Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-5669.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 5670. 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-Dec-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- -------------- adenosine_3512 -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.1394 -3.9484 0.3525 C -1.8981 0.415 0.0029 C 2.0432 3.45 0.6669 C -2.5818 -1.6057 0.1726 C -3.2499 -2.8405 0.2704 C -1.1866 -1.6004 0.1911 C 2.0159 1.9177 0.474 C 2.3187 1.4234 -0.9633 C 1.2158 0.3794 -1.2465 C 0.5886 0.1337 0.1396 N -4.5551 -2.9405 0.2961 N -2.5 -3.9738 0.3481 N -0.4852 -2.7605 0.2804 N -3.01 -0.3415 0.0505 N -0.7714 -0.325 0.1094 O 1.7982 3.7982 2.0252 O 3.6385 0.8858 -1.051 O 1.6949 -0.8239 -1.8452 O 0.7166 1.4041 0.7871 H -0.6106 -4.8184 0.413 H -1.9235 1.4323 -0.096 H 3.0197 3.8467 0.382 H 1.2796 3.9242 0.047 H 2.7271 1.4777 1.1831 H 2.2544 2.2304 -1.699 H 0.47 0.8114 -1.9211 H 1.1985 -0.5878 0.699 H -4.9582 -3.7836 0.2438 H -5.0876 -2.177 0.3747 H 1.8336 4.7778 2.0466 H 4.2345 1.6227 -0.7998 H 0.9097 -1.4037 -1.934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,12) 1.3608 estimate D2E/DX2 ! ! R2 R(1,13) 1.358 estimate D2E/DX2 ! ! R3 R(1,20) 1.0199 estimate D2E/DX2 ! ! R4 R(2,14) 1.3457 estimate D2E/DX2 ! ! R5 R(2,15) 1.3522 estimate D2E/DX2 ! ! R6 R(2,21) 1.0224 estimate D2E/DX2 ! ! R7 R(3,7) 1.5446 estimate D2E/DX2 ! ! R8 R(3,16) 1.4235 estimate D2E/DX2 ! ! R9 R(3,22) 1.0918 estimate D2E/DX2 ! ! R10 R(3,23) 1.0919 estimate D2E/DX2 ! ! R11 R(4,5) 1.4074 estimate D2E/DX2 ! ! R12 R(4,6) 1.3953 estimate D2E/DX2 ! ! R13 R(4,14) 1.3403 estimate D2E/DX2 ! ! R14 R(5,11) 1.3093 estimate D2E/DX2 ! ! R15 R(5,12) 1.3612 estimate D2E/DX2 ! ! R16 R(6,13) 1.3586 estimate D2E/DX2 ! ! R17 R(6,15) 1.3438 estimate D2E/DX2 ! ! R18 R(7,8) 1.5498 estimate D2E/DX2 ! ! R19 R(7,19) 1.4318 estimate D2E/DX2 ! ! R20 R(7,24) 1.0965 estimate D2E/DX2 ! ! R21 R(8,9) 1.5448 estimate D2E/DX2 ! ! R22 R(8,17) 1.4278 estimate D2E/DX2 ! ! R23 R(8,25) 1.0939 estimate D2E/DX2 ! ! R24 R(9,10) 1.5411 estimate D2E/DX2 ! ! R25 R(9,18) 1.4269 estimate D2E/DX2 ! ! R26 R(9,26) 1.0945 estimate D2E/DX2 ! ! R27 R(10,15) 1.4356 estimate D2E/DX2 ! ! R28 R(10,19) 1.4316 estimate D2E/DX2 ! ! R29 R(10,27) 1.0979 estimate D2E/DX2 ! ! R30 R(11,28) 0.936 estimate D2E/DX2 ! ! R31 R(11,29) 0.9342 estimate D2E/DX2 ! ! R32 R(16,30) 0.9805 estimate D2E/DX2 ! ! R33 R(17,31) 0.9805 estimate D2E/DX2 ! ! R34 R(18,32) 0.9801 estimate D2E/DX2 ! ! A1 A(12,1,13) 119.8539 estimate D2E/DX2 ! ! A2 A(12,1,20) 120.1762 estimate D2E/DX2 ! ! A3 A(13,1,20) 119.9695 estimate D2E/DX2 ! ! A4 A(14,2,15) 112.2127 estimate D2E/DX2 ! ! A5 A(14,2,21) 122.8369 estimate D2E/DX2 ! ! A6 A(15,2,21) 124.949 estimate D2E/DX2 ! ! A7 A(7,3,16) 111.0257 estimate D2E/DX2 ! ! A8 A(7,3,22) 110.0996 estimate D2E/DX2 ! ! A9 A(7,3,23) 110.3384 estimate D2E/DX2 ! ! A10 A(16,3,22) 108.3035 estimate D2E/DX2 ! ! A11 A(16,3,23) 108.3693 estimate D2E/DX2 ! ! A12 A(22,3,23) 108.6345 estimate D2E/DX2 ! ! A13 A(5,4,6) 118.4952 estimate D2E/DX2 ! ! A14 A(5,4,14) 133.018 estimate D2E/DX2 ! ! A15 A(6,4,14) 108.4858 estimate D2E/DX2 ! ! A16 A(4,5,11) 122.7939 estimate D2E/DX2 ! ! A17 A(4,5,12) 118.2256 estimate D2E/DX2 ! ! A18 A(11,5,12) 118.9796 estimate D2E/DX2 ! ! A19 A(4,6,13) 120.9206 estimate D2E/DX2 ! ! A20 A(4,6,15) 108.1648 estimate D2E/DX2 ! ! A21 A(13,6,15) 130.9146 estimate D2E/DX2 ! ! A22 A(3,7,8) 115.3892 estimate D2E/DX2 ! ! A23 A(3,7,19) 110.1561 estimate D2E/DX2 ! ! A24 A(3,7,24) 107.8098 estimate D2E/DX2 ! ! A25 A(8,7,19) 105.4084 estimate D2E/DX2 ! ! A26 A(8,7,24) 110.1851 estimate D2E/DX2 ! ! A27 A(19,7,24) 107.6525 estimate D2E/DX2 ! ! A28 A(7,8,9) 104.2451 estimate D2E/DX2 ! ! A29 A(7,8,17) 110.9566 estimate D2E/DX2 ! ! A30 A(7,8,25) 112.1448 estimate D2E/DX2 ! ! A31 A(9,8,17) 113.2169 estimate D2E/DX2 ! ! A32 A(9,8,25) 109.4689 estimate D2E/DX2 ! ! A33 A(17,8,25) 106.9056 estimate D2E/DX2 ! ! A34 A(8,9,10) 103.4982 estimate D2E/DX2 ! ! A35 A(8,9,18) 114.0241 estimate D2E/DX2 ! ! A36 A(8,9,26) 109.4343 estimate D2E/DX2 ! ! A37 A(10,9,18) 112.3084 estimate D2E/DX2 ! ! A38 A(10,9,26) 109.875 estimate D2E/DX2 ! ! A39 A(18,9,26) 107.6403 estimate D2E/DX2 ! ! A40 A(9,10,15) 114.6813 estimate D2E/DX2 ! ! A41 A(9,10,19) 103.2339 estimate D2E/DX2 ! ! A42 A(9,10,27) 109.6909 estimate D2E/DX2 ! ! A43 A(15,10,19) 112.1945 estimate D2E/DX2 ! ! A44 A(15,10,27) 109.0865 estimate D2E/DX2 ! ! A45 A(19,10,27) 107.6397 estimate D2E/DX2 ! ! A46 A(5,11,28) 119.8042 estimate D2E/DX2 ! ! A47 A(5,11,29) 120.4961 estimate D2E/DX2 ! ! A48 A(28,11,29) 119.6971 estimate D2E/DX2 ! ! A49 A(1,12,5) 122.376 estimate D2E/DX2 ! ! A50 A(1,13,6) 120.1131 estimate D2E/DX2 ! ! A51 A(2,14,4) 105.6338 estimate D2E/DX2 ! ! A52 A(2,15,6) 105.471 estimate D2E/DX2 ! ! A53 A(2,15,10) 128.0368 estimate D2E/DX2 ! ! A54 A(6,15,10) 126.4911 estimate D2E/DX2 ! ! A55 A(3,16,30) 105.0113 estimate D2E/DX2 ! ! A56 A(8,17,31) 105.2581 estimate D2E/DX2 ! ! A57 A(9,18,32) 105.5394 estimate D2E/DX2 ! ! A58 A(7,19,10) 107.4905 estimate D2E/DX2 ! ! D1 D(13,1,12,5) 0.1418 estimate D2E/DX2 ! ! D2 D(20,1,12,5) 179.9312 estimate D2E/DX2 ! ! D3 D(12,1,13,6) -0.6312 estimate D2E/DX2 ! ! D4 D(20,1,13,6) 179.5789 estimate D2E/DX2 ! ! D5 D(15,2,14,4) -0.8534 estimate D2E/DX2 ! ! D6 D(21,2,14,4) 179.5625 estimate D2E/DX2 ! ! D7 D(14,2,15,6) 1.6743 estimate D2E/DX2 ! ! D8 D(14,2,15,10) -177.9589 estimate D2E/DX2 ! ! D9 D(21,2,15,6) -178.752 estimate D2E/DX2 ! ! D10 D(21,2,15,10) 1.6148 estimate D2E/DX2 ! ! D11 D(16,3,7,8) -178.0389 estimate D2E/DX2 ! ! D12 D(16,3,7,19) 62.7848 estimate D2E/DX2 ! ! D13 D(16,3,7,24) -54.422 estimate D2E/DX2 ! ! D14 D(22,3,7,8) -58.1096 estimate D2E/DX2 ! ! D15 D(22,3,7,19) -177.2859 estimate D2E/DX2 ! ! D16 D(22,3,7,24) 65.5073 estimate D2E/DX2 ! ! D17 D(23,3,7,8) 61.7925 estimate D2E/DX2 ! ! D18 D(23,3,7,19) -57.3837 estimate D2E/DX2 ! ! D19 D(23,3,7,24) -174.5906 estimate D2E/DX2 ! ! D20 D(7,3,16,30) -179.9091 estimate D2E/DX2 ! ! D21 D(22,3,16,30) 59.0979 estimate D2E/DX2 ! ! D22 D(23,3,16,30) -58.578 estimate D2E/DX2 ! ! D23 D(6,4,5,11) 178.196 estimate D2E/DX2 ! ! D24 D(6,4,5,12) -1.4557 estimate D2E/DX2 ! ! D25 D(14,4,5,11) -2.2034 estimate D2E/DX2 ! ! D26 D(14,4,5,12) 178.1449 estimate D2E/DX2 ! ! D27 D(5,4,6,13) 1.011 estimate D2E/DX2 ! ! D28 D(5,4,6,15) -178.9695 estimate D2E/DX2 ! ! D29 D(14,4,6,13) -178.681 estimate D2E/DX2 ! ! D30 D(14,4,6,15) 1.3384 estimate D2E/DX2 ! ! D31 D(5,4,14,2) -179.9312 estimate D2E/DX2 ! ! D32 D(6,4,14,2) -0.3014 estimate D2E/DX2 ! ! D33 D(4,5,11,28) 171.6453 estimate D2E/DX2 ! ! D34 D(4,5,11,29) -8.9554 estimate D2E/DX2 ! ! D35 D(12,5,11,28) -8.7055 estimate D2E/DX2 ! ! D36 D(12,5,11,29) 170.6938 estimate D2E/DX2 ! ! D37 D(4,5,12,1) 0.9112 estimate D2E/DX2 ! ! D38 D(11,5,12,1) -178.754 estimate D2E/DX2 ! ! D39 D(4,6,13,1) 0.0381 estimate D2E/DX2 ! ! D40 D(15,6,13,1) -179.9864 estimate D2E/DX2 ! ! D41 D(4,6,15,2) -1.7813 estimate D2E/DX2 ! ! D42 D(4,6,15,10) 177.8593 estimate D2E/DX2 ! ! D43 D(13,6,15,2) 178.2408 estimate D2E/DX2 ! ! D44 D(13,6,15,10) -2.1186 estimate D2E/DX2 ! ! D45 D(3,7,8,9) -133.2891 estimate D2E/DX2 ! ! D46 D(3,7,8,17) 104.5187 estimate D2E/DX2 ! ! D47 D(3,7,8,25) -14.9575 estimate D2E/DX2 ! ! D48 D(19,7,8,9) -11.5238 estimate D2E/DX2 ! ! D49 D(19,7,8,17) -133.716 estimate D2E/DX2 ! ! D50 D(19,7,8,25) 106.8079 estimate D2E/DX2 ! ! D51 D(24,7,8,9) 104.354 estimate D2E/DX2 ! ! D52 D(24,7,8,17) -17.8382 estimate D2E/DX2 ! ! D53 D(24,7,8,25) -137.3143 estimate D2E/DX2 ! ! D54 D(3,7,19,10) 158.8061 estimate D2E/DX2 ! ! D55 D(8,7,19,10) 33.7115 estimate D2E/DX2 ! ! D56 D(24,7,19,10) -83.8895 estimate D2E/DX2 ! ! D57 D(7,8,9,10) -12.4727 estimate D2E/DX2 ! ! D58 D(7,8,9,18) -134.7756 estimate D2E/DX2 ! ! D59 D(7,8,9,26) 104.6209 estimate D2E/DX2 ! ! D60 D(17,8,9,10) 108.2193 estimate D2E/DX2 ! ! D61 D(17,8,9,18) -14.0836 estimate D2E/DX2 ! ! D62 D(17,8,9,26) -134.6871 estimate D2E/DX2 ! ! D63 D(25,8,9,10) -132.6209 estimate D2E/DX2 ! ! D64 D(25,8,9,18) 105.0762 estimate D2E/DX2 ! ! D65 D(25,8,9,26) -15.5273 estimate D2E/DX2 ! ! D66 D(7,8,17,31) -59.8377 estimate D2E/DX2 ! ! D67 D(9,8,17,31) -176.6458 estimate D2E/DX2 ! ! D68 D(25,8,17,31) 62.7292 estimate D2E/DX2 ! ! D69 D(8,9,10,15) 154.6784 estimate D2E/DX2 ! ! D70 D(8,9,10,19) 32.3245 estimate D2E/DX2 ! ! D71 D(8,9,10,27) -82.1818 estimate D2E/DX2 ! ! D72 D(18,9,10,15) -81.8827 estimate D2E/DX2 ! ! D73 D(18,9,10,19) 155.7634 estimate D2E/DX2 ! ! D74 D(18,9,10,27) 41.2571 estimate D2E/DX2 ! ! D75 D(26,9,10,15) 37.8945 estimate D2E/DX2 ! ! D76 D(26,9,10,19) -84.4594 estimate D2E/DX2 ! ! D77 D(26,9,10,27) 161.0343 estimate D2E/DX2 ! ! D78 D(8,9,18,32) 177.7076 estimate D2E/DX2 ! ! D79 D(10,9,18,32) 60.3779 estimate D2E/DX2 ! ! D80 D(26,9,18,32) -60.6916 estimate D2E/DX2 ! ! D81 D(9,10,15,2) -83.8823 estimate D2E/DX2 ! ! D82 D(9,10,15,6) 96.5575 estimate D2E/DX2 ! ! D83 D(19,10,15,2) 33.4786 estimate D2E/DX2 ! ! D84 D(19,10,15,6) -146.0816 estimate D2E/DX2 ! ! D85 D(27,10,15,2) 152.6541 estimate D2E/DX2 ! ! D86 D(27,10,15,6) -26.9061 estimate D2E/DX2 ! ! D87 D(9,10,19,7) -41.812 estimate D2E/DX2 ! ! D88 D(15,10,19,7) -165.8149 estimate D2E/DX2 ! ! D89 D(27,10,19,7) 74.1641 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 191 maximum allowed number of steps= 192. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.442646 0.000000 3 C 8.060032 5.018562 0.000000 4 C 2.757014 2.139970 6.869866 0.000000 5 C 2.385035 3.535138 8.230705 1.407357 0.000000 6 C 2.354014 2.145574 6.013696 1.395333 2.408598 7 C 6.661967 4.218938 1.544636 5.800348 7.100040 8 C 6.522731 4.442051 2.615446 5.872020 7.121247 9 C 5.180118 3.355390 3.711371 4.514004 5.710623 10 C 4.437888 2.506291 3.659474 3.616357 4.857680 11 N 3.561748 4.290104 9.193125 2.385552 1.309277 12 N 1.360844 4.443311 8.709484 2.376003 1.361160 13 N 1.358044 3.486702 6.716584 2.396021 2.765875 14 N 4.074319 1.345689 6.347460 1.340323 2.520101 15 N 3.650144 1.352182 4.741667 2.218498 3.535056 16 O 8.452055 5.403552 1.423463 7.198518 8.522615 17 O 6.940290 5.655643 3.474375 6.811527 7.942384 18 O 4.756642 4.226109 4.969726 4.793004 5.743996 19 O 5.681802 2.903437 2.441316 4.507322 5.832386 20 H 1.019897 5.405027 8.687552 3.776885 3.301262 21 H 5.455996 1.022412 4.515289 3.120088 4.488920 22 H 8.835302 6.008747 1.091829 7.819803 9.167278 23 H 8.241524 4.734364 1.091891 6.745812 8.144166 24 H 6.714334 4.890264 2.150383 6.221968 7.429966 25 H 7.341941 4.841012 2.670115 6.450378 7.738855 26 H 5.514991 3.076818 4.016829 4.420343 5.654795 27 H 4.108463 3.328527 4.125334 3.950175 5.004660 28 H 3.823900 5.201008 10.075891 3.224220 1.951521 29 H 4.327428 4.126695 9.088279 2.578034 1.956592 30 H 9.373114 6.093958 1.926281 7.984780 9.329274 31 H 7.825839 6.301718 3.208119 7.604609 8.779620 32 H 3.987780 3.865617 5.622091 4.082786 4.921996 6 7 8 9 10 6 C 0.000000 7 C 4.765823 0.000000 8 C 4.771073 1.549791 0.000000 9 C 3.428969 2.442672 1.544839 0.000000 10 C 2.482154 2.309040 2.423419 1.541110 0.000000 11 N 3.626801 8.173848 8.238861 6.834079 5.994401 12 N 2.717112 7.424216 7.353190 5.941403 5.143392 13 N 1.358591 5.308346 5.187838 3.883786 3.090188 14 N 2.220222 5.526573 5.704183 4.478760 3.630933 15 N 1.343767 3.596064 3.708949 2.506713 1.435590 16 O 6.435669 2.447426 3.852496 4.767746 4.295018 17 O 5.568267 2.454236 1.427787 2.482768 3.359326 18 O 3.612826 3.605288 2.493438 1.426853 2.465832 19 O 3.606162 1.431781 2.372972 2.331253 1.431627 20 H 3.276666 7.230302 7.031008 5.753851 5.102560 21 H 3.134121 4.009911 4.329960 3.505346 2.837695 22 H 6.884788 2.176492 2.858954 4.234175 4.444702 23 H 6.051786 2.179566 2.890404 3.773966 3.854082 24 H 5.076988 1.096462 2.185583 3.064840 2.732839 25 H 5.485252 2.208301 1.093909 2.170172 3.248306 26 H 3.608669 3.057811 2.170165 1.094498 2.172516 27 H 2.640459 2.645052 2.839545 2.172728 1.097938 28 H 4.358223 9.010876 9.029021 7.594066 6.791398 29 H 3.947655 8.199765 8.343045 6.992591 6.133013 30 H 7.296980 3.269018 4.532860 5.529205 5.172460 31 H 6.384245 2.575224 1.933066 3.295131 4.048726 32 H 2.991524 4.248981 3.304547 1.935407 2.601254 11 12 13 14 15 11 N 0.000000 12 N 2.300837 0.000000 13 N 4.073909 2.352892 0.000000 14 N 3.033555 3.679982 3.504145 0.000000 15 N 4.603486 4.044599 2.458213 2.239436 0.000000 16 O 9.421480 9.038317 7.160642 6.644949 5.222443 17 O 9.142775 7.953262 5.663306 6.849972 4.718027 18 O 6.937410 5.685914 3.608522 5.095338 3.186220 19 O 6.848901 6.281803 4.364053 4.180580 2.379750 20 H 4.370269 2.070602 2.065977 5.092265 4.506515 21 H 5.118637 5.454860 4.448590 2.085260 2.111309 22 H 10.171089 9.572275 7.479956 7.349027 5.643565 23 H 9.012762 8.760961 6.917674 6.049535 4.718707 24 H 8.563743 7.598595 5.394078 6.124262 4.079468 25 H 8.779973 8.080039 6.027646 6.114681 4.353831 26 H 6.651643 6.071928 4.303194 4.162545 2.637311 27 H 6.229080 5.026632 2.780413 4.265289 2.072968 28 H 0.935971 2.467752 4.588660 3.959912 5.432244 29 H 0.934166 3.150376 4.640199 2.791162 4.704240 30 H 10.171130 9.912391 8.082219 7.324760 6.047920 31 H 9.963978 8.831307 6.531067 7.554063 5.447863 32 H 6.099110 4.841430 2.947918 4.520017 2.857477 16 17 18 19 20 16 O 0.000000 17 O 4.618634 0.000000 18 O 6.029467 2.707657 0.000000 19 O 2.904215 3.490666 3.584698 0.000000 20 H 9.091056 7.261959 5.135253 6.373454 0.000000 21 H 4.893672 5.669791 4.609008 2.784024 6.407342 22 H 2.048053 3.347138 5.341350 3.381519 9.394892 23 H 2.048926 4.000236 5.128094 2.686191 8.952087 24 H 2.637557 2.484391 3.941243 2.050450 7.167578 25 H 4.066421 2.035580 3.108563 3.037811 7.896477 26 H 5.124292 3.286640 2.044590 2.783245 6.189537 27 H 4.621195 3.344787 2.602904 2.051257 4.610056 28 H 10.310481 9.868285 7.575453 7.707838 4.472255 29 H 9.265064 9.357253 7.263687 6.832502 5.198268 30 H 0.980473 5.291545 6.822345 3.770395 10.036425 31 H 4.318447 0.980479 3.678081 3.865444 8.150684 32 H 6.597307 3.669857 0.980098 3.914769 4.413604 21 22 23 24 25 21 H 0.000000 22 H 5.522050 0.000000 23 H 4.060771 1.773747 0.000000 24 H 4.823509 2.517844 3.061265 0.000000 25 H 4.545484 2.743842 2.620632 3.016041 0.000000 26 H 3.073329 4.584570 3.770729 3.895448 2.290627 27 H 3.802593 4.804378 4.559586 2.614816 3.848062 28 H 6.044045 11.040266 9.917614 9.360951 9.589800 29 H 4.822876 10.100165 8.824583 8.664865 8.810810 30 H 5.467989 2.246035 2.243646 3.526278 4.549268 31 H 6.201012 2.796170 3.839975 2.495029 2.258020 32 H 4.410007 6.114136 5.696289 4.617545 3.882026 26 27 28 29 30 26 H 0.000000 27 H 3.058332 0.000000 28 H 7.434122 6.951640 0.000000 29 H 6.714771 6.491978 1.617109 0.000000 30 H 5.773593 5.568576 11.075929 9.953266 0.000000 31 H 4.010858 4.043514 10.715545 10.135024 4.880673 32 H 2.258356 2.771604 6.696192 6.472688 7.410109 31 32 31 H 0.000000 32 H 4.636788 0.000000 Framework group C1[X(C10H13N5O4)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.301721 1.558027 1.149265 2 6 0 0.750916 -1.486774 -0.840632 3 6 0 -4.177576 -1.247416 0.075146 4 6 0 2.664209 -0.724697 -0.259237 5 6 0 4.010345 -0.412065 0.006907 6 6 0 1.673946 0.131832 0.223143 7 6 0 -3.076206 -0.213207 0.396545 8 6 0 -2.950505 0.958270 -0.610277 9 6 0 -1.434347 1.058994 -0.888932 10 6 0 -0.807797 0.173592 0.205837 11 7 0 5.004214 -1.173882 -0.375283 12 7 0 4.281821 0.729038 0.697516 13 7 0 1.998746 1.254118 0.916503 14 7 0 2.072391 -1.726836 -0.924018 15 7 0 0.478056 -0.371228 -0.126838 16 8 0 -4.241387 -2.254304 1.079313 17 8 0 -3.504322 2.158034 -0.069508 18 8 0 -0.926419 2.392145 -0.863873 19 8 0 -1.792160 -0.846565 0.405500 20 1 0 3.543279 2.404438 1.664462 21 1 0 0.048968 -2.094205 -1.269144 22 1 0 -5.150509 -0.754901 0.021104 23 1 0 -3.977009 -1.729852 -0.883632 24 1 0 -3.263299 0.173395 1.405387 25 1 0 -3.480532 0.756681 -1.545730 26 1 0 -1.216899 0.639715 -1.876276 27 1 0 -0.725233 0.743756 1.140484 28 1 0 5.885006 -0.871630 -0.280985 29 1 0 4.841502 -2.020946 -0.733994 30 1 0 -4.958868 -2.856578 0.789805 31 1 0 -4.445107 1.949324 0.111332 32 1 0 0.038180 2.308518 -1.016019 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8124170 0.2027148 0.1763712 311 basis functions, 584 primitive gaussians, 311 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1486.5210088035 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -963.454814903 A.U. after 15 cycles Convg = 0.6520D-08 -V/T = 2.0084 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17148 -19.15791 -19.15699 -19.15303 -14.41171 Alpha occ. eigenvalues -- -14.34832 -14.32400 -14.31604 -14.31192 -10.29137 Alpha occ. eigenvalues -- -10.26984 -10.25802 -10.25621 -10.25577 -10.25321 Alpha occ. eigenvalues -- -10.25232 -10.25161 -10.24328 -10.20458 -1.07864 Alpha occ. eigenvalues -- -1.04511 -1.03228 -1.02639 -1.01767 -0.98234 Alpha occ. eigenvalues -- -0.93225 -0.90548 -0.84225 -0.78281 -0.77214 Alpha occ. eigenvalues -- -0.76253 -0.70242 -0.67528 -0.64853 -0.63255 Alpha occ. eigenvalues -- -0.60410 -0.60061 -0.57654 -0.56845 -0.55327 Alpha occ. eigenvalues -- -0.53193 -0.51793 -0.51270 -0.50684 -0.49074 Alpha occ. eigenvalues -- -0.47450 -0.46745 -0.46569 -0.44920 -0.44310 Alpha occ. eigenvalues -- -0.44112 -0.43371 -0.42558 -0.40327 -0.38767 Alpha occ. eigenvalues -- -0.38087 -0.35685 -0.35446 -0.34786 -0.33035 Alpha occ. eigenvalues -- -0.30386 -0.29686 -0.28851 -0.28179 -0.27465 Alpha occ. eigenvalues -- -0.27096 -0.26681 -0.25649 -0.22293 -0.21056 Alpha virt. eigenvalues -- -0.02183 0.00736 0.02831 0.04388 0.05427 Alpha virt. eigenvalues -- 0.07705 0.08768 0.10165 0.10716 0.12195 Alpha virt. eigenvalues -- 0.13838 0.14302 0.14773 0.15263 0.15739 Alpha virt. eigenvalues -- 0.16163 0.17225 0.17472 0.18123 0.19065 Alpha virt. eigenvalues -- 0.20321 0.21488 0.22579 0.22944 0.23516 Alpha virt. eigenvalues -- 0.24320 0.25880 0.27868 0.29476 0.30970 Alpha virt. eigenvalues -- 0.32747 0.33582 0.34699 0.36923 0.38376 Alpha virt. eigenvalues -- 0.40376 0.43844 0.46107 0.49472 0.50551 Alpha virt. eigenvalues -- 0.52340 0.53069 0.53622 0.54726 0.56414 Alpha virt. eigenvalues -- 0.56795 0.57488 0.57806 0.59040 0.59592 Alpha virt. eigenvalues -- 0.59983 0.60347 0.61292 0.61842 0.62762 Alpha virt. eigenvalues -- 0.63818 0.66055 0.66727 0.68419 0.68915 Alpha virt. eigenvalues -- 0.70248 0.70503 0.71639 0.72229 0.74079 Alpha virt. eigenvalues -- 0.74885 0.75744 0.77108 0.78878 0.79269 Alpha virt. eigenvalues -- 0.80217 0.81397 0.82207 0.83321 0.84021 Alpha virt. eigenvalues -- 0.84321 0.84983 0.86150 0.87178 0.88104 Alpha virt. eigenvalues -- 0.88723 0.90353 0.90720 0.91398 0.91945 Alpha virt. eigenvalues -- 0.93110 0.93337 0.94331 0.95345 0.95830 Alpha virt. eigenvalues -- 0.97027 0.97672 0.98749 0.99375 1.00303 Alpha virt. eigenvalues -- 1.03628 1.05320 1.06092 1.06817 1.07928 Alpha virt. eigenvalues -- 1.08486 1.09409 1.12627 1.15295 1.16152 Alpha virt. eigenvalues -- 1.17722 1.20609 1.23338 1.25657 1.27200 Alpha virt. eigenvalues -- 1.28650 1.29203 1.29358 1.32623 1.34101 Alpha virt. eigenvalues -- 1.34605 1.35869 1.37044 1.38145 1.39351 Alpha virt. eigenvalues -- 1.41130 1.44160 1.46953 1.47809 1.48196 Alpha virt. eigenvalues -- 1.50051 1.53369 1.54295 1.55709 1.58378 Alpha virt. eigenvalues -- 1.59100 1.60391 1.61787 1.63009 1.65030 Alpha virt. eigenvalues -- 1.65609 1.66936 1.69394 1.72068 1.72455 Alpha virt. eigenvalues -- 1.73137 1.74580 1.75981 1.77547 1.79281 Alpha virt. eigenvalues -- 1.80736 1.82807 1.83498 1.85447 1.85882 Alpha virt. eigenvalues -- 1.86461 1.89538 1.90872 1.91958 1.94118 Alpha virt. eigenvalues -- 1.94339 1.96752 1.97740 2.00018 2.01680 Alpha virt. eigenvalues -- 2.04271 2.05200 2.05965 2.07695 2.08903 Alpha virt. eigenvalues -- 2.10868 2.14202 2.15130 2.16164 2.18580 Alpha virt. eigenvalues -- 2.19939 2.20395 2.21177 2.22376 2.24218 Alpha virt. eigenvalues -- 2.24749 2.26103 2.28812 2.31275 2.32561 Alpha virt. eigenvalues -- 2.33307 2.34772 2.37092 2.37687 2.38907 Alpha virt. eigenvalues -- 2.39359 2.40540 2.43222 2.44399 2.45136 Alpha virt. eigenvalues -- 2.47875 2.50458 2.51395 2.51972 2.53981 Alpha virt. eigenvalues -- 2.56101 2.56993 2.60021 2.60763 2.63432 Alpha virt. eigenvalues -- 2.65519 2.67298 2.69479 2.70400 2.73613 Alpha virt. eigenvalues -- 2.75162 2.77710 2.78952 2.79813 2.82105 Alpha virt. eigenvalues -- 2.84280 2.85500 2.90207 2.91053 2.97078 Alpha virt. eigenvalues -- 3.00307 3.01300 3.02581 3.08755 3.24543 Alpha virt. eigenvalues -- 3.34587 3.48958 3.68568 3.75207 3.89737 Alpha virt. eigenvalues -- 3.94957 4.04887 4.08224 4.08585 4.14851 Alpha virt. eigenvalues -- 4.18668 4.23251 4.25958 4.30432 4.35119 Alpha virt. eigenvalues -- 4.41692 4.47706 4.47843 4.59101 4.72461 Alpha virt. eigenvalues -- 4.77981 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.179232 2 C 0.205128 3 C -0.047384 4 C 0.223013 5 C 0.474856 6 C 0.496842 7 C 0.129270 8 C 0.075290 9 C 0.114751 10 C 0.260624 11 N -0.729441 12 N -0.537738 13 N -0.549576 14 N -0.548853 15 N -0.491174 16 O -0.609044 17 O -0.607186 18 O -0.608841 19 O -0.520524 20 H 0.163514 21 H 0.174372 22 H 0.119240 23 H 0.132960 24 H 0.157088 25 H 0.134100 26 H 0.134758 27 H 0.190333 28 H 0.341467 29 H 0.350692 30 H 0.395589 31 H 0.391372 32 H 0.405268 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.342746 2 C 0.379501 3 C 0.204817 4 C 0.223013 5 C 0.474856 6 C 0.496842 7 C 0.286357 8 C 0.209390 9 C 0.249509 10 C 0.450957 11 N -0.037282 12 N -0.537738 13 N -0.549576 14 N -0.548853 15 N -0.491174 16 O -0.213455 17 O -0.215814 18 O -0.203572 19 O -0.520524 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 31 H 0.000000 32 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 5981.3547 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.9350 Y= -2.6963 Z= -2.6118 Tot= 4.7650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.085991966 RMS 0.014436309 Step number 1 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00297 0.00979 0.01221 0.01324 Eigenvalues --- 0.01337 0.01381 0.01823 0.02100 0.02169 Eigenvalues --- 0.02224 0.02228 0.02267 0.02308 0.02354 Eigenvalues --- 0.02384 0.02398 0.02892 0.02892 0.03007 Eigenvalues --- 0.03585 0.04087 0.04791 0.04928 0.04951 Eigenvalues --- 0.05217 0.05259 0.05664 0.05835 0.06076 Eigenvalues --- 0.06327 0.07964 0.08613 0.10559 0.11551 Eigenvalues --- 0.13474 0.13851 0.15425 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16889 0.19135 0.20200 0.22053 0.23225 Eigenvalues --- 0.23653 0.24996 0.24997 0.24999 0.24999 Eigenvalues --- 0.25000 0.25932 0.27050 0.28023 0.28112 Eigenvalues --- 0.33911 0.34076 0.34298 0.34365 0.34595 Eigenvalues --- 0.34602 0.38342 0.38496 0.39831 0.40197 Eigenvalues --- 0.41309 0.41445 0.41943 0.43209 0.43956 Eigenvalues --- 0.44355 0.49371 0.50168 0.51013 0.51292 Eigenvalues --- 0.51293 0.51366 0.51910 0.52903 0.53153 Eigenvalues --- 0.55761 0.56624 0.60980 0.61423 0.64681 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Quadratic step=9.681D-01 exceeds max=3.000D-01 adjusted using Lamda=-2.385D-01. Angle between NR and scaled steps= 50.37 degrees. Angle between quadratic step and forces= 16.71 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03689457 RMS(Int)= 0.00053277 Iteration 2 RMS(Cart)= 0.00081165 RMS(Int)= 0.00011193 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00011193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57162 -0.01199 0.00000 -0.01722 -0.01702 2.55460 R2 2.56633 -0.02687 0.00000 -0.03655 -0.03629 2.53004 R3 1.92733 0.05345 0.00000 0.07836 0.07836 2.00569 R4 2.54298 -0.02511 0.00000 -0.03296 -0.03301 2.50997 R5 2.55525 0.03283 0.00000 0.04113 0.04112 2.59638 R6 1.93208 0.04847 0.00000 0.07148 0.07148 2.00356 R7 2.91894 -0.01748 0.00000 -0.03363 -0.03363 2.88531 R8 2.68996 0.00227 0.00000 0.00345 0.00345 2.69341 R9 2.06326 0.00720 0.00000 0.01231 0.01231 2.07557 R10 2.06338 0.00615 0.00000 0.01053 0.01053 2.07390 R11 2.65952 0.00410 0.00000 0.00796 0.00771 2.66723 R12 2.63680 0.00480 0.00000 0.01004 0.00990 2.64669 R13 2.53284 0.03859 0.00000 0.04742 0.04740 2.58024 R14 2.47418 0.04921 0.00000 0.05559 0.05559 2.52976 R15 2.57222 -0.02230 0.00000 -0.02901 -0.02907 2.54315 R16 2.56736 -0.02823 0.00000 -0.03681 -0.03675 2.53062 R17 2.53935 0.02560 0.00000 0.03298 0.03302 2.57238 R18 2.92868 0.00172 0.00000 0.00410 0.00409 2.93277 R19 2.70567 0.00170 0.00000 0.00196 0.00194 2.70761 R20 2.07201 0.00236 0.00000 0.00407 0.00407 2.07608 R21 2.91932 -0.00574 0.00000 -0.00970 -0.00970 2.90962 R22 2.69813 -0.00163 0.00000 -0.00251 -0.00251 2.69562 R23 2.06719 0.00386 0.00000 0.00663 0.00663 2.07382 R24 2.91228 0.00056 0.00000 0.00108 0.00107 2.91335 R25 2.69636 -0.00728 0.00000 -0.01115 -0.01115 2.68522 R26 2.06830 0.00339 0.00000 0.00582 0.00582 2.07413 R27 2.71287 0.00348 0.00000 0.00544 0.00544 2.71831 R28 2.70538 -0.00731 0.00000 -0.01248 -0.01243 2.69295 R29 2.07480 -0.00057 0.00000 -0.00099 -0.00099 2.07381 R30 1.76873 0.08362 0.00000 0.09856 0.09856 1.86729 R31 1.76532 0.08599 0.00000 0.10084 0.10084 1.86616 R32 1.85283 -0.01051 0.00000 -0.01399 -0.01399 1.83883 R33 1.85284 -0.00974 0.00000 -0.01297 -0.01297 1.83987 R34 1.85212 -0.00798 0.00000 -0.01061 -0.01061 1.84151 A1 2.09185 0.04531 0.00000 0.09332 0.09371 2.18556 A2 2.09747 -0.02268 0.00000 -0.04673 -0.04693 2.05054 A3 2.09386 -0.02263 0.00000 -0.04659 -0.04678 2.04708 A4 1.95848 0.00535 0.00000 0.00928 0.00918 1.96766 A5 2.14391 0.00249 0.00000 0.00833 0.00838 2.15229 A6 2.18077 -0.00784 0.00000 -0.01760 -0.01755 2.16322 A7 1.93776 -0.01209 0.00000 -0.02610 -0.02609 1.91168 A8 1.92160 -0.00407 0.00000 -0.01380 -0.01375 1.90785 A9 1.92577 -0.00199 0.00000 -0.00770 -0.00762 1.91815 A10 1.89025 0.00920 0.00000 0.02343 0.02313 1.91339 A11 1.89140 0.00937 0.00000 0.02471 0.02453 1.91593 A12 1.89603 0.00020 0.00000 0.00109 0.00072 1.89675 A13 2.06813 -0.01357 0.00000 -0.02364 -0.02410 2.04403 A14 2.32160 -0.00303 0.00000 -0.01001 -0.00975 2.31185 A15 1.89343 0.01659 0.00000 0.03366 0.03386 1.92729 A16 2.14316 0.00016 0.00000 -0.00120 -0.00102 2.14214 A17 2.06343 -0.00151 0.00000 -0.00004 -0.00040 2.06303 A18 2.07659 0.00135 0.00000 0.00125 0.00142 2.07801 A19 2.11046 0.02852 0.00000 0.05835 0.05819 2.16866 A20 1.88783 -0.02107 0.00000 -0.03985 -0.03977 1.84807 A21 2.28489 -0.00745 0.00000 -0.01849 -0.01844 2.26645 A22 2.01392 -0.00382 0.00000 -0.00907 -0.00906 2.00486 A23 1.92259 -0.00431 0.00000 -0.01059 -0.01051 1.91208 A24 1.88164 0.00442 0.00000 0.01062 0.01058 1.89221 A25 1.83972 0.00717 0.00000 0.01679 0.01674 1.85646 A26 1.92309 -0.00356 0.00000 -0.01018 -0.01016 1.91293 A27 1.87889 0.00017 0.00000 0.00280 0.00284 1.88173 A28 1.81942 -0.00457 0.00000 -0.01041 -0.01042 1.80900 A29 1.93656 0.00675 0.00000 0.01686 0.01673 1.95329 A30 1.95730 -0.00186 0.00000 -0.00621 -0.00626 1.95104 A31 1.97601 -0.00505 0.00000 -0.01505 -0.01493 1.96108 A32 1.91059 0.00176 0.00000 0.00273 0.00269 1.91328 A33 1.86585 0.00269 0.00000 0.01109 0.01106 1.87692 A34 1.80638 -0.00128 0.00000 -0.00365 -0.00367 1.80271 A35 1.99010 -0.00503 0.00000 -0.01328 -0.01327 1.97683 A36 1.90999 -0.00017 0.00000 -0.00266 -0.00264 1.90735 A37 1.96015 0.00530 0.00000 0.01285 0.01287 1.97302 A38 1.91768 -0.00346 0.00000 -0.00925 -0.00935 1.90833 A39 1.87868 0.00422 0.00000 0.01461 0.01460 1.89328 A40 2.00157 0.00288 0.00000 0.00652 0.00663 2.00819 A41 1.80177 0.00706 0.00000 0.01554 0.01555 1.81732 A42 1.91447 -0.00327 0.00000 -0.00709 -0.00721 1.90726 A43 1.95816 -0.01213 0.00000 -0.03062 -0.03064 1.92752 A44 1.90392 0.00015 0.00000 -0.00143 -0.00138 1.90254 A45 1.87867 0.00579 0.00000 0.01868 0.01866 1.89733 A46 2.09098 -0.00133 0.00000 -0.00334 -0.00334 2.08764 A47 2.10305 0.00023 0.00000 0.00057 0.00057 2.10362 A48 2.08911 0.00110 0.00000 0.00277 0.00277 2.09187 A49 2.13586 -0.01711 0.00000 -0.03821 -0.03809 2.09777 A50 2.09637 -0.04165 0.00000 -0.08977 -0.08932 2.00705 A51 1.84366 -0.00744 0.00000 -0.01788 -0.01806 1.82560 A52 1.84082 0.00663 0.00000 0.01500 0.01498 1.85580 A53 2.23466 -0.00328 0.00000 -0.00743 -0.00742 2.22724 A54 2.20769 -0.00335 0.00000 -0.00757 -0.00757 2.20012 A55 1.83279 0.00715 0.00000 0.01795 0.01795 1.85074 A56 1.83710 0.00462 0.00000 0.01159 0.01159 1.84869 A57 1.84201 0.00519 0.00000 0.01301 0.01301 1.85502 A58 1.87606 -0.01071 0.00000 -0.02456 -0.02452 1.85154 D1 0.00248 0.00054 0.00000 0.00184 0.00183 0.00431 D2 3.14039 0.00049 0.00000 0.00182 0.00179 -3.14100 D3 -0.01102 0.00011 0.00000 0.00063 0.00058 -0.01044 D4 3.13424 0.00017 0.00000 0.00065 0.00062 3.13486 D5 -0.01489 0.00080 0.00000 0.00301 0.00298 -0.01192 D6 3.13396 0.00077 0.00000 0.00259 0.00252 3.13647 D7 0.02922 -0.00122 0.00000 -0.00512 -0.00519 0.02403 D8 -3.10597 -0.00097 0.00000 -0.00415 -0.00420 -3.11017 D9 -3.11981 -0.00114 0.00000 -0.00455 -0.00460 -3.12441 D10 0.02818 -0.00089 0.00000 -0.00358 -0.00361 0.02458 D11 -3.10737 0.00340 0.00000 0.01001 0.01001 -3.09736 D12 1.09580 -0.00009 0.00000 0.00230 0.00226 1.09806 D13 -0.94984 -0.00048 0.00000 -0.00136 -0.00141 -0.95125 D14 -1.01420 0.00445 0.00000 0.01347 0.01355 -1.00066 D15 -3.09422 0.00096 0.00000 0.00576 0.00579 -3.08843 D16 1.14332 0.00058 0.00000 0.00209 0.00213 1.14544 D17 1.07848 0.00085 0.00000 0.00112 0.00113 1.07962 D18 -1.00154 -0.00264 0.00000 -0.00659 -0.00662 -1.00816 D19 -3.04718 -0.00303 0.00000 -0.01026 -0.01028 -3.05746 D20 -3.14001 -0.00074 0.00000 -0.00219 -0.00220 3.14098 D21 1.03145 0.00580 0.00000 0.01581 0.01621 1.04767 D22 -1.02238 -0.00462 0.00000 -0.01187 -0.01227 -1.03464 D23 3.11011 0.00062 0.00000 0.00216 0.00221 3.11232 D24 -0.02541 0.00012 0.00000 0.00030 0.00036 -0.02504 D25 -0.03846 0.00089 0.00000 0.00338 0.00339 -0.03507 D26 3.10921 0.00039 0.00000 0.00151 0.00154 3.11075 D27 0.01765 0.00054 0.00000 0.00204 0.00215 0.01980 D28 -3.12361 -0.00099 0.00000 -0.00355 -0.00354 -3.12715 D29 -3.11857 0.00037 0.00000 0.00121 0.00134 -3.11723 D30 0.02336 -0.00116 0.00000 -0.00438 -0.00435 0.01901 D31 -3.14039 -0.00009 0.00000 -0.00039 -0.00031 -3.14070 D32 -0.00526 0.00007 0.00000 0.00058 0.00064 -0.00462 D33 2.99578 0.00225 0.00000 0.00838 0.00838 3.00416 D34 -0.15630 0.00212 0.00000 0.00791 0.00792 -0.14838 D35 -0.15194 0.00274 0.00000 0.01025 0.01024 -0.14170 D36 2.97917 0.00261 0.00000 0.00979 0.00978 2.98895 D37 0.01590 -0.00036 0.00000 -0.00168 -0.00164 0.01426 D38 -3.11985 -0.00083 0.00000 -0.00346 -0.00341 -3.12326 D39 0.00067 -0.00086 0.00000 -0.00293 -0.00299 -0.00233 D40 -3.14135 0.00106 0.00000 0.00410 0.00415 -3.13721 D41 -0.03109 0.00176 0.00000 0.00625 0.00615 -0.02493 D42 3.10423 0.00151 0.00000 0.00530 0.00518 3.10941 D43 3.11089 0.00001 0.00000 -0.00012 0.00000 3.11089 D44 -0.03698 -0.00024 0.00000 -0.00107 -0.00098 -0.03795 D45 -2.32633 0.00057 0.00000 0.00174 0.00174 -2.32459 D46 1.82419 0.00578 0.00000 0.01705 0.01712 1.84132 D47 -0.26106 -0.00101 0.00000 -0.00440 -0.00433 -0.26538 D48 -0.20113 -0.00202 0.00000 -0.00505 -0.00507 -0.20620 D49 -2.33378 0.00318 0.00000 0.01026 0.01031 -2.32348 D50 1.86415 -0.00361 0.00000 -0.01119 -0.01114 1.85300 D51 1.82132 0.00033 0.00000 0.00239 0.00231 1.82364 D52 -0.31134 0.00554 0.00000 0.01771 0.01769 -0.29364 D53 -2.39659 -0.00125 0.00000 -0.00375 -0.00376 -2.40034 D54 2.77169 -0.00138 0.00000 -0.00296 -0.00295 2.76873 D55 0.58838 0.00124 0.00000 0.00363 0.00370 0.59208 D56 -1.46415 0.00165 0.00000 0.00558 0.00556 -1.45859 D57 -0.21769 0.00050 0.00000 0.00041 0.00045 -0.21724 D58 -2.35228 -0.00231 0.00000 -0.00543 -0.00544 -2.35772 D59 1.82598 -0.00422 0.00000 -0.01333 -0.01335 1.81263 D60 1.88878 0.00299 0.00000 0.00593 0.00601 1.89479 D61 -0.24580 0.00017 0.00000 0.00008 0.00012 -0.24568 D62 -2.35073 -0.00174 0.00000 -0.00782 -0.00779 -2.35852 D63 -2.31467 0.00435 0.00000 0.01213 0.01219 -2.30248 D64 1.83393 0.00154 0.00000 0.00628 0.00630 1.84023 D65 -0.27100 -0.00037 0.00000 -0.00161 -0.00160 -0.27261 D66 -1.04436 -0.00321 0.00000 -0.00920 -0.00935 -1.05372 D67 -3.08305 0.00129 0.00000 0.00233 0.00236 -3.08069 D68 1.09483 0.00033 0.00000 0.00055 0.00067 1.09550 D69 2.69965 -0.00352 0.00000 -0.01153 -0.01146 2.68818 D70 0.56417 0.00499 0.00000 0.01193 0.01200 0.57617 D71 -1.43434 -0.00379 0.00000 -0.01421 -0.01413 -1.44847 D72 -1.42912 -0.00751 0.00000 -0.02288 -0.02286 -1.45199 D73 2.71858 0.00099 0.00000 0.00057 0.00060 2.71918 D74 0.72007 -0.00778 0.00000 -0.02556 -0.02553 0.69454 D75 0.66138 -0.00109 0.00000 -0.00236 -0.00238 0.65901 D76 -1.47410 0.00741 0.00000 0.02109 0.02108 -1.45301 D77 2.81058 -0.00136 0.00000 -0.00505 -0.00505 2.80553 D78 3.10158 -0.00137 0.00000 -0.00533 -0.00533 3.09625 D79 1.05379 -0.00001 0.00000 -0.00058 -0.00047 1.05333 D80 -1.05927 -0.00181 0.00000 -0.00681 -0.00691 -1.06618 D81 -1.46402 -0.00236 0.00000 -0.00622 -0.00623 -1.47026 D82 1.68525 -0.00209 0.00000 -0.00514 -0.00513 1.68012 D83 0.58431 -0.00000 0.00000 -0.00373 -0.00380 0.58051 D84 -2.54961 0.00027 0.00000 -0.00265 -0.00269 -2.55230 D85 2.66432 -0.00025 0.00000 -0.00048 -0.00043 2.66389 D86 -0.46960 0.00002 0.00000 0.00061 0.00068 -0.46892 D87 -0.72976 -0.00131 0.00000 -0.00434 -0.00445 -0.73421 D88 -2.89402 -0.00263 0.00000 -0.00528 -0.00527 -2.89928 D89 1.29441 0.00072 0.00000 0.00271 0.00297 1.29738 Item Value Threshold Converged? Maximum Force 0.085992 0.002500 NO RMS Force 0.014436 0.001667 NO Maximum Displacement 0.154641 0.010000 NO RMS Displacement 0.036886 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.384028 0.000000 3 C 7.967328 4.954611 0.000000 4 C 2.693792 2.131368 6.796483 0.000000 5 C 2.338476 3.528687 8.164930 1.411436 0.000000 6 C 2.258533 2.189152 5.979479 1.400569 2.399102 7 C 6.596949 4.187205 1.526840 5.754775 7.062690 8 C 6.481384 4.444030 2.594786 5.855366 7.111299 9 C 5.135910 3.378580 3.678986 4.509992 5.710071 10 C 4.386547 2.523746 3.617147 3.607377 4.853625 11 N 3.553731 4.295549 9.141899 2.414076 1.338693 12 N 1.351836 4.431801 8.649107 2.366143 1.345776 13 N 1.338841 3.506401 6.654730 2.422048 2.801716 14 N 4.036978 1.328220 6.265946 1.365404 2.541343 15 N 3.579595 1.373944 4.690041 2.204159 3.524363 16 O 8.328726 5.312954 1.425290 7.096417 8.426580 17 O 6.908144 5.656508 3.476171 6.793136 7.931284 18 O 4.760510 4.274363 4.928274 4.826414 5.782876 19 O 5.608811 2.869797 2.418383 4.459655 5.792314 20 H 1.061365 5.390024 8.634236 3.754996 3.282220 21 H 5.432213 1.060237 4.412278 3.155309 4.526255 22 H 8.747961 5.950101 1.098345 7.750281 9.105650 23 H 8.128043 4.655356 1.097463 6.657719 8.061937 24 H 6.661693 4.864869 2.144299 6.182309 7.399196 25 H 7.297056 4.835538 2.645776 6.429675 7.724738 26 H 5.455293 3.089086 3.976702 4.405729 5.642548 27 H 4.072301 3.347691 4.097066 3.946309 5.006047 28 H 3.850907 5.257727 10.074951 3.298095 2.018856 29 H 4.356200 4.127323 9.028972 2.629475 2.027407 30 H 9.241222 5.995571 1.935130 7.873725 9.222127 31 H 7.787596 6.304193 3.238124 7.585087 8.766199 32 H 3.988982 3.944895 5.588407 4.142555 4.980312 6 7 8 9 10 6 C 0.000000 7 C 4.751455 0.000000 8 C 4.779105 1.551954 0.000000 9 C 3.444491 2.430418 1.539704 0.000000 10 C 2.495444 2.283674 2.416327 1.541677 0.000000 11 N 3.649922 8.155691 8.250334 6.857415 6.015093 12 N 2.686637 7.391819 7.345640 5.937606 5.136233 13 N 1.339145 5.265849 5.162709 3.862784 3.069408 14 N 2.271719 5.481366 5.693376 4.489982 3.638132 15 N 1.361243 3.566203 3.705186 2.514889 1.438468 16 O 6.372666 2.412004 3.823677 4.723552 4.231638 17 O 5.565528 2.468982 1.426462 2.465089 3.345069 18 O 3.649873 3.585223 2.473472 1.420955 2.472045 19 O 3.595885 1.432807 2.390551 2.340895 1.425049 20 H 3.220369 7.200232 7.018359 5.735624 5.082183 21 H 3.208438 3.952146 4.311368 3.524396 2.855816 22 H 6.850320 2.155641 2.819060 4.189503 4.398120 23 H 6.008472 2.162519 2.862726 3.730774 3.806179 24 H 5.060915 1.098617 2.181643 3.049670 2.707400 25 H 5.495079 2.208415 1.097416 2.170234 3.242141 26 H 3.620351 3.040000 2.165996 1.097581 2.168447 27 H 2.644891 2.632380 2.835089 2.167538 1.097415 28 H 4.416774 9.040549 9.086196 7.660354 6.855900 29 H 4.003424 8.182299 8.359569 7.027369 6.166090 30 H 7.230649 3.239902 4.516725 5.495569 5.111485 31 H 6.381282 2.604311 1.935128 3.280382 4.036391 32 H 3.043923 4.233352 3.289398 1.935280 2.618046 11 12 13 14 15 11 N 0.000000 12 N 2.313747 0.000000 13 N 4.139370 2.389083 0.000000 14 N 3.059618 3.691293 3.551835 0.000000 15 N 4.617632 4.026311 2.445983 2.250028 0.000000 16 O 9.339126 8.946519 7.071548 6.535327 5.145140 17 O 9.155676 7.947158 5.629058 6.841263 4.708307 18 O 7.002665 5.723774 3.615362 5.145137 3.214477 19 O 6.826895 6.245077 4.329135 4.133251 2.351941 20 H 4.381217 2.068435 2.054748 5.097000 4.474639 21 H 5.165451 5.483544 4.493249 2.106009 2.153739 22 H 10.125538 9.516154 7.415417 7.273302 5.593031 23 H 8.942192 8.682128 6.845977 5.949748 4.657430 24 H 8.554507 7.574318 5.351382 6.088367 4.051618 25 H 8.783794 8.068935 6.005493 6.093921 4.349021 26 H 6.659931 6.054814 4.281056 4.159568 2.638023 27 H 6.257768 5.027620 2.754976 4.280974 2.074074 28 H 0.988129 2.504918 4.685077 4.038379 5.491237 29 H 0.987527 3.210225 4.738996 2.808281 4.732275 30 H 10.073246 9.810164 7.989669 7.202211 5.968771 31 H 9.974784 8.820706 6.492127 7.544407 5.439650 32 H 6.186330 4.887238 2.959897 4.605396 2.906933 16 17 18 19 20 16 O 0.000000 17 O 4.608278 0.000000 18 O 5.975351 2.663156 0.000000 19 O 2.853155 3.509890 3.591273 0.000000 20 H 9.007488 7.251380 5.151522 6.339556 0.000000 21 H 4.768590 5.653371 4.654657 2.733941 6.425307 22 H 2.071129 3.330779 5.282142 3.362674 9.344095 23 H 2.072264 3.993549 5.076718 2.658145 8.880642 24 H 2.605614 2.493460 3.915304 2.055015 7.145244 25 H 4.041565 2.045150 3.096666 3.048347 7.883491 26 H 5.075950 3.275395 2.052398 2.778780 6.160585 27 H 4.568234 3.330846 2.598871 2.058723 4.596478 28 H 10.277646 9.923742 7.679024 7.734184 4.498633 29 H 9.173575 9.380769 7.347233 6.810850 5.254979 30 H 0.973069 5.295315 6.778698 3.718263 9.945954 31 H 4.336637 0.973618 3.629301 3.894005 8.133441 32 H 6.550167 3.621908 0.974484 3.928146 4.416272 21 22 23 24 25 21 H 0.000000 22 H 5.424604 0.000000 23 H 3.938296 1.784029 0.000000 24 H 4.776130 2.504799 3.057160 0.000000 25 H 4.512408 2.698302 2.583624 3.014002 0.000000 26 H 3.084037 4.535753 3.713589 3.878636 2.288062 27 H 3.824603 4.769455 4.527009 2.598209 3.845772 28 H 6.143232 11.044412 9.898169 9.397286 9.641252 29 H 4.854313 10.048071 8.741624 8.660783 8.813566 30 H 5.330934 2.287919 2.284836 3.494762 4.540967 31 H 6.183081 2.807838 3.865289 2.513015 2.274338 32 H 4.496304 6.062626 5.654823 4.592470 3.875986 26 27 28 29 30 26 H 0.000000 27 H 3.051655 0.000000 28 H 7.487242 7.019926 0.000000 29 H 6.729099 6.539774 1.709722 0.000000 30 H 5.737412 5.514802 11.028334 9.840462 0.000000 31 H 4.004565 4.028323 10.769295 10.155192 4.915445 32 H 2.277516 2.766873 6.816463 6.585572 7.372831 31 32 31 H 0.000000 32 H 4.586270 0.000000 Framework group C1[X(C10H13N5O4)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.260612 1.533272 1.111628 2 6 0 0.751337 -1.491704 -0.830732 3 6 0 -4.118051 -1.282350 0.060003 4 6 0 2.646784 -0.706772 -0.252898 5 6 0 3.997865 -0.390701 0.005618 6 6 0 1.678497 0.173509 0.246222 7 6 0 -3.052593 -0.240667 0.393076 8 6 0 -2.960485 0.941830 -0.607813 9 6 0 -1.450558 1.070327 -0.880388 10 6 0 -0.816688 0.187776 0.213268 11 7 0 5.012072 -1.169782 -0.390001 12 7 0 4.268091 0.740482 0.682757 13 7 0 1.956608 1.293346 0.925873 14 7 0 2.053358 -1.736908 -0.924460 15 7 0 0.475708 -0.352899 -0.113185 16 8 0 -4.143948 -2.279735 1.077846 17 8 0 -3.518696 2.139293 -0.069969 18 8 0 -0.986972 2.413178 -0.849557 19 8 0 -1.761490 -0.861848 0.404062 20 1 0 3.522571 2.415191 1.640865 21 1 0 0.008950 -2.115118 -1.260057 22 1 0 -5.098937 -0.791949 -0.001073 23 1 0 -3.896363 -1.746741 -0.909338 24 1 0 -3.248413 0.145479 1.402781 25 1 0 -3.487023 0.723625 -1.545612 26 1 0 -1.222942 0.646321 -1.866843 27 1 0 -0.738291 0.764262 1.143772 28 1 0 5.941568 -0.850034 -0.289020 29 1 0 4.838452 -2.063468 -0.772613 30 1 0 -4.835629 -2.912413 0.816774 31 1 0 -4.452651 1.937929 0.117410 32 1 0 -0.023629 2.373005 -0.990892 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8076721 0.2052287 0.1778183 311 basis functions, 584 primitive gaussians, 311 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1488.3019788836 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -963.491645773 A.U. after 13 cycles Convg = 0.4673D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.019842216 RMS 0.004812150 Step number 2 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.53D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00298 0.00979 0.01221 0.01324 Eigenvalues --- 0.01337 0.01381 0.01827 0.02098 0.02172 Eigenvalues --- 0.02224 0.02228 0.02266 0.02308 0.02354 Eigenvalues --- 0.02385 0.02397 0.02892 0.02892 0.02999 Eigenvalues --- 0.03647 0.04139 0.04808 0.04995 0.05104 Eigenvalues --- 0.05272 0.05298 0.05811 0.05902 0.06006 Eigenvalues --- 0.06225 0.07914 0.08605 0.10456 0.11318 Eigenvalues --- 0.13462 0.13733 0.15537 0.15910 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16009 Eigenvalues --- 0.16979 0.19181 0.20113 0.22056 0.23567 Eigenvalues --- 0.23817 0.24794 0.24998 0.24999 0.25000 Eigenvalues --- 0.25871 0.26195 0.27178 0.28026 0.28180 Eigenvalues --- 0.33912 0.34075 0.34291 0.34362 0.34586 Eigenvalues --- 0.34598 0.38276 0.38484 0.39801 0.40149 Eigenvalues --- 0.41137 0.41367 0.41925 0.43220 0.44128 Eigenvalues --- 0.44243 0.49089 0.50115 0.50893 0.51175 Eigenvalues --- 0.51292 0.51350 0.51692 0.53096 0.53616 Eigenvalues --- 0.55097 0.56096 0.61174 0.63650 0.64319 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.50633 -0.50633 Cosine: 0.990 > 0.970 Length: 1.010 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.585 Iteration 1 RMS(Cart)= 0.06816833 RMS(Int)= 0.00252290 Iteration 2 RMS(Cart)= 0.00326012 RMS(Int)= 0.00012606 Iteration 3 RMS(Cart)= 0.00001318 RMS(Int)= 0.00012587 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012587 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.55460 -0.00686 -0.00504 -0.00500 -0.00996 2.54464 R2 2.53004 -0.00520 -0.01075 0.00614 -0.00449 2.52556 R3 2.00569 0.01806 0.02321 0.00061 0.02382 2.02950 R4 2.50997 -0.01240 -0.00978 -0.00703 -0.01683 2.49314 R5 2.59638 0.01018 0.01218 -0.00127 0.01089 2.60727 R6 2.00356 0.01476 0.02117 -0.00268 0.01849 2.02205 R7 2.88531 -0.00730 -0.00996 -0.00464 -0.01460 2.87071 R8 2.69341 -0.00145 0.00102 -0.00463 -0.00361 2.68980 R9 2.07557 0.00317 0.00365 0.00198 0.00562 2.08119 R10 2.07390 0.00248 0.00312 0.00111 0.00423 2.07814 R11 2.66723 0.00054 0.00228 -0.00164 0.00051 2.66774 R12 2.64669 -0.00072 0.00293 -0.00365 -0.00076 2.64593 R13 2.58024 0.01412 0.01404 0.00173 0.01577 2.59601 R14 2.52976 0.01471 0.01646 -0.00219 0.01427 2.54403 R15 2.54315 -0.00381 -0.00861 0.00579 -0.00287 2.54028 R16 2.53062 -0.00432 -0.01088 0.00857 -0.00226 2.52835 R17 2.57238 0.01396 0.00978 0.00912 0.01891 2.59129 R18 2.93277 0.00102 0.00121 0.00156 0.00272 2.93549 R19 2.70761 0.00180 0.00057 0.00036 0.00086 2.70847 R20 2.07608 0.00108 0.00121 0.00076 0.00197 2.07805 R21 2.90962 -0.00015 -0.00287 0.00882 0.00598 2.91560 R22 2.69562 -0.00312 -0.00074 -0.00550 -0.00624 2.68938 R23 2.07382 0.00171 0.00196 0.00110 0.00306 2.07687 R24 2.91335 0.00033 0.00032 0.00155 0.00191 2.91525 R25 2.68522 -0.00571 -0.00330 -0.00699 -0.01029 2.67492 R26 2.07413 0.00179 0.00173 0.00171 0.00343 2.07756 R27 2.71831 0.00297 0.00161 0.00398 0.00559 2.72390 R28 2.69295 -0.00325 -0.00368 -0.00283 -0.00648 2.68647 R29 2.07381 0.00033 -0.00029 0.00135 0.00106 2.07487 R30 1.86729 0.01952 0.02919 -0.01188 0.01731 1.88461 R31 1.86616 0.01984 0.02986 -0.01246 0.01741 1.88357 R32 1.83883 -0.00367 -0.00414 -0.00030 -0.00444 1.83439 R33 1.83987 -0.00347 -0.00384 -0.00041 -0.00425 1.83562 R34 1.84151 -0.00305 -0.00314 -0.00070 -0.00384 1.83767 A1 2.18556 0.01742 0.02775 0.00901 0.03693 2.22249 A2 2.05054 -0.00968 -0.01390 -0.00981 -0.02380 2.02675 A3 2.04708 -0.00774 -0.01386 0.00081 -0.01313 2.03395 A4 1.96766 0.00376 0.00272 0.00665 0.00926 1.97692 A5 2.15229 0.00319 0.00248 0.01509 0.01762 2.16991 A6 2.16322 -0.00695 -0.00520 -0.02176 -0.02690 2.13631 A7 1.91168 -0.00508 -0.00773 -0.00190 -0.00957 1.90210 A8 1.90785 -0.00233 -0.00407 -0.01077 -0.01486 1.89298 A9 1.91815 -0.00151 -0.00226 -0.00780 -0.01006 1.90809 A10 1.91339 0.00438 0.00685 0.01110 0.01775 1.93113 A11 1.91593 0.00485 0.00726 0.01688 0.02403 1.93996 A12 1.89675 -0.00027 0.00021 -0.00759 -0.00786 1.88889 A13 2.04403 -0.00628 -0.00714 -0.00598 -0.01331 2.03073 A14 2.31185 0.00112 -0.00289 0.00702 0.00426 2.31611 A15 1.92729 0.00515 0.01003 -0.00102 0.00906 1.93635 A16 2.14214 -0.00188 -0.00030 -0.00660 -0.00682 2.13532 A17 2.06303 0.00171 -0.00012 0.00740 0.00708 2.07011 A18 2.07801 0.00017 0.00042 -0.00076 -0.00026 2.07775 A19 2.16866 0.01190 0.01723 0.00816 0.02525 2.19391 A20 1.84807 -0.00686 -0.01178 0.00243 -0.00948 1.83858 A21 2.26645 -0.00504 -0.00546 -0.01073 -0.01626 2.25019 A22 2.00486 -0.00164 -0.00268 -0.00450 -0.00724 1.99762 A23 1.91208 -0.00110 -0.00311 0.00019 -0.00288 1.90920 A24 1.89221 0.00231 0.00313 0.00620 0.00914 1.90135 A25 1.85646 0.00224 0.00496 0.00091 0.00582 1.86228 A26 1.91293 -0.00234 -0.00301 -0.01783 -0.02079 1.89214 A27 1.88173 0.00061 0.00084 0.01642 0.01730 1.89904 A28 1.80900 -0.00188 -0.00308 0.00038 -0.00277 1.80624 A29 1.95329 0.00348 0.00495 -0.00024 0.00452 1.95781 A30 1.95104 -0.00187 -0.00185 -0.00888 -0.01085 1.94019 A31 1.96108 -0.00340 -0.00442 -0.01983 -0.02419 1.93689 A32 1.91328 0.00070 0.00080 -0.00049 0.00035 1.91363 A33 1.87692 0.00267 0.00328 0.02704 0.03037 1.90729 A34 1.80271 -0.00061 -0.00109 -0.00029 -0.00135 1.80136 A35 1.97683 -0.00287 -0.00393 -0.01653 -0.02045 1.95638 A36 1.90735 -0.00061 -0.00078 -0.00394 -0.00473 1.90262 A37 1.97302 0.00272 0.00381 0.00306 0.00673 1.97975 A38 1.90833 -0.00241 -0.00277 -0.01486 -0.01779 1.89053 A39 1.89328 0.00341 0.00432 0.03006 0.03446 1.92774 A40 2.00819 0.00183 0.00196 -0.00439 -0.00247 2.00572 A41 1.81732 0.00261 0.00460 0.00312 0.00757 1.82489 A42 1.90726 -0.00171 -0.00213 -0.00326 -0.00583 1.90143 A43 1.92752 -0.00586 -0.00907 -0.02046 -0.02953 1.89799 A44 1.90254 -0.00073 -0.00041 -0.01220 -0.01244 1.89010 A45 1.89733 0.00420 0.00553 0.04126 0.04672 1.94405 A46 2.08764 -0.00088 -0.00099 -0.00242 -0.00341 2.08423 A47 2.10362 -0.00004 0.00017 -0.00067 -0.00050 2.10313 A48 2.09187 0.00093 0.00082 0.00307 0.00388 2.09576 A49 2.09777 -0.00752 -0.01128 -0.00757 -0.01885 2.07892 A50 2.00705 -0.01723 -0.02645 -0.01095 -0.03715 1.96990 A51 1.82560 -0.00186 -0.00535 -0.00032 -0.00581 1.81979 A52 1.85580 -0.00016 0.00444 -0.00702 -0.00266 1.85314 A53 2.22724 -0.00064 -0.00220 0.00093 -0.00123 2.22601 A54 2.20012 0.00080 -0.00224 0.00606 0.00386 2.20398 A55 1.85074 0.00479 0.00532 0.01322 0.01853 1.86927 A56 1.84869 0.00315 0.00343 0.00885 0.01228 1.86097 A57 1.85502 0.00332 0.00385 0.00875 0.01260 1.86762 A58 1.85154 -0.00348 -0.00726 0.00732 0.00006 1.85161 D1 0.00431 0.00033 0.00054 0.00529 0.00578 0.01009 D2 -3.14100 0.00037 0.00053 0.00828 0.00871 -3.13229 D3 -0.01044 0.00020 0.00017 0.00731 0.00736 -0.00308 D4 3.13486 0.00017 0.00018 0.00435 0.00444 3.13930 D5 -0.01192 0.00050 0.00088 0.01007 0.01093 -0.00098 D6 3.13647 0.00059 0.00075 0.01350 0.01426 -3.13245 D7 0.02403 -0.00102 -0.00154 -0.02261 -0.02421 -0.00018 D8 -3.11017 -0.00086 -0.00124 -0.01872 -0.02000 -3.13016 D9 -3.12441 -0.00107 -0.00136 -0.02590 -0.02726 3.13151 D10 0.02458 -0.00091 -0.00107 -0.02200 -0.02305 0.00153 D11 -3.09736 0.00189 0.00296 0.11419 0.11714 -2.98022 D12 1.09806 0.00090 0.00067 0.11591 0.11659 1.21464 D13 -0.95125 -0.00053 -0.00042 0.09256 0.09207 -0.85918 D14 -1.00066 0.00273 0.00401 0.12001 0.12401 -0.87665 D15 -3.08843 0.00174 0.00171 0.12173 0.12345 -2.96498 D16 1.14544 0.00030 0.00063 0.09838 0.09894 1.24438 D17 1.07962 0.00006 0.00034 0.09944 0.09984 1.17945 D18 -1.00816 -0.00093 -0.00196 0.10116 0.09928 -0.90887 D19 -3.05746 -0.00236 -0.00305 0.07781 0.07477 -2.98270 D20 3.14098 -0.00025 -0.00065 0.00537 0.00470 -3.13751 D21 1.04767 0.00304 0.00480 0.01293 0.01806 1.06573 D22 -1.03464 -0.00227 -0.00363 0.00513 0.00119 -1.03346 D23 3.11232 0.00056 0.00066 0.01356 0.01428 3.12660 D24 -0.02504 0.00014 0.00011 0.00452 0.00471 -0.02033 D25 -0.03507 0.00074 0.00100 0.01856 0.01958 -0.01549 D26 3.11075 0.00033 0.00046 0.00952 0.01001 3.12076 D27 0.01980 0.00044 0.00064 0.00859 0.00957 0.02937 D28 -3.12715 -0.00074 -0.00105 -0.01564 -0.01677 3.13927 D29 -3.11723 0.00030 0.00040 0.00463 0.00540 -3.11183 D30 0.01901 -0.00088 -0.00129 -0.01961 -0.02094 -0.00193 D31 -3.14070 0.00003 -0.00009 0.00131 0.00138 -3.13932 D32 -0.00462 0.00018 0.00019 0.00604 0.00641 0.00179 D33 3.00416 0.00206 0.00248 0.03906 0.04157 3.04573 D34 -0.14838 0.00195 0.00235 0.03710 0.03948 -0.10890 D35 -0.14170 0.00248 0.00303 0.04820 0.05120 -0.09050 D36 2.98895 0.00237 0.00290 0.04624 0.04911 3.03806 D37 0.01426 -0.00036 -0.00049 -0.01093 -0.01138 0.00288 D38 -3.12326 -0.00075 -0.00101 -0.01962 -0.02061 3.13931 D39 -0.00233 -0.00069 -0.00089 -0.01425 -0.01525 -0.01758 D40 -3.13721 0.00078 0.00123 0.01605 0.01733 -3.11988 D41 -0.02493 0.00121 0.00182 0.02454 0.02618 0.00125 D42 3.10941 0.00104 0.00153 0.02070 0.02201 3.13142 D43 3.11089 0.00001 0.00000 -0.00147 -0.00113 3.10976 D44 -0.03795 -0.00016 -0.00029 -0.00531 -0.00531 -0.04326 D45 -2.32459 0.00025 0.00052 0.01142 0.01197 -2.31262 D46 1.84132 0.00365 0.00507 0.03513 0.04027 1.88159 D47 -0.26538 -0.00092 -0.00128 0.00674 0.00558 -0.25980 D48 -0.20620 -0.00055 -0.00150 0.00949 0.00796 -0.19824 D49 -2.32348 0.00285 0.00305 0.03320 0.03626 -2.28722 D50 1.85300 -0.00172 -0.00330 0.00481 0.00158 1.85458 D51 1.82364 0.00021 0.00069 0.02030 0.02085 1.84449 D52 -0.29364 0.00361 0.00524 0.04400 0.04915 -0.24449 D53 -2.40034 -0.00096 -0.00111 0.01561 0.01447 -2.38587 D54 2.76873 -0.00056 -0.00087 -0.01852 -0.01935 2.74939 D55 0.59208 0.00068 0.00110 -0.01371 -0.01246 0.57962 D56 -1.45859 0.00194 0.00165 -0.00163 0.00005 -1.45854 D57 -0.21724 0.00004 0.00013 -0.00035 -0.00028 -0.21752 D58 -2.35772 -0.00129 -0.00161 0.00529 0.00358 -2.35414 D59 1.81263 -0.00330 -0.00395 -0.01925 -0.02329 1.78934 D60 1.89479 0.00126 0.00178 -0.01092 -0.00907 1.88572 D61 -0.24568 -0.00008 0.00004 -0.00528 -0.00521 -0.25089 D62 -2.35852 -0.00208 -0.00231 -0.02982 -0.03208 -2.39060 D63 -2.30248 0.00290 0.00361 0.01002 0.01367 -2.28881 D64 1.84023 0.00157 0.00187 0.01566 0.01753 1.85776 D65 -0.27261 -0.00044 -0.00048 -0.00888 -0.00934 -0.28195 D66 -1.05372 -0.00184 -0.00277 -0.02828 -0.03120 -1.08492 D67 -3.08069 0.00045 0.00070 -0.01572 -0.01512 -3.09582 D68 1.09550 -0.00012 0.00020 -0.02099 -0.02053 1.07497 D69 2.68818 -0.00225 -0.00339 -0.03421 -0.03755 2.65064 D70 0.57617 0.00216 0.00355 -0.00841 -0.00474 0.57143 D71 -1.44847 -0.00324 -0.00419 -0.05603 -0.06007 -1.50855 D72 -1.45199 -0.00464 -0.00677 -0.05288 -0.05966 -1.51164 D73 2.71918 -0.00022 0.00018 -0.02707 -0.02685 2.69233 D74 0.69454 -0.00562 -0.00756 -0.07470 -0.08218 0.61236 D75 0.65901 -0.00019 -0.00070 -0.02307 -0.02389 0.63511 D76 -1.45301 0.00423 0.00624 0.00274 0.00892 -1.44410 D77 2.80553 -0.00117 -0.00149 -0.04488 -0.04642 2.75911 D78 3.09625 -0.00111 -0.00158 -0.04096 -0.04244 3.05381 D79 1.05333 -0.00024 -0.00014 -0.03120 -0.03117 1.02215 D80 -1.06618 -0.00135 -0.00205 -0.03548 -0.03780 -1.10398 D81 -1.47026 -0.00142 -0.00185 -0.03621 -0.03819 -1.50845 D82 1.68012 -0.00122 -0.00152 -0.03154 -0.03314 1.64698 D83 0.58051 -0.00107 -0.00113 -0.04986 -0.05098 0.52953 D84 -2.55230 -0.00087 -0.00080 -0.04518 -0.04592 -2.59822 D85 2.66389 0.00008 -0.00013 -0.01921 -0.01929 2.64460 D86 -0.46892 0.00029 0.00020 -0.01453 -0.01424 -0.48316 D87 -0.73421 -0.00098 -0.00132 0.01261 0.01112 -0.72309 D88 -2.89928 -0.00154 -0.00156 0.02733 0.02561 -2.87367 D89 1.29738 0.00026 0.00088 0.02896 0.03049 1.32787 Item Value Threshold Converged? Maximum Force 0.019842 0.002500 NO RMS Force 0.004812 0.001667 NO Maximum Displacement 0.347343 0.010000 NO RMS Displacement 0.068750 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.363552 0.000000 3 C 7.954309 4.869137 0.000000 4 C 2.676113 2.126273 6.741848 0.000000 5 C 2.319843 3.524201 8.120304 1.411708 0.000000 6 C 2.228436 2.199572 5.961285 1.400167 2.389181 7 C 6.609628 4.143415 1.519116 5.738117 7.054847 8 C 6.470828 4.435792 2.583521 5.841619 7.094566 9 C 5.092037 3.400113 3.664601 4.496571 5.684137 10 C 4.377053 2.530789 3.601765 3.611576 4.856120 11 N 3.546396 4.290928 9.087668 2.416375 1.346244 12 N 1.346565 4.431338 8.632036 2.370074 1.344256 13 N 1.336466 3.512416 6.651476 2.436596 2.813461 14 N 4.027317 1.319315 6.175713 1.373750 2.551592 15 N 3.559968 1.379708 4.645741 2.203824 3.522060 16 O 8.393443 5.321766 1.423380 7.143550 8.489286 17 O 6.896954 5.639747 3.486968 6.774893 7.911460 18 O 4.748439 4.338548 4.899447 4.863680 5.804848 19 O 5.601740 2.822974 2.409892 4.437741 5.778143 20 H 1.073967 5.384283 8.651686 3.749730 3.269857 21 H 5.417804 1.070021 4.265303 3.165367 4.539234 22 H 8.722775 5.832535 1.101320 7.667774 9.034762 23 H 8.029436 4.493288 1.099702 6.513103 7.920928 24 H 6.730836 4.845016 2.145071 6.208640 7.441942 25 H 7.259605 4.814190 2.622009 6.390924 7.678486 26 H 5.363668 3.095050 3.943076 4.350942 5.569713 27 H 4.065808 3.344927 4.137301 3.946229 5.005838 28 H 3.848690 5.264654 10.032986 3.309822 2.031218 29 H 4.355018 4.115547 8.959326 2.631003 2.041558 30 H 9.284216 5.974958 1.944459 7.889673 9.253018 31 H 7.792340 6.296150 3.283881 7.579308 8.760235 32 H 3.929616 4.050048 5.569350 4.196915 5.005499 6 7 8 9 10 6 C 0.000000 7 C 4.761289 0.000000 8 C 4.786687 1.553396 0.000000 9 C 3.441082 2.431388 1.542870 0.000000 10 C 2.509409 2.281354 2.418306 1.542685 0.000000 11 N 3.647348 8.144215 8.230168 6.833432 6.022403 12 N 2.678032 7.405738 7.340592 5.910093 5.143240 13 N 1.337947 5.283402 5.159169 3.828918 3.067583 14 N 2.285348 5.438785 5.673820 4.492531 3.642732 15 N 1.371250 3.548626 3.700163 2.516231 1.441425 16 O 6.433543 2.395915 3.802605 4.737177 4.261738 17 O 5.562592 2.471268 1.423158 2.444967 3.322829 18 O 3.683676 3.569310 2.454971 1.415509 2.473912 19 O 3.595038 1.433261 2.397271 2.345938 1.421618 20 H 3.204649 7.237958 7.024035 5.699182 5.085306 21 H 3.222232 3.855928 4.278828 3.545957 2.841493 22 H 6.810310 2.140122 2.739622 4.111799 4.357776 23 H 5.914361 2.150062 2.887612 3.718043 3.751927 24 H 5.108958 1.099657 2.168257 3.048960 2.718600 25 H 5.483925 2.203111 1.099034 2.174477 3.240684 26 H 3.579959 3.027516 2.166629 1.099396 2.157481 27 H 2.648518 2.681268 2.865453 2.164534 1.097974 28 H 4.419702 9.040676 9.077590 7.645670 6.870803 29 H 4.005145 8.160066 8.329305 6.999767 6.172666 30 H 7.268500 3.231558 4.508101 5.510863 5.132196 31 H 6.392709 2.630055 1.939073 3.270847 4.031650 32 H 3.071210 4.220632 3.279705 1.937668 2.616704 11 12 13 14 15 11 N 0.000000 12 N 2.318766 0.000000 13 N 4.158940 2.404675 0.000000 14 N 3.066350 3.703591 3.571116 0.000000 15 N 4.619883 4.027294 2.444575 2.254412 0.000000 16 O 9.406278 9.024753 7.135639 6.552715 5.177998 17 O 9.134885 7.939524 5.614942 6.818302 4.690035 18 O 7.030239 5.735587 3.602912 5.202989 3.248805 19 O 6.813388 6.246138 4.332239 4.091318 2.327198 20 H 4.376913 2.059171 2.054767 5.100268 4.468846 21 H 5.182007 5.495633 4.497972 2.116052 2.151910 22 H 10.040591 9.479960 7.397184 7.149350 5.522093 23 H 8.783178 8.571501 6.770426 5.769249 4.547485 24 H 8.596555 7.643369 5.414601 6.080613 4.061460 25 H 8.729115 8.034376 5.982179 6.051576 4.331562 26 H 6.586191 5.978345 4.210478 4.131792 2.613316 27 H 6.265313 5.033244 2.747532 4.280736 2.068057 28 H 0.997291 2.509209 4.708049 4.057593 5.501861 29 H 0.996740 3.224955 4.763657 2.804303 4.733570 30 H 10.103531 9.861152 8.036103 7.183850 5.980516 31 H 9.967370 8.828218 6.494183 7.530001 5.434977 32 H 6.226618 4.876557 2.898309 4.704728 2.955935 16 17 18 19 20 16 O 0.000000 17 O 4.561014 0.000000 18 O 5.956672 2.605782 0.000000 19 O 2.900327 3.501385 3.586862 0.000000 20 H 9.094237 7.255728 5.132806 6.353938 0.000000 21 H 4.713014 5.611859 4.716420 2.639955 6.424093 22 H 2.084310 3.309893 5.190101 3.345533 9.354679 23 H 2.089251 4.050175 5.062399 2.596978 8.815133 24 H 2.556557 2.469869 3.890893 2.068737 7.241501 25 H 4.017517 2.065456 3.088149 3.049974 7.862708 26 H 5.093058 3.267418 2.073606 2.768089 6.077503 27 H 4.631188 3.331869 2.572826 2.089236 4.602421 28 H 10.353457 9.914569 7.716180 7.729600 4.492690 29 H 9.237106 9.351161 7.372212 6.792610 5.260583 30 H 0.970717 5.273683 6.765803 3.749419 10.014974 31 H 4.298811 0.971368 3.571421 3.910063 8.154889 32 H 6.553394 3.559199 0.972453 3.927921 4.330456 21 22 23 24 25 21 H 0.000000 22 H 5.244084 0.000000 23 H 3.722397 1.783207 0.000000 24 H 4.693381 2.534926 3.050856 0.000000 25 H 4.475851 2.565840 2.624168 2.995685 0.000000 26 H 3.117232 4.420868 3.679532 3.868591 2.289108 27 H 3.801083 4.807885 4.521672 2.669823 3.871311 28 H 6.172047 10.973179 9.752082 9.451368 9.598761 29 H 4.863696 9.943388 8.561915 8.692725 8.745199 30 H 5.246794 2.322847 2.317824 3.461262 4.529967 31 H 6.144547 2.833733 3.969626 2.503205 2.298627 32 H 4.613168 5.980579 5.645275 4.565073 3.884798 26 27 28 29 30 26 H 0.000000 27 H 3.036032 0.000000 28 H 7.424238 7.032016 0.000000 29 H 6.649808 6.551173 1.727560 0.000000 30 H 5.752887 5.571801 11.068097 9.863082 0.000000 31 H 4.004836 4.052374 10.772830 10.139005 4.909654 32 H 2.325303 2.699197 6.861015 6.633870 7.380882 31 32 31 H 0.000000 32 H 4.525861 0.000000 Framework group C1[X(C10H13N5O4)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.276404 1.543707 1.035672 2 6 0 0.736688 -1.534200 -0.729806 3 6 0 -4.074481 -1.307591 -0.015809 4 6 0 2.638936 -0.726973 -0.228934 5 6 0 3.994494 -0.396012 -0.014809 6 6 0 1.692338 0.174923 0.272067 7 6 0 -3.048639 -0.254239 0.366045 8 6 0 -2.947072 0.934785 -0.628410 9 6 0 -1.428535 1.084284 -0.856765 10 6 0 -0.816822 0.204984 0.253423 11 7 0 5.002902 -1.185202 -0.430339 12 7 0 4.283960 0.752007 0.621811 13 7 0 1.965043 1.324402 0.900104 14 7 0 2.025786 -1.788075 -0.849659 15 7 0 0.472918 -0.357749 -0.058999 16 8 0 -4.225741 -2.220173 1.066006 17 8 0 -3.502055 2.131191 -0.093633 18 8 0 -1.011860 2.435803 -0.798075 19 8 0 -1.748659 -0.855027 0.423867 20 1 0 3.562177 2.452884 1.530785 21 1 0 -0.040436 -2.169582 -1.100365 22 1 0 -5.028465 -0.802371 -0.233924 23 1 0 -3.742816 -1.824822 -0.927847 24 1 0 -3.299411 0.144491 1.359712 25 1 0 -3.442438 0.699021 -1.580725 26 1 0 -1.167575 0.643750 -1.829648 27 1 0 -0.719205 0.803324 1.168851 28 1 0 5.944078 -0.871041 -0.329951 29 1 0 4.814651 -2.080894 -0.825039 30 1 0 -4.881959 -2.881060 0.792334 31 1 0 -4.444161 1.954448 0.063702 32 1 0 -0.042048 2.437814 -0.869670 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8128674 0.2059157 0.1773678 311 basis functions, 584 primitive gaussians, 311 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1489.3459334783 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -963.499023159 A.U. after 12 cycles Convg = 0.9625D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.010458701 RMS 0.002299958 Step number 3 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.02D+00 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00244 0.00298 0.00950 0.01156 0.01312 Eigenvalues --- 0.01329 0.01380 0.01830 0.02096 0.02173 Eigenvalues --- 0.02225 0.02228 0.02261 0.02336 0.02346 Eigenvalues --- 0.02383 0.02424 0.02803 0.02893 0.03022 Eigenvalues --- 0.03740 0.04237 0.04901 0.05079 0.05163 Eigenvalues --- 0.05398 0.05462 0.05937 0.05978 0.06076 Eigenvalues --- 0.06137 0.07830 0.08471 0.10307 0.11189 Eigenvalues --- 0.13473 0.13698 0.15530 0.15650 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16008 0.16010 Eigenvalues --- 0.16986 0.19234 0.19945 0.22061 0.23398 Eigenvalues --- 0.23821 0.24423 0.24997 0.24999 0.25093 Eigenvalues --- 0.25802 0.25959 0.27575 0.28022 0.28682 Eigenvalues --- 0.33909 0.34082 0.34267 0.34358 0.34542 Eigenvalues --- 0.34600 0.37924 0.38524 0.39417 0.39922 Eigenvalues --- 0.40566 0.41367 0.41870 0.43235 0.44101 Eigenvalues --- 0.44250 0.49110 0.50182 0.50971 0.51146 Eigenvalues --- 0.51294 0.51370 0.51609 0.53061 0.53673 Eigenvalues --- 0.55351 0.56043 0.61169 0.63153 0.64384 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.958 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.76870 -0.76870 Cosine: 0.958 > 0.500 Length: 1.044 GDIIS step was calculated using 2 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.12885299 RMS(Int)= 0.00378317 Iteration 2 RMS(Cart)= 0.00710156 RMS(Int)= 0.00022018 Iteration 3 RMS(Cart)= 0.00001580 RMS(Int)= 0.00022000 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00022000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.54464 -0.00296 -0.00766 -0.00254 -0.01016 2.53448 R2 2.52556 -0.00068 -0.00345 0.00385 0.00049 2.52605 R3 2.02950 0.00930 0.01831 0.01302 0.03132 2.06083 R4 2.49314 -0.00555 -0.01294 -0.00523 -0.01811 2.47503 R5 2.60727 0.00493 0.00837 0.00518 0.01361 2.62088 R6 2.02205 0.00722 0.01421 0.00898 0.02319 2.04524 R7 2.87071 -0.00221 -0.01122 0.00179 -0.00943 2.86128 R8 2.68980 -0.00250 -0.00277 -0.00881 -0.01158 2.67821 R9 2.08119 0.00168 0.00432 0.00318 0.00750 2.08870 R10 2.07814 0.00105 0.00325 0.00108 0.00433 2.08246 R11 2.66774 0.00029 0.00040 0.00017 0.00048 2.66822 R12 2.64593 -0.00122 -0.00058 -0.00403 -0.00472 2.64121 R13 2.59601 0.00735 0.01212 0.00853 0.02061 2.61663 R14 2.54403 0.00666 0.01097 0.00520 0.01617 2.56020 R15 2.54028 0.00015 -0.00221 0.00497 0.00271 2.54299 R16 2.52835 0.00024 -0.00174 0.00597 0.00428 2.53263 R17 2.59129 0.00671 0.01454 0.00735 0.02189 2.61318 R18 2.93549 0.00157 0.00209 0.00817 0.01020 2.94569 R19 2.70847 0.00093 0.00066 0.00167 0.00217 2.71064 R20 2.07805 0.00021 0.00151 -0.00079 0.00072 2.07877 R21 2.91560 0.00193 0.00460 0.01310 0.01781 2.93342 R22 2.68938 -0.00368 -0.00480 -0.01163 -0.01643 2.67295 R23 2.07687 0.00074 0.00235 0.00086 0.00321 2.08008 R24 2.91525 0.00091 0.00146 0.00492 0.00648 2.92174 R25 2.67492 -0.00504 -0.00791 -0.01379 -0.02170 2.65322 R26 2.07756 0.00097 0.00264 0.00195 0.00458 2.08214 R27 2.72390 0.00342 0.00430 0.01091 0.01521 2.73911 R28 2.68647 -0.00323 -0.00498 -0.00967 -0.01466 2.67180 R29 2.07487 0.00028 0.00081 0.00098 0.00179 2.07666 R30 1.88461 0.01031 0.01331 0.01109 0.02440 1.90901 R31 1.88357 0.01046 0.01338 0.01114 0.02453 1.90809 R32 1.83439 -0.00145 -0.00342 -0.00087 -0.00429 1.83010 R33 1.83562 -0.00116 -0.00327 -0.00009 -0.00336 1.83226 R34 1.83767 -0.00066 -0.00295 0.00115 -0.00180 1.83587 A1 2.22249 0.00681 0.02839 0.00550 0.03395 2.25643 A2 2.02675 -0.00368 -0.01829 -0.00257 -0.02089 2.00586 A3 2.03395 -0.00313 -0.01009 -0.00293 -0.01306 2.02089 A4 1.97692 0.00151 0.00712 0.00188 0.00858 1.98549 A5 2.16991 0.00206 0.01354 0.01169 0.02470 2.19461 A6 2.13631 -0.00358 -0.02068 -0.01404 -0.03514 2.10118 A7 1.90210 -0.00175 -0.00736 0.00114 -0.00616 1.89595 A8 1.89298 -0.00044 -0.01143 0.00787 -0.00362 1.88936 A9 1.90809 -0.00099 -0.00773 -0.00908 -0.01686 1.89123 A10 1.93113 0.00162 0.01364 0.00666 0.02017 1.95130 A11 1.93996 0.00178 0.01847 -0.00212 0.01622 1.95618 A12 1.88889 -0.00027 -0.00604 -0.00442 -0.01100 1.87789 A13 2.03073 -0.00289 -0.01023 -0.00574 -0.01610 2.01463 A14 2.31611 0.00076 0.00327 0.00383 0.00727 2.32338 A15 1.93635 0.00213 0.00696 0.00190 0.00878 1.94513 A16 2.13532 -0.00064 -0.00524 -0.00033 -0.00548 2.12983 A17 2.07011 0.00094 0.00544 0.00276 0.00798 2.07808 A18 2.07775 -0.00030 -0.00020 -0.00241 -0.00252 2.07523 A19 2.19391 0.00560 0.01941 0.01026 0.02956 2.22347 A20 1.83858 -0.00269 -0.00729 -0.00114 -0.00863 1.82995 A21 2.25019 -0.00291 -0.01250 -0.00873 -0.02121 2.22898 A22 1.99762 -0.00030 -0.00556 0.00506 -0.00048 1.99714 A23 1.90920 0.00010 -0.00221 0.00549 0.00332 1.91252 A24 1.90135 0.00060 0.00702 -0.00202 0.00475 1.90610 A25 1.86228 0.00035 0.00447 0.00032 0.00456 1.86684 A26 1.89214 -0.00072 -0.01598 -0.00084 -0.01672 1.87542 A27 1.89904 -0.00003 0.01330 -0.00877 0.00463 1.90366 A28 1.80624 -0.00101 -0.00213 0.00020 -0.00213 1.80411 A29 1.95781 0.00123 0.00348 -0.00054 0.00280 1.96060 A30 1.94019 -0.00053 -0.00834 -0.00055 -0.00901 1.93118 A31 1.93689 -0.00088 -0.01859 0.00090 -0.01766 1.91924 A32 1.91363 0.00021 0.00027 0.00036 0.00077 1.91440 A33 1.90729 0.00085 0.02334 -0.00032 0.02307 1.93036 A34 1.80136 -0.00056 -0.00104 -0.00108 -0.00221 1.79916 A35 1.95638 -0.00067 -0.01572 0.00384 -0.01186 1.94453 A36 1.90262 -0.00018 -0.00363 0.00108 -0.00259 1.90003 A37 1.97975 0.00108 0.00518 0.00054 0.00558 1.98534 A38 1.89053 -0.00102 -0.01368 -0.00690 -0.02070 1.86984 A39 1.92774 0.00118 0.02649 0.00203 0.02863 1.95637 A40 2.00572 0.00023 -0.00190 -0.00370 -0.00556 2.00016 A41 1.82489 0.00124 0.00582 0.00634 0.01182 1.83671 A42 1.90143 -0.00066 -0.00448 -0.00351 -0.00872 1.89271 A43 1.89799 -0.00186 -0.02270 0.00303 -0.01960 1.87839 A44 1.89010 -0.00016 -0.00956 -0.00273 -0.01218 1.87792 A45 1.94405 0.00132 0.03592 0.00095 0.03684 1.98089 A46 2.08423 -0.00039 -0.00262 -0.00104 -0.00368 2.08055 A47 2.10313 -0.00018 -0.00038 -0.00194 -0.00234 2.10078 A48 2.09576 0.00057 0.00299 0.00289 0.00586 2.10162 A49 2.07892 -0.00296 -0.01449 -0.00253 -0.01714 2.06179 A50 1.96990 -0.00750 -0.02856 -0.01032 -0.03874 1.93115 A51 1.81979 -0.00076 -0.00447 -0.00114 -0.00566 1.81413 A52 1.85314 -0.00019 -0.00205 -0.00146 -0.00369 1.84945 A53 2.22601 0.00076 -0.00095 0.00715 0.00607 2.23208 A54 2.20398 -0.00057 0.00297 -0.00532 -0.00250 2.20148 A55 1.86927 0.00234 0.01425 0.00792 0.02217 1.89144 A56 1.86097 0.00167 0.00944 0.00670 0.01614 1.87711 A57 1.86762 0.00175 0.00969 0.00688 0.01657 1.88419 A58 1.85161 -0.00007 0.00005 0.01314 0.01295 1.86455 D1 0.01009 0.00010 0.00444 -0.00112 0.00306 0.01315 D2 -3.13229 0.00010 0.00670 -0.00154 0.00490 -3.12739 D3 -0.00308 0.00018 0.00566 0.01063 0.01605 0.01298 D4 3.13930 0.00018 0.00341 0.01105 0.01420 -3.12968 D5 -0.00098 -0.00027 0.00840 -0.03488 -0.02659 -0.02758 D6 -3.13245 0.00046 0.01096 0.01752 0.02984 -3.10261 D7 -0.00018 0.00030 -0.01861 0.05430 0.03579 0.03561 D8 -3.13016 0.00003 -0.01537 0.02032 0.00491 -3.12525 D9 3.13151 -0.00038 -0.02096 0.00322 -0.01693 3.11458 D10 0.00153 -0.00065 -0.01772 -0.03077 -0.04781 -0.04628 D11 -2.98022 0.00026 0.09005 -0.12976 -0.03978 -3.01999 D12 1.21464 -0.00006 0.08962 -0.13750 -0.04774 1.16690 D13 -0.85918 -0.00043 0.07077 -0.12890 -0.05817 -0.91736 D14 -0.87665 0.00092 0.09532 -0.11633 -0.02116 -0.89781 D15 -2.96498 0.00060 0.09490 -0.12407 -0.02912 -2.99409 D16 1.24438 0.00023 0.07605 -0.11547 -0.03955 1.20483 D17 1.17945 -0.00022 0.07674 -0.12223 -0.04549 1.13397 D18 -0.90887 -0.00053 0.07632 -0.12996 -0.05345 -0.96232 D19 -2.98270 -0.00091 0.05747 -0.12137 -0.06388 -3.04658 D20 -3.13751 0.00046 0.00361 0.03494 0.03857 -3.09893 D21 1.06573 0.00112 0.01388 0.02054 0.03468 1.10041 D22 -1.03346 -0.00080 0.00091 0.02306 0.02369 -1.00977 D23 3.12660 0.00023 0.01098 0.00174 0.01282 3.13943 D24 -0.02033 0.00013 0.00362 0.00484 0.00867 -0.01166 D25 -0.01549 0.00011 0.01505 -0.01274 0.00244 -0.01305 D26 3.12076 0.00001 0.00769 -0.00964 -0.00171 3.11905 D27 0.02937 0.00029 0.00736 0.00590 0.01384 0.04321 D28 3.13927 -0.00006 -0.01289 0.01825 0.00529 -3.13863 D29 -3.11183 0.00039 0.00415 0.01730 0.02199 -3.08984 D30 -0.00193 0.00004 -0.01609 0.02964 0.01343 0.01150 D31 -3.13932 0.00026 0.00106 0.01627 0.01755 -3.12177 D32 0.00179 0.00014 0.00493 0.00237 0.00747 0.00926 D33 3.04573 0.00151 0.03195 0.04880 0.08084 3.12657 D34 -0.10890 0.00134 0.03035 0.04036 0.07079 -0.03811 D35 -0.09050 0.00161 0.03936 0.04567 0.08495 -0.00555 D36 3.03806 0.00143 0.03775 0.03724 0.07490 3.11296 D37 0.00288 -0.00021 -0.00875 -0.00695 -0.01570 -0.01282 D38 3.13931 -0.00030 -0.01585 -0.00395 -0.01973 3.11958 D39 -0.01758 -0.00044 -0.01172 -0.01296 -0.02480 -0.04238 D40 -3.11988 -0.00007 0.01332 -0.02854 -0.01491 -3.13479 D41 0.00125 -0.00019 0.02013 -0.04800 -0.02774 -0.02649 D42 3.13142 0.00009 0.01692 -0.01447 0.00251 3.13393 D43 3.10976 -0.00035 -0.00087 -0.03464 -0.03507 3.07468 D44 -0.04326 -0.00007 -0.00408 -0.00110 -0.00482 -0.04808 D45 -2.31262 0.00014 0.00920 0.00921 0.01838 -2.29424 D46 1.88159 0.00118 0.03095 0.00828 0.03928 1.92087 D47 -0.25980 -0.00043 0.00429 0.00948 0.01388 -0.24592 D48 -0.19824 0.00033 0.00612 0.01954 0.02556 -0.17268 D49 -2.28722 0.00136 0.02788 0.01861 0.04646 -2.24076 D50 1.85458 -0.00024 0.00121 0.01981 0.02106 1.87564 D51 1.84449 0.00011 0.01603 0.00902 0.02487 1.86936 D52 -0.24449 0.00115 0.03778 0.00810 0.04577 -0.19871 D53 -2.38587 -0.00046 0.01112 0.00930 0.02037 -2.36550 D54 2.74939 -0.00008 -0.01487 -0.01554 -0.03036 2.71902 D55 0.57962 0.00000 -0.00958 -0.02522 -0.03471 0.54491 D56 -1.45854 0.00067 0.00004 -0.01996 -0.01987 -1.47841 D57 -0.21752 0.00017 -0.00021 -0.00305 -0.00340 -0.22092 D58 -2.35414 -0.00042 0.00275 -0.00507 -0.00244 -2.35658 D59 1.78934 -0.00134 -0.01790 -0.01097 -0.02900 1.76034 D60 1.88572 0.00059 -0.00697 -0.00311 -0.01006 1.87566 D61 -0.25089 0.00001 -0.00401 -0.00513 -0.00911 -0.26000 D62 -2.39060 -0.00092 -0.02466 -0.01103 -0.03566 -2.42627 D63 -2.28881 0.00123 0.01051 -0.00269 0.00783 -2.28098 D64 1.85776 0.00064 0.01348 -0.00471 0.00878 1.86654 D65 -0.28195 -0.00028 -0.00718 -0.01061 -0.01778 -0.29972 D66 -1.08492 -0.00108 -0.02399 -0.03832 -0.06248 -1.14740 D67 -3.09582 -0.00003 -0.01163 -0.03880 -0.05052 3.13685 D68 1.07497 -0.00029 -0.01578 -0.03962 -0.05513 1.01984 D69 2.65064 -0.00085 -0.02886 -0.00596 -0.03473 2.61591 D70 0.57143 0.00048 -0.00364 -0.01193 -0.01541 0.55602 D71 -1.50855 -0.00140 -0.04618 -0.01472 -0.06063 -1.56918 D72 -1.51164 -0.00146 -0.04586 -0.00170 -0.04758 -1.55922 D73 2.69233 -0.00012 -0.02064 -0.00767 -0.02827 2.66407 D74 0.61236 -0.00201 -0.06317 -0.01047 -0.07349 0.53887 D75 0.63511 0.00005 -0.01837 -0.00378 -0.02234 0.61277 D76 -1.44410 0.00138 0.00685 -0.00975 -0.00302 -1.44712 D77 2.75911 -0.00050 -0.03568 -0.01255 -0.04824 2.71087 D78 3.05381 -0.00107 -0.03262 -0.07420 -0.10677 2.94704 D79 1.02215 -0.00061 -0.02396 -0.07581 -0.09954 0.92262 D80 -1.10398 -0.00093 -0.02906 -0.06873 -0.09806 -1.20204 D81 -1.50845 -0.00122 -0.02936 -0.09044 -0.11985 -1.62830 D82 1.64698 -0.00154 -0.02548 -0.13098 -0.15662 1.49036 D83 0.52953 -0.00080 -0.03918 -0.08262 -0.12172 0.40782 D84 -2.59822 -0.00113 -0.03530 -0.12315 -0.15849 -2.75671 D85 2.64460 -0.00040 -0.01483 -0.08131 -0.09599 2.54860 D86 -0.48316 -0.00073 -0.01094 -0.12184 -0.13277 -0.61593 D87 -0.72309 -0.00031 0.00855 0.02092 0.02936 -0.69372 D88 -2.87367 -0.00030 0.01968 0.02003 0.03963 -2.83404 D89 1.32787 0.00029 0.02344 0.02089 0.04527 1.37313 Item Value Threshold Converged? Maximum Force 0.010459 0.002500 NO RMS Force 0.002300 0.001667 NO Maximum Displacement 0.696608 0.010000 NO RMS Displacement 0.130186 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.349135 0.000000 3 C 7.947675 4.798463 0.000000 4 C 2.664542 2.122867 6.698896 0.000000 5 C 2.304697 3.521597 8.085539 1.411960 0.000000 6 C 2.201451 2.211519 5.955679 1.397669 2.375274 7 C 6.630635 4.116467 1.514127 5.734605 7.057811 8 C 6.387750 4.469817 2.583514 5.825323 7.057206 9 C 4.941350 3.467456 3.661825 4.468801 5.621156 10 C 4.364580 2.548264 3.593907 3.618902 4.858305 11 N 3.541540 4.291271 9.046309 2.420379 1.354802 12 N 1.341190 4.434568 8.622698 2.377106 1.345690 13 N 1.336725 3.521486 6.653196 2.454555 2.826186 14 N 4.025722 1.309732 6.097966 1.384659 2.565856 15 N 3.544005 1.386910 4.610588 2.203701 3.518997 16 O 8.440516 5.167933 1.417250 7.077526 8.454082 17 O 6.816149 5.656782 3.501617 6.753347 7.870860 18 O 4.576254 4.431510 4.883643 4.865141 5.761671 19 O 5.624066 2.784767 2.409515 4.434104 5.784477 20 H 1.090543 5.387961 8.674679 3.754547 3.265585 21 H 5.409333 1.082292 4.128731 3.180413 4.558352 22 H 8.708579 5.787259 1.105291 7.633817 9.002830 23 H 7.944451 4.423288 1.101993 6.433657 7.837120 24 H 6.845484 4.827951 2.144484 6.252847 7.507014 25 H 7.119439 4.852260 2.613012 6.348338 7.603283 26 H 5.125293 3.164996 3.918880 4.272089 5.442505 27 H 4.098315 3.336452 4.185253 3.952169 5.014665 28 H 3.849096 5.279508 10.006510 3.326177 2.047359 29 H 4.358882 4.108683 8.902820 2.634608 2.058663 30 H 9.300637 5.792870 1.952349 7.788031 9.179189 31 H 7.748583 6.327700 3.344868 7.580770 8.745616 32 H 3.668228 4.174734 5.550801 4.204819 4.954402 6 7 8 9 10 6 C 0.000000 7 C 4.785768 0.000000 8 C 4.765083 1.558794 0.000000 9 C 3.380955 2.440976 1.552297 0.000000 10 C 2.525300 2.287132 2.426262 1.546116 0.000000 11 N 3.642601 8.146218 8.207554 6.796548 6.033152 12 N 2.667294 7.428397 7.284632 5.806495 5.147100 13 N 1.340212 5.308121 5.078891 3.674787 3.059822 14 N 2.299145 5.410204 5.688190 4.530141 3.654371 15 N 1.382833 3.542991 3.704713 2.521367 1.449472 16 O 6.431361 2.381637 3.797606 4.717262 4.228693 17 O 5.534751 2.471087 1.414462 2.430982 3.305574 18 O 3.633394 3.563007 2.443832 1.404024 2.471923 19 O 3.620062 1.434411 2.406657 2.353381 1.413858 20 H 3.196130 7.283360 6.938731 5.536102 5.085981 21 H 3.237102 3.769172 4.318297 3.650108 2.832791 22 H 6.807539 2.136021 2.744752 4.119798 4.358481 23 H 5.860466 2.134968 2.851590 3.678601 3.725953 24 H 5.191515 1.100040 2.160681 3.060431 2.739875 25 H 5.430430 2.202622 1.100732 2.184599 3.247205 26 H 3.456010 3.021748 2.174767 1.101821 2.146677 27 H 2.679539 2.738249 2.899782 2.161762 1.098921 28 H 4.422595 9.056513 9.064498 7.615318 6.891186 29 H 4.006045 8.151715 8.312652 6.979824 6.184212 30 H 7.238731 3.225762 4.517151 5.494988 5.094022 31 H 6.395653 2.669191 1.941114 3.268698 4.044173 32 H 2.983822 4.199083 3.273742 1.938071 2.586317 11 12 13 14 15 11 N 0.000000 12 N 2.325656 0.000000 13 N 4.180148 2.419899 0.000000 14 N 3.080075 3.722244 3.594772 0.000000 15 N 4.623863 4.028717 2.444511 2.258910 0.000000 16 O 9.349700 9.048100 7.186837 6.403146 5.107011 17 O 9.109132 7.882196 5.530201 6.822803 4.680796 18 O 7.020904 5.630487 3.415249 5.280067 3.274212 19 O 6.819627 6.272446 4.363148 4.058664 2.311044 20 H 4.378990 2.054501 2.060222 5.115478 4.469925 21 H 5.210426 5.513814 4.503446 2.131381 2.147910 22 H 10.004526 9.466430 7.389772 7.092245 5.500650 23 H 8.699432 8.495210 6.701537 5.681212 4.489813 24 H 8.655013 7.746687 5.524929 6.074387 4.084658 25 H 8.671500 7.927480 5.853479 6.059260 4.325900 26 H 6.492854 5.794731 3.980685 4.154454 2.587742 27 H 6.275782 5.060497 2.789231 4.272978 2.066808 28 H 1.010204 2.515654 4.734082 4.086802 5.517160 29 H 1.009719 3.244548 4.791647 2.806812 4.736560 30 H 10.002134 9.849164 8.061496 6.995272 5.889988 31 H 9.964141 8.802509 6.449362 7.548674 5.449378 32 H 6.227233 4.726806 2.597873 4.819544 2.978482 16 17 18 19 20 16 O 0.000000 17 O 4.581421 0.000000 18 O 5.930549 2.570756 0.000000 19 O 2.862523 3.485342 3.576664 0.000000 20 H 9.193450 7.170114 4.922145 6.400835 0.000000 21 H 4.436330 5.623537 4.841246 2.532122 6.431422 22 H 2.096143 3.337978 5.183735 3.348880 9.364917 23 H 2.096945 4.027011 5.007883 2.605571 8.749122 24 H 2.570992 2.451069 3.885526 2.073353 7.391664 25 H 4.002781 2.075568 3.083011 3.063804 7.712206 26 H 5.041818 3.265961 2.085404 2.764594 5.823289 27 H 4.668606 3.339132 2.546900 2.108444 4.656052 28 H 10.315829 9.898320 7.711716 7.747533 4.492368 29 H 9.149523 9.330888 7.385187 6.791220 5.275189 30 H 0.968446 5.318871 6.746352 3.710066 10.086206 31 H 4.382087 0.969592 3.532255 3.935029 8.109807 32 H 6.505815 3.505264 0.971501 3.900500 4.006983 21 22 23 24 25 21 H 0.000000 22 H 5.149633 0.000000 23 H 3.627721 1.781135 0.000000 24 H 4.587369 2.517747 3.046100 0.000000 25 H 4.550406 2.564536 2.571222 2.981470 0.000000 26 H 3.279527 4.414927 3.613764 3.867719 2.300398 27 H 3.753993 4.862178 4.542709 2.755277 3.901291 28 H 6.215382 10.951602 9.680088 9.526014 9.549284 29 H 4.886484 9.894361 8.472286 8.733343 8.698162 30 H 4.947009 2.364847 2.335472 3.480473 4.531744 31 H 6.161756 2.900231 3.988285 2.522565 2.303129 32 H 4.782203 5.974500 5.608374 4.526784 3.908950 26 27 28 29 30 26 H 0.000000 27 H 3.018518 0.000000 28 H 7.337450 7.050340 0.000000 29 H 6.581204 6.559448 1.752942 0.000000 30 H 5.701713 5.603986 10.985725 9.726241 0.000000 31 H 4.007635 4.099524 10.778724 10.139096 5.022011 32 H 2.387838 2.586433 6.861356 6.671230 7.342233 31 32 31 H 0.000000 32 H 4.472531 0.000000 Framework group C1[X(C10H13N5O4)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.275529 1.618630 -0.800865 2 6 0 -0.710544 -1.631172 0.531283 3 6 0 4.059877 -1.292193 0.139593 4 6 0 -2.618891 -0.774192 0.170225 5 6 0 -3.976667 -0.408889 0.041275 6 6 0 -1.696287 0.182928 -0.261286 7 6 0 3.069383 -0.249231 -0.333407 8 6 0 2.919223 0.975821 0.618716 9 6 0 1.381780 1.123171 0.774236 10 6 0 0.827721 0.204522 -0.339128 11 7 0 -4.982038 -1.236165 0.415884 12 7 0 -4.283157 0.802180 -0.458983 13 7 0 -1.956940 1.409593 -0.734064 14 7 0 -1.985153 -1.905359 0.656145 15 7 0 -0.458709 -0.394097 -0.042949 16 8 0 4.220200 -2.260764 -0.882544 17 8 0 3.463994 2.157525 0.064185 18 8 0 0.980455 2.463195 0.653581 19 8 0 1.769713 -0.842916 -0.459625 20 1 0 -3.582762 2.591097 -1.187127 21 1 0 0.106427 -2.296880 0.777754 22 1 0 5.012151 -0.783251 0.375862 23 1 0 3.678131 -1.735010 1.073708 24 1 0 3.386937 0.132711 -1.314920 25 1 0 3.372423 0.763336 1.599058 26 1 0 1.077583 0.684682 1.738187 27 1 0 0.714152 0.799286 -1.256179 28 1 0 -5.938361 -0.926078 0.316868 29 1 0 -4.778111 -2.159157 0.770892 30 1 0 4.824238 -2.946270 -0.561442 31 1 0 4.421968 2.029502 -0.013294 32 1 0 0.011913 2.480288 0.579776 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8136850 0.2102087 0.1766611 311 basis functions, 584 primitive gaussians, 311 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1491.8278179083 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -963.502624527 A.U. after 16 cycles Convg = 0.7106D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003125943 RMS 0.000940944 Step number 4 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.18D+00 RLast= 5.10D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00249 0.00296 0.00568 0.00989 0.01316 Eigenvalues --- 0.01328 0.01382 0.01833 0.02103 0.02176 Eigenvalues --- 0.02226 0.02229 0.02253 0.02337 0.02369 Eigenvalues --- 0.02383 0.02527 0.02847 0.02894 0.03064 Eigenvalues --- 0.03774 0.04281 0.04993 0.05134 0.05243 Eigenvalues --- 0.05465 0.05516 0.05924 0.06047 0.06073 Eigenvalues --- 0.06221 0.07772 0.08335 0.10182 0.11068 Eigenvalues --- 0.13649 0.13710 0.15709 0.15912 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16006 0.16140 Eigenvalues --- 0.17046 0.19273 0.19838 0.22034 0.23581 Eigenvalues --- 0.23965 0.24298 0.24994 0.25001 0.25328 Eigenvalues --- 0.25826 0.26924 0.27700 0.28041 0.29757 Eigenvalues --- 0.33903 0.34085 0.34282 0.34371 0.34581 Eigenvalues --- 0.34641 0.37810 0.38618 0.39819 0.40024 Eigenvalues --- 0.40918 0.41366 0.41856 0.43258 0.44122 Eigenvalues --- 0.45450 0.49521 0.50490 0.51026 0.51243 Eigenvalues --- 0.51294 0.51512 0.52464 0.53006 0.53492 Eigenvalues --- 0.55994 0.57352 0.61188 0.64097 0.68040 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.620 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.20730 -0.20730 Cosine: 0.981 > 0.970 Length: 1.020 GDIIS step was calculated using 2 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.18273813 RMS(Int)= 0.01445013 Iteration 2 RMS(Cart)= 0.05709270 RMS(Int)= 0.00064390 Iteration 3 RMS(Cart)= 0.00139011 RMS(Int)= 0.00013551 Iteration 4 RMS(Cart)= 0.00000071 RMS(Int)= 0.00013551 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53448 0.00041 -0.00211 -0.00367 -0.00582 2.52866 R2 2.52605 0.00207 0.00010 0.00408 0.00418 2.53022 R3 2.06083 -0.00149 0.00649 0.01119 0.01769 2.07851 R4 2.47503 0.00269 -0.00375 -0.00233 -0.00616 2.46887 R5 2.62088 -0.00118 0.00282 0.00415 0.00694 2.62782 R6 2.04524 -0.00167 0.00481 0.00711 0.01192 2.05715 R7 2.86128 0.00097 -0.00195 -0.00175 -0.00371 2.85758 R8 2.67821 -0.00134 -0.00240 -0.00831 -0.01072 2.66750 R9 2.08870 -0.00058 0.00156 0.00155 0.00310 2.09180 R10 2.08246 0.00029 0.00090 0.00327 0.00417 2.08663 R11 2.66822 -0.00013 0.00010 -0.00027 -0.00018 2.66804 R12 2.64121 -0.00065 -0.00098 -0.00395 -0.00481 2.63640 R13 2.61663 -0.00078 0.00427 0.00820 0.01246 2.62908 R14 2.56020 -0.00249 0.00335 0.00328 0.00663 2.56683 R15 2.54299 0.00187 0.00056 0.00448 0.00498 2.54797 R16 2.53263 0.00197 0.00089 0.00517 0.00611 2.53874 R17 2.61318 -0.00281 0.00454 0.00374 0.00833 2.62151 R18 2.94569 0.00045 0.00211 0.00733 0.00936 2.95505 R19 2.71064 -0.00078 0.00045 -0.00002 0.00029 2.71093 R20 2.07877 -0.00011 0.00015 0.00017 0.00032 2.07909 R21 2.93342 0.00052 0.00369 0.00795 0.01174 2.94516 R22 2.67295 -0.00040 -0.00341 -0.00777 -0.01117 2.66177 R23 2.08008 -0.00016 0.00067 0.00108 0.00175 2.08183 R24 2.92174 -0.00037 0.00134 -0.00001 0.00146 2.92319 R25 2.65322 -0.00080 -0.00450 -0.01140 -0.01590 2.63733 R26 2.08214 0.00009 0.00095 0.00247 0.00342 2.08556 R27 2.73911 0.00077 0.00315 0.00848 0.01163 2.75073 R28 2.67180 -0.00245 -0.00304 -0.01434 -0.01738 2.65443 R29 2.07666 0.00036 0.00037 0.00199 0.00236 2.07902 R30 1.90901 -0.00179 0.00506 0.00840 0.01346 1.92246 R31 1.90809 -0.00179 0.00508 0.00850 0.01358 1.92168 R32 1.83010 0.00052 -0.00089 -0.00099 -0.00188 1.82822 R33 1.83226 0.00036 -0.00070 -0.00098 -0.00167 1.83059 R34 1.83587 0.00211 -0.00037 0.00377 0.00340 1.83927 A1 2.25643 -0.00296 0.00704 0.00503 0.01203 2.26847 A2 2.00586 0.00182 -0.00433 -0.00179 -0.00614 1.99972 A3 2.02089 0.00113 -0.00271 -0.00325 -0.00599 2.01490 A4 1.98549 -0.00075 0.00178 0.00194 0.00354 1.98903 A5 2.19461 0.00019 0.00512 0.01191 0.01692 2.21152 A6 2.10118 0.00062 -0.00728 -0.01219 -0.01959 2.08159 A7 1.89595 0.00060 -0.00128 -0.00092 -0.00219 1.89376 A8 1.88936 -0.00055 -0.00075 -0.01062 -0.01139 1.87797 A9 1.89123 0.00076 -0.00350 0.00237 -0.00115 1.89008 A10 1.95130 -0.00035 0.00418 0.00363 0.00777 1.95907 A11 1.95618 -0.00047 0.00336 0.00992 0.01325 1.96943 A12 1.87789 0.00002 -0.00228 -0.00509 -0.00751 1.87038 A13 2.01463 0.00085 -0.00334 -0.00501 -0.00837 2.00626 A14 2.32338 0.00023 0.00151 0.00437 0.00572 2.32910 A15 1.94513 -0.00108 0.00182 0.00049 0.00231 1.94744 A16 2.12983 0.00061 -0.00114 0.00065 -0.00047 2.12936 A17 2.07808 -0.00011 0.00165 0.00233 0.00395 2.08203 A18 2.07523 -0.00050 -0.00052 -0.00299 -0.00351 2.07173 A19 2.22347 -0.00137 0.00613 0.00858 0.01438 2.23784 A20 1.82995 0.00180 -0.00179 0.00131 -0.00068 1.82927 A21 2.22898 -0.00046 -0.00440 -0.01153 -0.01632 2.21266 A22 1.99714 0.00008 -0.00010 -0.00338 -0.00329 1.99385 A23 1.91252 -0.00058 0.00069 -0.00874 -0.00790 1.90462 A24 1.90610 0.00044 0.00098 0.00914 0.01001 1.91611 A25 1.86684 0.00027 0.00094 0.00797 0.00852 1.87536 A26 1.87542 -0.00015 -0.00347 -0.00744 -0.01085 1.86457 A27 1.90366 -0.00006 0.00096 0.00269 0.00378 1.90744 A28 1.80411 -0.00048 -0.00044 -0.00150 -0.00226 1.80185 A29 1.96060 -0.00042 0.00058 0.00287 0.00351 1.96412 A30 1.93118 0.00065 -0.00187 -0.00398 -0.00584 1.92534 A31 1.91924 0.00090 -0.00366 -0.00308 -0.00665 1.91259 A32 1.91440 -0.00031 0.00016 -0.00467 -0.00442 1.90998 A33 1.93036 -0.00034 0.00478 0.00929 0.01402 1.94438 A34 1.79916 -0.00060 -0.00046 -0.00458 -0.00523 1.79393 A35 1.94453 0.00105 -0.00246 0.00422 0.00176 1.94629 A36 1.90003 0.00003 -0.00054 -0.00368 -0.00427 1.89576 A37 1.98534 -0.00050 0.00116 -0.00418 -0.00297 1.98237 A38 1.86984 0.00032 -0.00429 -0.00647 -0.01076 1.85907 A39 1.95637 -0.00033 0.00594 0.01283 0.01875 1.97512 A40 2.00016 -0.00159 -0.00115 -0.01189 -0.01294 1.98721 A41 1.83671 0.00113 0.00245 0.01617 0.01841 1.85512 A42 1.89271 -0.00009 -0.00181 -0.00830 -0.01051 1.88220 A43 1.87839 0.00047 -0.00406 -0.00253 -0.00645 1.87194 A44 1.87792 0.00063 -0.00253 -0.00390 -0.00661 1.87131 A45 1.98089 -0.00063 0.00764 0.01103 0.01874 1.99963 A46 2.08055 0.00013 -0.00076 -0.00093 -0.00172 2.07883 A47 2.10078 -0.00011 -0.00049 -0.00173 -0.00224 2.09854 A48 2.10162 -0.00002 0.00122 0.00243 0.00362 2.10524 A49 2.06179 0.00132 -0.00355 -0.00243 -0.00607 2.05571 A50 1.93115 0.00227 -0.00803 -0.00930 -0.01720 1.91395 A51 1.81413 -0.00001 -0.00117 -0.00125 -0.00248 1.81165 A52 1.84945 0.00006 -0.00076 -0.00133 -0.00212 1.84733 A53 2.23208 0.00306 0.00126 0.01683 0.01793 2.25001 A54 2.20148 -0.00313 -0.00052 -0.01579 -0.01645 2.18503 A55 1.89144 -0.00077 0.00460 0.00507 0.00967 1.90111 A56 1.87711 -0.00015 0.00335 0.00655 0.00990 1.88701 A57 1.88419 -0.00038 0.00343 0.00517 0.00860 1.89279 A58 1.86455 -0.00001 0.00268 0.00586 0.00797 1.87252 D1 0.01315 0.00006 0.00063 0.00503 0.00564 0.01878 D2 -3.12739 0.00031 0.00102 0.01971 0.02061 -3.10678 D3 0.01298 0.00007 0.00333 0.00966 0.01278 0.02576 D4 -3.12968 -0.00019 0.00294 -0.00513 -0.00230 -3.13198 D5 -0.02758 0.00068 -0.00551 0.02740 0.02178 -0.00580 D6 -3.10261 -0.00032 0.00619 -0.00098 0.00512 -3.09749 D7 0.03561 -0.00084 0.00742 -0.03315 -0.02568 0.00992 D8 -3.12525 -0.00097 0.00102 -0.04940 -0.04853 3.10940 D9 3.11458 0.00009 -0.00351 -0.00546 -0.00892 3.10566 D10 -0.04628 -0.00004 -0.00991 -0.02171 -0.03177 -0.07805 D11 -3.01999 0.00025 -0.00825 0.06250 0.05414 -2.96586 D12 1.16690 0.00027 -0.00990 0.06090 0.05114 1.21804 D13 -0.91736 0.00043 -0.01206 0.05734 0.04526 -0.87210 D14 -0.89781 -0.00014 -0.00439 0.05999 0.05547 -0.84234 D15 -2.99409 -0.00012 -0.00604 0.05838 0.05247 -2.94163 D16 1.20483 0.00004 -0.00820 0.05483 0.04659 1.25142 D17 1.13397 -0.00000 -0.00943 0.04957 0.04005 1.17402 D18 -0.96232 0.00002 -0.01108 0.04797 0.03705 -0.92527 D19 -3.04658 0.00017 -0.01324 0.04441 0.03117 -3.01541 D20 -3.09893 -0.00037 0.00800 0.01956 0.02755 -3.07139 D21 1.10041 0.00013 0.00719 0.03110 0.03835 1.13876 D22 -1.00977 0.00069 0.00491 0.02805 0.03291 -0.97686 D23 3.13943 -0.00012 0.00266 0.00114 0.00383 -3.13993 D24 -0.01166 -0.00011 0.00180 -0.00113 0.00069 -0.01097 D25 -0.01305 -0.00041 0.00051 -0.01875 -0.01829 -0.03135 D26 3.11905 -0.00041 -0.00035 -0.02101 -0.02144 3.09761 D27 0.04321 0.00019 0.00287 0.01895 0.02222 0.06543 D28 -3.13863 -0.00042 0.00110 -0.02336 -0.02236 3.12220 D29 -3.08984 0.00041 0.00456 0.03451 0.03945 -3.05039 D30 0.01150 -0.00020 0.00278 -0.00780 -0.00513 0.00637 D31 -3.12177 0.00000 0.00364 0.00783 0.01180 -3.10997 D32 0.00926 -0.00027 0.00155 -0.01149 -0.00982 -0.00056 D33 3.12657 0.00035 0.01676 0.05143 0.06819 -3.08843 D34 -0.03811 0.00019 0.01468 0.04063 0.05530 0.01720 D35 -0.00555 0.00035 0.01761 0.05366 0.07127 0.06572 D36 3.11296 0.00019 0.01553 0.04286 0.05839 -3.11183 D37 -0.01282 -0.00005 -0.00325 -0.00921 -0.01246 -0.02528 D38 3.11958 -0.00004 -0.00409 -0.01138 -0.01549 3.10410 D39 -0.04238 -0.00019 -0.00514 -0.02222 -0.02753 -0.06991 D40 -3.13479 0.00052 -0.00309 0.02904 0.02572 -3.10906 D41 -0.02649 0.00055 -0.00575 0.02297 0.01725 -0.00924 D42 3.13393 0.00058 0.00052 0.03838 0.03851 -3.11074 D43 3.07468 -0.00010 -0.00727 -0.01889 -0.02553 3.04915 D44 -0.04808 -0.00006 -0.00100 -0.00347 -0.00426 -0.05235 D45 -2.29424 0.00073 0.00381 0.04232 0.04611 -2.24813 D46 1.92087 0.00015 0.00814 0.04546 0.05363 1.97450 D47 -0.24592 0.00041 0.00288 0.03422 0.03710 -0.20882 D48 -0.17268 0.00025 0.00530 0.03481 0.04010 -0.13258 D49 -2.24076 -0.00034 0.00963 0.03795 0.04762 -2.19314 D50 1.87564 -0.00008 0.00437 0.02670 0.03108 1.90673 D51 1.86936 0.00024 0.00516 0.03825 0.04331 1.91267 D52 -0.19871 -0.00035 0.00949 0.04139 0.05083 -0.14789 D53 -2.36550 -0.00009 0.00422 0.03015 0.03429 -2.33121 D54 2.71902 -0.00050 -0.00629 -0.04751 -0.05382 2.66520 D55 0.54491 -0.00042 -0.00719 -0.04310 -0.05035 0.49456 D56 -1.47841 -0.00035 -0.00412 -0.03998 -0.04409 -1.52250 D57 -0.22092 0.00029 -0.00070 -0.01294 -0.01368 -0.23459 D58 -2.35658 0.00070 -0.00051 -0.00734 -0.00786 -2.36445 D59 1.76034 0.00039 -0.00601 -0.02390 -0.02993 1.73041 D60 1.87566 -0.00002 -0.00209 -0.01192 -0.01403 1.86163 D61 -0.26000 0.00039 -0.00189 -0.00632 -0.00822 -0.26822 D62 -2.42627 0.00007 -0.00739 -0.02288 -0.03028 -2.45655 D63 -2.28098 -0.00006 0.00162 -0.00538 -0.00375 -2.28473 D64 1.86654 0.00035 0.00182 0.00022 0.00207 1.86861 D65 -0.29972 0.00003 -0.00369 -0.01634 -0.02000 -0.31972 D66 -1.14740 -0.00058 -0.01295 -0.06229 -0.07542 -1.22282 D67 3.13685 -0.00031 -0.01047 -0.06023 -0.07059 3.06626 D68 1.01984 -0.00030 -0.01143 -0.05841 -0.06978 0.95006 D69 2.61591 0.00032 -0.00720 -0.00651 -0.01373 2.60219 D70 0.55602 -0.00013 -0.00319 -0.00755 -0.01070 0.54532 D71 -1.56918 0.00003 -0.01257 -0.02526 -0.03765 -1.60682 D72 -1.55922 0.00094 -0.00986 -0.00659 -0.01653 -1.57576 D73 2.66407 0.00049 -0.00586 -0.00764 -0.01350 2.65057 D74 0.53887 0.00065 -0.01523 -0.02534 -0.04046 0.49842 D75 0.61277 0.00042 -0.00463 0.00224 -0.00249 0.61028 D76 -1.44712 -0.00003 -0.00063 0.00119 0.00054 -1.44658 D77 2.71087 0.00013 -0.01000 -0.01651 -0.02641 2.68446 D78 2.94704 -0.00132 -0.02213 -0.13947 -0.16172 2.78533 D79 0.92262 -0.00095 -0.02063 -0.13379 -0.15434 0.76827 D80 -1.20204 -0.00076 -0.02033 -0.13194 -0.15225 -1.35429 D81 -1.62830 -0.00229 -0.02485 -0.23741 -0.26226 -1.89056 D82 1.49036 -0.00239 -0.03247 -0.25650 -0.28890 1.20145 D83 0.40782 -0.00149 -0.02523 -0.22592 -0.25123 0.15659 D84 -2.75671 -0.00159 -0.03285 -0.24501 -0.27787 -3.03458 D85 2.54860 -0.00161 -0.01990 -0.21642 -0.23635 2.31225 D86 -0.61593 -0.00171 -0.02752 -0.23552 -0.26299 -0.87892 D87 -0.69372 0.00018 0.00609 0.03024 0.03641 -0.65731 D88 -2.83404 0.00117 0.00822 0.03662 0.04493 -2.78911 D89 1.37313 0.00045 0.00938 0.03652 0.04627 1.41940 Item Value Threshold Converged? Maximum Force 0.003126 0.002500 NO RMS Force 0.000941 0.001667 YES Maximum Displacement 1.219075 0.010000 NO RMS Displacement 0.236054 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.346250 0.000000 3 C 7.840115 4.765588 0.000000 4 C 2.663429 2.123573 6.633614 0.000000 5 C 2.300116 3.522695 8.004001 1.411866 0.000000 6 C 2.192719 2.216197 5.892142 1.395123 2.366752 7 C 6.587308 4.122041 1.512164 5.723466 7.037143 8 C 6.145510 4.562789 2.583319 5.763179 6.933013 9 C 4.621919 3.586852 3.644700 4.380788 5.456972 10 C 4.340349 2.568203 3.571577 3.621094 4.852193 11 N 3.539392 4.296835 8.973385 2.423026 1.358310 12 N 1.338108 4.438632 8.527493 2.382037 1.348327 13 N 1.338936 3.524964 6.552392 2.463800 2.831784 14 N 4.029789 1.306471 6.048932 1.391250 2.574984 15 N 3.537351 1.390583 4.563476 2.204586 3.517201 16 O 8.521943 5.123036 1.411579 7.113502 8.515991 17 O 6.598002 5.715805 3.524988 6.692516 7.755426 18 O 4.182683 4.537908 4.871039 4.767781 5.572291 19 O 5.644568 2.764480 2.401289 4.449128 5.806883 20 H 1.099901 5.393899 8.561515 3.762611 3.268712 21 H 5.408295 1.088599 4.112900 3.191039 4.571581 22 H 8.532683 5.757331 1.106933 7.534281 8.870569 23 H 7.697471 4.376605 1.104200 6.281061 7.643303 24 H 6.954552 4.817302 2.150206 6.309782 7.584732 25 H 6.761558 4.984243 2.602112 6.248727 7.410447 26 H 4.661168 3.337586 3.868821 4.123263 5.183131 27 H 4.211212 3.295281 4.211803 3.980110 5.064344 28 H 3.849124 5.291109 9.934642 3.334129 2.055331 29 H 4.361564 4.112857 8.840431 2.638038 2.066468 30 H 9.325654 5.715418 1.953040 7.774197 9.184783 31 H 7.559552 6.404942 3.418609 7.543366 8.654002 32 H 3.231677 4.274129 5.509040 4.114336 4.776691 6 7 8 9 10 6 C 0.000000 7 C 4.773163 0.000000 8 C 4.664356 1.563746 0.000000 9 C 3.229212 2.447543 1.558510 0.000000 10 C 2.524057 2.286630 2.426680 1.546887 0.000000 11 N 3.638756 8.134959 8.112967 6.672570 6.035887 12 N 2.661570 7.398146 7.087877 5.550892 5.134071 13 N 1.343444 5.263770 4.853262 3.359415 3.033169 14 N 2.304285 5.408818 5.723056 4.571393 3.667634 15 N 1.387242 3.535918 3.702342 2.516596 1.455626 16 O 6.481143 2.373625 3.788773 4.717567 4.236072 17 O 5.444708 2.473388 1.408550 2.425811 3.288726 18 O 3.468028 3.566243 2.443773 1.395613 2.463309 19 O 3.639680 1.434563 2.418406 2.363252 1.404664 20 H 3.197411 7.237346 6.647546 5.165372 5.063796 21 H 3.242350 3.771489 4.495598 3.866778 2.844205 22 H 6.706562 2.127013 2.708822 4.071755 4.325161 23 H 5.702611 2.134033 2.868905 3.648262 3.671525 24 H 5.267670 1.100207 2.156879 3.081541 2.765998 25 H 5.278258 2.203422 1.101656 2.187493 3.247818 26 H 3.220646 3.010850 2.178367 1.103632 2.140462 27 H 2.744079 2.775038 2.913624 2.155485 1.100172 28 H 4.421813 9.047260 8.951717 7.469585 6.895154 29 H 4.005957 8.148480 8.262373 6.910311 6.194005 30 H 7.242811 3.221063 4.515457 5.486159 5.083461 31 H 6.333674 2.712718 1.941911 3.268392 4.056404 32 H 2.792662 4.158083 3.261964 1.937725 2.524597 11 12 13 14 15 11 N 0.000000 12 N 2.328534 0.000000 13 N 4.188945 2.425965 0.000000 14 N 3.091912 3.734538 3.606097 0.000000 15 N 4.627408 4.028398 2.441477 2.261930 0.000000 16 O 9.412616 9.134416 7.249805 6.389744 5.107638 17 O 9.017998 7.702485 5.329272 6.839483 4.668221 18 O 6.875098 5.323576 3.029500 5.317691 3.268428 19 O 6.847414 6.301159 4.376366 4.056850 2.303234 20 H 4.382265 2.055364 2.065919 5.128504 4.471334 21 H 5.233092 5.525619 4.503071 2.142957 2.144492 22 H 9.882387 9.305607 7.230533 7.030332 5.439473 23 H 8.519849 8.265179 6.478527 5.586702 4.390761 24 H 8.730099 7.850509 5.620261 6.088598 4.112978 25 H 8.517605 7.627620 5.532815 6.105404 4.317701 26 H 6.290327 5.407788 3.542212 4.205030 2.565705 27 H 6.315607 5.146793 2.910069 4.256544 2.068168 28 H 1.017325 2.518830 4.745275 4.105215 5.524809 29 H 1.016907 3.253874 4.804171 2.815006 4.742026 30 H 10.006665 9.876836 8.074620 6.937482 5.857320 31 H 9.894800 8.648304 6.281866 7.584973 5.460253 32 H 6.106013 4.416465 2.120737 4.868005 2.952279 16 17 18 19 20 16 O 0.000000 17 O 4.572462 0.000000 18 O 5.926399 2.566718 0.000000 19 O 2.877703 3.472939 3.569525 0.000000 20 H 9.295435 6.902383 4.443862 6.430202 0.000000 21 H 4.313580 5.735638 5.027584 2.469115 6.437524 22 H 2.097853 3.356981 5.148377 3.334898 9.170968 23 H 2.102813 4.067451 4.981979 2.578705 8.482741 24 H 2.553774 2.440956 3.907401 2.076326 7.521995 25 H 3.985030 2.080935 3.081394 3.085398 7.279302 26 H 5.018791 3.268520 2.092272 2.769013 5.293036 27 H 4.721464 3.332273 2.518818 2.113909 4.796315 28 H 10.395420 9.789631 7.536174 7.782266 4.494760 29 H 9.197732 9.278098 7.301353 6.817589 5.284497 30 H 0.967450 5.331807 6.738016 3.709333 10.130286 31 H 4.418590 0.968706 3.519487 3.963970 7.870601 32 H 6.460929 3.460560 0.973301 3.844923 3.482268 21 22 23 24 25 21 H 0.000000 22 H 5.161587 0.000000 23 H 3.673002 1.779325 0.000000 24 H 4.509227 2.534620 3.049993 0.000000 25 H 4.826855 2.487525 2.600975 2.967370 0.000000 26 H 3.622536 4.322497 3.546927 3.871610 2.301479 27 H 3.661670 4.889625 4.529358 2.831396 3.912777 28 H 6.243905 10.824091 9.493287 9.614051 9.365661 29 H 4.910155 9.791610 8.319226 8.794716 8.609757 30 H 4.808328 2.387593 2.338860 3.474655 4.521214 31 H 6.291362 2.972330 4.078516 2.554720 2.293696 32 H 4.946357 5.917745 5.568446 4.480840 3.931563 26 27 28 29 30 26 H 0.000000 27 H 3.005827 0.000000 28 H 7.104069 7.099286 0.000000 29 H 6.458320 6.584746 1.767187 0.000000 30 H 5.661398 5.643511 11.005841 9.716984 0.000000 31 H 4.003916 4.133469 10.691335 10.107690 5.086468 32 H 2.459597 2.440778 6.711832 6.614663 7.296790 31 32 31 H 0.000000 32 H 4.426560 0.000000 Framework group C1[X(C10H13N5O4)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.205175 1.708058 -0.424905 2 6 0 -0.703893 -1.801697 0.136428 3 6 0 4.018208 -1.222284 0.413694 4 6 0 -2.594943 -0.838397 0.061961 5 6 0 -3.938188 -0.406025 0.107897 6 6 0 -1.670149 0.149118 -0.278538 7 6 0 3.087744 -0.231198 -0.248595 8 6 0 2.820756 1.059748 0.592520 9 6 0 1.265478 1.158340 0.611054 10 6 0 0.845499 0.150132 -0.484390 11 7 0 -4.955131 -1.248503 0.425800 12 7 0 -4.225212 0.884514 -0.156892 13 7 0 -1.892118 1.456051 -0.496481 14 7 0 -1.972310 -2.055595 0.319516 15 7 0 -0.438788 -0.488348 -0.235797 16 8 0 4.358796 -2.216099 -0.529113 17 8 0 3.359962 2.215168 -0.006040 18 8 0 0.832322 2.462121 0.365564 19 8 0 1.820507 -0.861025 -0.483965 20 1 0 -3.495717 2.754499 -0.599060 21 1 0 0.118333 -2.511894 0.204340 22 1 0 4.903828 -0.662639 0.771151 23 1 0 3.510593 -1.632459 1.304391 24 1 0 3.514559 0.096431 -1.208254 25 1 0 3.192059 0.929386 1.621493 26 1 0 0.898033 0.751899 1.569069 27 1 0 0.757461 0.700329 -1.433026 28 1 0 -5.911259 -0.901927 0.400225 29 1 0 -4.762392 -2.220307 0.655031 30 1 0 4.902626 -2.887826 -0.094381 31 1 0 4.325356 2.163567 0.055136 32 1 0 -0.093282 2.428013 0.066553 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8197841 0.2166136 0.1771814 311 basis functions, 584 primitive gaussians, 311 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1498.0212151551 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -963.505396643 A.U. after 15 cycles Convg = 0.3804D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008088477 RMS 0.002180549 Step number 5 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.44D+00 RLast= 7.77D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00244 0.00256 0.00517 0.00956 0.01321 Eigenvalues --- 0.01381 0.01449 0.01840 0.02102 0.02181 Eigenvalues --- 0.02226 0.02232 0.02307 0.02365 0.02374 Eigenvalues --- 0.02385 0.02639 0.02876 0.02898 0.03044 Eigenvalues --- 0.03820 0.04294 0.05106 0.05209 0.05249 Eigenvalues --- 0.05571 0.05622 0.05859 0.06004 0.06123 Eigenvalues --- 0.06387 0.07761 0.08222 0.10137 0.11019 Eigenvalues --- 0.13583 0.13682 0.15872 0.15956 0.15999 Eigenvalues --- 0.16000 0.16000 0.16006 0.16057 0.16316 Eigenvalues --- 0.17131 0.19383 0.19708 0.22024 0.23611 Eigenvalues --- 0.24074 0.24226 0.24982 0.25001 0.25244 Eigenvalues --- 0.25884 0.27016 0.27703 0.28030 0.30049 Eigenvalues --- 0.33900 0.34089 0.34295 0.34379 0.34614 Eigenvalues --- 0.34679 0.38032 0.38681 0.39869 0.40037 Eigenvalues --- 0.41186 0.41375 0.42066 0.43256 0.44129 Eigenvalues --- 0.45874 0.49520 0.50485 0.51027 0.51244 Eigenvalues --- 0.51294 0.51597 0.52589 0.53128 0.53599 Eigenvalues --- 0.55979 0.57968 0.61193 0.64184 0.71069 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.715 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.89822 0.10178 Cosine: 0.997 > 0.970 Length: 1.003 GDIIS step was calculated using 2 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.16788472 RMS(Int)= 0.00590892 Iteration 2 RMS(Cart)= 0.01172111 RMS(Int)= 0.00022471 Iteration 3 RMS(Cart)= 0.00004868 RMS(Int)= 0.00022405 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022405 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52866 0.00122 0.00059 -0.00229 -0.00168 2.52697 R2 2.53022 0.00175 -0.00043 0.00243 0.00200 2.53223 R3 2.07851 -0.00738 -0.00180 0.00038 -0.00142 2.07709 R4 2.46887 0.00592 0.00063 0.00412 0.00476 2.47363 R5 2.62782 -0.00486 -0.00071 -0.00159 -0.00229 2.62553 R6 2.05715 -0.00603 -0.00121 -0.00045 -0.00166 2.05549 R7 2.85758 0.00292 0.00038 0.00252 0.00290 2.86047 R8 2.66750 0.00162 0.00109 -0.00125 -0.00016 2.66734 R9 2.09180 -0.00115 -0.00032 -0.00005 -0.00037 2.09143 R10 2.08663 -0.00109 -0.00042 0.00038 -0.00005 2.08659 R11 2.66804 -0.00023 0.00002 -0.00022 -0.00020 2.66784 R12 2.63640 0.00015 0.00049 -0.00196 -0.00149 2.63491 R13 2.62908 -0.00563 -0.00127 0.00099 -0.00028 2.62880 R14 2.56683 -0.00663 -0.00067 -0.00236 -0.00304 2.56379 R15 2.54797 0.00169 -0.00051 0.00306 0.00256 2.55053 R16 2.53874 0.00249 -0.00062 0.00451 0.00388 2.54262 R17 2.62151 -0.00761 -0.00085 -0.00562 -0.00648 2.61503 R18 2.95505 -0.00080 -0.00095 0.00491 0.00375 2.95880 R19 2.71093 0.00003 -0.00003 0.00396 0.00409 2.71502 R20 2.07909 -0.00056 -0.00003 -0.00075 -0.00079 2.07830 R21 2.94516 0.00073 -0.00119 0.00332 0.00184 2.94699 R22 2.66177 0.00159 0.00114 -0.00206 -0.00092 2.66085 R23 2.08183 -0.00075 -0.00018 -0.00031 -0.00049 2.08134 R24 2.92319 0.00057 -0.00015 -0.00099 -0.00113 2.92206 R25 2.63733 0.00076 0.00162 -0.00699 -0.00537 2.63196 R26 2.08556 -0.00039 -0.00035 0.00132 0.00098 2.08654 R27 2.75073 0.00046 -0.00118 0.00694 0.00575 2.75649 R28 2.65443 -0.00084 0.00177 -0.01145 -0.00929 2.64514 R29 2.07902 0.00074 -0.00024 0.00303 0.00279 2.08182 R30 1.92246 -0.00802 -0.00137 0.00056 -0.00081 1.92165 R31 1.92168 -0.00809 -0.00138 0.00068 -0.00070 1.92098 R32 1.82822 0.00142 0.00019 0.00040 0.00059 1.82881 R33 1.83059 0.00111 0.00017 -0.00000 0.00017 1.83075 R34 1.83927 0.00618 -0.00035 0.01135 0.01100 1.85028 A1 2.26847 -0.00714 -0.00122 -0.00612 -0.00736 2.26111 A2 1.99972 0.00411 0.00063 0.00553 0.00615 2.00587 A3 2.01490 0.00304 0.00061 0.00069 0.00129 2.01619 A4 1.98903 -0.00159 -0.00036 -0.00152 -0.00188 1.98715 A5 2.21152 -0.00125 -0.00172 0.00205 0.00031 2.21184 A6 2.08159 0.00285 0.00199 -0.00006 0.00193 2.08351 A7 1.89376 0.00207 0.00022 0.00201 0.00224 1.89599 A8 1.87797 0.00076 0.00116 -0.00240 -0.00124 1.87673 A9 1.89008 0.00032 0.00012 0.00080 0.00092 1.89100 A10 1.95907 -0.00159 -0.00079 -0.00056 -0.00135 1.95772 A11 1.96943 -0.00174 -0.00135 0.00065 -0.00070 1.96872 A12 1.87038 0.00031 0.00076 -0.00063 0.00014 1.87052 A13 2.00626 0.00265 0.00085 0.00100 0.00184 2.00810 A14 2.32910 -0.00017 -0.00058 0.00179 0.00124 2.33034 A15 1.94744 -0.00247 -0.00023 -0.00294 -0.00318 1.94427 A16 2.12936 0.00097 0.00005 0.00272 0.00277 2.13213 A17 2.08203 -0.00065 -0.00040 -0.00042 -0.00083 2.08120 A18 2.07173 -0.00032 0.00036 -0.00228 -0.00192 2.06981 A19 2.23784 -0.00545 -0.00146 -0.00259 -0.00405 2.23379 A20 1.82927 0.00340 0.00007 0.00413 0.00422 1.83349 A21 2.21266 0.00212 0.00166 -0.00138 0.00033 2.21299 A22 1.99385 0.00066 0.00034 0.00012 0.00085 1.99470 A23 1.90462 0.00062 0.00080 -0.00249 -0.00131 1.90331 A24 1.91611 -0.00097 -0.00102 0.00136 0.00019 1.91630 A25 1.87536 -0.00120 -0.00087 0.00410 0.00248 1.87784 A26 1.86457 0.00099 0.00110 -0.00058 0.00054 1.86512 A27 1.90744 -0.00013 -0.00038 -0.00258 -0.00289 1.90455 A28 1.80185 0.00146 0.00023 -0.00128 -0.00236 1.79949 A29 1.96412 -0.00169 -0.00036 0.00174 0.00160 1.96572 A30 1.92534 0.00047 0.00059 -0.00419 -0.00312 1.92222 A31 1.91259 0.00114 0.00068 0.00580 0.00701 1.91960 A32 1.90998 -0.00061 0.00045 -0.00533 -0.00462 1.90536 A33 1.94438 -0.00061 -0.00143 0.00281 0.00113 1.94551 A34 1.79393 -0.00127 0.00053 -0.01737 -0.01807 1.77586 A35 1.94629 0.00236 -0.00018 0.02157 0.02182 1.96811 A36 1.89576 -0.00015 0.00043 -0.01402 -0.01330 1.88246 A37 1.98237 -0.00033 0.00030 0.00625 0.00721 1.98958 A38 1.85907 0.00156 0.00110 0.00505 0.00605 1.86512 A39 1.97512 -0.00210 -0.00191 -0.00398 -0.00608 1.96905 A40 1.98721 -0.00180 0.00132 -0.00782 -0.00621 1.98101 A41 1.85512 0.00028 -0.00187 0.00292 0.00049 1.85561 A42 1.88220 0.00096 0.00107 0.00303 0.00418 1.88638 A43 1.87194 0.00189 0.00066 0.00898 0.00984 1.88178 A44 1.87131 0.00069 0.00067 0.00427 0.00488 1.87619 A45 1.99963 -0.00219 -0.00191 -0.01225 -0.01400 1.98563 A46 2.07883 0.00042 0.00017 0.00063 0.00081 2.07964 A47 2.09854 0.00003 0.00023 -0.00077 -0.00055 2.09800 A48 2.10524 -0.00046 -0.00037 -0.00012 -0.00050 2.10475 A49 2.05571 0.00338 0.00062 0.00379 0.00441 2.06013 A50 1.91395 0.00726 0.00175 0.00506 0.00677 1.92071 A51 1.81165 0.00034 0.00025 0.00021 0.00046 1.81211 A52 1.84733 0.00032 0.00022 0.00016 0.00037 1.84770 A53 2.25001 0.00354 -0.00183 0.02061 0.01879 2.26880 A54 2.18503 -0.00386 0.00167 -0.02100 -0.01931 2.16571 A55 1.90111 -0.00168 -0.00098 -0.00007 -0.00106 1.90005 A56 1.88701 -0.00126 -0.00101 0.00063 -0.00038 1.88663 A57 1.89279 -0.00339 -0.00088 -0.01165 -0.01252 1.88027 A58 1.87252 0.00112 -0.00081 -0.00276 -0.00430 1.86821 D1 0.01878 0.00001 -0.00057 0.00439 0.00379 0.02257 D2 -3.10678 -0.00035 -0.00210 -0.00351 -0.00563 -3.11240 D3 0.02576 -0.00038 -0.00130 -0.01122 -0.01251 0.01325 D4 -3.13198 -0.00002 0.00023 -0.00322 -0.00301 -3.13499 D5 -0.00580 -0.00043 -0.00222 -0.00096 -0.00317 -0.00897 D6 -3.09749 -0.00060 -0.00052 -0.01223 -0.01273 -3.11021 D7 0.00992 0.00054 0.00261 -0.00165 0.00097 0.01089 D8 3.10940 0.00041 0.00494 -0.00837 -0.00346 3.10595 D9 3.10566 0.00058 0.00091 0.00878 0.00971 3.11537 D10 -0.07805 0.00045 0.00323 0.00206 0.00529 -0.07276 D11 -2.96586 -0.00085 -0.00551 -0.00046 -0.00617 -2.97203 D12 1.21804 -0.00020 -0.00520 -0.00399 -0.00897 1.20907 D13 -0.87210 0.00017 -0.00461 -0.00014 -0.00476 -0.87686 D14 -0.84234 -0.00112 -0.00565 -0.00138 -0.00724 -0.84958 D15 -2.94163 -0.00046 -0.00534 -0.00492 -0.01003 -2.95166 D16 1.25142 -0.00009 -0.00474 -0.00107 -0.00582 1.24560 D17 1.17402 -0.00019 -0.00408 -0.00296 -0.00725 1.16677 D18 -0.92527 0.00046 -0.00377 -0.00650 -0.01004 -0.93531 D19 -3.01541 0.00083 -0.00317 -0.00264 -0.00583 -3.02124 D20 -3.07139 0.00031 -0.00280 0.02148 0.01868 -3.05271 D21 1.13876 -0.00102 -0.00390 0.02349 0.01958 1.15834 D22 -0.97686 0.00103 -0.00335 0.02426 0.02092 -0.95594 D23 -3.13993 -0.00022 -0.00039 -0.00007 -0.00045 -3.14038 D24 -0.01097 -0.00007 -0.00007 0.00199 0.00195 -0.00902 D25 -0.03135 -0.00015 0.00186 -0.00653 -0.00465 -0.03599 D26 3.09761 0.00000 0.00218 -0.00447 -0.00224 3.09537 D27 0.06543 -0.00087 -0.00226 -0.01124 -0.01351 0.05192 D28 3.12220 0.00023 0.00228 -0.00926 -0.00696 3.11524 D29 -3.05039 -0.00095 -0.00402 -0.00627 -0.01031 -3.06070 D30 0.00637 0.00016 0.00052 -0.00429 -0.00376 0.00262 D31 -3.10997 0.00003 -0.00120 0.00955 0.00830 -3.10167 D32 -0.00056 0.00017 0.00100 0.00330 0.00428 0.00373 D33 -3.08843 -0.00064 -0.00694 0.02344 0.01651 -3.07192 D34 0.01720 -0.00070 -0.00563 0.01524 0.00962 0.02682 D35 0.06572 -0.00079 -0.00725 0.02138 0.01412 0.07984 D36 -3.11183 -0.00085 -0.00594 0.01318 0.00722 -3.10461 D37 -0.02528 0.00020 0.00127 0.00081 0.00207 -0.02321 D38 3.10410 0.00036 0.00158 0.00283 0.00442 3.10852 D39 -0.06991 0.00092 0.00280 0.01469 0.01753 -0.05238 D40 -3.10906 -0.00034 -0.00262 0.01208 0.00953 -3.09953 D41 -0.00924 -0.00041 -0.00176 0.00344 0.00168 -0.00756 D42 -3.11074 -0.00052 -0.00392 0.00857 0.00464 -3.10610 D43 3.04915 0.00018 0.00260 0.00529 0.00784 3.05700 D44 -0.05235 0.00008 0.00043 0.01043 0.01080 -0.04155 D45 -2.24813 0.00009 -0.00469 0.08590 0.08126 -2.16687 D46 1.97450 -0.00131 -0.00546 0.07893 0.07355 2.04806 D47 -0.20882 0.00038 -0.00378 0.07716 0.07328 -0.13554 D48 -0.13258 0.00044 -0.00408 0.08576 0.08192 -0.05066 D49 -2.19314 -0.00097 -0.00485 0.07879 0.07422 -2.11892 D50 1.90673 0.00073 -0.00316 0.07702 0.07394 1.98067 D51 1.91267 0.00019 -0.00441 0.08452 0.08009 1.99276 D52 -0.14789 -0.00122 -0.00517 0.07755 0.07239 -0.07550 D53 -2.33121 0.00047 -0.00349 0.07578 0.07211 -2.25910 D54 2.66520 -0.00007 0.00548 -0.04789 -0.04248 2.62272 D55 0.49456 -0.00050 0.00512 -0.04910 -0.04429 0.45027 D56 -1.52250 -0.00095 0.00449 -0.04929 -0.04477 -1.56727 D57 -0.23459 0.00019 0.00139 -0.08562 -0.08393 -0.31852 D58 -2.36445 0.00014 0.00080 -0.09362 -0.09260 -2.45705 D59 1.73041 0.00130 0.00305 -0.09334 -0.09017 1.64024 D60 1.86163 -0.00043 0.00143 -0.08153 -0.08000 1.78163 D61 -0.26822 -0.00048 0.00084 -0.08952 -0.08867 -0.35689 D62 -2.45655 0.00068 0.00308 -0.08925 -0.08624 -2.54279 D63 -2.28473 -0.00084 0.00038 -0.07774 -0.07708 -2.36181 D64 1.86861 -0.00090 -0.00021 -0.08573 -0.08575 1.78285 D65 -0.31972 0.00027 0.00204 -0.08546 -0.08333 -0.40305 D66 -1.22282 0.00062 0.00768 -0.05498 -0.04787 -1.27070 D67 3.06626 -0.00090 0.00718 -0.05798 -0.05024 3.01602 D68 0.95006 -0.00051 0.00710 -0.05703 -0.04991 0.90015 D69 2.60219 0.00082 0.00140 0.07535 0.07669 2.67887 D70 0.54532 -0.00067 0.00109 0.06679 0.06778 0.61311 D71 -1.60682 0.00123 0.00383 0.07799 0.08183 -1.52499 D72 -1.57576 0.00268 0.00168 0.09355 0.09518 -1.48058 D73 2.65057 0.00119 0.00137 0.08500 0.08627 2.73684 D74 0.49842 0.00310 0.00412 0.09619 0.10032 0.59874 D75 0.61028 0.00093 0.00025 0.09640 0.09681 0.70709 D76 -1.44658 -0.00056 -0.00006 0.08785 0.08790 -1.35868 D77 2.68446 0.00135 0.00269 0.09904 0.10195 2.78641 D78 2.78533 0.00077 0.01646 -0.02460 -0.00852 2.77681 D79 0.76827 0.00100 0.01571 -0.02111 -0.00510 0.76318 D80 -1.35429 0.00080 0.01550 -0.02958 -0.01402 -1.36831 D81 -1.89056 -0.00127 0.02669 -0.22003 -0.19313 -2.08369 D82 1.20145 -0.00127 0.02940 -0.22720 -0.19761 1.00384 D83 0.15659 -0.00072 0.02557 -0.21502 -0.18968 -0.03308 D84 -3.03458 -0.00072 0.02828 -0.22219 -0.19416 3.05445 D85 2.31225 -0.00185 0.02406 -0.22201 -0.19790 2.11435 D86 -0.87892 -0.00185 0.02677 -0.22918 -0.20238 -1.08130 D87 -0.65731 0.00016 -0.00371 -0.01352 -0.01696 -0.67428 D88 -2.78911 0.00111 -0.00457 -0.01076 -0.01525 -2.80435 D89 1.41940 0.00027 -0.00471 -0.01493 -0.01960 1.39980 Item Value Threshold Converged? Maximum Force 0.008088 0.002500 NO RMS Force 0.002181 0.001667 NO Maximum Displacement 0.815351 0.010000 NO RMS Displacement 0.170192 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.351476 0.000000 3 C 7.705781 4.848481 0.000000 4 C 2.668562 2.125778 6.621022 0.000000 5 C 2.303575 3.524945 7.956093 1.411762 0.000000 6 C 2.200483 2.212810 5.832893 1.394334 2.367384 7 C 6.508904 4.180623 1.513697 5.723108 7.015025 8 C 5.936729 4.669993 2.586986 5.734168 6.851988 9 C 4.404319 3.665470 3.608984 4.324125 5.350758 10 C 4.321512 2.581294 3.555863 3.618666 4.843936 11 N 3.539264 4.301780 8.953201 2.423394 1.356701 12 N 1.337217 4.440089 8.423574 2.382530 1.349684 13 N 1.339996 3.524073 6.424589 2.462497 2.829426 14 N 4.034596 1.308987 6.112023 1.391101 2.575437 15 N 3.540669 1.389372 4.562793 2.204818 3.516845 16 O 8.488864 5.146912 1.411494 7.121908 8.515907 17 O 6.364953 5.742917 3.562797 6.609012 7.626924 18 O 3.854052 4.542674 4.872321 4.622516 5.363782 19 O 5.630587 2.793108 2.403176 4.463422 5.815049 20 H 1.099147 5.397347 8.387275 3.767138 3.273404 21 H 5.412658 1.087720 4.284175 3.192421 4.573139 22 H 8.357421 5.855789 1.106737 7.515112 8.804880 23 H 7.486107 4.506333 1.104174 6.251462 7.558298 24 H 6.972915 4.829391 2.151375 6.330534 7.606177 25 H 6.501393 5.189681 2.595700 6.260190 7.344972 26 H 4.431437 3.485624 3.746707 4.103945 5.100054 27 H 4.323778 3.254440 4.190403 4.008279 5.114843 28 H 3.846899 5.294988 9.897122 3.333655 2.054003 29 H 4.362499 4.119814 8.860997 2.638845 2.064392 30 H 9.249953 5.741364 1.952494 7.763119 9.156812 31 H 7.327738 6.466031 3.495001 7.483003 8.542389 32 H 2.901429 4.207554 5.493622 3.915153 4.527339 6 7 8 9 10 6 C 0.000000 7 C 4.740596 0.000000 8 C 4.573245 1.565728 0.000000 9 C 3.115462 2.447564 1.559482 0.000000 10 C 2.511014 2.280828 2.409368 1.546288 0.000000 11 N 3.638488 8.130320 8.065868 6.594885 6.031892 12 N 2.663014 7.340052 6.926871 5.375375 5.116725 13 N 1.345495 5.185338 4.654760 3.142982 3.010409 14 N 2.301019 5.454236 5.794732 4.607143 3.676162 15 N 1.383814 3.543385 3.708960 2.513511 1.458670 16 O 6.468327 2.376729 3.793919 4.695798 4.231207 17 O 5.315402 2.475993 1.408061 2.432199 3.229583 18 O 3.284984 3.609481 2.460220 1.392771 2.466244 19 O 3.636111 1.436729 2.423939 2.359365 1.399747 20 H 3.203683 7.132738 6.382185 4.908169 5.038719 21 H 3.238605 3.879211 4.688275 4.012901 2.866430 22 H 6.633426 2.127269 2.714194 4.043061 4.310471 23 H 5.605166 2.136034 2.869759 3.579112 3.643975 24 H 5.283924 1.099792 2.158726 3.119964 2.780783 25 H 5.198322 2.202691 1.101398 2.184731 3.257860 26 H 3.125063 2.954402 2.169594 1.104148 2.144929 27 H 2.804743 2.749791 2.854265 2.159178 1.101650 28 H 4.420910 9.031255 8.876435 7.367558 6.887201 29 H 4.005925 8.168918 8.267952 6.877311 6.196998 30 H 7.204394 3.223067 4.519812 5.446514 5.067467 31 H 6.222167 2.737192 1.941293 3.271133 4.017859 32 H 2.572248 4.188918 3.272248 1.931100 2.518451 11 12 13 14 15 11 N 0.000000 12 N 2.326989 0.000000 13 N 4.184955 2.421935 0.000000 14 N 3.095249 3.735355 3.604589 0.000000 15 N 4.627981 4.027019 2.440430 2.261603 0.000000 16 O 9.425599 9.114230 7.211614 6.418242 5.106558 17 O 8.915200 7.506606 5.111696 6.837412 4.620521 18 O 6.688899 5.039147 2.717946 5.266560 3.218903 19 O 6.864124 6.295357 4.354932 4.085738 2.310099 20 H 4.383608 2.057970 2.067069 5.132540 4.472600 21 H 5.237983 5.526353 4.501737 2.144655 2.143866 22 H 9.849423 9.168043 7.070166 7.104293 5.441384 23 H 8.476049 8.097119 6.281536 5.679457 4.385027 24 H 8.753640 7.869066 5.634046 6.106754 4.127695 25 H 8.504567 7.440488 5.294956 6.266602 4.371129 26 H 6.247234 5.233267 3.320855 4.306997 2.598256 27 H 6.350627 5.229629 3.026549 4.237563 2.075493 28 H 1.016896 2.516931 4.739996 4.107641 5.524076 29 H 1.016537 3.252298 4.801268 2.819817 4.744356 30 H 9.996419 9.818149 7.998826 6.962707 5.843195 31 H 9.813002 8.458613 6.071519 7.616524 5.435963 32 H 5.872024 4.117374 1.783499 4.743873 2.863042 16 17 18 19 20 16 O 0.000000 17 O 4.606512 0.000000 18 O 5.956354 2.621121 0.000000 19 O 2.875795 3.446739 3.584110 0.000000 20 H 9.244867 6.618341 4.070037 6.404916 0.000000 21 H 4.363338 5.830003 5.099196 2.515333 6.439861 22 H 2.096693 3.421010 5.161025 3.337176 8.942682 23 H 2.102238 4.097577 4.922947 2.585146 8.216488 24 H 2.559590 2.440650 4.020797 2.075814 7.534749 25 H 3.977788 2.081090 3.057117 3.119904 6.930336 26 H 4.902835 3.288478 2.086076 2.725908 5.012075 27 H 4.724457 3.205817 2.557194 2.101407 4.923475 28 H 10.406072 9.660051 7.319738 7.796009 4.494785 29 H 9.224935 9.219909 7.161337 6.843866 5.286239 30 H 0.967764 5.378329 6.744772 3.701706 10.030031 31 H 4.493188 0.968794 3.557907 3.965672 7.576671 32 H 6.473849 3.500856 0.979123 3.840419 3.148608 21 22 23 24 25 21 H 0.000000 22 H 5.356788 0.000000 23 H 3.950582 1.779238 0.000000 24 H 4.519341 2.532369 3.051562 0.000000 25 H 5.155050 2.458834 2.615064 2.947048 0.000000 26 H 3.846895 4.211784 3.383430 3.853541 2.298184 27 H 3.587859 4.861028 4.499597 2.828306 3.874534 28 H 6.247863 10.766984 9.422329 9.637287 9.310860 29 H 4.917508 9.809931 8.338020 8.820347 8.676597 30 H 4.879687 2.392677 2.330594 3.483072 4.512631 31 H 6.429504 3.076587 4.149609 2.562971 2.277347 32 H 4.932835 5.917922 5.487078 4.589139 3.913434 26 27 28 29 30 26 H 0.000000 27 H 3.027515 0.000000 28 H 7.031381 7.141948 0.000000 29 H 6.473619 6.600973 1.766243 0.000000 30 H 5.516722 5.639693 10.989585 9.729488 0.000000 31 H 4.007753 4.027168 10.578867 10.077689 5.181267 32 H 2.452480 2.505358 6.457333 6.413156 7.282211 31 32 31 H 0.000000 32 H 4.459983 0.000000 Framework group C1[X(C10H13N5O4)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.101341 1.752215 -0.163389 2 6 0 -0.727649 -1.894538 -0.117289 3 6 0 4.005295 -1.126801 0.602148 4 6 0 -2.582035 -0.860810 -0.009623 5 6 0 -3.902823 -0.385766 0.141777 6 6 0 -1.626256 0.122368 -0.262634 7 6 0 3.101657 -0.219317 -0.204814 8 6 0 2.767426 1.142152 0.492464 9 6 0 1.208206 1.152272 0.519175 10 6 0 0.868065 0.087852 -0.549619 11 7 0 -4.945007 -1.217237 0.393068 12 7 0 -4.142065 0.939094 0.046085 13 7 0 -1.804633 1.454606 -0.323281 14 7 0 -2.002096 -2.122364 0.075910 15 7 0 -0.423079 -0.557057 -0.338053 16 8 0 4.409002 -2.204152 -0.215563 17 8 0 3.243564 2.252470 -0.230808 18 8 0 0.672844 2.410742 0.255633 19 8 0 1.859060 -0.896069 -0.454114 20 1 0 -3.350168 2.822051 -0.204145 21 1 0 0.067517 -2.635849 -0.153386 22 1 0 4.864048 -0.520265 0.947871 23 1 0 3.454909 -1.454964 1.501360 24 1 0 3.579008 0.022995 -1.165523 25 1 0 3.146853 1.141770 1.526442 26 1 0 0.883594 0.744095 1.492397 27 1 0 0.831822 0.587775 -1.530637 28 1 0 -5.886049 -0.833944 0.433122 29 1 0 -4.787977 -2.215650 0.501975 30 1 0 4.920489 -2.828099 0.318888 31 1 0 4.207035 2.283760 -0.134336 32 1 0 -0.251961 2.285335 -0.040494 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8197926 0.2214397 0.1792298 311 basis functions, 584 primitive gaussians, 311 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1503.8965124911 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -963.506038818 A.U. after 13 cycles Convg = 0.6932D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.021053136 RMS 0.003678516 Step number 6 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.92D-01 RLast= 6.64D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00248 0.00264 0.00709 0.00947 0.01312 Eigenvalues --- 0.01357 0.01390 0.01885 0.02103 0.02181 Eigenvalues --- 0.02226 0.02232 0.02263 0.02344 0.02379 Eigenvalues --- 0.02413 0.02620 0.02811 0.02898 0.03045 Eigenvalues --- 0.03783 0.04279 0.05028 0.05229 0.05290 Eigenvalues --- 0.05441 0.05691 0.05875 0.06017 0.06107 Eigenvalues --- 0.06405 0.07726 0.08188 0.10578 0.10984 Eigenvalues --- 0.13692 0.14367 0.15487 0.15961 0.15999 Eigenvalues --- 0.16000 0.16000 0.16006 0.16051 0.16516 Eigenvalues --- 0.17574 0.19290 0.20065 0.22019 0.23293 Eigenvalues --- 0.23710 0.24245 0.24981 0.25003 0.25609 Eigenvalues --- 0.26037 0.27437 0.27833 0.28365 0.33894 Eigenvalues --- 0.34077 0.34261 0.34355 0.34545 0.34614 Eigenvalues --- 0.37450 0.38178 0.38775 0.39878 0.40397 Eigenvalues --- 0.41341 0.41826 0.43171 0.43785 0.44128 Eigenvalues --- 0.46338 0.49790 0.50575 0.51011 0.51235 Eigenvalues --- 0.51294 0.51529 0.53022 0.53196 0.54881 Eigenvalues --- 0.55782 0.61155 0.62127 0.64074 0.64334 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.931 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.06834880 RMS(Int)= 0.00143705 Iteration 2 RMS(Cart)= 0.00208930 RMS(Int)= 0.00023957 Iteration 3 RMS(Cart)= 0.00000138 RMS(Int)= 0.00023956 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023956 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52697 -0.00104 0.00000 0.00261 0.00258 2.52956 R2 2.53223 0.00071 0.00000 0.00101 0.00103 2.53325 R3 2.07709 -0.00722 0.00000 -0.02257 -0.02257 2.05452 R4 2.47363 0.00152 0.00000 0.01338 0.01330 2.48692 R5 2.62553 -0.00373 0.00000 -0.01120 -0.01119 2.61434 R6 2.05549 -0.00522 0.00000 -0.01668 -0.01668 2.03882 R7 2.86047 0.00221 0.00000 0.00997 0.00997 2.87044 R8 2.66734 0.00188 0.00000 0.00828 0.00828 2.67561 R9 2.09143 -0.00110 0.00000 -0.00487 -0.00487 2.08656 R10 2.08659 -0.00117 0.00000 -0.00392 -0.00392 2.08266 R11 2.66784 0.00004 0.00000 -0.00008 -0.00011 2.66774 R12 2.63491 0.00275 0.00000 0.00428 0.00435 2.63926 R13 2.62880 -0.00834 0.00000 -0.01669 -0.01675 2.61205 R14 2.56379 -0.00591 0.00000 -0.01385 -0.01385 2.54994 R15 2.55053 -0.00052 0.00000 -0.00035 -0.00040 2.55013 R16 2.54262 0.00080 0.00000 0.00111 0.00116 2.54378 R17 2.61503 0.00179 0.00000 -0.01430 -0.01421 2.60082 R18 2.95880 -0.00252 0.00000 -0.00999 -0.00995 2.94885 R19 2.71502 0.00034 0.00000 0.00015 0.00015 2.71517 R20 2.07830 -0.00043 0.00000 -0.00165 -0.00165 2.07666 R21 2.94699 -0.00138 0.00000 -0.00712 -0.00709 2.93991 R22 2.66085 0.00160 0.00000 0.00893 0.00893 2.66978 R23 2.08134 -0.00074 0.00000 -0.00287 -0.00287 2.07847 R24 2.92206 0.00756 0.00000 0.01100 0.01094 2.93300 R25 2.63196 -0.00106 0.00000 0.00491 0.00491 2.63687 R26 2.08654 0.00005 0.00000 -0.00138 -0.00138 2.08515 R27 2.75649 0.00841 0.00000 0.00669 0.00669 2.76318 R28 2.64514 0.00168 0.00000 0.00462 0.00460 2.64974 R29 2.08182 0.00027 0.00000 0.00170 0.00170 2.08352 R30 1.92165 -0.00759 0.00000 -0.01687 -0.01687 1.90478 R31 1.92098 -0.00765 0.00000 -0.01683 -0.01683 1.90415 R32 1.82881 0.00106 0.00000 0.00336 0.00336 1.83217 R33 1.83075 0.00076 0.00000 0.00238 0.00238 1.83314 R34 1.85028 0.00512 0.00000 0.01450 0.01450 1.86477 A1 2.26111 -0.00547 0.00000 -0.02940 -0.02946 2.23165 A2 2.00587 0.00317 0.00000 0.01973 0.01974 2.02561 A3 2.01619 0.00230 0.00000 0.00971 0.00973 2.02592 A4 1.98715 0.00274 0.00000 -0.00089 -0.00094 1.98621 A5 2.21184 -0.00329 0.00000 -0.01915 -0.01930 2.19254 A6 2.08351 0.00058 0.00000 0.02099 0.02085 2.10437 A7 1.89599 0.00133 0.00000 0.00644 0.00646 1.90245 A8 1.87673 0.00104 0.00000 0.00752 0.00751 1.88424 A9 1.89100 0.00037 0.00000 0.00763 0.00762 1.89862 A10 1.95772 -0.00136 0.00000 -0.01274 -0.01278 1.94495 A11 1.96872 -0.00151 0.00000 -0.01476 -0.01479 1.95393 A12 1.87052 0.00027 0.00000 0.00748 0.00733 1.87785 A13 2.00810 0.00483 0.00000 0.01754 0.01745 2.02555 A14 2.33034 -0.00387 0.00000 -0.00980 -0.00985 2.32048 A15 1.94427 -0.00095 0.00000 -0.00746 -0.00736 1.93690 A16 2.13213 0.00009 0.00000 0.00503 0.00508 2.13721 A17 2.08120 0.00040 0.00000 -0.00401 -0.00414 2.07706 A18 2.06981 -0.00048 0.00000 -0.00094 -0.00089 2.06892 A19 2.23379 -0.01130 0.00000 -0.03457 -0.03508 2.19871 A20 1.83349 0.00155 0.00000 0.00964 0.00949 1.84298 A21 2.21299 0.00992 0.00000 0.02858 0.02810 2.24109 A22 1.99470 0.00024 0.00000 0.00282 0.00281 1.99751 A23 1.90331 0.00061 0.00000 0.00014 0.00016 1.90347 A24 1.91630 -0.00096 0.00000 -0.00663 -0.00670 1.90959 A25 1.87784 -0.00076 0.00000 -0.00656 -0.00657 1.87127 A26 1.86512 0.00122 0.00000 0.01603 0.01605 1.88117 A27 1.90455 -0.00038 0.00000 -0.00607 -0.00607 1.89849 A28 1.79949 0.00226 0.00000 0.00958 0.00957 1.80905 A29 1.96572 -0.00026 0.00000 -0.00663 -0.00676 1.95895 A30 1.92222 -0.00106 0.00000 0.00497 0.00493 1.92716 A31 1.91960 -0.00029 0.00000 0.01140 0.01144 1.93104 A32 1.90536 -0.00034 0.00000 -0.00137 -0.00140 1.90397 A33 1.94551 -0.00015 0.00000 -0.01569 -0.01568 1.92982 A34 1.77586 0.00017 0.00000 -0.00479 -0.00490 1.77096 A35 1.96811 -0.00404 0.00000 -0.00107 -0.00122 1.96689 A36 1.88246 -0.00128 0.00000 -0.01366 -0.01369 1.86877 A37 1.98958 0.00567 0.00000 0.02775 0.02779 2.01737 A38 1.86512 -0.00046 0.00000 0.01404 0.01404 1.87917 A39 1.96905 -0.00016 0.00000 -0.02139 -0.02174 1.94731 A40 1.98101 0.01349 0.00000 0.03262 0.03223 2.01324 A41 1.85561 -0.00362 0.00000 -0.00963 -0.00950 1.84611 A42 1.88638 -0.00040 0.00000 0.01810 0.01715 1.90353 A43 1.88178 -0.00682 0.00000 -0.01782 -0.01765 1.86413 A44 1.87619 -0.00099 0.00000 0.01807 0.01691 1.89310 A45 1.98563 -0.00119 0.00000 -0.04195 -0.04176 1.94386 A46 2.07964 0.00032 0.00000 0.00318 0.00318 2.08281 A47 2.09800 0.00011 0.00000 0.00112 0.00112 2.09911 A48 2.10475 -0.00043 0.00000 -0.00431 -0.00431 2.10044 A49 2.06013 0.00111 0.00000 0.01256 0.01238 2.07251 A50 1.92071 0.01051 0.00000 0.04005 0.04010 1.96081 A51 1.81211 0.00062 0.00000 0.00205 0.00202 1.81413 A52 1.84770 -0.00394 0.00000 -0.00318 -0.00316 1.84455 A53 2.26880 -0.01704 0.00000 -0.01798 -0.01830 2.25051 A54 2.16571 0.02105 0.00000 0.02269 0.02238 2.18809 A55 1.90005 -0.00167 0.00000 -0.01466 -0.01466 1.88539 A56 1.88663 -0.00098 0.00000 -0.01036 -0.01036 1.87627 A57 1.88027 0.00109 0.00000 -0.01571 -0.01571 1.86457 A58 1.86821 0.00295 0.00000 0.00709 0.00697 1.87518 D1 0.02257 -0.00074 0.00000 -0.00963 -0.00973 0.01284 D2 -3.11240 -0.00045 0.00000 -0.01696 -0.01728 -3.12969 D3 0.01325 -0.00007 0.00000 -0.01874 -0.01925 -0.00600 D4 -3.13499 -0.00036 0.00000 -0.01134 -0.01166 3.13653 D5 -0.00897 0.00097 0.00000 0.01228 0.01206 0.00309 D6 -3.11021 0.00017 0.00000 -0.01623 -0.01593 -3.12614 D7 0.01089 -0.00079 0.00000 -0.01376 -0.01357 -0.00267 D8 3.10595 0.00146 0.00000 0.02391 0.02366 3.12960 D9 3.11537 -0.00015 0.00000 0.01148 0.01187 3.12724 D10 -0.07276 0.00209 0.00000 0.04916 0.04910 -0.02366 D11 -2.97203 -0.00085 0.00000 -0.02009 -0.02009 -2.99212 D12 1.20907 -0.00048 0.00000 -0.01366 -0.01365 1.19542 D13 -0.87686 0.00019 0.00000 -0.00235 -0.00237 -0.87923 D14 -0.84958 -0.00111 0.00000 -0.02726 -0.02727 -0.87685 D15 -2.95166 -0.00073 0.00000 -0.02083 -0.02083 -2.97249 D16 1.24560 -0.00007 0.00000 -0.00952 -0.00956 1.23604 D17 1.16677 -0.00006 0.00000 -0.01073 -0.01071 1.15606 D18 -0.93531 0.00031 0.00000 -0.00430 -0.00426 -0.93958 D19 -3.02124 0.00098 0.00000 0.00701 0.00701 -3.01423 D20 -3.05271 0.00037 0.00000 0.00218 0.00218 -3.05053 D21 1.15834 -0.00095 0.00000 -0.00358 -0.00350 1.15485 D22 -0.95594 0.00079 0.00000 0.00680 0.00671 -0.94923 D23 -3.14038 0.00005 0.00000 -0.00225 -0.00204 3.14077 D24 -0.00902 0.00050 0.00000 0.00734 0.00761 -0.00141 D25 -0.03599 0.00058 0.00000 0.00856 0.00857 -0.02742 D26 3.09537 0.00103 0.00000 0.01815 0.01822 3.11359 D27 0.05192 -0.00214 0.00000 -0.04423 -0.04328 0.00864 D28 3.11524 0.00072 0.00000 0.00659 0.00633 3.12157 D29 -3.06070 -0.00246 0.00000 -0.05246 -0.05141 -3.11211 D30 0.00262 0.00041 0.00000 -0.00164 -0.00180 0.00082 D31 -3.10167 -0.00147 0.00000 -0.01726 -0.01669 -3.11836 D32 0.00373 -0.00086 0.00000 -0.00634 -0.00608 -0.00235 D33 -3.07192 -0.00070 0.00000 -0.02965 -0.02961 -3.10153 D34 0.02682 -0.00072 0.00000 -0.03018 -0.03014 -0.00332 D35 0.07984 -0.00115 0.00000 -0.03916 -0.03920 0.04064 D36 -3.10461 -0.00118 0.00000 -0.03969 -0.03973 3.13885 D37 -0.02321 0.00044 0.00000 0.01494 0.01507 -0.00814 D38 3.10852 0.00088 0.00000 0.02422 0.02438 3.13289 D39 -0.05238 0.00181 0.00000 0.04763 0.04716 -0.00521 D40 -3.09953 -0.00098 0.00000 -0.01196 -0.01204 -3.11157 D41 -0.00756 0.00020 0.00000 0.00852 0.00856 0.00100 D42 -3.10610 -0.00065 0.00000 -0.02502 -0.02561 -3.13171 D43 3.05700 0.00176 0.00000 0.05480 0.05599 3.11299 D44 -0.04155 0.00091 0.00000 0.02126 0.02183 -0.01972 D45 -2.16687 0.00006 0.00000 0.01660 0.01659 -2.15028 D46 2.04806 -0.00083 0.00000 0.00054 0.00057 2.04863 D47 -0.13554 0.00038 0.00000 0.02224 0.02229 -0.11325 D48 -0.05066 0.00045 0.00000 0.01388 0.01387 -0.03679 D49 -2.11892 -0.00044 0.00000 -0.00218 -0.00215 -2.12107 D50 1.98067 0.00077 0.00000 0.01952 0.01956 2.00023 D51 1.99276 0.00025 0.00000 0.01171 0.01166 2.00441 D52 -0.07550 -0.00064 0.00000 -0.00434 -0.00437 -0.07987 D53 -2.25910 0.00057 0.00000 0.01735 0.01735 -2.24175 D54 2.62272 0.00034 0.00000 -0.00569 -0.00567 2.61705 D55 0.45027 0.00015 0.00000 -0.00507 -0.00505 0.44522 D56 -1.56727 -0.00069 0.00000 -0.01730 -0.01730 -1.58456 D57 -0.31852 0.00029 0.00000 -0.01455 -0.01456 -0.33308 D58 -2.45705 -0.00454 0.00000 -0.04429 -0.04425 -2.50129 D59 1.64024 -0.00060 0.00000 -0.00591 -0.00593 1.63430 D60 1.78163 0.00110 0.00000 -0.01145 -0.01142 1.77021 D61 -0.35689 -0.00372 0.00000 -0.04119 -0.04111 -0.39800 D62 -2.54279 0.00021 0.00000 -0.00282 -0.00280 -2.54559 D63 -2.36181 0.00050 0.00000 -0.02452 -0.02451 -2.38632 D64 1.78285 -0.00433 0.00000 -0.05426 -0.05420 1.72865 D65 -0.40305 -0.00039 0.00000 -0.01588 -0.01589 -0.41894 D66 -1.27070 0.00130 0.00000 -0.00076 -0.00084 -1.27153 D67 3.01602 -0.00115 0.00000 -0.01577 -0.01578 3.00024 D68 0.90015 -0.00042 0.00000 -0.01138 -0.01129 0.88886 D69 2.67887 -0.00538 0.00000 -0.00237 -0.00259 2.67628 D70 0.61311 -0.00230 0.00000 0.00731 0.00726 0.62037 D71 -1.52499 0.00142 0.00000 0.05268 0.05288 -1.47211 D72 -1.48058 -0.00723 0.00000 0.00762 0.00736 -1.47322 D73 2.73684 -0.00414 0.00000 0.01729 0.01722 2.75405 D74 0.59874 -0.00043 0.00000 0.06267 0.06284 0.66158 D75 0.70709 -0.00389 0.00000 0.00973 0.00966 0.71675 D76 -1.35868 -0.00080 0.00000 0.01941 0.01952 -1.33916 D77 2.78641 0.00292 0.00000 0.06478 0.06514 2.85155 D78 2.77681 0.00378 0.00000 0.09242 0.09230 2.86911 D79 0.76318 0.00253 0.00000 0.08058 0.08043 0.84361 D80 -1.36831 -0.00113 0.00000 0.05708 0.05735 -1.31096 D81 -2.08369 0.00367 0.00000 -0.00906 -0.00884 -2.09253 D82 1.00384 0.00545 0.00000 0.03384 0.03422 1.03807 D83 -0.03308 0.00264 0.00000 -0.01351 -0.01365 -0.04673 D84 3.05445 0.00442 0.00000 0.02939 0.02941 3.08386 D85 2.11435 -0.00336 0.00000 -0.06373 -0.06406 2.05029 D86 -1.08130 -0.00158 0.00000 -0.02084 -0.02099 -1.10229 D87 -0.67428 0.00178 0.00000 -0.00241 -0.00243 -0.67670 D88 -2.80435 -0.00843 0.00000 -0.02588 -0.02560 -2.82996 D89 1.39980 -0.00180 0.00000 -0.01063 -0.01069 1.38911 Item Value Threshold Converged? Maximum Force 0.021053 0.002500 NO RMS Force 0.003679 0.001667 NO Maximum Displacement 0.395228 0.010000 NO RMS Displacement 0.067888 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.367352 0.000000 3 C 7.794909 4.814336 0.000000 4 C 2.678505 2.125809 6.625053 0.000000 5 C 2.313085 3.524199 7.976302 1.411705 0.000000 6 C 2.231867 2.199459 5.847870 1.396635 2.382340 7 C 6.599260 4.148640 1.518970 5.734330 7.044085 8 C 6.075057 4.663254 2.589283 5.786179 6.934069 9 C 4.550441 3.688817 3.608552 4.403311 5.456323 10 C 4.376666 2.568084 3.565459 3.631727 4.867779 11 N 3.538860 4.297294 8.953175 2.420350 1.349371 12 N 1.338584 4.439237 8.473743 2.379403 1.349470 13 N 1.340541 3.519347 6.511010 2.443659 2.813206 14 N 4.038281 1.316024 6.088146 1.382236 2.561791 15 N 3.566789 1.383450 4.564276 2.208682 3.524744 16 O 8.541778 5.077843 1.415874 7.082771 8.484831 17 O 6.524804 5.735249 3.564342 6.670015 7.724678 18 O 4.051563 4.592262 4.878039 4.739796 5.516676 19 O 5.674533 2.750738 2.407725 4.448874 5.809556 20 H 1.087204 5.399740 8.485564 3.765466 3.277486 21 H 5.425410 1.078895 4.236015 3.179365 4.556541 22 H 8.486070 5.834823 1.104162 7.545060 8.858800 23 H 7.582659 4.498275 1.102097 6.273996 7.595757 24 H 7.060831 4.778259 2.150452 6.327804 7.621997 25 H 6.663837 5.208784 2.600333 6.339130 7.457639 26 H 4.610978 3.548574 3.726059 4.228144 5.251478 27 H 4.409449 3.236913 4.168886 4.038793 5.162160 28 H 3.839493 5.282849 9.895153 3.323681 2.041948 29 H 4.358453 4.116933 8.846451 2.634458 2.051069 30 H 9.296358 5.674655 1.947883 7.719218 9.118687 31 H 7.487802 6.447142 3.485934 7.535114 8.632691 32 H 3.070962 4.265523 5.512280 4.023152 4.659344 6 7 8 9 10 6 C 0.000000 7 C 4.761169 0.000000 8 C 4.624390 1.560465 0.000000 9 C 3.189676 2.449745 1.555732 0.000000 10 C 2.522298 2.288701 2.406129 1.552077 0.000000 11 N 3.645053 8.140800 8.135738 6.690781 6.044496 12 N 2.680576 7.396243 7.037907 5.500106 5.150984 13 N 1.346110 5.274062 4.785493 3.285882 3.062065 14 N 2.289832 5.437388 5.814557 4.657912 3.675769 15 N 1.376297 3.546637 3.722795 2.547615 1.462213 16 O 6.455657 2.390090 3.803437 4.701118 4.243006 17 O 5.379022 2.469782 1.412786 2.442500 3.230958 18 O 3.399162 3.626397 2.458136 1.395371 2.495331 19 O 3.628722 1.436807 2.413848 2.357607 1.402182 20 H 3.219521 7.229184 6.531686 5.052741 5.085163 21 H 3.223316 3.837698 4.664638 4.018814 2.858990 22 H 6.673524 2.135586 2.736607 4.059183 4.328844 23 H 5.630286 2.144746 2.874185 3.579382 3.658924 24 H 5.300486 1.098919 2.165672 3.135622 2.792448 25 H 5.267244 2.200526 1.099880 2.179277 3.262307 26 H 3.232059 2.944203 2.155403 1.103416 2.160099 27 H 2.845246 2.723640 2.834194 2.177714 1.102551 28 H 4.424101 9.042036 8.949171 7.462908 6.897347 29 H 4.006180 8.163701 8.323021 6.962859 6.201533 30 H 7.185952 3.230495 4.519922 5.440385 5.074677 31 H 6.279590 2.724313 1.939410 3.273844 4.017765 32 H 2.687017 4.231146 3.281450 1.928276 2.573522 11 12 13 14 15 11 N 0.000000 12 N 2.319886 0.000000 13 N 4.161523 2.406587 0.000000 14 N 3.080414 3.721703 3.585731 0.000000 15 N 4.628778 4.036608 2.451120 2.261719 0.000000 16 O 9.364025 9.118067 7.268336 6.346881 5.091721 17 O 8.999309 7.640321 5.261170 6.859123 4.639038 18 O 6.832400 5.216553 2.915298 5.348237 3.276979 19 O 6.842313 6.307948 4.397438 4.053733 2.299968 20 H 4.381129 2.062146 2.064068 5.124282 4.484795 21 H 5.212380 5.514995 4.501890 2.133056 2.143887 22 H 9.883405 9.257942 7.192317 7.099249 5.457151 23 H 8.498605 8.158856 6.372170 5.681460 4.398715 24 H 8.744985 7.918502 5.722653 6.068541 4.125550 25 H 8.610434 7.580416 5.442922 6.315905 4.400328 26 H 6.393349 5.398005 3.486755 4.403544 2.659293 27 H 6.381784 5.294693 3.108909 4.239835 2.091652 28 H 1.007967 2.507142 4.712302 4.084673 5.519348 29 H 1.007631 3.238246 4.774295 2.808939 4.742545 30 H 9.927661 9.814302 8.049005 6.889850 5.825435 31 H 9.887800 8.589512 6.219475 7.626198 5.448464 32 H 5.991775 4.264652 1.978595 4.822807 2.930577 16 17 18 19 20 16 O 0.000000 17 O 4.619730 0.000000 18 O 5.979177 2.643149 0.000000 19 O 2.881318 3.438487 3.602784 0.000000 20 H 9.307796 6.798045 4.271007 6.446234 0.000000 21 H 4.282260 5.804779 5.129584 2.476341 6.441013 22 H 2.089648 3.437697 5.178904 3.343988 9.087146 23 H 2.094275 4.101762 4.919553 2.598157 8.318935 24 H 2.568406 2.446590 4.065149 2.070851 7.633230 25 H 3.987955 2.073080 3.029745 3.120626 7.105200 26 H 4.885783 3.289700 2.072871 2.723844 5.184929 27 H 4.704448 3.187668 2.631469 2.075734 5.002324 28 H 10.342377 9.752918 7.467335 7.771474 4.490374 29 H 9.142418 9.282572 7.290053 6.811472 5.277432 30 H 0.969543 5.383950 6.751320 3.706112 10.086662 31 H 4.500624 0.970055 3.572162 3.953296 7.761561 32 H 6.518193 3.551034 0.986796 3.883280 3.305653 21 22 23 24 25 21 H 0.000000 22 H 5.314929 0.000000 23 H 3.927950 1.780285 0.000000 24 H 4.458682 2.532047 3.053141 0.000000 25 H 5.152512 2.483737 2.626149 2.948932 0.000000 26 H 3.878710 4.206813 3.363850 3.854381 2.281376 27 H 3.567501 4.846143 4.489989 2.801660 3.861058 28 H 6.214739 10.802040 9.439467 9.632590 9.418270 29 H 4.891173 9.826057 8.353058 8.788557 8.771965 30 H 4.803018 2.373304 2.307636 3.489962 4.511019 31 H 6.390818 3.079874 4.139854 2.565429 2.255566 32 H 4.978597 5.946727 5.481360 4.674645 3.883452 26 27 28 29 30 26 H 0.000000 27 H 3.056210 0.000000 28 H 7.172554 7.177361 0.000000 29 H 6.614917 6.613855 1.748596 0.000000 30 H 5.484276 5.618794 10.916530 9.641957 0.000000 31 H 3.994366 4.006464 10.663615 10.128774 5.180120 32 H 2.408696 2.652488 6.576869 6.521594 7.304921 31 32 31 H 0.000000 32 H 4.503177 0.000000 Framework group C1[X(C10H13N5O4)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.182004 1.758610 -0.185066 2 6 0 -0.718296 -1.846544 -0.102806 3 6 0 4.000076 -1.173593 0.576852 4 6 0 -2.591827 -0.847444 0.000850 5 6 0 -3.926959 -0.408096 0.132405 6 6 0 -1.639026 0.146714 -0.232411 7 6 0 3.106128 -0.243399 -0.224939 8 6 0 2.826215 1.131274 0.458416 9 6 0 1.273862 1.190346 0.542152 10 6 0 0.867157 0.130863 -0.516634 11 7 0 -4.950042 -1.258313 0.358761 12 7 0 -4.195131 0.910441 0.029388 13 7 0 -1.881730 1.467076 -0.331163 14 7 0 -1.997840 -2.092935 0.081526 15 7 0 -0.429919 -0.507535 -0.297294 16 8 0 4.338592 -2.291218 -0.223785 17 8 0 3.325818 2.215536 -0.297057 18 8 0 0.771926 2.475329 0.332534 19 8 0 1.835451 -0.880068 -0.435761 20 1 0 -3.445899 2.811342 -0.249315 21 1 0 0.067688 -2.585405 -0.120956 22 1 0 4.898136 -0.606447 0.878525 23 1 0 3.469456 -1.470784 1.495948 24 1 0 3.568546 -0.044620 -1.201812 25 1 0 3.242160 1.145438 1.476515 26 1 0 0.987842 0.799821 1.533721 27 1 0 0.860401 0.602027 -1.513418 28 1 0 -5.889822 -0.897529 0.410211 29 1 0 -4.779753 -2.248297 0.437840 30 1 0 4.838561 -2.913806 0.326151 31 1 0 4.292179 2.209154 -0.212729 32 1 0 -0.193118 2.378944 0.150420 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8099337 0.2189001 0.1770145 311 basis functions, 584 primitive gaussians, 311 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1498.1164505214 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -963.508689777 A.U. after 12 cycles Convg = 0.9976D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005199778 RMS 0.001099355 Step number 7 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.68D-01 RLast= 3.01D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00247 0.00264 0.00704 0.00970 0.01315 Eigenvalues --- 0.01375 0.01414 0.01886 0.02104 0.02177 Eigenvalues --- 0.02228 0.02232 0.02315 0.02341 0.02377 Eigenvalues --- 0.02456 0.02600 0.02803 0.02898 0.03043 Eigenvalues --- 0.03802 0.04232 0.05005 0.05196 0.05206 Eigenvalues --- 0.05477 0.05646 0.05963 0.06015 0.06121 Eigenvalues --- 0.06368 0.07752 0.08588 0.10833 0.11106 Eigenvalues --- 0.13726 0.14426 0.15626 0.15993 0.16000 Eigenvalues --- 0.16000 0.16003 0.16011 0.16102 0.16500 Eigenvalues --- 0.17998 0.19313 0.20108 0.22048 0.23288 Eigenvalues --- 0.23984 0.24618 0.25005 0.25021 0.25876 Eigenvalues --- 0.26227 0.27631 0.27737 0.28987 0.33894 Eigenvalues --- 0.34076 0.34267 0.34351 0.34522 0.34614 Eigenvalues --- 0.36695 0.38533 0.38792 0.39874 0.40489 Eigenvalues --- 0.41340 0.41789 0.43245 0.43773 0.44155 Eigenvalues --- 0.46725 0.49909 0.50704 0.51058 0.51244 Eigenvalues --- 0.51295 0.51557 0.53014 0.53287 0.55087 Eigenvalues --- 0.55303 0.61151 0.61834 0.63751 0.64665 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.949 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.82444 0.17556 Cosine: 0.949 > 0.500 Length: 1.054 GDIIS step was calculated using 2 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.11674450 RMS(Int)= 0.00306042 Iteration 2 RMS(Cart)= 0.00575173 RMS(Int)= 0.00007955 Iteration 3 RMS(Cart)= 0.00001282 RMS(Int)= 0.00007937 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007937 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52956 0.00020 -0.00045 -0.00080 -0.00126 2.52830 R2 2.53325 -0.00197 -0.00018 -0.00188 -0.00206 2.53119 R3 2.05452 -0.00001 0.00396 -0.00669 -0.00273 2.05179 R4 2.48692 -0.00290 -0.00233 -0.00107 -0.00339 2.48353 R5 2.61434 0.00101 0.00196 -0.00205 -0.00009 2.61425 R6 2.03882 0.00054 0.00293 -0.00412 -0.00119 2.03763 R7 2.87044 -0.00118 -0.00175 0.00037 -0.00138 2.86906 R8 2.67561 0.00047 -0.00145 0.00255 0.00110 2.67671 R9 2.08656 0.00019 0.00085 -0.00098 -0.00012 2.08644 R10 2.08266 -0.00015 0.00069 -0.00149 -0.00080 2.08186 R11 2.66774 -0.00095 0.00002 -0.00172 -0.00169 2.66604 R12 2.63926 -0.00031 -0.00076 0.00124 0.00047 2.63973 R13 2.61205 0.00097 0.00294 -0.00415 -0.00119 2.61086 R14 2.54994 0.00148 0.00243 -0.00284 -0.00041 2.54953 R15 2.55013 -0.00155 0.00007 -0.00180 -0.00172 2.54841 R16 2.54378 -0.00232 -0.00020 -0.00164 -0.00185 2.54193 R17 2.60082 -0.00083 0.00249 -0.00335 -0.00088 2.59995 R18 2.94885 -0.00009 0.00175 -0.00513 -0.00348 2.94537 R19 2.71517 0.00068 -0.00003 0.00146 0.00140 2.71657 R20 2.07666 0.00001 0.00029 -0.00069 -0.00040 2.07626 R21 2.93991 -0.00126 0.00124 -0.00465 -0.00342 2.93649 R22 2.66978 0.00048 -0.00157 0.00236 0.00079 2.67057 R23 2.07847 0.00008 0.00050 -0.00078 -0.00027 2.07820 R24 2.93300 -0.00520 -0.00192 -0.00575 -0.00754 2.92546 R25 2.63687 -0.00023 -0.00086 -0.00280 -0.00366 2.63321 R26 2.08515 0.00023 0.00024 0.00089 0.00113 2.08628 R27 2.76318 -0.00231 -0.00118 0.00388 0.00270 2.76589 R28 2.64974 0.00300 -0.00081 0.00638 0.00559 2.65534 R29 2.08352 -0.00068 -0.00030 -0.00030 -0.00060 2.08292 R30 1.90478 0.00029 0.00296 -0.00465 -0.00169 1.90309 R31 1.90415 0.00036 0.00295 -0.00454 -0.00158 1.90257 R32 1.83217 -0.00060 -0.00059 0.00008 -0.00051 1.83166 R33 1.83314 -0.00057 -0.00042 -0.00029 -0.00070 1.83243 R34 1.86477 -0.00224 -0.00255 0.00418 0.00163 1.86640 A1 2.23165 0.00316 0.00517 -0.00027 0.00490 2.23655 A2 2.02561 -0.00168 -0.00347 0.00163 -0.00185 2.02376 A3 2.02592 -0.00148 -0.00171 -0.00136 -0.00308 2.02284 A4 1.98621 -0.00074 0.00016 -0.00045 -0.00034 1.98587 A5 2.19254 0.00055 0.00339 -0.00380 -0.00039 2.19215 A6 2.10437 0.00018 -0.00366 0.00417 0.00054 2.10491 A7 1.90245 -0.00125 -0.00113 -0.00271 -0.00385 1.89860 A8 1.88424 0.00049 -0.00132 0.00575 0.00443 1.88867 A9 1.89862 -0.00007 -0.00134 0.00035 -0.00100 1.89762 A10 1.94495 0.00041 0.00224 -0.00172 0.00053 1.94548 A11 1.95393 0.00044 0.00260 -0.00506 -0.00247 1.95147 A12 1.87785 -0.00001 -0.00129 0.00389 0.00262 1.88048 A13 2.02555 -0.00107 -0.00306 0.00425 0.00122 2.02677 A14 2.32048 0.00013 0.00173 -0.00459 -0.00284 2.31764 A15 1.93690 0.00094 0.00129 0.00043 0.00168 1.93858 A16 2.13721 -0.00064 -0.00089 -0.00070 -0.00160 2.13561 A17 2.07706 -0.00039 0.00073 -0.00126 -0.00051 2.07655 A18 2.06892 0.00103 0.00016 0.00196 0.00211 2.07102 A19 2.19871 0.00326 0.00616 -0.00620 -0.00000 2.19871 A20 1.84298 -0.00187 -0.00167 -0.00127 -0.00303 1.83995 A21 2.24109 -0.00139 -0.00493 0.00830 0.00340 2.24449 A22 1.99751 0.00014 -0.00049 0.00274 0.00239 1.99990 A23 1.90347 0.00039 -0.00003 0.00049 0.00052 1.90398 A24 1.90959 -0.00033 0.00118 -0.00278 -0.00167 1.90792 A25 1.87127 -0.00069 0.00115 -0.00465 -0.00376 1.86751 A26 1.88117 0.00038 -0.00282 0.00706 0.00427 1.88544 A27 1.89849 0.00010 0.00107 -0.00314 -0.00196 1.89652 A28 1.80905 -0.00030 -0.00168 0.00275 0.00063 1.80968 A29 1.95895 0.00053 0.00119 -0.00821 -0.00687 1.95208 A30 1.92716 0.00017 -0.00087 0.01220 0.01133 1.93848 A31 1.93104 -0.00130 -0.00201 -0.01142 -0.01342 1.91762 A32 1.90397 0.00075 0.00025 0.00826 0.00862 1.91259 A33 1.92982 0.00013 0.00275 -0.00280 -0.00006 1.92976 A34 1.77096 0.00184 0.00086 0.00032 0.00100 1.77196 A35 1.96689 -0.00102 0.00021 -0.01523 -0.01487 1.95202 A36 1.86877 0.00031 0.00240 0.00303 0.00548 1.87425 A37 2.01737 -0.00169 -0.00488 0.00837 0.00345 2.02082 A38 1.87917 -0.00122 -0.00247 -0.01207 -0.01444 1.86473 A39 1.94731 0.00182 0.00382 0.01390 0.01778 1.96509 A40 2.01324 -0.00283 -0.00566 0.00434 -0.00124 2.01200 A41 1.84611 -0.00058 0.00167 -0.00835 -0.00681 1.83930 A42 1.90353 -0.00032 -0.00301 0.00091 -0.00197 1.90155 A43 1.86413 0.00204 0.00310 -0.01394 -0.01088 1.85326 A44 1.89310 0.00088 -0.00297 0.01266 0.00990 1.90301 A45 1.94386 0.00090 0.00733 0.00371 0.01103 1.95489 A46 2.08281 -0.00029 -0.00056 -0.00044 -0.00100 2.08182 A47 2.09911 0.00020 -0.00020 0.00108 0.00088 2.09999 A48 2.10044 0.00009 0.00076 -0.00075 0.00001 2.10045 A49 2.07251 -0.00104 -0.00217 -0.00026 -0.00241 2.07010 A50 1.96081 -0.00392 -0.00704 0.00385 -0.00319 1.95763 A51 1.81413 0.00007 -0.00036 0.00016 -0.00024 1.81389 A52 1.84455 0.00160 0.00055 0.00116 0.00161 1.84616 A53 2.25051 -0.00124 0.00321 -0.01857 -0.01532 2.23518 A54 2.18809 -0.00036 -0.00393 0.01762 0.01372 2.20181 A55 1.88539 0.00018 0.00257 -0.00346 -0.00089 1.88450 A56 1.87627 0.00040 0.00182 -0.00039 0.00143 1.87770 A57 1.86457 0.00187 0.00276 0.00654 0.00930 1.87386 A58 1.87518 -0.00054 -0.00122 0.01294 0.01142 1.88660 D1 0.01284 -0.00002 0.00171 -0.00934 -0.00762 0.00523 D2 -3.12969 0.00019 0.00303 -0.00138 0.00171 -3.12798 D3 -0.00600 0.00039 0.00338 0.00639 0.00985 0.00385 D4 3.13653 0.00018 0.00205 -0.00157 0.00053 3.13706 D5 0.00309 -0.00070 -0.00212 -0.01030 -0.01239 -0.00930 D6 -3.12614 0.00003 0.00280 -0.00319 -0.00050 -3.12664 D7 -0.00267 0.00104 0.00238 0.02165 0.02402 0.02135 D8 3.12960 0.00099 -0.00415 0.04544 0.04119 -3.11239 D9 3.12724 0.00035 -0.00208 0.01487 0.01278 3.14003 D10 -0.02366 0.00031 -0.00862 0.03867 0.02995 0.00629 D11 -2.99212 -0.00054 0.00353 -0.07621 -0.07277 -3.06490 D12 1.19542 -0.00003 0.00240 -0.07241 -0.06990 1.12552 D13 -0.87923 -0.00019 0.00042 -0.06725 -0.06685 -0.94608 D14 -0.87685 -0.00048 0.00479 -0.07644 -0.07175 -0.94860 D15 -2.97249 0.00002 0.00366 -0.07265 -0.06888 -3.04137 D16 1.23604 -0.00014 0.00168 -0.06749 -0.06582 1.17022 D17 1.15606 -0.00026 0.00188 -0.06854 -0.06677 1.08930 D18 -0.93958 0.00024 0.00075 -0.06475 -0.06390 -1.00347 D19 -3.01423 0.00008 -0.00123 -0.05959 -0.06084 -3.07507 D20 -3.05053 0.00030 -0.00038 0.01546 0.01507 -3.03546 D21 1.15485 0.00024 0.00061 0.01114 0.01174 1.16658 D22 -0.94923 -0.00035 -0.00118 0.01087 0.00971 -0.93952 D23 3.14077 0.00006 0.00036 0.00342 0.00373 -3.13869 D24 -0.00141 -0.00010 -0.00134 0.00435 0.00296 0.00155 D25 -0.02742 0.00005 -0.00151 0.00814 0.00664 -0.02078 D26 3.11359 -0.00011 -0.00320 0.00908 0.00587 3.11946 D27 0.00864 0.00057 0.00760 -0.00757 -0.00013 0.00851 D28 3.12157 0.00051 -0.00111 0.02159 0.02051 -3.14111 D29 -3.11211 0.00058 0.00903 -0.01118 -0.00235 -3.11446 D30 0.00082 0.00052 0.00032 0.01798 0.01829 0.01911 D31 -3.11836 0.00012 0.00293 -0.00968 -0.00684 -3.12520 D32 -0.00235 0.00009 0.00107 -0.00508 -0.00405 -0.00640 D33 -3.10153 -0.00041 0.00520 -0.01317 -0.00798 -3.10951 D34 -0.00332 -0.00041 0.00529 -0.01603 -0.01074 -0.01407 D35 0.04064 -0.00025 0.00688 -0.01410 -0.00721 0.03343 D36 3.13885 -0.00025 0.00697 -0.01696 -0.00998 3.12887 D37 -0.00814 -0.00011 -0.00265 0.00310 0.00042 -0.00771 D38 3.13289 -0.00026 -0.00428 0.00399 -0.00032 3.13258 D39 -0.00521 -0.00069 -0.00828 0.00254 -0.00564 -0.01085 D40 -3.11157 -0.00063 0.00211 -0.03307 -0.03098 3.14064 D41 0.00100 -0.00089 -0.00150 -0.02272 -0.02420 -0.02320 D42 -3.13171 -0.00084 0.00450 -0.04517 -0.04074 3.11073 D43 3.11299 -0.00085 -0.00983 0.00707 -0.00290 3.11009 D44 -0.01972 -0.00080 -0.00383 -0.01538 -0.01944 -0.03916 D45 -2.15028 -0.00070 -0.00291 0.05206 0.04908 -2.10120 D46 2.04863 0.00076 -0.00010 0.06821 0.06811 2.11674 D47 -0.11325 0.00009 -0.00391 0.06873 0.06479 -0.04847 D48 -0.03679 -0.00061 -0.00244 0.05109 0.04855 0.01176 D49 -2.12107 0.00086 0.00038 0.06724 0.06758 -2.05349 D50 2.00023 0.00018 -0.00343 0.06776 0.06426 2.06449 D51 2.00441 -0.00065 -0.00205 0.04862 0.04648 2.05089 D52 -0.07987 0.00082 0.00077 0.06477 0.06551 -0.01436 D53 -2.24175 0.00014 -0.00305 0.06530 0.06219 -2.17957 D54 2.61705 0.00006 0.00100 -0.04087 -0.03992 2.57714 D55 0.44522 0.00008 0.00089 -0.04158 -0.04077 0.40445 D56 -1.58456 -0.00005 0.00304 -0.04579 -0.04278 -1.62735 D57 -0.33308 -0.00043 0.00256 -0.04102 -0.03857 -0.37165 D58 -2.50129 0.00096 0.00777 -0.04325 -0.03556 -2.53686 D59 1.63430 -0.00089 0.00104 -0.05314 -0.05218 1.58212 D60 1.77021 -0.00063 0.00201 -0.05488 -0.05293 1.71728 D61 -0.39800 0.00076 0.00722 -0.05712 -0.04992 -0.44792 D62 -2.54559 -0.00109 0.00049 -0.06700 -0.06654 -2.61213 D63 -2.38632 -0.00081 0.00430 -0.06025 -0.05600 -2.44232 D64 1.72865 0.00058 0.00952 -0.06249 -0.05299 1.67566 D65 -0.41894 -0.00127 0.00279 -0.07237 -0.06961 -0.48855 D66 -1.27153 -0.00061 0.00015 -0.03177 -0.03170 -1.30323 D67 3.00024 0.00026 0.00277 -0.02298 -0.02009 2.98015 D68 0.88886 0.00009 0.00198 -0.02394 -0.02200 0.86686 D69 2.67628 0.00087 0.00045 -0.00676 -0.00626 2.67002 D70 0.62037 0.00034 -0.00128 0.01382 0.01250 0.63287 D71 -1.47211 -0.00023 -0.00928 0.01365 0.00434 -1.46777 D72 -1.47322 -0.00002 -0.00129 -0.02080 -0.02205 -1.49527 D73 2.75405 -0.00056 -0.00302 -0.00021 -0.00328 2.75077 D74 0.66158 -0.00113 -0.01103 -0.00039 -0.01145 0.65013 D75 0.71675 0.00016 -0.00170 -0.00603 -0.00771 0.70904 D76 -1.33916 -0.00037 -0.00343 0.01455 0.01105 -1.32811 D77 2.85155 -0.00094 -0.01144 0.01438 0.00289 2.85444 D78 2.86911 -0.00039 -0.01621 0.01325 -0.00299 2.86612 D79 0.84361 -0.00087 -0.01412 0.01820 0.00422 0.84783 D80 -1.31096 0.00060 -0.01007 0.01641 0.00624 -1.30472 D81 -2.09253 -0.00154 0.00155 -0.12263 -0.12112 -2.21365 D82 1.03807 -0.00158 -0.00601 -0.09467 -0.10076 0.93731 D83 -0.04673 -0.00251 0.00240 -0.14013 -0.13768 -0.18441 D84 3.08386 -0.00256 -0.00516 -0.11217 -0.11732 2.96654 D85 2.05029 0.00018 0.01125 -0.13668 -0.12538 1.92492 D86 -1.10229 0.00014 0.00369 -0.10872 -0.10502 -1.20732 D87 -0.67670 -0.00023 0.00043 0.01627 0.01689 -0.65981 D88 -2.82996 0.00231 0.00449 0.02323 0.02769 -2.80226 D89 1.38911 -0.00048 0.00188 0.01435 0.01628 1.40539 Item Value Threshold Converged? Maximum Force 0.005200 0.002500 NO RMS Force 0.001099 0.001667 YES Maximum Displacement 0.538952 0.010000 NO RMS Displacement 0.116838 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.363012 0.000000 3 C 7.714541 4.794558 0.000000 4 C 2.673350 2.123715 6.566545 0.000000 5 C 2.310076 3.520805 7.905432 1.410809 0.000000 6 C 2.227761 2.200395 5.788563 1.396885 2.382694 7 C 6.597444 4.137163 1.518243 5.722468 7.033190 8 C 6.038327 4.681636 2.589102 5.782792 6.927713 9 C 4.499593 3.720270 3.582979 4.405739 5.453956 10 C 4.393019 2.559870 3.563694 3.634197 4.874518 11 N 3.537222 4.290404 8.880406 2.418306 1.349153 12 N 1.337919 4.436514 8.394542 2.377490 1.348558 13 N 1.339449 3.519837 6.440076 2.443014 2.813979 14 N 4.032988 1.314230 6.050075 1.381605 2.558802 15 N 3.563723 1.383401 4.536105 2.205974 3.522328 16 O 8.450618 4.953769 1.416454 6.953728 8.349662 17 O 6.515674 5.697731 3.589546 6.643881 7.708961 18 O 4.045913 4.627221 4.853874 4.772208 5.553653 19 O 5.671280 2.729880 2.408159 4.432332 5.794270 20 H 1.085760 5.394234 8.398873 3.758858 3.272898 21 H 5.420717 1.078265 4.247307 3.176680 4.552212 22 H 8.439895 5.838513 1.104096 7.518989 8.823370 23 H 7.426763 4.533440 1.101671 6.209908 7.501589 24 H 7.146232 4.750944 2.148433 6.346475 7.655311 25 H 6.582963 5.287050 2.610413 6.356861 7.458533 26 H 4.478605 3.598301 3.661846 4.207451 5.214441 27 H 4.507992 3.196942 4.192720 4.056990 5.198169 28 H 3.838641 5.275444 9.815807 3.320809 2.040440 29 H 4.355376 4.108670 8.781926 2.632446 2.050685 30 H 9.159337 5.549823 1.947604 7.563676 8.947103 31 H 7.472418 6.428036 3.543084 7.517456 8.620761 32 H 3.080607 4.316299 5.498169 4.077091 4.717214 6 7 8 9 10 6 C 0.000000 7 C 4.755579 0.000000 8 C 4.600766 1.558623 0.000000 9 C 3.158335 2.447479 1.553922 0.000000 10 C 2.532040 2.301237 2.402621 1.548089 0.000000 11 N 3.644442 8.124176 8.137694 6.701386 6.046336 12 N 2.680275 7.390947 7.017721 5.476069 5.164494 13 N 1.345130 5.274981 4.740643 3.217208 3.081606 14 N 2.290839 5.422303 5.831325 4.688207 3.670623 15 N 1.375832 3.545576 3.718665 2.544404 1.463643 16 O 6.360955 2.386671 3.804762 4.657842 4.211042 17 O 5.348377 2.462872 1.413205 2.429963 3.185643 18 O 3.401083 3.626026 2.442860 1.393435 2.492977 19 O 3.622190 1.437546 2.409576 2.350568 1.405143 20 H 3.213573 7.229577 6.483748 4.986140 5.103199 21 H 3.223569 3.825024 4.697378 4.065433 2.843626 22 H 6.644634 2.138210 2.772221 4.074800 4.347586 23 H 5.536595 2.143056 2.842558 3.519836 3.653227 24 H 5.349172 1.098709 2.167118 3.156640 2.824487 25 H 5.239619 2.207033 1.099736 2.183955 3.280432 26 H 3.147512 2.917832 2.158422 1.104013 2.146098 27 H 2.904987 2.753237 2.826945 2.172513 1.102233 28 H 4.423026 9.026048 8.946812 7.467359 6.900864 29 H 4.004860 8.143124 8.333819 6.986016 6.197665 30 H 7.062435 3.226607 4.519836 5.387619 5.037659 31 H 6.254851 2.732529 1.940471 3.263295 3.989451 32 H 2.710625 4.243092 3.274462 1.933547 2.582664 11 12 13 14 15 11 N 0.000000 12 N 2.320366 0.000000 13 N 4.162173 2.407886 0.000000 14 N 3.074163 3.718540 3.585495 0.000000 15 N 4.624027 4.035200 2.451832 2.259941 0.000000 16 O 9.206218 9.002146 7.195687 6.201580 5.009956 17 O 8.983942 7.632370 5.240646 6.828601 4.600146 18 O 6.881508 5.238223 2.884800 5.393902 3.286249 19 O 6.820080 6.299753 4.399691 4.030747 2.294150 20 H 4.378544 2.059216 2.059979 5.117564 4.480669 21 H 5.203878 5.511530 4.502032 2.130666 2.143642 22 H 9.846740 9.214805 7.151985 7.089841 5.454685 23 H 8.419850 8.024776 6.228030 5.685488 4.372716 24 H 8.759279 7.982610 5.810994 6.048007 4.147032 25 H 8.634169 7.538550 5.354189 6.387064 4.422276 26 H 6.384297 5.313936 3.330296 4.445639 2.638203 27 H 6.398278 5.365091 3.223224 4.213503 2.099870 28 H 1.007072 2.507326 4.712979 4.077677 5.514366 29 H 1.006794 3.237797 4.773785 2.802147 4.736277 30 H 9.733699 9.653720 7.936309 6.732322 5.731826 31 H 9.877967 8.579016 6.195644 7.610809 5.424039 32 H 6.060454 4.305032 1.960230 4.886756 2.956366 16 17 18 19 20 16 O 0.000000 17 O 4.659689 0.000000 18 O 5.951591 2.618559 0.000000 19 O 2.837233 3.399788 3.597052 0.000000 20 H 9.228351 6.795336 4.247731 6.445757 0.000000 21 H 4.155707 5.762109 5.165863 2.451657 6.435305 22 H 2.090474 3.506576 5.193721 3.350495 9.034009 23 H 2.092744 4.091383 4.849539 2.626042 8.137081 24 H 2.590737 2.439230 4.097443 2.069912 7.737210 25 H 3.999851 2.073290 2.997547 3.149149 6.990677 26 H 4.785038 3.298915 2.083854 2.699026 5.024530 27 H 4.720820 3.122931 2.624832 2.085684 5.117861 28 H 10.184846 9.741121 7.513878 7.750513 4.489002 29 H 8.972615 9.262034 7.345418 6.784077 5.273430 30 H 0.969272 5.431428 6.711189 3.666872 9.955593 31 H 4.588423 0.969683 3.536719 3.936319 7.746900 32 H 6.492667 3.519030 0.987658 3.891674 3.290336 21 22 23 24 25 21 H 0.000000 22 H 5.339658 0.000000 23 H 4.047611 1.781596 0.000000 24 H 4.392502 2.507066 3.052755 0.000000 25 H 5.270274 2.527875 2.607007 2.938228 0.000000 26 H 3.967449 4.198454 3.260950 3.848120 2.308489 27 H 3.494127 4.879745 4.503161 2.863095 3.863793 28 H 6.205606 10.759602 9.342668 9.656692 9.428218 29 H 4.880960 9.796165 8.307793 8.779735 8.823854 30 H 4.696587 2.377703 2.301778 3.508052 4.522644 31 H 6.371668 3.176897 4.160171 2.557208 2.249700 32 H 5.026866 5.968688 5.427098 4.720268 3.867291 26 27 28 29 30 26 H 0.000000 27 H 3.044809 0.000000 28 H 7.149531 7.204107 0.000000 29 H 6.636611 6.606023 1.747099 0.000000 30 H 5.368935 5.630147 10.717480 9.442796 0.000000 31 H 4.004741 3.959485 10.654932 10.117633 5.281275 32 H 2.425721 2.652549 6.641731 6.595661 7.264997 31 32 31 H 0.000000 32 H 4.465235 0.000000 Framework group C1[X(C10H13N5O4)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.156867 1.772693 0.018449 2 6 0 -0.716456 -1.833381 -0.258147 3 6 0 3.937873 -1.181473 0.690550 4 6 0 -2.578946 -0.836817 -0.038696 5 6 0 -3.910495 -0.407444 0.142957 6 6 0 -1.622215 0.170576 -0.184002 7 6 0 3.112999 -0.268797 -0.199205 8 6 0 2.836504 1.143524 0.399298 9 6 0 1.285785 1.217264 0.466428 10 6 0 0.879799 0.143111 -0.571817 11 7 0 -4.933437 -1.273104 0.299283 12 7 0 -4.173518 0.915062 0.163083 13 7 0 -1.858346 1.494531 -0.156460 14 7 0 -1.993815 -2.087637 -0.082340 15 7 0 -0.423009 -0.484269 -0.345239 16 8 0 4.200201 -2.384920 -0.008908 17 8 0 3.330806 2.173276 -0.432822 18 8 0 0.816900 2.506118 0.220129 19 8 0 1.834706 -0.879615 -0.442941 20 1 0 -3.415481 2.826591 0.054403 21 1 0 0.063122 -2.572040 -0.354559 22 1 0 4.872093 -0.654980 0.953353 23 1 0 3.381121 -1.363380 1.623618 24 1 0 3.628137 -0.135816 -1.160512 25 1 0 3.253953 1.231980 1.412872 26 1 0 0.979976 0.836714 1.456635 27 1 0 0.891342 0.594664 -1.577244 28 1 0 -5.869982 -0.916219 0.397820 29 1 0 -4.767054 -2.265814 0.277411 30 1 0 4.641973 -2.995139 0.600976 31 1 0 4.295437 2.190870 -0.335554 32 1 0 -0.148542 2.436085 0.023951 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7969664 0.2222829 0.1786108 311 basis functions, 584 primitive gaussians, 311 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1500.8445347441 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -963.509582550 A.U. after 13 cycles Convg = 0.3891D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003152246 RMS 0.000894847 Step number 8 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.49D-01 RLast= 4.53D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00149 0.00270 0.00776 0.00974 0.01304 Eigenvalues --- 0.01378 0.01561 0.01848 0.02101 0.02173 Eigenvalues --- 0.02225 0.02234 0.02322 0.02362 0.02378 Eigenvalues --- 0.02462 0.02794 0.02898 0.02998 0.03374 Eigenvalues --- 0.04169 0.04235 0.05144 0.05213 0.05318 Eigenvalues --- 0.05549 0.05747 0.05993 0.06013 0.06139 Eigenvalues --- 0.06654 0.07817 0.09233 0.10662 0.11088 Eigenvalues --- 0.13734 0.14381 0.15594 0.15979 0.15997 Eigenvalues --- 0.16000 0.16000 0.16011 0.16344 0.16923 Eigenvalues --- 0.17133 0.19049 0.20050 0.22035 0.23293 Eigenvalues --- 0.23658 0.24261 0.24962 0.25014 0.25864 Eigenvalues --- 0.26223 0.27423 0.27718 0.28381 0.33878 Eigenvalues --- 0.34075 0.34256 0.34350 0.34525 0.34618 Eigenvalues --- 0.36748 0.38123 0.38855 0.39869 0.40388 Eigenvalues --- 0.41422 0.41797 0.43163 0.43770 0.44127 Eigenvalues --- 0.46193 0.49762 0.50507 0.51040 0.51248 Eigenvalues --- 0.51294 0.51550 0.52974 0.53236 0.54799 Eigenvalues --- 0.55495 0.61115 0.61312 0.63175 0.64295 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.793 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.93797 0.06203 Cosine: 1.000 > 0.970 Length: 1.000 GDIIS step was calculated using 2 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.17829895 RMS(Int)= 0.00808411 Iteration 2 RMS(Cart)= 0.01413747 RMS(Int)= 0.00092463 Iteration 3 RMS(Cart)= 0.00006728 RMS(Int)= 0.00092399 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00092399 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52830 0.00074 0.00008 -0.00009 -0.00004 2.52826 R2 2.53119 -0.00087 0.00013 -0.00363 -0.00352 2.52767 R3 2.05179 0.00111 0.00017 -0.00271 -0.00254 2.04925 R4 2.48353 -0.00088 0.00021 -0.00581 -0.00564 2.47789 R5 2.61425 0.00143 0.00001 0.00207 0.00217 2.61642 R6 2.03763 0.00100 0.00007 -0.00065 -0.00057 2.03705 R7 2.86906 -0.00066 0.00009 -0.00308 -0.00299 2.86607 R8 2.67671 0.00036 -0.00007 0.00158 0.00151 2.67822 R9 2.08644 0.00003 0.00001 -0.00057 -0.00056 2.08587 R10 2.08186 0.00021 0.00005 -0.00055 -0.00050 2.08136 R11 2.66604 -0.00010 0.00011 -0.00259 -0.00247 2.66357 R12 2.63973 -0.00017 -0.00003 0.00041 0.00037 2.64010 R13 2.61086 0.00149 0.00007 -0.00027 -0.00034 2.61052 R14 2.54953 0.00181 0.00003 0.00127 0.00129 2.55082 R15 2.54841 -0.00029 0.00011 -0.00244 -0.00236 2.54605 R16 2.54193 -0.00068 0.00011 -0.00339 -0.00325 2.53868 R17 2.59995 -0.00020 0.00005 -0.00105 -0.00088 2.59907 R18 2.94537 -0.00026 0.00022 -0.00236 -0.00314 2.94223 R19 2.71657 -0.00045 -0.00009 0.00475 0.00520 2.72176 R20 2.07626 -0.00005 0.00002 -0.00074 -0.00072 2.07554 R21 2.93649 -0.00029 0.00021 -0.01065 -0.01156 2.92493 R22 2.67057 0.00138 -0.00005 0.00405 0.00400 2.67457 R23 2.07820 0.00006 0.00002 -0.00037 -0.00035 2.07785 R24 2.92546 -0.00145 0.00047 -0.01811 -0.01703 2.90843 R25 2.63321 -0.00108 0.00023 -0.00765 -0.00742 2.62579 R26 2.08628 0.00007 -0.00007 0.00171 0.00164 2.08792 R27 2.76589 -0.00271 -0.00017 -0.00121 -0.00137 2.76451 R28 2.65534 0.00168 -0.00035 0.01152 0.01229 2.66762 R29 2.08292 -0.00055 0.00004 -0.00256 -0.00253 2.08039 R30 1.90309 0.00113 0.00010 -0.00153 -0.00143 1.90166 R31 1.90257 0.00110 0.00010 -0.00145 -0.00135 1.90121 R32 1.83166 -0.00037 0.00003 -0.00113 -0.00110 1.83056 R33 1.83243 -0.00033 0.00004 -0.00134 -0.00129 1.83114 R34 1.86640 -0.00261 -0.00010 -0.00288 -0.00299 1.86342 A1 2.23655 0.00153 -0.00030 0.00969 0.00937 2.24592 A2 2.02376 -0.00099 0.00011 -0.00499 -0.00487 2.01889 A3 2.02284 -0.00054 0.00019 -0.00475 -0.00455 2.01829 A4 1.98587 -0.00097 0.00002 -0.00331 -0.00323 1.98264 A5 2.19215 0.00084 0.00002 0.00250 0.00228 2.19444 A6 2.10491 0.00015 -0.00003 0.00145 0.00118 2.10608 A7 1.89860 -0.00069 0.00024 -0.00783 -0.00760 1.89101 A8 1.88867 -0.00026 -0.00027 0.00317 0.00288 1.89156 A9 1.89762 0.00033 0.00006 0.00306 0.00311 1.90073 A10 1.94548 0.00035 -0.00003 -0.00051 -0.00054 1.94494 A11 1.95147 0.00031 0.00015 -0.00197 -0.00181 1.94965 A12 1.88048 -0.00004 -0.00016 0.00446 0.00428 1.88476 A13 2.02677 -0.00111 -0.00008 -0.00068 -0.00073 2.02604 A14 2.31764 0.00069 0.00018 -0.00233 -0.00223 2.31541 A15 1.93858 0.00043 -0.00010 0.00332 0.00315 1.94173 A16 2.13561 -0.00039 0.00010 -0.00355 -0.00345 2.13215 A17 2.07655 -0.00011 0.00003 -0.00091 -0.00087 2.07568 A18 2.07102 0.00050 -0.00013 0.00446 0.00433 2.07535 A19 2.19871 0.00257 0.00000 0.00567 0.00557 2.20428 A20 1.83995 -0.00088 0.00019 -0.00633 -0.00600 1.83395 A21 2.24449 -0.00169 -0.00021 0.00082 0.00040 2.24490 A22 1.99990 -0.00025 -0.00015 0.00410 0.00551 2.00541 A23 1.90398 -0.00022 -0.00003 -0.00182 -0.00101 1.90298 A24 1.90792 0.00023 0.00010 0.00095 0.00026 1.90819 A25 1.86751 0.00011 0.00023 -0.00430 -0.00720 1.86031 A26 1.88544 0.00004 -0.00026 0.00444 0.00451 1.88994 A27 1.89652 0.00011 0.00012 -0.00385 -0.00259 1.89393 A28 1.80968 -0.00003 -0.00004 -0.01284 -0.01850 1.79118 A29 1.95208 0.00037 0.00043 -0.00456 -0.00267 1.94941 A30 1.93848 -0.00008 -0.00070 0.01927 0.01993 1.95841 A31 1.91762 -0.00050 0.00083 -0.01893 -0.01701 1.90061 A32 1.91259 0.00011 -0.00053 0.01417 0.01582 1.92841 A33 1.92976 0.00011 0.00000 0.00203 0.00095 1.93071 A34 1.77196 0.00021 -0.00006 -0.01437 -0.01919 1.75277 A35 1.95202 0.00077 0.00092 -0.00517 -0.00217 1.94985 A36 1.87425 0.00031 -0.00034 0.00824 0.00840 1.88264 A37 2.02082 -0.00073 -0.00021 0.00846 0.00970 2.03052 A38 1.86473 0.00018 0.00090 -0.01887 -0.01692 1.84780 A39 1.96509 -0.00061 -0.00110 0.01840 0.01634 1.98143 A40 2.01200 -0.00315 0.00008 -0.00994 -0.00855 2.00344 A41 1.83930 -0.00022 0.00042 -0.02521 -0.02644 1.81286 A42 1.90155 0.00129 0.00012 0.00475 0.00458 1.90613 A43 1.85326 0.00284 0.00067 0.01021 0.01144 1.86469 A44 1.90301 -0.00056 -0.00061 0.00643 0.00547 1.90848 A45 1.95489 -0.00017 -0.00068 0.01373 0.01316 1.96806 A46 2.08182 -0.00009 0.00006 -0.00176 -0.00170 2.08012 A47 2.09999 0.00001 -0.00005 0.00116 0.00111 2.10110 A48 2.10045 0.00008 -0.00000 0.00039 0.00038 2.10083 A49 2.07010 -0.00040 0.00015 -0.00394 -0.00383 2.06627 A50 1.95763 -0.00247 0.00020 -0.00980 -0.00955 1.94808 A51 1.81389 0.00024 0.00001 0.00113 0.00112 1.81502 A52 1.84616 0.00120 -0.00010 0.00553 0.00513 1.85129 A53 2.23518 0.00133 0.00095 -0.02238 -0.02216 2.21302 A54 2.20181 -0.00254 -0.00085 0.01636 0.01461 2.21642 A55 1.88450 0.00027 0.00005 -0.00131 -0.00125 1.88325 A56 1.87770 0.00026 -0.00009 0.00304 0.00296 1.88066 A57 1.87386 -0.00257 -0.00058 0.00050 -0.00008 1.87379 A58 1.88660 -0.00053 -0.00071 0.00816 0.00418 1.89078 D1 0.00523 0.00002 0.00047 -0.01332 -0.01290 -0.00768 D2 -3.12798 -0.00025 -0.00011 -0.00653 -0.00669 -3.13467 D3 0.00385 -0.00009 -0.00061 0.01188 0.01123 0.01508 D4 3.13706 0.00018 -0.00003 0.00509 0.00501 -3.14111 D5 -0.00930 0.00062 0.00077 0.01860 0.01929 0.00999 D6 -3.12664 -0.00030 0.00003 -0.01214 -0.01247 -3.13910 D7 0.02135 -0.00100 -0.00149 -0.01974 -0.02127 0.00008 D8 -3.11239 -0.00032 -0.00255 0.04568 0.04230 -3.07009 D9 3.14003 -0.00012 -0.00079 0.00932 0.00873 -3.13443 D10 0.00629 0.00056 -0.00186 0.07474 0.07230 0.07858 D11 -3.06490 0.00012 0.00451 -0.06437 -0.06098 -3.12588 D12 1.12552 0.00031 0.00434 -0.06025 -0.05464 1.07087 D13 -0.94608 0.00016 0.00415 -0.05507 -0.05107 -0.99715 D14 -0.94860 -0.00002 0.00445 -0.06772 -0.06440 -1.01300 D15 -3.04137 0.00017 0.00427 -0.06360 -0.05806 -3.09943 D16 1.17022 0.00003 0.00408 -0.05842 -0.05449 1.11573 D17 1.08930 -0.00003 0.00414 -0.05905 -0.05603 1.03327 D18 -1.00347 0.00015 0.00396 -0.05493 -0.04969 -1.05316 D19 -3.07507 0.00001 0.00377 -0.04975 -0.04612 -3.12119 D20 -3.03546 -0.00023 -0.00093 0.01796 0.01703 -3.01843 D21 1.16658 0.00033 -0.00073 0.01938 0.01864 1.18523 D22 -0.93952 -0.00009 -0.00060 0.01538 0.01479 -0.92473 D23 -3.13869 -0.00004 -0.00023 0.00327 0.00303 -3.13567 D24 0.00155 0.00000 -0.00018 0.00555 0.00538 0.00693 D25 -0.02078 0.00031 -0.00041 0.02169 0.02136 0.00058 D26 3.11946 0.00035 -0.00036 0.02397 0.02371 -3.14002 D27 0.00851 -0.00006 0.00001 -0.00675 -0.00688 0.00163 D28 -3.14111 -0.00033 -0.00127 0.01337 0.01213 -3.12897 D29 -3.11446 -0.00034 0.00015 -0.02118 -0.02128 -3.13574 D30 0.01911 -0.00061 -0.00113 -0.00105 -0.00227 0.01684 D31 -3.12520 -0.00030 0.00042 -0.02815 -0.02779 3.13020 D32 -0.00640 0.00001 0.00025 -0.01046 -0.01016 -0.01655 D33 -3.10951 -0.00012 0.00049 -0.01621 -0.01570 -3.12521 D34 -0.01407 -0.00015 0.00067 -0.02139 -0.02070 -0.03477 D35 0.03343 -0.00016 0.00045 -0.01848 -0.01805 0.01538 D36 3.12887 -0.00019 0.00062 -0.02365 -0.02305 3.10582 D37 -0.00771 0.00003 -0.00003 0.00331 0.00328 -0.00444 D38 3.13258 0.00007 0.00002 0.00550 0.00555 3.13812 D39 -0.01085 0.00011 0.00035 -0.00122 -0.00070 -0.01155 D40 3.14064 0.00043 0.00192 -0.02602 -0.02417 3.11646 D41 -0.02320 0.00092 0.00150 0.01159 0.01315 -0.01005 D42 3.11073 0.00027 0.00253 -0.05243 -0.05080 3.05994 D43 3.11009 0.00066 0.00018 0.03246 0.03279 -3.14031 D44 -0.03916 0.00002 0.00121 -0.03156 -0.03116 -0.07032 D45 -2.10120 0.00023 -0.00304 0.17320 0.16967 -1.93153 D46 2.11674 0.00067 -0.00422 0.20541 0.20148 2.31822 D47 -0.04847 0.00031 -0.00402 0.19178 0.18716 0.13869 D48 0.01176 -0.00012 -0.00301 0.17040 0.16668 0.17844 D49 -2.05349 0.00031 -0.00419 0.20261 0.19849 -1.85499 D50 2.06449 -0.00005 -0.00399 0.18898 0.18417 2.24866 D51 2.05089 0.00008 -0.00288 0.16592 0.16219 2.21308 D52 -0.01436 0.00051 -0.00406 0.19813 0.19400 0.17964 D53 -2.17957 0.00015 -0.00386 0.18450 0.17968 -1.99989 D54 2.57714 -0.00016 0.00248 -0.10376 -0.10159 2.47555 D55 0.40445 0.00021 0.00253 -0.10495 -0.10318 0.30127 D56 -1.62735 0.00005 0.00265 -0.10592 -0.10336 -1.73070 D57 -0.37165 -0.00050 0.00239 -0.16954 -0.16716 -0.53881 D58 -2.53686 -0.00016 0.00221 -0.16804 -0.16584 -2.70269 D59 1.58212 -0.00011 0.00324 -0.19354 -0.19099 1.39113 D60 1.71728 -0.00032 0.00328 -0.19121 -0.18799 1.52929 D61 -0.44792 0.00001 0.00310 -0.18971 -0.18666 -0.63458 D62 -2.61213 0.00007 0.00413 -0.21521 -0.21182 -2.82395 D63 -2.44232 -0.00044 0.00347 -0.19170 -0.18769 -2.63001 D64 1.67566 -0.00010 0.00329 -0.19020 -0.18636 1.48930 D65 -0.48855 -0.00005 0.00432 -0.21570 -0.21152 -0.70006 D66 -1.30323 -0.00012 0.00197 -0.05134 -0.05170 -1.35493 D67 2.98015 0.00001 0.00125 -0.02150 -0.01774 2.96241 D68 0.86686 0.00014 0.00136 -0.02810 -0.02693 0.83993 D69 2.67002 0.00218 0.00039 0.10257 0.10280 2.77281 D70 0.63287 0.00055 -0.00078 0.11222 0.11054 0.74341 D71 -1.46777 0.00021 -0.00027 0.10767 0.10745 -1.36032 D72 -1.49527 0.00289 0.00137 0.09080 0.09198 -1.40329 D73 2.75077 0.00125 0.00020 0.10045 0.09973 2.85050 D74 0.65013 0.00091 0.00071 0.09589 0.09663 0.74676 D75 0.70904 0.00169 0.00048 0.10593 0.10680 0.81584 D76 -1.32811 0.00006 -0.00069 0.11558 0.11455 -1.21356 D77 2.85444 -0.00028 -0.00018 0.11102 0.11145 2.96589 D78 2.86612 0.00174 0.00019 0.11352 0.11188 2.97800 D79 0.84783 0.00139 -0.00026 0.13025 0.13189 0.97972 D80 -1.30472 0.00226 -0.00039 0.13368 0.13321 -1.17151 D81 -2.21365 -0.00059 0.00751 -0.17491 -0.16691 -2.38056 D82 0.93731 0.00021 0.00625 -0.09684 -0.09031 0.84699 D83 -0.18441 -0.00071 0.00854 -0.20481 -0.19670 -0.38111 D84 2.96654 0.00008 0.00728 -0.12675 -0.12010 2.84644 D85 1.92492 0.00041 0.00778 -0.17910 -0.17108 1.75384 D86 -1.20732 0.00121 0.00651 -0.10104 -0.09448 -1.30180 D87 -0.65981 -0.00050 -0.00105 -0.00511 -0.00427 -0.66408 D88 -2.80226 0.00181 -0.00172 0.01435 0.01356 -2.78870 D89 1.40539 0.00082 -0.00101 -0.00742 -0.00803 1.39736 Item Value Threshold Converged? Maximum Force 0.003152 0.002500 NO RMS Force 0.000895 0.001667 YES Maximum Displacement 0.691175 0.010000 NO RMS Displacement 0.179360 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.356651 0.000000 3 C 7.564827 4.852314 0.000000 4 C 2.665806 2.122188 6.519518 0.000000 5 C 2.306354 3.517453 7.831047 1.409500 0.000000 6 C 2.217621 2.205204 5.704346 1.397082 2.381207 7 C 6.571537 4.173337 1.516659 5.727234 7.031458 8 C 5.966859 4.730060 2.590936 5.782396 6.917592 9 C 4.443354 3.748893 3.472920 4.397342 5.440665 10 C 4.402522 2.546280 3.540008 3.631294 4.875398 11 N 3.537143 4.281932 8.826122 2.415447 1.349837 12 N 1.337898 4.433589 8.275759 2.374677 1.347310 13 N 1.337587 3.522765 6.297142 2.445121 2.818011 14 N 4.025543 1.311245 6.076049 1.381425 2.556190 15 N 3.554393 1.384552 4.508691 2.200710 3.516676 16 O 8.303622 4.919417 1.417255 6.849661 8.224821 17 O 6.370707 5.551136 3.670533 6.487072 7.556210 18 O 3.926184 4.595633 4.768174 4.693715 5.465344 19 O 5.664416 2.751363 2.408200 4.437909 5.796972 20 H 1.084418 5.387441 8.222347 3.749955 3.266671 21 H 5.413875 1.077962 4.385155 3.175379 4.548872 22 H 8.317066 5.907838 1.103797 7.496471 8.775787 23 H 7.172418 4.659931 1.101406 6.151612 7.394605 24 H 7.232712 4.750760 2.146956 6.383853 7.703610 25 H 6.514951 5.491671 2.640657 6.465346 7.541272 26 H 4.457332 3.674487 3.398411 4.253611 5.261351 27 H 4.591436 3.128393 4.198638 4.058502 5.217290 28 H 3.840561 5.266724 9.743540 3.317283 2.039451 29 H 4.352803 4.097512 8.763397 2.629467 2.051348 30 H 8.941439 5.522975 1.947051 7.426223 8.775194 31 H 7.326008 6.336133 3.708407 7.397327 8.496125 32 H 2.944518 4.276652 5.398356 3.976228 4.598499 6 7 8 9 10 6 C 0.000000 7 C 4.750504 0.000000 8 C 4.565687 1.556960 0.000000 9 C 3.121676 2.423522 1.547804 0.000000 10 C 2.540283 2.312200 2.372060 1.539077 0.000000 11 N 3.642559 8.126001 8.144670 6.699550 6.041414 12 N 2.676553 7.377651 6.977952 5.443929 5.172392 13 N 1.343410 5.250249 4.658916 3.146100 3.097410 14 N 2.293323 5.446536 5.870789 4.707721 3.658456 15 N 1.375366 3.558027 3.710803 2.529213 1.462916 16 O 6.254420 2.379506 3.802452 4.543888 4.175056 17 O 5.190445 2.460959 1.415322 2.412008 3.022565 18 O 3.306320 3.646447 2.432718 1.389509 2.489431 19 O 3.627564 1.440296 2.403950 2.324457 1.411645 20 H 3.202428 7.196390 6.392353 4.919436 5.116061 21 H 3.227527 3.879196 4.772266 4.108250 2.822443 22 H 6.586094 2.138753 2.806638 4.010181 4.343141 23 H 5.398838 2.143768 2.823016 3.338673 3.604786 24 H 5.413793 1.098328 2.168762 3.205172 2.882951 25 H 5.267564 2.219755 1.099551 2.190012 3.310654 26 H 3.142953 2.793451 2.160059 1.104879 2.125936 27 H 2.954537 2.769057 2.737799 2.167005 1.100897 28 H 4.420603 9.023682 8.945034 7.459885 6.898430 29 H 4.002363 8.151882 8.358490 6.995023 6.185448 30 H 6.911860 3.219099 4.517807 5.242376 4.985406 31 H 6.122622 2.756775 1.943828 3.247904 3.859819 32 H 2.610109 4.285352 3.273478 1.928919 2.634833 11 12 13 14 15 11 N 0.000000 12 N 2.322851 0.000000 13 N 4.167064 2.411647 0.000000 14 N 3.066865 3.715168 3.587549 0.000000 15 N 4.615784 4.029793 2.450104 2.256063 0.000000 16 O 9.081415 8.860189 7.065345 6.135361 4.943659 17 O 8.830829 7.486081 5.088772 6.676920 4.442625 18 O 6.801261 5.134987 2.753539 5.343024 3.229593 19 O 6.820879 6.299349 4.396725 4.042965 2.308535 20 H 4.376696 2.055014 2.054358 5.108957 4.471262 21 H 5.194935 5.508355 4.503741 2.128917 2.145133 22 H 9.818941 9.123539 7.034785 7.133716 5.447850 23 H 8.358458 7.830743 5.980558 5.765129 4.333456 24 H 8.790350 8.055091 5.901782 6.051546 4.192748 25 H 8.760488 7.544542 5.270177 6.583331 4.508344 26 H 6.451479 5.332743 3.279612 4.525602 2.642725 27 H 6.395367 5.420658 3.325408 4.162829 2.102198 28 H 1.006316 2.509954 4.718265 4.069801 5.506262 29 H 1.006079 3.238888 4.776766 2.793647 4.726046 30 H 9.568571 9.447391 7.741972 6.661543 5.643873 31 H 9.759703 8.443971 6.045734 7.511398 5.306177 32 H 5.944657 4.175425 1.820972 4.813880 2.914158 16 17 18 19 20 16 O 0.000000 17 O 4.728809 0.000000 18 O 5.886915 2.650948 0.000000 19 O 2.797197 3.295355 3.594224 0.000000 20 H 9.072236 6.663395 4.123944 6.436769 0.000000 21 H 4.177763 5.625435 5.154093 2.479984 6.428087 22 H 2.090565 3.678525 5.156316 3.354144 8.882482 23 H 2.091982 4.133653 4.645142 2.650671 7.830800 24 H 2.604296 2.448982 4.236883 2.070129 7.838261 25 H 4.026056 2.075655 2.915114 3.222795 6.862932 26 H 4.486433 3.327772 2.092173 2.596114 4.984832 27 H 4.754934 2.846894 2.659148 2.099343 5.220251 28 H 10.049039 9.589621 7.428066 7.750243 4.489353 29 H 8.865225 9.104536 7.273656 6.785314 5.269389 30 H 0.968690 5.524073 6.598411 3.628345 9.717628 31 H 4.746809 0.968998 3.538224 3.872914 7.597354 32 H 6.418675 3.553020 0.986079 3.918147 3.161546 21 22 23 24 25 21 H 0.000000 22 H 5.472674 0.000000 23 H 4.315561 1.783921 0.000000 24 H 4.356770 2.486397 3.053490 0.000000 25 H 5.527622 2.546313 2.664304 2.894221 0.000000 26 H 4.049440 3.999499 2.917778 3.784225 2.381282 27 H 3.390332 4.889659 4.473802 2.950659 3.801476 28 H 6.196206 10.714342 9.248100 9.696237 9.532533 29 H 4.869219 9.802034 8.316586 8.789999 8.997024 30 H 4.758890 2.383430 2.294689 3.519317 4.556806 31 H 6.298350 3.443137 4.301584 2.537791 2.246028 32 H 5.008458 5.914219 5.181655 4.910850 3.790752 26 27 28 29 30 26 H 0.000000 27 H 3.039954 0.000000 28 H 7.209710 7.213803 0.000000 29 H 6.720813 6.574372 1.746015 0.000000 30 H 5.025071 5.649787 10.532458 9.311086 0.000000 31 H 4.039235 3.705479 10.532644 10.004565 5.484525 32 H 2.384410 2.813620 6.520053 6.487261 7.122818 31 32 31 H 0.000000 32 H 4.475053 0.000000 Framework group C1[X(C10H13N5O4)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.086177 1.768603 0.256528 2 6 0 -0.727657 -1.819604 -0.480064 3 6 0 3.883913 -1.110519 0.852441 4 6 0 -2.560060 -0.821168 -0.093922 5 6 0 -3.881896 -0.393173 0.143270 6 6 0 -1.586157 0.180071 -0.123406 7 6 0 3.141284 -0.284048 -0.179887 8 6 0 2.852199 1.186462 0.242199 9 6 0 1.315792 1.188869 0.429665 10 6 0 0.906891 0.128563 -0.608270 11 7 0 -4.917101 -1.257335 0.203572 12 7 0 -4.120358 0.921786 0.314335 13 7 0 -1.792599 1.495720 0.053231 14 7 0 -2.003412 -2.067575 -0.305928 15 7 0 -0.405749 -0.476530 -0.382529 16 8 0 4.090374 -2.407897 0.320653 17 8 0 3.190257 2.101237 -0.783491 18 8 0 0.778848 2.458893 0.258008 19 8 0 1.863661 -0.895747 -0.440573 20 1 0 -3.326978 2.815219 0.406768 21 1 0 0.035725 -2.555235 -0.675248 22 1 0 4.841483 -0.609182 1.076248 23 1 0 3.290539 -1.140090 1.779872 24 1 0 3.717226 -0.267297 -1.114946 25 1 0 3.355062 1.455527 1.182276 26 1 0 1.094102 0.746093 1.417369 27 1 0 0.934066 0.576345 -1.613620 28 1 0 -5.844988 -0.901210 0.361275 29 1 0 -4.769089 -2.240318 0.048548 30 1 0 4.462746 -2.961720 1.022779 31 1 0 4.153128 2.209832 -0.776999 32 1 0 -0.202403 2.363346 0.238819 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7909206 0.2259673 0.1828266 311 basis functions, 584 primitive gaussians, 311 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1507.0415571735 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -963.510735792 A.U. after 13 cycles Convg = 0.6015D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.009402779 RMS 0.001554965 Step number 9 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.42D-01 RLast= 9.92D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00113 0.00266 0.00789 0.00994 0.01301 Eigenvalues --- 0.01379 0.01680 0.01887 0.02104 0.02173 Eigenvalues --- 0.02229 0.02244 0.02328 0.02366 0.02391 Eigenvalues --- 0.02561 0.02799 0.02900 0.03106 0.03629 Eigenvalues --- 0.04147 0.04184 0.05150 0.05292 0.05351 Eigenvalues --- 0.05579 0.05832 0.05991 0.06053 0.06099 Eigenvalues --- 0.06861 0.07831 0.09015 0.10356 0.11053 Eigenvalues --- 0.13694 0.14158 0.15563 0.15981 0.15997 Eigenvalues --- 0.16000 0.16002 0.16012 0.16356 0.16787 Eigenvalues --- 0.17061 0.18873 0.20133 0.22035 0.23252 Eigenvalues --- 0.23820 0.24252 0.24986 0.25011 0.25912 Eigenvalues --- 0.26143 0.27389 0.27549 0.28480 0.33868 Eigenvalues --- 0.34075 0.34257 0.34352 0.34522 0.34618 Eigenvalues --- 0.36931 0.38401 0.39077 0.39859 0.40266 Eigenvalues --- 0.41337 0.41797 0.43141 0.43507 0.44133 Eigenvalues --- 0.47266 0.49848 0.50415 0.51052 0.51250 Eigenvalues --- 0.51294 0.51667 0.53017 0.53668 0.54785 Eigenvalues --- 0.55498 0.61163 0.62817 0.64229 0.79367 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.513 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.79265 0.20735 Cosine: 0.513 > 0.500 Length: 1.950 GDIIS step was calculated using 2 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.13143202 RMS(Int)= 0.00389035 Iteration 2 RMS(Cart)= 0.00713803 RMS(Int)= 0.00015530 Iteration 3 RMS(Cart)= 0.00001530 RMS(Int)= 0.00015504 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015504 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52826 -0.00071 0.00001 -0.00090 -0.00089 2.52737 R2 2.52767 0.00167 0.00073 0.00088 0.00162 2.52929 R3 2.04925 0.00224 0.00053 0.00260 0.00313 2.05238 R4 2.47789 0.00097 0.00117 -0.00103 0.00016 2.47806 R5 2.61642 0.00123 -0.00045 0.00297 0.00253 2.61896 R6 2.03705 0.00144 0.00012 0.00212 0.00224 2.03929 R7 2.86607 0.00106 0.00062 0.00210 0.00272 2.86879 R8 2.67822 0.00049 -0.00031 0.00161 0.00129 2.67952 R9 2.08587 -0.00001 0.00012 -0.00028 -0.00017 2.08571 R10 2.08136 0.00027 0.00010 0.00023 0.00033 2.08169 R11 2.66357 0.00164 0.00051 0.00114 0.00164 2.66521 R12 2.64010 0.00169 -0.00008 0.00216 0.00205 2.64215 R13 2.61052 -0.00066 0.00007 -0.00049 -0.00042 2.61010 R14 2.55082 0.00088 -0.00027 0.00159 0.00132 2.55215 R15 2.54605 0.00079 0.00049 0.00070 0.00119 2.54723 R16 2.53868 0.00243 0.00067 0.00299 0.00366 2.54234 R17 2.59907 0.00529 0.00018 0.00426 0.00443 2.60350 R18 2.94223 -0.00034 0.00065 -0.00378 -0.00339 2.93884 R19 2.72176 0.00052 -0.00108 0.00460 0.00322 2.72499 R20 2.07554 -0.00002 0.00015 -0.00084 -0.00069 2.07485 R21 2.92493 -0.00191 0.00240 -0.01131 -0.00871 2.91621 R22 2.67457 0.00119 -0.00083 0.00439 0.00356 2.67813 R23 2.07785 -0.00019 0.00007 -0.00076 -0.00069 2.07716 R24 2.90843 0.00529 0.00353 0.00266 0.00645 2.91488 R25 2.62579 -0.00025 0.00154 -0.00669 -0.00515 2.62064 R26 2.08792 0.00028 -0.00034 0.00179 0.00145 2.08937 R27 2.76451 0.00254 0.00029 0.00298 0.00326 2.76777 R28 2.66762 -0.00057 -0.00255 0.00575 0.00330 2.67093 R29 2.08039 -0.00052 0.00052 -0.00225 -0.00173 2.07867 R30 1.90166 0.00190 0.00030 0.00183 0.00213 1.90379 R31 1.90121 0.00174 0.00028 0.00168 0.00196 1.90317 R32 1.83056 0.00017 0.00023 -0.00031 -0.00009 1.83047 R33 1.83114 0.00004 0.00027 -0.00065 -0.00038 1.83076 R34 1.86342 0.00031 0.00062 0.00062 0.00124 1.86465 A1 2.24592 -0.00118 -0.00194 0.00012 -0.00195 2.24398 A2 2.01889 0.00029 0.00101 -0.00108 -0.00021 2.01868 A3 2.01829 0.00090 0.00094 0.00131 0.00212 2.02041 A4 1.98264 0.00230 0.00067 0.00313 0.00377 1.98641 A5 2.19444 -0.00062 -0.00047 0.00175 0.00128 2.19572 A6 2.10608 -0.00169 -0.00024 -0.00502 -0.00525 2.10083 A7 1.89101 0.00040 0.00157 -0.00182 -0.00025 1.89075 A8 1.89156 -0.00066 -0.00060 -0.00272 -0.00331 1.88824 A9 1.90073 0.00038 -0.00064 0.00514 0.00449 1.90523 A10 1.94494 0.00002 0.00011 -0.00142 -0.00131 1.94363 A11 1.94965 0.00002 0.00038 0.00154 0.00191 1.95156 A12 1.88476 -0.00017 -0.00089 -0.00066 -0.00154 1.88322 A13 2.02604 0.00094 0.00015 0.00163 0.00177 2.02781 A14 2.31541 -0.00121 0.00046 -0.00295 -0.00247 2.31294 A15 1.94173 0.00027 -0.00065 0.00140 0.00064 1.94237 A16 2.13215 -0.00013 0.00072 -0.00174 -0.00102 2.13114 A17 2.07568 0.00118 0.00018 0.00236 0.00253 2.07821 A18 2.07535 -0.00106 -0.00090 -0.00062 -0.00151 2.07384 A19 2.20428 -0.00399 -0.00116 -0.00601 -0.00718 2.19710 A20 1.83395 0.00059 0.00125 0.00005 0.00117 1.83512 A21 2.24490 0.00340 -0.00008 0.00612 0.00604 2.25094 A22 2.00541 -0.00079 -0.00114 -0.00056 -0.00145 2.00396 A23 1.90298 0.00008 0.00021 -0.00316 -0.00252 1.90046 A24 1.90819 0.00033 -0.00005 0.00041 0.00020 1.90839 A25 1.86031 0.00067 0.00149 -0.00298 -0.00226 1.85805 A26 1.88994 0.00006 -0.00093 0.00533 0.00454 1.89448 A27 1.89393 -0.00035 0.00054 0.00101 0.00161 1.89555 A28 1.79118 0.00118 0.00384 -0.00919 -0.00586 1.78532 A29 1.94941 -0.00026 0.00055 -0.00264 -0.00204 1.94738 A30 1.95841 -0.00057 -0.00413 0.00918 0.00527 1.96368 A31 1.90061 -0.00049 0.00353 -0.01333 -0.00952 1.89109 A32 1.92841 -0.00052 -0.00328 0.00992 0.00668 1.93508 A33 1.93071 0.00064 -0.00020 0.00461 0.00432 1.93503 A34 1.75277 -0.00086 0.00398 -0.01476 -0.01068 1.74209 A35 1.94985 -0.00057 0.00045 0.00174 0.00219 1.95204 A36 1.88264 -0.00082 -0.00174 -0.00465 -0.00641 1.87623 A37 2.03052 0.00260 -0.00201 0.01792 0.01598 2.04650 A38 1.84780 0.00004 0.00351 -0.00279 0.00053 1.84833 A39 1.98143 -0.00056 -0.00339 -0.00026 -0.00366 1.97776 A40 2.00344 0.00592 0.00177 0.01200 0.01381 2.01725 A41 1.81286 0.00037 0.00548 -0.00274 0.00267 1.81553 A42 1.90613 -0.00076 -0.00095 0.00562 0.00461 1.91074 A43 1.86469 -0.00398 -0.00237 -0.00563 -0.00794 1.85676 A44 1.90848 -0.00098 -0.00113 -0.00021 -0.00149 1.90699 A45 1.96806 -0.00049 -0.00273 -0.00980 -0.01254 1.95552 A46 2.08012 0.00027 0.00035 0.00034 0.00069 2.08080 A47 2.10110 -0.00032 -0.00023 -0.00115 -0.00138 2.09971 A48 2.10083 0.00005 -0.00008 0.00049 0.00041 2.10124 A49 2.06627 -0.00037 0.00079 -0.00224 -0.00145 2.06482 A50 1.94808 0.00342 0.00198 0.00433 0.00632 1.95439 A51 1.81502 -0.00015 -0.00023 -0.00094 -0.00123 1.81379 A52 1.85129 -0.00301 -0.00106 -0.00317 -0.00428 1.84700 A53 2.21302 -0.00641 0.00460 -0.02226 -0.01760 2.19542 A54 2.21642 0.00940 -0.00303 0.02251 0.01947 2.23589 A55 1.88325 0.00043 0.00026 0.00163 0.00189 1.88514 A56 1.88066 0.00035 -0.00061 0.00369 0.00307 1.88373 A57 1.87379 -0.00097 0.00002 -0.01184 -0.01182 1.86197 A58 1.89078 -0.00032 -0.00087 0.01028 0.00819 1.89897 D1 -0.00768 0.00058 0.00268 0.01634 0.01896 0.01128 D2 -3.13467 -0.00023 0.00139 -0.01482 -0.01345 3.13507 D3 0.01508 -0.00064 -0.00233 -0.01812 -0.02048 -0.00539 D4 -3.14111 0.00016 -0.00104 0.01301 0.01195 -3.12916 D5 0.00999 -0.00019 -0.00400 -0.00238 -0.00637 0.00362 D6 -3.13910 -0.00053 0.00259 -0.02401 -0.02154 3.12254 D7 0.00008 -0.00030 0.00441 -0.01511 -0.01067 -0.01059 D8 -3.07009 -0.00049 -0.00877 0.02604 0.01698 -3.05311 D9 -3.13443 0.00002 -0.00181 0.00527 0.00357 -3.13087 D10 0.07858 -0.00018 -0.01499 0.04643 0.03121 0.10980 D11 -3.12588 0.00069 0.01264 0.04906 0.06147 -3.06441 D12 1.07087 0.00028 0.01133 0.05556 0.06714 1.13801 D13 -0.99715 0.00046 0.01059 0.05595 0.06654 -0.93061 D14 -1.01300 0.00056 0.01335 0.04469 0.05780 -0.95519 D15 -3.09943 0.00015 0.01204 0.05119 0.06347 -3.03596 D16 1.11573 0.00034 0.01130 0.05158 0.06288 1.17861 D17 1.03327 0.00020 0.01162 0.04521 0.05658 1.08986 D18 -1.05316 -0.00021 0.01030 0.05171 0.06225 -0.99091 D19 -3.12119 -0.00003 0.00956 0.05210 0.06166 -3.05953 D20 -3.01843 -0.00045 -0.00353 0.01094 0.00741 -3.01102 D21 1.18523 0.00010 -0.00387 0.01629 0.01243 1.19765 D22 -0.92473 0.00029 -0.00307 0.01706 0.01399 -0.91073 D23 -3.13567 -0.00014 -0.00063 -0.00457 -0.00519 -3.14086 D24 0.00693 -0.00022 -0.00112 -0.00611 -0.00720 -0.00027 D25 0.00058 0.00023 -0.00443 0.01733 0.01295 0.01353 D26 -3.14002 0.00015 -0.00492 0.01579 0.01094 -3.12907 D27 0.00163 0.00009 0.00143 0.00345 0.00480 0.00643 D28 -3.12897 -0.00051 -0.00252 -0.01115 -0.01362 3.14059 D29 -3.13574 -0.00019 0.00441 -0.01382 -0.00954 3.13791 D30 0.01684 -0.00079 0.00047 -0.02842 -0.02796 -0.01111 D31 3.13020 0.00027 0.00576 -0.00184 0.00388 3.13408 D32 -0.01655 0.00062 0.00211 0.01926 0.02135 0.00480 D33 -3.12521 0.00019 0.00326 0.00035 0.00362 -3.12159 D34 -0.03477 0.00011 0.00429 -0.00687 -0.00256 -0.03733 D35 0.01538 0.00028 0.00374 0.00189 0.00562 0.02100 D36 3.10582 0.00019 0.00478 -0.00532 -0.00056 3.10526 D37 -0.00444 -0.00007 -0.00068 -0.00242 -0.00310 -0.00754 D38 3.13812 -0.00015 -0.00115 -0.00392 -0.00504 3.13308 D39 -0.01155 0.00029 0.00015 0.00747 0.00768 -0.00387 D40 3.11646 0.00100 0.00501 0.02545 0.03049 -3.13624 D41 -0.01005 0.00065 -0.00273 0.02528 0.02249 0.01245 D42 3.05994 -0.00001 0.01053 -0.01839 -0.00804 3.05190 D43 -3.14031 0.00009 -0.00680 0.01032 0.00342 -3.13689 D44 -0.07032 -0.00056 0.00646 -0.03335 -0.02712 -0.09744 D45 -1.93153 0.00043 -0.03518 0.14324 0.10816 -1.82337 D46 2.31822 0.00046 -0.04178 0.16508 0.12334 2.44156 D47 0.13869 0.00024 -0.03881 0.15395 0.11511 0.25380 D48 0.17844 0.00053 -0.03456 0.13674 0.10246 0.28091 D49 -1.85499 0.00055 -0.04116 0.15858 0.11764 -1.73735 D50 2.24866 0.00033 -0.03819 0.14745 0.10941 2.35808 D51 2.21308 0.00049 -0.03363 0.13903 0.10544 2.31851 D52 0.17964 0.00052 -0.04023 0.16087 0.12061 0.30026 D53 -1.99989 0.00030 -0.03726 0.14974 0.11239 -1.88750 D54 2.47555 -0.00104 0.02106 -0.12452 -0.10334 2.37220 D55 0.30127 -0.00055 0.02139 -0.12008 -0.09869 0.20258 D56 -1.73070 -0.00080 0.02143 -0.12525 -0.10361 -1.83431 D57 -0.53881 0.00088 0.03466 -0.10229 -0.06748 -0.60629 D58 -2.70269 -0.00139 0.03439 -0.11543 -0.08098 -2.78367 D59 1.39113 0.00030 0.03960 -0.11293 -0.07322 1.31791 D60 1.52929 0.00097 0.03898 -0.11589 -0.07684 1.45245 D61 -0.63458 -0.00130 0.03870 -0.12902 -0.09034 -0.72493 D62 -2.82395 0.00039 0.04392 -0.12652 -0.08259 -2.90654 D63 -2.63001 0.00112 0.03892 -0.11255 -0.07349 -2.70350 D64 1.48930 -0.00115 0.03864 -0.12569 -0.08699 1.40231 D65 -0.70006 0.00055 0.04386 -0.12319 -0.07923 -0.77930 D66 -1.35493 0.00070 0.01072 -0.02993 -0.01943 -1.37436 D67 2.96241 -0.00030 0.00368 -0.00981 -0.00594 2.95647 D68 0.83993 0.00025 0.00558 -0.01635 -0.01073 0.82920 D69 2.77281 -0.00277 -0.02132 0.03181 0.01042 2.78323 D70 0.74341 -0.00116 -0.02292 0.03434 0.01132 0.75473 D71 -1.36032 -0.00040 -0.02228 0.04453 0.02224 -1.33808 D72 -1.40329 -0.00274 -0.01907 0.03294 0.01383 -1.38945 D73 2.85050 -0.00113 -0.02068 0.03547 0.01474 2.86524 D74 0.74676 -0.00038 -0.02004 0.04566 0.02565 0.77242 D75 0.81584 -0.00156 -0.02215 0.04337 0.02124 0.83708 D76 -1.21356 0.00005 -0.02375 0.04591 0.02214 -1.19142 D77 2.96589 0.00080 -0.02311 0.05610 0.03306 2.99895 D78 2.97800 0.00084 -0.02320 0.08724 0.06414 3.04213 D79 0.97972 0.00065 -0.02735 0.09325 0.06577 1.04550 D80 -1.17151 -0.00110 -0.02762 0.08223 0.05464 -1.11687 D81 -2.38056 0.00049 0.03461 -0.15923 -0.12461 -2.50517 D82 0.84699 0.00094 0.01873 -0.10812 -0.08934 0.75766 D83 -0.38111 0.00159 0.04079 -0.15971 -0.11899 -0.50010 D84 2.84644 0.00204 0.02490 -0.10861 -0.08372 2.76272 D85 1.75384 -0.00200 0.03547 -0.17510 -0.13964 1.61419 D86 -1.30180 -0.00155 0.01959 -0.12399 -0.10437 -1.40617 D87 -0.66408 0.00150 0.00088 0.05460 0.05555 -0.60853 D88 -2.78870 -0.00358 -0.00281 0.04489 0.04214 -2.74656 D89 1.39736 0.00056 0.00167 0.05470 0.05635 1.45371 Item Value Threshold Converged? Maximum Force 0.009403 0.002500 NO RMS Force 0.001555 0.001667 YES Maximum Displacement 0.488092 0.010000 NO RMS Displacement 0.132092 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.361339 0.000000 3 C 7.399094 4.842741 0.000000 4 C 2.668023 2.121059 6.416963 0.000000 5 C 2.305495 3.516926 7.697915 1.410369 0.000000 6 C 2.224686 2.204583 5.592605 1.398166 2.384182 7 C 6.559250 4.177780 1.518101 5.713891 7.013637 8 C 5.968603 4.745961 2.589427 5.791351 6.926298 9 C 4.437597 3.790178 3.400802 4.422813 5.461271 10 C 4.436672 2.537700 3.510213 3.640571 4.890825 11 N 3.536490 4.279911 8.699605 2.416143 1.350538 12 N 1.337429 4.436616 8.116158 2.377736 1.347938 13 N 1.338444 3.525674 6.155342 2.443353 2.814601 14 N 4.028382 1.311330 6.033180 1.381204 2.555400 15 N 3.564496 1.385892 4.445311 2.204414 3.521808 16 O 8.214879 4.963830 1.417939 6.810433 8.157327 17 O 6.418476 5.462127 3.711671 6.449212 7.542226 18 O 3.969705 4.627411 4.701258 4.737313 5.514389 19 O 5.661621 2.752499 2.408597 4.428000 5.785554 20 H 1.086073 5.393997 8.044616 3.753812 3.267673 21 H 5.419645 1.079147 4.437224 3.175699 4.549753 22 H 8.119721 5.891927 1.103709 7.379165 8.621853 23 H 6.881817 4.610373 1.101582 5.962492 7.160149 24 H 7.328390 4.754296 2.148097 6.421130 7.752175 25 H 6.487683 5.572919 2.655162 6.507603 7.570407 26 H 4.392060 3.766949 3.245351 4.289997 5.276897 27 H 4.714176 3.066327 4.205520 4.079569 5.265150 28 H 3.840582 5.266156 9.603459 3.319461 2.041401 29 H 4.352634 4.092727 8.660614 2.628767 2.052044 30 H 8.768327 5.547775 1.948889 7.331397 8.637075 31 H 7.367881 6.261897 3.798257 7.366141 8.485302 32 H 2.990548 4.323059 5.303995 4.032639 4.656602 6 7 8 9 10 6 C 0.000000 7 C 4.739857 0.000000 8 C 4.567270 1.555166 0.000000 9 C 3.131327 2.412842 1.543194 0.000000 10 C 2.556136 2.321826 2.360555 1.542489 0.000000 11 N 3.645455 8.105961 8.156855 6.727670 6.052569 12 N 2.683422 7.361742 6.984788 5.453012 5.199365 13 N 1.345348 5.244485 4.660145 3.137192 3.131324 14 N 2.294545 5.443115 5.889627 4.751342 3.656984 15 N 1.377711 3.553694 3.709916 2.544674 1.464641 16 O 6.212312 2.381023 3.800064 4.517490 4.200504 17 O 5.169969 2.459270 1.417205 2.401474 2.951221 18 O 3.341933 3.652829 2.428408 1.386783 2.502340 19 O 3.620612 1.442000 2.401799 2.330973 1.413394 20 H 3.210620 7.186761 6.393551 4.905772 5.155132 21 H 3.227237 3.889432 4.787942 4.151570 2.802179 22 H 6.456916 2.137479 2.776644 3.902675 4.304077 23 H 5.192366 2.148469 2.851232 3.241663 3.524453 24 H 5.473795 1.097965 2.170313 3.236894 2.941302 25 H 5.281784 2.221636 1.099188 2.190515 3.319985 26 H 3.139488 2.736565 2.151758 1.105646 2.129849 27 H 3.009133 2.797565 2.716486 2.172721 1.099983 28 H 4.425478 9.003683 8.958254 7.486346 6.914036 29 H 4.003268 8.132041 8.371592 7.028659 6.188935 30 H 6.812931 3.221062 4.518748 5.192375 4.986083 31 H 6.106222 2.766350 1.947405 3.239578 3.801577 32 H 2.659968 4.292129 3.267441 1.918973 2.668575 11 12 13 14 15 11 N 0.000000 12 N 2.322959 0.000000 13 N 4.164373 2.410868 0.000000 14 N 3.064289 3.716963 3.588383 0.000000 15 N 4.620135 4.038884 2.457519 2.260044 0.000000 16 O 9.015070 8.772587 6.999750 6.145999 4.944470 17 O 8.805323 7.510037 5.125711 6.603630 4.380859 18 O 6.853916 5.184855 2.792072 5.386159 3.251708 19 O 6.806996 6.292317 4.397448 4.038387 2.304503 20 H 4.377608 2.055806 2.057801 5.113433 4.482856 21 H 5.194208 5.512554 4.507748 2.130713 2.144175 22 H 9.673020 8.935508 6.865977 7.083043 5.374056 23 H 8.138645 7.552622 5.724195 5.668589 4.201311 24 H 8.823772 8.131036 5.998532 6.058909 4.232565 25 H 8.805905 7.544719 5.245771 6.664863 4.540471 26 H 6.487500 5.307498 3.211738 4.615249 2.670983 27 H 6.424477 5.511953 3.445855 4.125529 2.101934 28 H 1.007441 2.510473 4.716954 4.068380 5.512584 29 H 1.007115 3.239732 4.773641 2.788422 4.727751 30 H 9.433312 9.276119 7.604804 6.640238 5.607860 31 H 9.738698 8.466179 6.077597 7.449978 5.255573 32 H 6.005742 4.229753 1.868023 4.870579 2.952232 16 17 18 19 20 16 O 0.000000 17 O 4.741394 0.000000 18 O 5.867866 2.674153 0.000000 19 O 2.835841 3.229280 3.606052 0.000000 20 H 8.973173 6.741730 4.163963 6.437464 0.000000 21 H 4.280336 5.507471 5.178184 2.484032 6.435770 22 H 2.090179 3.748073 5.050415 3.351483 8.666541 23 H 2.094036 4.187970 4.539240 2.625727 7.522213 24 H 2.576322 2.466324 4.308166 2.072498 7.950488 25 H 4.028227 2.080039 2.876601 3.258725 6.814267 26 H 4.388817 3.327340 2.087930 2.591888 4.895867 27 H 4.813540 2.745691 2.690295 2.091557 5.362991 28 H 9.970714 9.578513 7.483425 7.737690 4.490477 29 H 8.817645 9.055937 7.323809 6.769740 5.270908 30 H 0.968645 5.553624 6.547938 3.653990 9.527103 31 H 4.783410 0.968798 3.546516 3.822188 7.665929 32 H 6.390026 3.579253 0.986732 3.938597 3.195172 21 22 23 24 25 21 H 0.000000 22 H 5.520032 0.000000 23 H 4.360110 1.782991 0.000000 24 H 4.325677 2.509719 3.055706 0.000000 25 H 5.625990 2.482501 2.768096 2.860017 0.000000 26 H 4.158953 3.795378 2.735529 3.756557 2.401347 27 H 3.286589 4.899573 4.425235 3.049429 3.784330 28 H 6.196790 10.551132 9.007250 9.738946 9.571110 29 H 4.865624 9.684532 8.135769 8.804475 9.059314 30 H 4.867080 2.388919 2.294018 3.499356 4.571746 31 H 6.197115 3.580481 4.423480 2.531283 2.250580 32 H 5.048286 5.779312 5.017379 5.000703 3.747024 26 27 28 29 30 26 H 0.000000 27 H 3.046794 0.000000 28 H 7.235645 7.257655 0.000000 29 H 6.779442 6.574866 1.748092 0.000000 30 H 4.894712 5.688018 10.377128 9.206335 0.000000 31 H 4.042949 3.612543 10.524471 9.962775 5.555032 32 H 2.350539 2.893176 6.581431 6.547745 7.046552 31 32 31 H 0.000000 32 H 4.488605 0.000000 Framework group C1[X(C10H13N5O4)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.051641 1.753354 0.463422 2 6 0 -0.746214 -1.771853 -0.667594 3 6 0 3.748019 -1.112131 1.011327 4 6 0 -2.555914 -0.796513 -0.145492 5 6 0 -3.868089 -0.381731 0.163204 6 6 0 -1.571669 0.196036 -0.114218 7 6 0 3.138875 -0.329743 -0.138213 8 6 0 2.881091 1.174598 0.160191 9 6 0 1.351656 1.212034 0.362364 10 6 0 0.925050 0.137787 -0.659044 11 7 0 -4.909795 -1.241244 0.169479 12 7 0 -4.092230 0.913182 0.463035 13 7 0 -1.768136 1.492185 0.188039 14 7 0 -2.022359 -2.020953 -0.497329 15 7 0 -0.399647 -0.448774 -0.443875 16 8 0 4.018092 -2.429183 0.560785 17 8 0 3.204062 1.989596 -0.953335 18 8 0 0.839732 2.489522 0.191702 19 8 0 1.858928 -0.905897 -0.468586 20 1 0 -3.281807 2.787007 0.704546 21 1 0 0.008159 -2.495725 -0.934969 22 1 0 4.672164 -0.597688 1.326727 23 1 0 3.049528 -1.106010 1.863123 24 1 0 3.793796 -0.404356 -1.016301 25 1 0 3.404052 1.520147 1.063143 26 1 0 1.137480 0.784286 1.359165 27 1 0 0.975730 0.556832 -1.674818 28 1 0 -5.832153 -0.894617 0.379343 29 1 0 -4.773320 -2.206985 -0.081517 30 1 0 4.294007 -2.956487 1.325046 31 1 0 4.166449 2.098984 -0.973720 32 1 0 -0.142410 2.410514 0.244581 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7754688 0.2265334 0.1854046 311 basis functions, 584 primitive gaussians, 311 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1506.9842883323 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -963.511667831 A.U. after 13 cycles Convg = 0.4510D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001646156 RMS 0.000471949 Step number 10 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.21D+00 RLast= 5.89D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00117 0.00266 0.00796 0.00816 0.01299 Eigenvalues --- 0.01379 0.01661 0.01888 0.02102 0.02176 Eigenvalues --- 0.02225 0.02268 0.02324 0.02372 0.02441 Eigenvalues --- 0.02712 0.02801 0.02903 0.03151 0.03502 Eigenvalues --- 0.04140 0.04196 0.05086 0.05308 0.05353 Eigenvalues --- 0.05531 0.05864 0.05982 0.06001 0.06073 Eigenvalues --- 0.07012 0.07865 0.09052 0.10234 0.11057 Eigenvalues --- 0.13727 0.14088 0.15564 0.15981 0.15990 Eigenvalues --- 0.15999 0.16000 0.16010 0.16154 0.16713 Eigenvalues --- 0.17106 0.19303 0.19859 0.22045 0.23228 Eigenvalues --- 0.23752 0.24242 0.24967 0.25010 0.25678 Eigenvalues --- 0.26131 0.27287 0.27547 0.28433 0.33841 Eigenvalues --- 0.34075 0.34257 0.34350 0.34522 0.34628 Eigenvalues --- 0.36851 0.38497 0.38948 0.39866 0.40242 Eigenvalues --- 0.41451 0.41737 0.43007 0.43307 0.44132 Eigenvalues --- 0.47392 0.49861 0.50393 0.51036 0.51236 Eigenvalues --- 0.51294 0.51657 0.53020 0.53420 0.54785 Eigenvalues --- 0.55518 0.61160 0.62631 0.64230 0.77662 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.301 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.21636 -0.21636 Cosine: 0.772 > 0.500 Length: 1.293 GDIIS step was calculated using 2 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.06721425 RMS(Int)= 0.00122792 Iteration 2 RMS(Cart)= 0.00236761 RMS(Int)= 0.00023741 Iteration 3 RMS(Cart)= 0.00000140 RMS(Int)= 0.00023741 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023741 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52737 0.00028 -0.00019 0.00089 0.00071 2.52809 R2 2.52929 0.00019 0.00035 0.00013 0.00050 2.52979 R3 2.05238 0.00107 0.00068 0.00343 0.00411 2.05649 R4 2.47806 0.00052 0.00003 0.00064 0.00067 2.47872 R5 2.61896 0.00049 0.00055 0.00174 0.00229 2.62125 R6 2.03929 0.00068 0.00048 0.00232 0.00281 2.04210 R7 2.86879 0.00093 0.00059 0.00370 0.00429 2.87308 R8 2.67952 0.00010 0.00028 0.00062 0.00090 2.68042 R9 2.08571 0.00020 -0.00004 0.00075 0.00071 2.08642 R10 2.08169 -0.00025 0.00007 -0.00082 -0.00074 2.08095 R11 2.66521 0.00036 0.00036 0.00089 0.00123 2.66644 R12 2.64215 0.00028 0.00044 0.00064 0.00107 2.64322 R13 2.61010 0.00032 -0.00009 0.00113 0.00104 2.61113 R14 2.55215 0.00037 0.00029 0.00133 0.00161 2.55376 R15 2.54723 0.00008 0.00026 0.00005 0.00031 2.54754 R16 2.54234 0.00045 0.00079 0.00088 0.00167 2.54401 R17 2.60350 0.00155 0.00096 0.00328 0.00425 2.60775 R18 2.93884 -0.00075 -0.00073 -0.00549 -0.00638 2.93246 R19 2.72499 0.00101 0.00070 0.00333 0.00383 2.72882 R20 2.07485 -0.00008 -0.00015 -0.00035 -0.00049 2.07436 R21 2.91621 -0.00091 -0.00188 -0.00645 -0.00821 2.90800 R22 2.67813 0.00050 0.00077 0.00227 0.00304 2.68117 R23 2.07716 -0.00034 -0.00015 -0.00119 -0.00134 2.07582 R24 2.91488 0.00136 0.00140 0.00537 0.00695 2.92183 R25 2.62064 0.00151 -0.00111 0.00396 0.00285 2.62349 R26 2.08937 -0.00004 0.00031 -0.00001 0.00030 2.08967 R27 2.76777 -0.00043 0.00071 -0.00303 -0.00233 2.76544 R28 2.67093 0.00019 0.00071 0.00303 0.00378 2.67471 R29 2.07867 -0.00038 -0.00037 -0.00183 -0.00221 2.07646 R30 1.90379 0.00081 0.00046 0.00195 0.00241 1.90620 R31 1.90317 0.00081 0.00042 0.00192 0.00234 1.90551 R32 1.83047 0.00016 -0.00002 0.00021 0.00019 1.83067 R33 1.83076 0.00018 -0.00008 0.00025 0.00016 1.83093 R34 1.86465 -0.00031 0.00027 -0.00168 -0.00142 1.86324 A1 2.24398 -0.00034 -0.00042 -0.00020 -0.00084 2.24314 A2 2.01868 0.00017 -0.00005 -0.00002 -0.00036 2.01832 A3 2.02041 0.00019 0.00046 0.00091 0.00108 2.02148 A4 1.98641 0.00060 0.00082 0.00228 0.00306 1.98947 A5 2.19572 -0.00020 0.00028 0.00017 0.00043 2.19616 A6 2.10083 -0.00040 -0.00114 -0.00257 -0.00372 2.09711 A7 1.89075 -0.00036 -0.00005 -0.00266 -0.00271 1.88804 A8 1.88824 0.00043 -0.00072 0.00385 0.00314 1.89138 A9 1.90523 -0.00011 0.00097 -0.00152 -0.00055 1.90468 A10 1.94363 0.00001 -0.00028 0.00082 0.00054 1.94417 A11 1.95156 0.00018 0.00041 0.00061 0.00102 1.95258 A12 1.88322 -0.00013 -0.00033 -0.00101 -0.00134 1.88188 A13 2.02781 0.00022 0.00038 0.00018 0.00053 2.02834 A14 2.31294 -0.00039 -0.00053 -0.00103 -0.00158 2.31136 A15 1.94237 0.00017 0.00014 0.00101 0.00111 1.94348 A16 2.13114 0.00009 -0.00022 0.00003 -0.00020 2.13094 A17 2.07821 0.00024 0.00055 0.00107 0.00162 2.07983 A18 2.07384 -0.00033 -0.00033 -0.00110 -0.00144 2.07240 A19 2.19710 -0.00079 -0.00155 -0.00161 -0.00317 2.19394 A20 1.83512 0.00018 0.00025 0.00035 0.00058 1.83570 A21 2.25094 0.00061 0.00131 0.00124 0.00253 2.25347 A22 2.00396 -0.00026 -0.00031 -0.00180 -0.00171 2.00225 A23 1.90046 0.00099 -0.00054 0.00550 0.00539 1.90586 A24 1.90839 -0.00068 0.00004 -0.00927 -0.00944 1.89895 A25 1.85805 -0.00059 -0.00049 -0.00044 -0.00192 1.85613 A26 1.89448 0.00078 0.00098 0.00795 0.00908 1.90356 A27 1.89555 -0.00024 0.00035 -0.00173 -0.00116 1.89439 A28 1.78532 0.00141 -0.00127 0.00737 0.00514 1.79047 A29 1.94738 -0.00058 -0.00044 -0.00226 -0.00251 1.94487 A30 1.96368 -0.00043 0.00114 -0.00432 -0.00287 1.96081 A31 1.89109 -0.00052 -0.00206 -0.00507 -0.00682 1.88427 A32 1.93508 -0.00037 0.00144 0.00115 0.00289 1.93797 A33 1.93503 0.00052 0.00093 0.00323 0.00398 1.93901 A34 1.74209 -0.00065 -0.00231 0.00286 -0.00010 1.74200 A35 1.95204 0.00095 0.00047 0.00849 0.00929 1.96133 A36 1.87623 -0.00035 -0.00139 -0.00343 -0.00476 1.87147 A37 2.04650 -0.00000 0.00346 -0.00365 0.00007 2.04657 A38 1.84833 0.00059 0.00011 0.00734 0.00748 1.85581 A39 1.97776 -0.00057 -0.00079 -0.01020 -0.01110 1.96666 A40 2.01725 0.00003 0.00299 -0.00585 -0.00255 2.01470 A41 1.81553 0.00029 0.00058 0.01324 0.01319 1.82872 A42 1.91074 0.00030 0.00100 0.00308 0.00409 1.91483 A43 1.85676 -0.00013 -0.00172 0.00152 0.00011 1.85687 A44 1.90699 -0.00003 -0.00032 -0.00430 -0.00478 1.90221 A45 1.95552 -0.00049 -0.00271 -0.00749 -0.01017 1.94535 A46 2.08080 0.00012 0.00015 0.00072 0.00086 2.08166 A47 2.09971 -0.00015 -0.00030 -0.00127 -0.00158 2.09813 A48 2.10124 0.00002 0.00009 0.00022 0.00030 2.10154 A49 2.06482 -0.00010 -0.00031 -0.00086 -0.00112 2.06370 A50 1.95439 0.00077 0.00137 0.00157 0.00300 1.95739 A51 1.81379 -0.00021 -0.00027 -0.00141 -0.00172 1.81207 A52 1.84700 -0.00075 -0.00093 -0.00223 -0.00320 1.84380 A53 2.19542 -0.00090 -0.00381 -0.00339 -0.00721 2.18820 A54 2.23589 0.00165 0.00421 0.00548 0.00964 2.24553 A55 1.88514 0.00012 0.00041 0.00139 0.00180 1.88694 A56 1.88373 0.00013 0.00066 0.00156 0.00222 1.88595 A57 1.86197 -0.00088 -0.00256 -0.00935 -0.01190 1.85006 A58 1.89897 0.00002 0.00177 0.00903 0.00882 1.90779 D1 0.01128 -0.00045 0.00410 -0.02172 -0.01762 -0.00634 D2 3.13507 0.00054 -0.00291 0.02804 0.02511 -3.12301 D3 -0.00539 0.00037 -0.00443 0.01952 0.01508 0.00969 D4 -3.12916 -0.00062 0.00258 -0.03027 -0.02770 3.12632 D5 0.00362 0.00032 -0.00138 0.01517 0.01381 0.01743 D6 3.12254 0.00020 -0.00466 0.00896 0.00423 3.12677 D7 -0.01059 -0.00018 -0.00231 -0.01010 -0.01240 -0.02299 D8 -3.05311 -0.00033 0.00367 -0.00903 -0.00553 -3.05864 D9 -3.13087 -0.00007 0.00077 -0.00429 -0.00347 -3.13434 D10 0.10980 -0.00022 0.00675 -0.00323 0.00340 0.11320 D11 -3.06441 -0.00023 0.01330 0.00081 0.01377 -3.05064 D12 1.13801 -0.00001 0.01453 -0.00143 0.01346 1.15147 D13 -0.93061 0.00009 0.01440 0.00282 0.01720 -0.91341 D14 -0.95519 -0.00018 0.01251 0.00250 0.01467 -0.94052 D15 -3.03596 0.00004 0.01373 0.00027 0.01436 -3.02160 D16 1.17861 0.00014 0.01360 0.00452 0.01810 1.19671 D17 1.08986 -0.00015 0.01224 0.00262 0.01452 1.10438 D18 -0.99091 0.00006 0.01347 0.00039 0.01421 -0.97670 D19 -3.05953 0.00016 0.01334 0.00464 0.01796 -3.04157 D20 -3.01102 0.00022 0.00160 0.00599 0.00760 -3.00342 D21 1.19765 -0.00008 0.00269 0.00244 0.00513 1.20278 D22 -0.91073 -0.00004 0.00303 0.00273 0.00576 -0.90497 D23 -3.14086 0.00016 -0.00112 0.00785 0.00673 -3.13412 D24 -0.00027 0.00008 -0.00156 0.00258 0.00104 0.00077 D25 0.01353 -0.00021 0.00280 -0.01051 -0.00767 0.00586 D26 -3.12907 -0.00030 0.00237 -0.01578 -0.01337 3.14075 D27 0.00643 -0.00015 0.00104 -0.00403 -0.00303 0.00340 D28 3.14059 -0.00006 -0.00295 -0.00550 -0.00844 3.13216 D29 3.13791 0.00014 -0.00206 0.01048 0.00837 -3.13691 D30 -0.01111 0.00023 -0.00605 0.00901 0.00296 -0.00815 D31 3.13408 0.00003 0.00084 0.00296 0.00378 3.13786 D32 0.00480 -0.00033 0.00462 -0.01471 -0.01009 -0.00529 D33 -3.12159 0.00014 0.00078 0.00378 0.00457 -3.11702 D34 -0.03733 -0.00001 -0.00055 -0.00274 -0.00328 -0.04062 D35 0.02100 0.00023 0.00122 0.00904 0.01025 0.03125 D36 3.10526 0.00008 -0.00012 0.00252 0.00239 3.10765 D37 -0.00754 0.00018 -0.00067 0.00864 0.00798 0.00044 D38 3.13308 0.00010 -0.00109 0.00354 0.00247 3.13555 D39 -0.00387 -0.00005 0.00166 -0.00578 -0.00408 -0.00795 D40 -3.13624 -0.00015 0.00660 -0.00394 0.00266 -3.13357 D41 0.01245 -0.00004 0.00487 0.00023 0.00506 0.01751 D42 3.05190 -0.00008 -0.00174 -0.00156 -0.00343 3.04846 D43 -3.13689 0.00004 0.00074 -0.00133 -0.00063 -3.13752 D44 -0.09744 -0.00000 -0.00587 -0.00312 -0.00913 -0.10656 D45 -1.82337 -0.00035 0.02340 0.02994 0.05333 -1.77004 D46 2.44156 -0.00026 0.02669 0.03279 0.05953 2.50109 D47 0.25380 -0.00016 0.02491 0.03362 0.05843 0.31224 D48 0.28091 0.00031 0.02217 0.03546 0.05772 0.33862 D49 -1.73735 0.00040 0.02545 0.03831 0.06392 -1.67343 D50 2.35808 0.00051 0.02367 0.03914 0.06282 2.42090 D51 2.31851 0.00011 0.02281 0.03719 0.05990 2.37841 D52 0.30026 0.00020 0.02610 0.04003 0.06610 0.36636 D53 -1.88750 0.00031 0.02432 0.04087 0.06500 -1.82250 D54 2.37220 -0.00045 -0.02236 -0.05964 -0.08196 2.29024 D55 0.20258 -0.00035 -0.02135 -0.06044 -0.08189 0.12069 D56 -1.83431 -0.00083 -0.02242 -0.06863 -0.09090 -1.92522 D57 -0.60629 0.00020 -0.01460 0.00077 -0.01364 -0.61993 D58 -2.78367 0.00013 -0.01752 -0.00081 -0.01825 -2.80192 D59 1.31791 0.00047 -0.01584 0.00889 -0.00695 1.31095 D60 1.45245 0.00001 -0.01663 -0.00031 -0.01686 1.43559 D61 -0.72493 -0.00006 -0.01955 -0.00189 -0.02147 -0.74640 D62 -2.90654 0.00028 -0.01787 0.00780 -0.01017 -2.91671 D63 -2.70350 0.00007 -0.01590 0.00110 -0.01459 -2.71809 D64 1.40231 0.00001 -0.01882 -0.00048 -0.01921 1.38310 D65 -0.77930 0.00035 -0.01714 0.00922 -0.00791 -0.78721 D66 -1.37436 0.00087 -0.00420 0.03049 0.02587 -1.34849 D67 2.95647 -0.00022 -0.00129 0.02569 0.02483 2.98130 D68 0.82920 0.00025 -0.00232 0.02556 0.02323 0.85243 D69 2.78323 -0.00068 0.00225 -0.03058 -0.02844 2.75479 D70 0.75473 -0.00072 0.00245 -0.03812 -0.03594 0.71879 D71 -1.33808 -0.00045 0.00481 -0.03819 -0.03341 -1.37149 D72 -1.38945 0.00004 0.00299 -0.01994 -0.01698 -1.40643 D73 2.86524 -0.00000 0.00319 -0.02748 -0.02448 2.84075 D74 0.77242 0.00027 0.00555 -0.02755 -0.02195 0.75047 D75 0.83708 -0.00023 0.00460 -0.03013 -0.02548 0.81160 D76 -1.19142 -0.00027 0.00479 -0.03768 -0.03298 -1.22440 D77 2.99895 -0.00000 0.00715 -0.03774 -0.03045 2.96850 D78 3.04213 0.00025 0.01388 0.04381 0.05750 3.09963 D79 1.04550 0.00039 0.01423 0.03616 0.05059 1.09608 D80 -1.11687 0.00008 0.01182 0.03818 0.05000 -1.06687 D81 -2.50517 0.00018 -0.02696 -0.01146 -0.03823 -2.54339 D82 0.75766 0.00018 -0.01933 -0.00956 -0.02869 0.72897 D83 -0.50010 0.00046 -0.02575 0.00272 -0.02325 -0.52335 D84 2.76272 0.00046 -0.01811 0.00463 -0.01370 2.74902 D85 1.61419 -0.00022 -0.03021 -0.00773 -0.03793 1.57627 D86 -1.40617 -0.00022 -0.02258 -0.00583 -0.02838 -1.43455 D87 -0.60853 0.00060 0.01202 0.06186 0.07425 -0.53428 D88 -2.74656 0.00048 0.00912 0.06112 0.07037 -2.67619 D89 1.45371 0.00088 0.01219 0.06963 0.08177 1.53548 Item Value Threshold Converged? Maximum Force 0.001646 0.002500 YES RMS Force 0.000472 0.001667 YES Maximum Displacement 0.236623 0.010000 NO RMS Displacement 0.067561 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.363724 0.000000 3 C 7.293940 4.794593 0.000000 4 C 2.669306 2.120347 6.324117 0.000000 5 C 2.305188 3.516742 7.587718 1.411018 0.000000 6 C 2.227888 2.204670 5.506834 1.398732 2.385605 7 C 6.549076 4.168957 1.520369 5.696664 6.993400 8 C 5.971168 4.738241 2.587057 5.784370 6.920137 9 C 4.437574 3.798237 3.368843 4.426791 5.463988 10 C 4.452013 2.532972 3.491591 3.643831 4.897304 11 N 3.536631 4.279633 8.584614 2.417325 1.351392 12 N 1.337806 4.438397 8.000273 2.379569 1.348102 13 N 1.338706 3.527405 6.064251 2.442665 2.812994 14 N 4.030726 1.311683 5.957967 1.381753 2.555609 15 N 3.570104 1.387106 4.384935 2.207134 3.525367 16 O 8.135276 4.934572 1.418418 6.738684 8.068064 17 O 6.461563 5.434163 3.728143 6.449944 7.556242 18 O 4.003320 4.638748 4.676666 4.760291 5.542721 19 O 5.670168 2.751234 2.416731 4.427700 5.785666 20 H 1.088248 5.398666 7.930759 3.757197 3.269388 21 H 5.423387 1.080633 4.420219 3.176736 4.551298 22 H 8.001229 5.845034 1.104084 7.281039 8.501885 23 H 6.706757 4.521876 1.101189 5.808955 6.982823 24 H 7.380774 4.774733 2.142949 6.451383 7.785388 25 H 6.471226 5.575624 2.656359 6.498444 7.556253 26 H 4.341085 3.789014 3.190113 4.278417 5.252003 27 H 4.749222 3.042511 4.227164 4.081121 5.276952 28 H 3.841723 5.267332 9.483332 3.322126 2.043715 29 H 4.353213 4.090549 8.552556 2.628884 2.052932 30 H 8.637183 5.491766 1.950588 7.214684 8.493827 31 H 7.410996 6.224679 3.826662 7.360584 8.494312 32 H 3.027230 4.346865 5.252438 4.066556 4.693620 6 7 8 9 10 6 C 0.000000 7 C 4.728061 0.000000 8 C 4.562261 1.551792 0.000000 9 C 3.131036 2.411811 1.538849 0.000000 10 C 2.562988 2.332416 2.359956 1.546168 0.000000 11 N 3.647480 8.082196 8.149068 6.731921 6.057715 12 N 2.686995 7.345055 6.983177 5.454481 5.211907 13 N 1.346234 5.238289 4.662555 3.134791 3.147119 14 N 2.296335 5.426743 5.881083 4.758934 3.656433 15 N 1.379960 3.544664 3.700790 2.544739 1.463409 16 O 6.151802 2.380942 3.795791 4.502402 4.201207 17 O 5.179298 2.455632 1.418812 2.393241 2.933440 18 O 3.362861 3.659848 2.433506 1.388289 2.506857 19 O 3.624034 1.444029 2.398910 2.347421 1.415395 20 H 3.215696 7.176440 6.396557 4.901093 5.174712 21 H 3.228244 3.883690 4.778389 4.160821 2.791762 22 H 6.366026 2.142070 2.771351 3.858991 4.287978 23 H 5.045331 2.149756 2.855211 3.193723 3.472243 24 H 5.514642 1.097703 2.173909 3.259927 2.990785 25 H 5.270240 2.216055 1.098477 2.188228 3.323480 26 H 3.112894 2.728938 2.144482 1.105804 2.138904 27 H 3.022422 2.840956 2.737898 2.178098 1.098816 28 H 4.429219 8.981052 8.953038 7.491707 6.922113 29 H 4.004223 8.106666 8.361272 7.033401 6.190093 30 H 6.712615 3.222130 4.517182 5.166227 4.971298 31 H 6.111410 2.752250 1.950372 3.235102 3.780162 32 H 2.691315 4.294763 3.265297 1.911581 2.684253 11 12 13 14 15 11 N 0.000000 12 N 2.322849 0.000000 13 N 4.163585 2.410957 0.000000 14 N 3.063856 3.718681 3.589921 0.000000 15 N 4.623961 4.044577 2.461835 2.263615 0.000000 16 O 8.917800 8.680028 6.935713 6.087956 4.908259 17 O 8.814637 7.543543 5.163483 6.586597 4.366290 18 O 6.883055 5.218165 2.822028 5.404956 3.261125 19 O 6.804814 6.296876 4.406995 4.035545 2.305186 20 H 4.379306 2.057672 2.060479 5.117911 4.490286 21 H 5.195618 5.515850 4.510692 2.132557 2.144257 22 H 9.547392 8.806294 6.764973 7.006264 5.313569 23 H 7.958113 7.364828 5.567228 5.543326 4.092465 24 H 8.850355 8.175159 6.053029 6.078245 4.266492 25 H 8.792034 7.527356 5.230617 6.661886 4.533805 26 H 6.468981 5.265747 3.158348 4.625053 2.668347 27 H 6.431981 5.539651 3.482579 4.113181 2.096524 28 H 1.008719 2.511242 4.717578 4.069298 5.518150 29 H 1.008353 3.240453 4.772748 2.785931 4.729915 30 H 9.278217 9.126459 7.497183 6.543708 5.543569 31 H 9.741434 8.497659 6.114255 7.423329 5.235278 32 H 6.043824 4.268154 1.904906 4.901907 2.973184 16 17 18 19 20 16 O 0.000000 17 O 4.747580 0.000000 18 O 5.858740 2.683269 0.000000 19 O 2.849849 3.189558 3.617932 0.000000 20 H 8.886216 6.801444 4.198158 6.447360 0.000000 21 H 4.280563 5.461119 5.183813 2.478893 6.441695 22 H 2.091265 3.786273 5.015019 3.359362 8.535457 23 H 2.094856 4.201149 4.494516 2.627711 7.335148 24 H 2.559547 2.482178 4.347299 2.073215 8.008594 25 H 4.021930 2.083668 2.875388 3.273012 6.789111 26 H 4.357897 3.320265 2.081849 2.633058 4.826274 27 H 4.852763 2.748242 2.691065 2.085363 5.413319 28 H 9.868369 9.596353 7.516051 7.737731 4.492769 29 H 8.724936 9.053395 7.349578 6.764321 5.273513 30 H 0.968747 5.567795 6.525949 3.664585 9.384664 31 H 4.786821 0.968885 3.561486 3.772385 7.727896 32 H 6.363615 3.597268 0.985982 3.956790 3.226499 21 22 23 24 25 21 H 0.000000 22 H 5.505372 0.000000 23 H 4.319428 1.782106 0.000000 24 H 4.331797 2.513878 3.051045 0.000000 25 H 5.634425 2.461264 2.802591 2.837831 0.000000 26 H 4.197213 3.713191 2.664425 3.761727 2.397652 27 H 3.247882 4.934438 4.404033 3.151557 3.803314 28 H 6.199550 10.417935 8.819126 9.769799 9.557030 29 H 4.864953 9.567934 7.967675 8.823167 9.047623 30 H 4.852635 2.393285 2.294785 3.485768 4.573919 31 H 6.138604 3.643837 4.461395 2.509162 2.264381 32 H 5.067412 5.712788 4.927539 5.048804 3.728554 26 27 28 29 30 26 H 0.000000 27 H 3.053113 0.000000 28 H 7.213098 7.270893 0.000000 29 H 6.771081 6.572430 1.750426 0.000000 30 H 4.847693 5.712491 10.212976 9.058917 0.000000 31 H 4.041200 3.610681 10.536891 9.951591 5.577168 32 H 2.314908 2.914293 6.621364 6.584164 6.995532 31 32 31 H 0.000000 32 H 4.508972 0.000000 Framework group C1[X(C10H13N5O4)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.033999 1.748475 0.534247 2 6 0 -0.746195 -1.736737 -0.754680 3 6 0 3.640110 -1.141439 1.087622 4 6 0 -2.546299 -0.778585 -0.173784 5 6 0 -3.853298 -0.375752 0.173277 6 6 0 -1.559690 0.211417 -0.119474 7 6 0 3.134276 -0.355310 -0.111401 8 6 0 2.895515 1.154451 0.156314 9 6 0 1.368015 1.227080 0.328142 10 6 0 0.936068 0.156131 -0.700024 11 7 0 -4.894770 -1.236906 0.169850 12 7 0 -4.073369 0.906221 0.527526 13 7 0 -1.753881 1.495489 0.235203 14 7 0 -2.019139 -1.993085 -0.569173 15 7 0 -0.390083 -0.423727 -0.484030 16 8 0 3.924493 -2.464113 0.661513 17 8 0 3.247069 1.942620 -0.969841 18 8 0 0.876816 2.513412 0.150885 19 8 0 1.865055 -0.898805 -0.534384 20 1 0 -3.255910 2.767844 0.843970 21 1 0 0.005118 -2.451188 -1.059405 22 1 0 4.544020 -0.640331 1.476002 23 1 0 2.876406 -1.121155 1.880693 24 1 0 3.852373 -0.464361 -0.934442 25 1 0 3.411175 1.504900 1.060710 26 1 0 1.130673 0.813746 1.325953 27 1 0 0.981658 0.576395 -1.714271 28 1 0 -5.815477 -0.898305 0.404717 29 1 0 -4.761210 -2.193592 -0.119443 30 1 0 4.125304 -2.996506 1.445543 31 1 0 4.212710 2.018079 -0.993945 32 1 0 -0.102624 2.445215 0.241477 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7634746 0.2279981 0.1873376 311 basis functions, 584 primitive gaussians, 311 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1507.2851069636 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -963.512078283 A.U. after 12 cycles Convg = 0.8404D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002946658 RMS 0.000551231 Step number 11 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.13D+00 RLast= 3.23D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00106 0.00259 0.00429 0.00850 0.01292 Eigenvalues --- 0.01376 0.01659 0.01874 0.02100 0.02169 Eigenvalues --- 0.02235 0.02321 0.02334 0.02374 0.02602 Eigenvalues --- 0.02780 0.02902 0.03112 0.03413 0.03528 Eigenvalues --- 0.04118 0.04258 0.05126 0.05327 0.05390 Eigenvalues --- 0.05458 0.05910 0.05990 0.06015 0.06102 Eigenvalues --- 0.07053 0.07750 0.09172 0.10284 0.11044 Eigenvalues --- 0.13729 0.14013 0.15565 0.15981 0.15999 Eigenvalues --- 0.16000 0.16005 0.16010 0.16333 0.16838 Eigenvalues --- 0.17498 0.19107 0.20023 0.22014 0.23245 Eigenvalues --- 0.23715 0.24237 0.24980 0.25010 0.25571 Eigenvalues --- 0.26121 0.27343 0.27607 0.28409 0.33871 Eigenvalues --- 0.34074 0.34256 0.34377 0.34522 0.34642 Eigenvalues --- 0.37508 0.38542 0.39090 0.39891 0.40536 Eigenvalues --- 0.41381 0.41669 0.43151 0.43494 0.44132 Eigenvalues --- 0.47448 0.49866 0.50472 0.51052 0.51248 Eigenvalues --- 0.51294 0.51736 0.53024 0.53692 0.54796 Eigenvalues --- 0.55440 0.61166 0.62858 0.64254 0.89000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.910 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.20555 -0.20555 Cosine: 0.910 > 0.500 Length: 1.098 GDIIS step was calculated using 2 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.08023584 RMS(Int)= 0.00209468 Iteration 2 RMS(Cart)= 0.00454087 RMS(Int)= 0.00041048 Iteration 3 RMS(Cart)= 0.00000670 RMS(Int)= 0.00041046 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041046 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52809 0.00033 0.00015 0.00123 0.00141 2.52950 R2 2.52979 -0.00048 0.00010 -0.00076 -0.00063 2.52916 R3 2.05649 -0.00044 0.00084 0.00166 0.00250 2.05899 R4 2.47872 0.00004 0.00014 0.00029 0.00043 2.47915 R5 2.62125 -0.00039 0.00047 0.00105 0.00152 2.62277 R6 2.04210 -0.00035 0.00058 0.00110 0.00167 2.04377 R7 2.87308 0.00046 0.00088 0.00476 0.00564 2.87872 R8 2.68042 -0.00036 0.00019 0.00009 0.00028 2.68070 R9 2.08642 -0.00005 0.00015 0.00013 0.00028 2.08670 R10 2.08095 -0.00003 -0.00015 -0.00050 -0.00065 2.08030 R11 2.66644 -0.00046 0.00025 -0.00002 0.00021 2.66664 R12 2.64322 -0.00071 0.00022 -0.00034 -0.00016 2.64307 R13 2.61113 0.00037 0.00021 0.00088 0.00109 2.61223 R14 2.55376 -0.00031 0.00033 0.00074 0.00107 2.55483 R15 2.54754 -0.00013 0.00006 -0.00037 -0.00030 2.54724 R16 2.54401 -0.00052 0.00034 -0.00019 0.00015 2.54417 R17 2.60775 -0.00116 0.00087 0.00194 0.00281 2.61056 R18 2.93246 -0.00084 -0.00131 -0.01025 -0.01179 2.92067 R19 2.72882 0.00018 0.00079 0.00318 0.00359 2.73241 R20 2.07436 -0.00009 -0.00010 -0.00060 -0.00070 2.07366 R21 2.90800 0.00006 -0.00169 -0.00889 -0.01035 2.89765 R22 2.68117 0.00000 0.00062 0.00303 0.00365 2.68482 R23 2.07582 0.00014 -0.00028 -0.00042 -0.00070 2.07513 R24 2.92183 -0.00154 0.00143 0.00156 0.00335 2.92518 R25 2.62349 0.00095 0.00059 0.00485 0.00544 2.62893 R26 2.08967 -0.00033 0.00006 -0.00088 -0.00082 2.08884 R27 2.76544 -0.00029 -0.00048 -0.00188 -0.00236 2.76309 R28 2.67471 -0.00080 0.00078 0.00267 0.00344 2.67815 R29 2.07646 0.00004 -0.00045 -0.00190 -0.00235 2.07411 R30 1.90620 -0.00040 0.00050 0.00078 0.00128 1.90748 R31 1.90551 -0.00030 0.00048 0.00089 0.00137 1.90688 R32 1.83067 0.00003 0.00004 0.00018 0.00022 1.83088 R33 1.83093 0.00019 0.00003 0.00049 0.00052 1.83145 R34 1.86324 0.00002 -0.00029 -0.00186 -0.00215 1.86109 A1 2.24314 0.00006 -0.00017 0.00034 -0.00009 2.24305 A2 2.01832 0.00010 -0.00007 0.00029 -0.00016 2.01816 A3 2.02148 -0.00013 0.00022 0.00045 0.00030 2.02178 A4 1.98947 -0.00057 0.00063 0.00083 0.00143 1.99090 A5 2.19616 0.00013 0.00009 -0.00003 0.00004 2.19620 A6 2.09711 0.00045 -0.00076 -0.00047 -0.00125 2.09587 A7 1.88804 -0.00035 -0.00056 -0.00421 -0.00477 1.88327 A8 1.89138 0.00026 0.00065 0.00337 0.00401 1.89540 A9 1.90468 0.00018 -0.00011 0.00219 0.00207 1.90675 A10 1.94417 -0.00001 0.00011 -0.00081 -0.00069 1.94348 A11 1.95258 -0.00002 0.00021 -0.00029 -0.00008 1.95251 A12 1.88188 -0.00004 -0.00028 -0.00001 -0.00029 1.88158 A13 2.02834 -0.00016 0.00011 0.00015 0.00021 2.02855 A14 2.31136 0.00028 -0.00032 -0.00098 -0.00129 2.31008 A15 1.94348 -0.00012 0.00023 0.00083 0.00106 1.94454 A16 2.13094 0.00007 -0.00004 -0.00029 -0.00033 2.13060 A17 2.07983 -0.00032 0.00033 0.00022 0.00055 2.08038 A18 2.07240 0.00025 -0.00030 0.00008 -0.00022 2.07219 A19 2.19394 0.00095 -0.00065 -0.00000 -0.00066 2.19327 A20 1.83570 0.00005 0.00012 -0.00010 0.00001 1.83571 A21 2.25347 -0.00099 0.00052 0.00012 0.00065 2.25412 A22 2.00225 -0.00008 -0.00035 -0.00050 -0.00009 2.00216 A23 1.90586 0.00039 0.00111 0.00529 0.00710 1.91296 A24 1.89895 -0.00022 -0.00194 -0.00735 -0.00969 1.88926 A25 1.85613 -0.00028 -0.00040 -0.00269 -0.00480 1.85134 A26 1.90356 0.00043 0.00187 0.01126 0.01336 1.91692 A27 1.89439 -0.00025 -0.00024 -0.00626 -0.00606 1.88832 A28 1.79047 -0.00027 0.00106 -0.00185 -0.00229 1.78817 A29 1.94487 -0.00005 -0.00052 -0.00049 -0.00074 1.94413 A30 1.96081 0.00016 -0.00059 -0.00100 -0.00104 1.95977 A31 1.88427 0.00018 -0.00140 -0.00423 -0.00521 1.87906 A32 1.93797 0.00011 0.00059 0.00470 0.00580 1.94377 A33 1.93901 -0.00014 0.00082 0.00247 0.00298 1.94200 A34 1.74200 0.00031 -0.00002 0.00311 0.00208 1.74407 A35 1.96133 0.00056 0.00191 0.00714 0.00958 1.97090 A36 1.87147 0.00016 -0.00098 0.00217 0.00126 1.87273 A37 2.04657 -0.00129 0.00001 -0.01062 -0.01013 2.03645 A38 1.85581 0.00028 0.00154 0.00667 0.00822 1.86403 A39 1.96666 0.00008 -0.00228 -0.00653 -0.00900 1.95766 A40 2.01470 -0.00257 -0.00053 -0.01501 -0.01504 1.99966 A41 1.82872 -0.00013 0.00271 0.00978 0.01132 1.84003 A42 1.91483 0.00051 0.00084 0.00378 0.00473 1.91956 A43 1.85687 0.00156 0.00002 0.00427 0.00496 1.86182 A44 1.90221 0.00079 -0.00098 0.00280 0.00160 1.90382 A45 1.94535 -0.00016 -0.00209 -0.00576 -0.00770 1.93765 A46 2.08166 -0.00005 0.00018 0.00019 0.00034 2.08200 A47 2.09813 0.00005 -0.00032 -0.00081 -0.00116 2.09697 A48 2.10154 -0.00001 0.00006 0.00003 0.00006 2.10160 A49 2.06370 0.00016 -0.00023 -0.00061 -0.00075 2.06295 A50 1.95739 -0.00068 0.00062 0.00005 0.00074 1.95813 A51 1.81207 -0.00000 -0.00035 -0.00063 -0.00100 1.81107 A52 1.84380 0.00066 -0.00066 -0.00070 -0.00137 1.84244 A53 2.18820 0.00231 -0.00148 -0.00135 -0.00283 2.18538 A54 2.24553 -0.00295 0.00198 0.00223 0.00421 2.24974 A55 1.88694 -0.00018 0.00037 -0.00010 0.00027 1.88720 A56 1.88595 -0.00023 0.00046 -0.00002 0.00044 1.88639 A57 1.85006 0.00009 -0.00245 -0.00615 -0.00860 1.84146 A58 1.90779 0.00023 0.00181 0.01070 0.00888 1.91666 D1 -0.00634 0.00052 -0.00362 0.02034 0.01671 0.01037 D2 -3.12301 -0.00090 0.00516 -0.03547 -0.03030 3.12987 D3 0.00969 -0.00052 0.00310 -0.02280 -0.01970 -0.01001 D4 3.12632 0.00091 -0.00569 0.03309 0.02739 -3.12947 D5 0.01743 -0.00036 0.00284 -0.00976 -0.00692 0.01051 D6 3.12677 0.00014 0.00087 0.00194 0.00281 3.12958 D7 -0.02299 0.00041 -0.00255 0.00989 0.00734 -0.01565 D8 -3.05864 0.00043 -0.00114 0.00806 0.00691 -3.05173 D9 -3.13434 -0.00005 -0.00071 -0.00109 -0.00180 -3.13614 D10 0.11320 -0.00003 0.00070 -0.00292 -0.00223 0.11097 D11 -3.05064 -0.00023 0.00283 -0.00007 0.00219 -3.04845 D12 1.15147 -0.00010 0.00277 -0.00012 0.00327 1.15473 D13 -0.91341 0.00011 0.00354 0.00864 0.01212 -0.90128 D14 -0.94052 -0.00029 0.00301 -0.00154 0.00090 -0.93962 D15 -3.02160 -0.00016 0.00295 -0.00159 0.00197 -3.01963 D16 1.19671 0.00005 0.00372 0.00717 0.01083 1.20754 D17 1.10438 -0.00009 0.00299 0.00154 0.00396 1.10834 D18 -0.97670 0.00003 0.00292 0.00149 0.00504 -0.97166 D19 -3.04157 0.00024 0.00369 0.01026 0.01389 -3.02768 D20 -3.00342 0.00007 0.00156 0.00551 0.00707 -2.99635 D21 1.20278 -0.00002 0.00105 0.00451 0.00556 1.20834 D22 -0.90497 0.00005 0.00118 0.00528 0.00647 -0.89850 D23 -3.13412 -0.00011 0.00138 -0.00282 -0.00143 -3.13555 D24 0.00077 -0.00001 0.00021 -0.00154 -0.00132 -0.00056 D25 0.00586 -0.00009 -0.00158 -0.00453 -0.00610 -0.00024 D26 3.14075 0.00001 -0.00275 -0.00325 -0.00599 3.13475 D27 0.00340 -0.00000 -0.00062 -0.00235 -0.00297 0.00043 D28 3.13216 0.00009 -0.00173 -0.00165 -0.00339 3.12877 D29 -3.13691 -0.00002 0.00172 -0.00099 0.00073 -3.13618 D30 -0.00815 0.00007 0.00061 -0.00030 0.00031 -0.00784 D31 3.13786 0.00014 0.00078 0.00766 0.00844 -3.13689 D32 -0.00529 0.00017 -0.00207 0.00602 0.00394 -0.00135 D33 -3.11702 0.00020 0.00094 0.00858 0.00952 -3.10750 D34 -0.04062 0.00006 -0.00068 -0.00185 -0.00253 -0.04314 D35 0.03125 0.00010 0.00211 0.00731 0.00941 0.04066 D36 3.10765 -0.00004 0.00049 -0.00313 -0.00264 3.10502 D37 0.00044 -0.00021 0.00164 -0.00622 -0.00457 -0.00414 D38 3.13555 -0.00012 0.00051 -0.00499 -0.00447 3.13108 D39 -0.00795 0.00023 -0.00084 0.01299 0.01215 0.00421 D40 -3.13357 0.00011 0.00055 0.01213 0.01268 -3.12089 D41 0.01751 -0.00026 0.00104 -0.00529 -0.00425 0.01326 D42 3.04846 0.00016 -0.00071 -0.00368 -0.00440 3.04406 D43 -3.13752 -0.00015 -0.00013 -0.00457 -0.00470 3.14097 D44 -0.10656 0.00027 -0.00188 -0.00296 -0.00485 -0.11141 D45 -1.77004 -0.00006 0.01096 0.07409 0.08496 -1.68508 D46 2.50109 -0.00011 0.01224 0.08020 0.09254 2.59363 D47 0.31224 -0.00000 0.01201 0.07808 0.08996 0.40219 D48 0.33862 0.00019 0.01186 0.07855 0.09045 0.42907 D49 -1.67343 0.00014 0.01314 0.08466 0.09803 -1.57540 D50 2.42090 0.00024 0.01291 0.08253 0.09545 2.51635 D51 2.37841 -0.00004 0.01231 0.07544 0.08746 2.46587 D52 0.36636 -0.00009 0.01359 0.08155 0.09504 0.46140 D53 -1.82250 0.00002 0.01336 0.07942 0.09246 -1.73004 D54 2.29024 -0.00035 -0.01685 -0.10430 -0.12116 2.16908 D55 0.12069 -0.00030 -0.01683 -0.10516 -0.12226 -0.00157 D56 -1.92522 -0.00054 -0.01869 -0.11375 -0.13229 -2.05751 D57 -0.61993 -0.00035 -0.00280 -0.02683 -0.02925 -0.64918 D58 -2.80192 0.00071 -0.00375 -0.01969 -0.02328 -2.82520 D59 1.31095 0.00012 -0.00143 -0.01767 -0.01907 1.29188 D60 1.43559 -0.00045 -0.00347 -0.03007 -0.03337 1.40222 D61 -0.74640 0.00061 -0.00441 -0.02293 -0.02740 -0.77380 D62 -2.91671 0.00002 -0.00209 -0.02091 -0.02319 -2.93991 D63 -2.71809 -0.00044 -0.00300 -0.02686 -0.02950 -2.74759 D64 1.38310 0.00062 -0.00395 -0.01972 -0.02352 1.35958 D65 -0.78721 0.00003 -0.00163 -0.01770 -0.01932 -0.80653 D66 -1.34849 0.00021 0.00532 0.04796 0.05258 -1.29590 D67 2.98130 0.00045 0.00510 0.05274 0.05854 3.03984 D68 0.85243 0.00028 0.00478 0.04816 0.05293 0.90536 D69 2.75479 0.00059 -0.00585 -0.03299 -0.03905 2.71574 D70 0.71879 0.00012 -0.00739 -0.03672 -0.04450 0.67429 D71 -1.37149 0.00013 -0.00687 -0.03738 -0.04429 -1.41578 D72 -1.40643 0.00084 -0.00349 -0.02744 -0.03101 -1.43744 D73 2.84075 0.00038 -0.00503 -0.03117 -0.03646 2.80430 D74 0.75047 0.00038 -0.00451 -0.03183 -0.03625 0.71422 D75 0.81160 0.00021 -0.00524 -0.03853 -0.04372 0.76788 D76 -1.22440 -0.00025 -0.00678 -0.04227 -0.04917 -1.27357 D77 2.96850 -0.00025 -0.00626 -0.04292 -0.04896 2.91954 D78 3.09963 -0.00017 0.01182 0.05064 0.06215 -3.12141 D79 1.09608 -0.00012 0.01040 0.04846 0.05923 1.15531 D80 -1.06687 0.00051 0.01028 0.05397 0.06419 -1.00268 D81 -2.54339 0.00020 -0.00786 0.00318 -0.00428 -2.54767 D82 0.72897 -0.00010 -0.00590 0.00119 -0.00431 0.72466 D83 -0.52335 -0.00034 -0.00478 0.00982 0.00461 -0.51874 D84 2.74902 -0.00064 -0.00282 0.00782 0.00458 2.75359 D85 1.57627 0.00079 -0.00780 0.00693 -0.00084 1.57542 D86 -1.43455 0.00048 -0.00583 0.00493 -0.00088 -1.43543 D87 -0.53428 0.00007 0.01526 0.09049 0.10617 -0.42811 D88 -2.67619 0.00233 0.01446 0.10064 0.11518 -2.56100 D89 1.53548 0.00052 0.01681 0.09782 0.11449 1.64997 Item Value Threshold Converged? Maximum Force 0.002947 0.002500 NO RMS Force 0.000551 0.001667 YES Maximum Displacement 0.343069 0.010000 NO RMS Displacement 0.081249 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.364432 0.000000 3 C 7.124525 4.688452 0.000000 4 C 2.669320 2.120154 6.168553 0.000000 5 C 2.305174 3.516515 7.412037 1.411127 0.000000 6 C 2.228232 2.205353 5.366101 1.398650 2.385785 7 C 6.513125 4.145224 1.523351 5.660949 6.952689 8 C 5.952157 4.719287 2.584211 5.762438 6.897134 9 C 4.420523 3.789351 3.308384 4.413051 5.449100 10 C 4.457840 2.530717 3.454521 3.644325 4.899231 11 N 3.537297 4.278917 8.403255 2.417690 1.351958 12 N 1.338554 4.438982 7.820007 2.379911 1.347943 13 N 1.338372 3.528395 5.921134 2.442249 2.812512 14 N 4.031540 1.311911 5.823519 1.382332 2.555513 15 N 3.571885 1.387912 4.278352 2.208256 3.526810 16 O 7.987075 4.837850 1.418564 6.596652 7.905416 17 O 6.482124 5.399822 3.752817 6.437513 7.554167 18 O 4.010054 4.635086 4.628505 4.760851 5.546298 19 O 5.678259 2.753033 2.426812 4.433367 5.791953 20 H 1.089571 5.400811 7.772451 3.758584 3.270639 21 H 5.424925 1.081518 4.353213 3.177553 4.552000 22 H 7.815872 5.743165 1.104233 7.119340 8.313072 23 H 6.452306 4.357423 1.100845 5.574127 6.722732 24 H 7.416816 4.797838 2.138113 6.476660 7.809824 25 H 6.433456 5.565264 2.667213 6.473996 7.525087 26 H 4.269671 3.774520 3.094788 4.235148 5.198465 27 H 4.761336 3.040328 4.248697 4.081423 5.280112 28 H 3.843373 5.267367 9.296585 3.323184 2.044978 29 H 4.353741 4.088244 8.379894 2.628402 2.053374 30 H 8.419429 5.349625 1.950977 7.006387 8.254235 31 H 7.433501 6.166738 3.865081 7.334463 8.482477 32 H 3.037469 4.359489 5.167206 4.079849 4.706722 6 7 8 9 10 6 C 0.000000 7 C 4.698806 0.000000 8 C 4.543750 1.545551 0.000000 9 C 3.116424 2.400454 1.533370 0.000000 10 C 2.565772 2.342777 2.359195 1.547941 0.000000 11 N 3.648016 8.038753 8.124793 6.718039 6.058818 12 N 2.687910 7.305350 6.962511 5.439326 5.216632 13 N 1.346315 5.211376 4.648133 3.120226 3.153399 14 N 2.297574 5.395391 5.860354 4.749150 3.655609 15 N 1.381448 3.523251 3.683166 2.533058 1.462162 16 O 6.031344 2.379403 3.789016 4.457455 4.179806 17 O 5.174078 2.451319 1.420744 2.385722 2.905798 18 O 3.363028 3.660059 2.438933 1.391168 2.503055 19 O 3.631606 1.445931 2.391011 2.360438 1.417213 20 H 3.217303 7.147140 6.384548 4.889740 5.182035 21 H 3.229672 3.868916 4.761930 4.155906 2.787671 22 H 6.221498 2.147766 2.773354 3.794235 4.259780 23 H 4.826617 2.153635 2.857050 3.108593 3.392767 24 H 5.550014 1.097333 2.177982 3.282557 3.051708 25 H 5.246766 2.209488 1.098109 2.187278 3.330447 26 H 3.063773 2.708170 2.140350 1.105369 2.146421 27 H 3.026320 2.900951 2.765669 2.182200 1.097573 28 H 4.430605 8.937749 8.930321 7.478950 6.924594 29 H 4.003813 8.063760 8.335970 7.019819 6.188542 30 H 6.536352 3.221684 4.513133 5.104859 4.928705 31 H 6.097527 2.724395 1.952569 3.231693 3.740008 32 H 2.704412 4.289236 3.262731 1.907333 2.697087 11 12 13 14 15 11 N 0.000000 12 N 2.323051 0.000000 13 N 4.163696 2.411277 0.000000 14 N 3.062921 3.719141 3.590923 0.000000 15 N 4.625404 4.046866 2.463634 2.265539 0.000000 16 O 8.744490 8.516467 6.815722 5.960426 4.820261 17 O 8.808394 7.556305 5.179003 6.559967 4.341809 18 O 6.887129 5.225080 2.827200 5.404333 3.256620 19 O 6.810213 6.305077 4.416761 4.039526 2.309890 20 H 4.381206 2.059302 2.061449 5.120142 4.493342 21 H 5.195662 5.517312 4.512524 2.133556 2.144962 22 H 9.350341 8.608931 6.612208 6.869966 5.211212 23 H 7.694901 7.097567 5.345579 5.341331 3.922505 24 H 8.868827 8.205608 6.094866 6.097309 4.301583 25 H 8.761294 7.491840 5.202188 6.645997 4.520593 26 H 6.420207 5.202232 3.095356 4.600482 2.644124 27 H 6.433294 5.547850 3.491983 4.110713 2.095666 28 H 1.009395 2.512192 4.718561 4.068985 5.520499 29 H 1.009077 3.240873 4.772266 2.783346 4.729921 30 H 9.021706 8.885172 7.320270 6.355702 5.414869 31 H 9.722317 8.507832 6.130285 7.374985 5.195781 32 H 6.057651 4.280557 1.917600 4.916251 2.984881 16 17 18 19 20 16 O 0.000000 17 O 4.761183 0.000000 18 O 5.824534 2.697157 0.000000 19 O 2.857842 3.125539 3.621712 0.000000 20 H 8.748520 6.832715 4.208439 6.459230 0.000000 21 H 4.218714 5.413763 5.178814 2.476577 6.444710 22 H 2.091025 3.848281 4.965574 3.369471 8.358334 23 H 2.094663 4.213470 4.413133 2.638644 7.097375 24 H 2.542843 2.510804 4.392708 2.070176 8.049762 25 H 4.021373 2.087147 2.874998 3.291325 6.756573 26 H 4.283506 3.317296 2.077864 2.678954 4.763588 27 H 4.893384 2.747138 2.676206 2.080625 5.422272 28 H 9.689761 9.596481 7.522350 7.744779 4.495274 29 H 8.556935 9.037521 7.351203 6.767335 5.275333 30 H 0.968861 5.589907 6.472094 3.671039 9.179730 31 H 4.794574 0.969160 3.590118 3.681367 7.768039 32 H 6.301295 3.618806 0.984845 3.973925 3.234447 21 22 23 24 25 21 H 0.000000 22 H 5.444149 0.000000 23 H 4.213079 1.781760 0.000000 24 H 4.348189 2.516097 3.048056 0.000000 25 H 5.632933 2.455514 2.852201 2.807029 0.000000 26 H 4.200355 3.595736 2.544903 3.757231 2.404877 27 H 3.242471 4.976235 4.366478 3.291769 3.827658 28 H 6.200268 10.212157 8.549290 9.790527 9.525541 29 H 4.863237 9.381727 7.718663 8.836844 9.020231 30 H 4.758311 2.395262 2.292855 3.471625 4.584947 31 H 6.060797 3.740700 4.504544 2.474760 2.285975 32 H 5.079397 5.618577 4.789181 5.101080 3.709476 26 27 28 29 30 26 H 0.000000 27 H 3.056486 0.000000 28 H 7.162569 7.273140 0.000000 29 H 6.730073 6.569298 1.751673 0.000000 30 H 4.750166 5.730786 9.947265 8.809908 0.000000 31 H 4.045844 3.596637 10.526857 9.918271 5.609237 32 H 2.279109 2.922571 6.635618 6.597454 6.898318 31 32 31 H 0.000000 32 H 4.539779 0.000000 Framework group C1[X(C10H13N5O4)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.993964 1.744291 0.607859 2 6 0 -0.733066 -1.700305 -0.831366 3 6 0 3.476316 -1.184987 1.167915 4 6 0 -2.523254 -0.755823 -0.200305 5 6 0 -3.823802 -0.363742 0.181958 6 6 0 -1.534381 0.230765 -0.129620 7 6 0 3.124010 -0.382003 -0.077756 8 6 0 2.909839 1.129009 0.166580 9 6 0 1.385869 1.229140 0.303378 10 6 0 0.953780 0.184668 -0.754212 11 7 0 -4.866851 -1.223726 0.165545 12 7 0 -4.036540 0.905128 0.584029 13 7 0 -1.722093 1.503243 0.268033 14 7 0 -2.004896 -1.959338 -0.640417 15 7 0 -0.369944 -0.394849 -0.530985 16 8 0 3.761139 -2.514547 0.763601 17 8 0 3.292286 1.896419 -0.966262 18 8 0 0.910405 2.525237 0.131868 19 8 0 1.886661 -0.876031 -0.639558 20 1 0 -3.215175 2.761860 0.928458 21 1 0 0.013044 -2.406374 -1.169696 22 1 0 4.350396 -0.716397 1.653444 23 1 0 2.634968 -1.143210 1.876609 24 1 0 3.919882 -0.530192 -0.818545 25 1 0 3.417056 1.479951 1.075103 26 1 0 1.116537 0.813478 1.291571 27 1 0 0.985863 0.630523 -1.756634 28 1 0 -5.785397 -0.890820 0.419170 29 1 0 -4.738649 -2.169687 -0.161497 30 1 0 3.855624 -3.058139 1.560013 31 1 0 4.260521 1.913927 -1.004780 32 1 0 -0.064398 2.467174 0.259572 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7502060 0.2317486 0.1910075 311 basis functions, 584 primitive gaussians, 311 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1510.3759289818 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -963.512509986 A.U. after 12 cycles Convg = 0.7512D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003994031 RMS 0.000667541 Step number 12 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.31D+00 RLast= 4.57D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00113 0.00203 0.00291 0.00853 0.01287 Eigenvalues --- 0.01375 0.01672 0.01871 0.02109 0.02189 Eigenvalues --- 0.02235 0.02324 0.02355 0.02424 0.02601 Eigenvalues --- 0.02779 0.02905 0.03094 0.03404 0.04058 Eigenvalues --- 0.04217 0.04767 0.05310 0.05337 0.05405 Eigenvalues --- 0.05467 0.05955 0.05972 0.06080 0.06230 Eigenvalues --- 0.07134 0.07707 0.09104 0.10248 0.11027 Eigenvalues --- 0.13717 0.14044 0.15560 0.15982 0.15999 Eigenvalues --- 0.16001 0.16010 0.16015 0.16305 0.16865 Eigenvalues --- 0.17446 0.19412 0.20342 0.21998 0.23243 Eigenvalues --- 0.23705 0.24240 0.24981 0.25011 0.25658 Eigenvalues --- 0.26113 0.27370 0.27677 0.28426 0.33873 Eigenvalues --- 0.34074 0.34256 0.34388 0.34521 0.34647 Eigenvalues --- 0.37398 0.38589 0.39319 0.39915 0.40466 Eigenvalues --- 0.41367 0.41917 0.43241 0.44129 0.44279 Eigenvalues --- 0.47418 0.49934 0.50462 0.51053 0.51276 Eigenvalues --- 0.51295 0.51708 0.53023 0.53719 0.54839 Eigenvalues --- 0.55615 0.61168 0.62984 0.64246 0.83400 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.602 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.30334 -0.30334 Cosine: 0.602 > 0.500 Length: 1.658 GDIIS step was calculated using 2 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.08495241 RMS(Int)= 0.00288352 Iteration 2 RMS(Cart)= 0.00602146 RMS(Int)= 0.00061540 Iteration 3 RMS(Cart)= 0.00002165 RMS(Int)= 0.00061533 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061533 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52950 -0.00021 0.00043 0.00039 0.00083 2.53033 R2 2.52916 -0.00035 -0.00019 -0.00069 -0.00087 2.52828 R3 2.05899 -0.00134 0.00076 -0.00064 0.00011 2.05911 R4 2.47915 -0.00021 0.00013 0.00044 0.00057 2.47972 R5 2.62277 -0.00107 0.00046 -0.00130 -0.00083 2.62194 R6 2.04377 -0.00099 0.00051 -0.00074 -0.00023 2.04354 R7 2.87872 -0.00008 0.00171 0.00370 0.00541 2.88413 R8 2.68070 -0.00036 0.00008 -0.00083 -0.00074 2.67995 R9 2.08670 -0.00020 0.00009 -0.00037 -0.00028 2.08642 R10 2.08030 0.00006 -0.00020 0.00004 -0.00015 2.08014 R11 2.66664 -0.00058 0.00006 -0.00047 -0.00042 2.66622 R12 2.64307 -0.00085 -0.00005 -0.00177 -0.00183 2.64123 R13 2.61223 -0.00007 0.00033 0.00076 0.00108 2.61331 R14 2.55483 -0.00075 0.00032 -0.00027 0.00005 2.55489 R15 2.54724 -0.00009 -0.00009 -0.00025 -0.00033 2.54691 R16 2.54417 -0.00043 0.00005 -0.00044 -0.00040 2.54377 R17 2.61056 -0.00212 0.00085 -0.00073 0.00013 2.61069 R18 2.92067 -0.00010 -0.00358 -0.00859 -0.01217 2.90850 R19 2.73241 -0.00031 0.00109 0.00003 0.00072 2.73313 R20 2.07366 -0.00004 -0.00021 -0.00038 -0.00059 2.07307 R21 2.89765 0.00101 -0.00314 -0.00135 -0.00417 2.89348 R22 2.68482 -0.00088 0.00111 -0.00040 0.00071 2.68553 R23 2.07513 0.00049 -0.00021 0.00151 0.00130 2.07642 R24 2.92518 -0.00208 0.00102 -0.00046 0.00083 2.92601 R25 2.62893 -0.00019 0.00165 0.00468 0.00633 2.63526 R26 2.08884 -0.00052 -0.00025 -0.00282 -0.00307 2.08578 R27 2.76309 0.00149 -0.00072 0.00383 0.00312 2.76620 R28 2.67815 -0.00132 0.00104 -0.00325 -0.00244 2.67571 R29 2.07411 0.00019 -0.00071 -0.00092 -0.00163 2.07248 R30 1.90748 -0.00103 0.00039 -0.00031 0.00007 1.90755 R31 1.90688 -0.00094 0.00041 -0.00011 0.00030 1.90718 R32 1.83088 -0.00009 0.00007 0.00003 0.00009 1.83097 R33 1.83145 0.00011 0.00016 0.00079 0.00095 1.83240 R34 1.86109 0.00068 -0.00065 -0.00054 -0.00119 1.85990 A1 2.24305 0.00019 -0.00003 0.00058 0.00043 2.24348 A2 2.01816 0.00001 -0.00005 0.00001 -0.00020 2.01796 A3 2.02178 -0.00018 0.00009 0.00003 -0.00004 2.02174 A4 1.99090 -0.00078 0.00043 -0.00120 -0.00077 1.99012 A5 2.19620 0.00018 0.00001 -0.00015 -0.00016 2.19604 A6 2.09587 0.00060 -0.00038 0.00148 0.00108 2.09695 A7 1.88327 -0.00014 -0.00145 -0.00310 -0.00454 1.87873 A8 1.89540 -0.00013 0.00122 -0.00025 0.00096 1.89636 A9 1.90675 0.00041 0.00063 0.00538 0.00600 1.91275 A10 1.94348 0.00008 -0.00021 -0.00042 -0.00063 1.94285 A11 1.95251 -0.00024 -0.00002 -0.00165 -0.00166 1.95084 A12 1.88158 0.00003 -0.00009 0.00023 0.00013 1.88172 A13 2.02855 -0.00018 0.00006 -0.00076 -0.00072 2.02783 A14 2.31008 0.00054 -0.00039 0.00130 0.00092 2.31100 A15 1.94454 -0.00035 0.00032 -0.00056 -0.00025 1.94429 A16 2.13060 0.00004 -0.00010 0.00008 -0.00003 2.13058 A17 2.08038 -0.00040 0.00017 -0.00074 -0.00058 2.07979 A18 2.07219 0.00037 -0.00007 0.00070 0.00063 2.07282 A19 2.19327 0.00106 -0.00020 0.00282 0.00261 2.19589 A20 1.83571 0.00007 0.00000 0.00026 0.00027 1.83598 A21 2.25412 -0.00113 0.00020 -0.00313 -0.00294 2.25118 A22 2.00216 0.00013 -0.00003 0.00083 0.00189 2.00405 A23 1.91296 0.00004 0.00215 0.00642 0.00945 1.92241 A24 1.88926 0.00006 -0.00294 -0.00479 -0.00827 1.88099 A25 1.85134 -0.00003 -0.00145 0.00094 -0.00281 1.84853 A26 1.91692 0.00003 0.00405 0.00839 0.01267 1.92959 A27 1.88832 -0.00025 -0.00184 -0.01256 -0.01376 1.87456 A28 1.78817 -0.00115 -0.00070 -0.00401 -0.00652 1.78165 A29 1.94413 0.00020 -0.00022 0.00203 0.00203 1.94616 A30 1.95977 0.00056 -0.00032 -0.00099 -0.00054 1.95923 A31 1.87906 0.00046 -0.00158 0.00189 0.00078 1.87984 A32 1.94377 0.00039 0.00176 0.00269 0.00510 1.94887 A33 1.94200 -0.00049 0.00091 -0.00154 -0.00101 1.94098 A34 1.74407 0.00072 0.00063 0.01176 0.01064 1.75471 A35 1.97090 -0.00009 0.00290 0.00297 0.00676 1.97766 A36 1.87273 0.00027 0.00038 0.00627 0.00675 1.87948 A37 2.03645 -0.00117 -0.00307 -0.02002 -0.02224 2.01421 A38 1.86403 -0.00018 0.00249 0.00556 0.00794 1.87198 A39 1.95766 0.00053 -0.00273 -0.00331 -0.00644 1.95121 A40 1.99966 -0.00198 -0.00456 -0.01787 -0.02177 1.97789 A41 1.84003 -0.00016 0.00343 0.01370 0.01502 1.85505 A42 1.91956 0.00009 0.00143 -0.00230 -0.00052 1.91904 A43 1.86182 0.00153 0.00150 0.01032 0.01304 1.87487 A44 1.90382 0.00060 0.00049 0.00235 0.00232 1.90614 A45 1.93765 -0.00006 -0.00234 -0.00571 -0.00767 1.92998 A46 2.08200 -0.00013 0.00010 -0.00055 -0.00049 2.08151 A47 2.09697 0.00015 -0.00035 -0.00003 -0.00043 2.09654 A48 2.10160 -0.00003 0.00002 -0.00034 -0.00037 2.10123 A49 2.06295 0.00026 -0.00023 0.00053 0.00033 2.06329 A50 1.95813 -0.00092 0.00022 -0.00230 -0.00205 1.95608 A51 1.81107 0.00011 -0.00030 0.00051 0.00019 1.81126 A52 1.84244 0.00095 -0.00041 0.00103 0.00060 1.84303 A53 2.18538 0.00305 -0.00086 0.01240 0.01152 2.19689 A54 2.24974 -0.00399 0.00128 -0.01192 -0.01070 2.23904 A55 1.88720 -0.00016 0.00008 -0.00010 -0.00002 1.88719 A56 1.88639 -0.00047 0.00013 -0.00374 -0.00360 1.88279 A57 1.84146 0.00079 -0.00261 0.00053 -0.00208 1.83938 A58 1.91666 0.00051 0.00269 0.00838 0.00545 1.92211 D1 0.01037 -0.00053 0.00507 -0.01484 -0.00978 0.00060 D2 3.12987 0.00076 -0.00919 0.02047 0.01127 3.14115 D3 -0.01001 0.00066 -0.00598 0.01754 0.01156 0.00155 D4 -3.12947 -0.00064 0.00831 -0.01783 -0.00953 -3.13900 D5 0.01051 0.00005 -0.00210 -0.00555 -0.00766 0.00284 D6 3.12958 0.00008 0.00085 0.00127 0.00207 3.13165 D7 -0.01565 -0.00003 0.00223 0.00344 0.00568 -0.00997 D8 -3.05173 0.00017 0.00210 -0.00974 -0.00777 -3.05949 D9 -3.13614 -0.00005 -0.00055 -0.00293 -0.00344 -3.13957 D10 0.11097 0.00015 -0.00068 -0.01611 -0.01688 0.09409 D11 -3.04845 -0.00009 0.00067 0.01546 0.01541 -3.03304 D12 1.15473 -0.00016 0.00099 0.00904 0.01084 1.16557 D13 -0.90128 0.00008 0.00368 0.02329 0.02687 -0.87442 D14 -0.93962 -0.00015 0.00027 0.01300 0.01255 -0.92707 D15 -3.01963 -0.00022 0.00060 0.00658 0.00798 -3.01164 D16 1.20754 0.00002 0.00329 0.02082 0.02401 1.23155 D17 1.10834 0.00004 0.00120 0.01615 0.01664 1.12499 D18 -0.97166 -0.00003 0.00153 0.00973 0.01208 -0.95959 D19 -3.02768 0.00022 0.00421 0.02397 0.02810 -2.99958 D20 -2.99635 -0.00014 0.00215 -0.00283 -0.00069 -2.99703 D21 1.20834 0.00006 0.00169 -0.00034 0.00135 1.20969 D22 -0.89850 0.00013 0.00196 0.00080 0.00277 -0.89574 D23 -3.13555 0.00006 -0.00043 0.00178 0.00135 -3.13420 D24 -0.00056 0.00017 -0.00040 0.00799 0.00758 0.00703 D25 -0.00024 -0.00005 -0.00185 -0.00376 -0.00560 -0.00583 D26 3.13475 0.00006 -0.00182 0.00245 0.00064 3.13540 D27 0.00043 -0.00001 -0.00090 -0.00463 -0.00554 -0.00511 D28 3.12877 -0.00003 -0.00103 -0.00810 -0.00913 3.11964 D29 -3.13618 0.00007 0.00022 -0.00024 -0.00004 -3.13622 D30 -0.00784 0.00006 0.00010 -0.00371 -0.00363 -0.01147 D31 -3.13689 0.00003 0.00256 0.01097 0.01354 -3.12335 D32 -0.00135 -0.00007 0.00120 0.00563 0.00684 0.00550 D33 -3.10750 0.00014 0.00289 0.01474 0.01762 -3.08988 D34 -0.04314 -0.00002 -0.00077 0.00119 0.00043 -0.04271 D35 0.04066 0.00003 0.00285 0.00857 0.01142 0.05207 D36 3.10502 -0.00013 -0.00080 -0.00498 -0.00578 3.09924 D37 -0.00414 0.00007 -0.00139 0.00046 -0.00093 -0.00507 D38 3.13108 0.00017 -0.00136 0.00645 0.00510 3.13618 D39 0.00421 -0.00036 0.00369 -0.00697 -0.00327 0.00094 D40 -3.12089 -0.00036 0.00385 -0.00269 0.00114 -3.11975 D41 0.01326 -0.00001 -0.00129 0.00032 -0.00097 0.01229 D42 3.04406 0.00038 -0.00133 0.01621 0.01476 3.05882 D43 3.14097 -0.00001 -0.00143 -0.00325 -0.00465 3.13632 D44 -0.11141 0.00038 -0.00147 0.01264 0.01108 -0.10033 D45 -1.68508 -0.00006 0.02577 0.04455 0.07012 -1.61496 D46 2.59363 -0.00007 0.02807 0.04364 0.07184 2.66547 D47 0.40219 -0.00001 0.02729 0.04486 0.07201 0.47421 D48 0.42907 0.00005 0.02744 0.05381 0.08121 0.51029 D49 -1.57540 0.00004 0.02974 0.05291 0.08294 -1.49247 D50 2.51635 0.00010 0.02895 0.05413 0.08311 2.59946 D51 2.46587 -0.00025 0.02653 0.04378 0.06981 2.53569 D52 0.46140 -0.00026 0.02883 0.04287 0.07154 0.53293 D53 -1.73004 -0.00020 0.02805 0.04410 0.07171 -1.65833 D54 2.16908 -0.00035 -0.03675 -0.09397 -0.13084 2.03824 D55 -0.00157 -0.00051 -0.03709 -0.09937 -0.13700 -0.13857 D56 -2.05751 -0.00040 -0.04013 -0.10336 -0.14345 -2.20096 D57 -0.64918 -0.00021 -0.00887 0.00483 -0.00334 -0.65252 D58 -2.82520 0.00077 -0.00706 0.01984 0.01312 -2.81208 D59 1.29188 -0.00003 -0.00579 0.01756 0.01190 1.30378 D60 1.40222 -0.00033 -0.01012 0.00601 -0.00381 1.39840 D61 -0.77380 0.00065 -0.00831 0.02101 0.01265 -0.76115 D62 -2.93991 -0.00015 -0.00704 0.01873 0.01142 -2.92849 D63 -2.74759 -0.00039 -0.00895 0.00703 -0.00136 -2.74895 D64 1.35958 0.00059 -0.00714 0.02203 0.01511 1.37468 D65 -0.80653 -0.00021 -0.00586 0.01976 0.01388 -0.79265 D66 -1.29590 -0.00023 0.01595 0.07729 0.09235 -1.20355 D67 3.03984 0.00077 0.01776 0.07999 0.09864 3.13848 D68 0.90536 0.00029 0.01606 0.07636 0.09242 0.99778 D69 2.71574 0.00085 -0.01185 -0.05163 -0.06384 2.65190 D70 0.67429 0.00014 -0.01350 -0.06354 -0.07756 0.59673 D71 -1.41578 0.00026 -0.01344 -0.06345 -0.07687 -1.49266 D72 -1.43744 0.00063 -0.00941 -0.05013 -0.05976 -1.49720 D73 2.80430 -0.00007 -0.01106 -0.06205 -0.07348 2.73081 D74 0.71422 0.00005 -0.01100 -0.06196 -0.07279 0.64143 D75 0.76788 0.00032 -0.01326 -0.06480 -0.07804 0.68983 D76 -1.27357 -0.00038 -0.01492 -0.07671 -0.09177 -1.36534 D77 2.91954 -0.00027 -0.01485 -0.07662 -0.09108 2.82846 D78 -3.12141 -0.00055 0.01885 0.00111 0.01941 -3.10199 D79 1.15531 -0.00062 0.01797 -0.00262 0.01599 1.17130 D80 -1.00268 0.00013 0.01947 0.00905 0.02843 -0.97425 D81 -2.54767 -0.00005 -0.00130 0.06783 0.06737 -2.48030 D82 0.72466 -0.00027 -0.00131 0.05016 0.04969 0.77435 D83 -0.51874 -0.00035 0.00140 0.08152 0.08203 -0.43670 D84 2.75359 -0.00056 0.00139 0.06385 0.06435 2.81795 D85 1.57542 0.00079 -0.00026 0.08190 0.08169 1.65712 D86 -1.43543 0.00058 -0.00027 0.06423 0.06401 -1.37142 D87 -0.42811 0.00018 0.03220 0.10365 0.13615 -0.29196 D88 -2.56100 0.00178 0.03494 0.11190 0.14670 -2.41430 D89 1.64997 0.00016 0.03473 0.10601 0.14032 1.79029 Item Value Threshold Converged? Maximum Force 0.003994 0.002500 NO RMS Force 0.000668 0.001667 YES Maximum Displacement 0.395330 0.010000 NO RMS Displacement 0.086713 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.363464 0.000000 3 C 6.982060 4.496711 0.000000 4 C 2.668921 2.121005 5.969517 0.000000 5 C 2.305631 3.517202 7.203070 1.410905 0.000000 6 C 2.226135 2.205560 5.213797 1.397679 2.384240 7 C 6.476159 4.089959 1.526216 5.605988 6.893959 8 C 5.932159 4.687972 2.582745 5.729400 6.859883 9 C 4.402015 3.763043 3.255044 4.383631 5.416592 10 C 4.444090 2.539311 3.403668 3.643679 4.895605 11 N 3.538057 4.279985 8.170534 2.417501 1.351987 12 N 1.338995 4.438630 7.636843 2.379158 1.347766 13 N 1.337910 3.527717 5.801773 2.442828 2.813422 14 N 4.031425 1.312214 5.607561 1.382904 2.556351 15 N 3.569360 1.387473 4.137538 2.207766 3.525814 16 O 7.871804 4.665414 1.418171 6.425493 7.725320 17 O 6.490077 5.411545 3.770558 6.451570 7.567991 18 O 4.002834 4.628618 4.591455 4.753930 5.537875 19 O 5.693280 2.762377 2.437553 4.451037 5.810334 20 H 1.089632 5.399913 7.648813 3.758293 3.270955 21 H 5.423783 1.081394 4.170659 3.178252 4.552586 22 H 7.646218 5.550738 1.104084 6.900171 8.073581 23 H 6.252348 4.079465 1.100764 5.286333 6.427079 24 H 7.426985 4.799878 2.134222 6.479042 7.808479 25 H 6.403343 5.513552 2.680634 6.417955 7.461307 26 H 4.211193 3.709674 3.033713 4.151370 5.105937 27 H 4.701331 3.081421 4.261705 4.078188 5.265804 28 H 3.844117 5.268102 9.067462 3.322594 2.044750 29 H 4.354114 4.089290 8.136567 2.627918 2.053285 30 H 8.254276 5.113048 1.950654 6.763045 7.995727 31 H 7.443418 6.126112 3.875864 7.316426 8.472420 32 H 3.032026 4.358470 5.104526 4.077557 4.702471 6 7 8 9 10 6 C 0.000000 7 C 4.660401 0.000000 8 C 4.524511 1.539110 0.000000 9 C 3.097560 2.387422 1.531166 0.000000 10 C 2.560741 2.346516 2.368357 1.548380 0.000000 11 N 3.646579 7.972167 8.081006 6.681487 6.057710 12 N 2.685579 7.254681 6.931079 5.411419 5.207351 13 N 1.346105 5.182742 4.635983 3.108181 3.138936 14 N 2.297046 5.333859 5.822980 4.717865 3.660986 15 N 1.381519 3.487087 3.666415 2.516953 1.463812 16 O 5.907742 2.377515 3.781903 4.420378 4.147025 17 O 5.187223 2.447894 1.421121 2.384884 2.913774 18 O 3.359018 3.652051 2.445225 1.394519 2.488953 19 O 3.647865 1.446312 2.383552 2.373178 1.415923 20 H 3.215720 7.116050 6.369323 4.875803 5.166294 21 H 3.230026 3.815775 4.732330 4.133252 2.801363 22 H 6.054703 2.150873 2.769439 3.728900 4.214913 23 H 4.602163 2.160491 2.869968 3.044769 3.301403 24 H 5.564042 1.097019 2.181302 3.296088 3.101397 25 H 5.215205 2.203911 1.098795 2.189500 3.340768 26 H 3.002769 2.706611 2.142332 1.103745 2.151669 27 H 2.998308 2.965050 2.817481 2.181566 1.096711 28 H 4.428719 8.872850 8.887802 7.443726 6.921600 29 H 4.002277 7.994002 8.290276 6.982286 6.190380 30 H 6.361547 3.221166 4.509700 5.056702 4.875720 31 H 6.088926 2.676816 1.950844 3.231607 3.715101 32 H 2.704334 4.277423 3.264870 1.908350 2.684500 11 12 13 14 15 11 N 0.000000 12 N 2.323356 0.000000 13 N 4.164645 2.411508 0.000000 14 N 3.064033 3.719287 3.591119 0.000000 15 N 4.624648 4.044786 2.461785 2.264849 0.000000 16 O 8.538270 8.362654 6.721962 5.764933 4.705978 17 O 8.823268 7.567415 5.186788 6.573606 4.352689 18 O 6.877818 5.216494 2.822039 5.397005 3.252222 19 O 6.829472 6.322298 4.429397 4.054340 2.321360 20 H 4.381822 2.059611 2.061066 5.120135 4.490999 21 H 5.196714 5.516857 4.511605 2.133638 2.145119 22 H 9.081564 8.392869 6.473956 6.640581 5.068684 23 H 7.370092 6.841381 5.173933 5.030744 3.712051 24 H 8.861310 8.208155 6.111339 6.093884 4.318509 25 H 8.684631 7.439761 5.185858 6.582244 4.494217 26 H 6.319331 5.120662 3.051970 4.518365 2.600192 27 H 6.431382 5.509180 3.427788 4.138120 2.098132 28 H 1.009434 2.512583 4.719259 4.069744 5.519328 29 H 1.009237 3.240973 4.772881 2.784133 4.729177 30 H 8.723357 8.664352 7.186582 6.079333 5.257369 31 H 9.707116 8.510038 6.137238 7.340758 5.170187 32 H 6.052952 4.274929 1.914811 4.914360 2.985006 16 17 18 19 20 16 O 0.000000 17 O 4.766728 0.000000 18 O 5.796256 2.699766 0.000000 19 O 2.871634 3.070836 3.611604 0.000000 20 H 8.649309 6.839182 4.202212 6.472684 0.000000 21 H 4.042472 5.423862 5.172860 2.479290 6.443578 22 H 2.090127 3.890462 4.923447 3.377461 8.206403 23 H 2.093105 4.229001 4.364612 2.651732 6.927618 24 H 2.520870 2.538364 4.416098 2.060203 8.061928 25 H 4.020179 2.087298 2.892501 3.304995 6.735439 26 H 4.249391 3.317452 2.075082 2.745844 4.716170 27 H 4.923942 2.809053 2.631260 2.073476 5.351917 28 H 9.487335 9.611587 7.513309 7.764591 4.495974 29 H 8.336409 9.053824 7.342271 6.785704 5.275737 30 H 0.968910 5.601843 6.434225 3.685486 9.037084 31 H 4.765065 0.969662 3.619971 3.570318 7.789222 32 H 6.254926 3.625827 0.984216 3.976306 3.228751 21 22 23 24 25 21 H 0.000000 22 H 5.268548 0.000000 23 H 3.954510 1.781660 0.000000 24 H 4.347896 2.522101 3.047191 0.000000 25 H 5.583218 2.449520 2.909684 2.783827 0.000000 26 H 4.149628 3.498396 2.476425 3.764790 2.409030 27 H 3.307135 5.009391 4.317862 3.432998 3.873807 28 H 6.201038 9.943022 8.232179 9.783863 9.450678 29 H 4.864357 9.104349 7.378836 8.827005 8.939193 30 H 4.520657 2.394833 2.290118 3.452330 4.595165 31 H 6.006742 3.804557 4.530044 2.420560 2.314001 32 H 5.078840 5.543957 4.701979 5.125706 3.716942 26 27 28 29 30 26 H 0.000000 27 H 3.050254 0.000000 28 H 7.064123 7.262284 0.000000 29 H 6.628106 6.581657 1.751658 0.000000 30 H 4.699960 5.737103 9.653042 8.489959 0.000000 31 H 4.051666 3.630010 10.517140 9.895645 5.601149 32 H 2.263731 2.862975 6.630649 6.593468 6.832696 31 32 31 H 0.000000 32 H 4.566434 0.000000 Framework group C1[X(C10H13N5O4)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.970382 1.763739 0.571104 2 6 0 -0.698509 -1.681578 -0.846007 3 6 0 3.287526 -1.269353 1.194094 4 6 0 -2.490814 -0.743132 -0.209122 5 6 0 -3.787360 -0.358953 0.193403 6 6 0 -1.510726 0.252316 -0.164209 7 6 0 3.102300 -0.399978 -0.046558 8 6 0 2.915229 1.100941 0.238231 9 6 0 1.390982 1.225277 0.313609 10 6 0 0.970544 0.231521 -0.796868 11 7 0 -4.822747 -1.228276 0.204443 12 7 0 -4.004872 0.913648 0.580244 13 7 0 -1.700981 1.528281 0.220127 14 7 0 -1.967231 -1.947562 -0.642291 15 7 0 -0.345159 -0.368584 -0.569833 16 8 0 3.589080 -2.584181 0.756486 17 8 0 3.360509 1.897411 -0.851239 18 8 0 0.935206 2.533027 0.150079 19 8 0 1.923582 -0.815406 -0.774473 20 1 0 -3.193707 2.781100 0.891105 21 1 0 0.049157 -2.385292 -1.185412 22 1 0 4.109539 -0.849555 1.799954 23 1 0 2.371641 -1.241991 1.804083 24 1 0 3.966959 -0.562906 -0.701745 25 1 0 3.394278 1.409105 1.177857 26 1 0 1.066758 0.795760 1.277272 27 1 0 0.974188 0.735376 -1.770979 28 1 0 -5.742274 -0.897249 0.457124 29 1 0 -4.691534 -2.176333 -0.115759 30 1 0 3.578231 -3.168931 1.528974 31 1 0 4.326084 1.822686 -0.899471 32 1 0 -0.042144 2.484065 0.255294 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7392291 0.2373243 0.1943217 311 basis functions, 584 primitive gaussians, 311 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1514.6516392856 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -963.512942435 A.U. after 13 cycles Convg = 0.7405D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002658470 RMS 0.000481469 Step number 13 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.22D+00 RLast= 5.35D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00109 0.00192 0.00276 0.00813 0.01287 Eigenvalues --- 0.01373 0.01648 0.01868 0.02107 0.02184 Eigenvalues --- 0.02236 0.02326 0.02362 0.02585 0.02691 Eigenvalues --- 0.02806 0.02913 0.03079 0.03408 0.04030 Eigenvalues --- 0.04208 0.04842 0.05282 0.05373 0.05446 Eigenvalues --- 0.05546 0.05917 0.05949 0.06065 0.06194 Eigenvalues --- 0.07161 0.07718 0.08925 0.10225 0.11021 Eigenvalues --- 0.13702 0.14156 0.15553 0.15980 0.16000 Eigenvalues --- 0.16001 0.16006 0.16013 0.16250 0.16664 Eigenvalues --- 0.18067 0.19283 0.20133 0.21989 0.23242 Eigenvalues --- 0.23735 0.24208 0.24978 0.25012 0.25767 Eigenvalues --- 0.26108 0.27380 0.27952 0.28451 0.33866 Eigenvalues --- 0.34075 0.34267 0.34376 0.34527 0.34646 Eigenvalues --- 0.36548 0.38645 0.39184 0.39882 0.40111 Eigenvalues --- 0.41365 0.41944 0.43214 0.43484 0.44133 Eigenvalues --- 0.47750 0.49895 0.50416 0.51050 0.51248 Eigenvalues --- 0.51293 0.51672 0.53026 0.53531 0.54795 Eigenvalues --- 0.55641 0.61163 0.62751 0.64234 0.84624 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.326 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.04355124 RMS(Int)= 0.00067950 Iteration 2 RMS(Cart)= 0.00160282 RMS(Int)= 0.00015771 Iteration 3 RMS(Cart)= 0.00000192 RMS(Int)= 0.00015771 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015771 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53033 -0.00056 0.00000 -0.00076 -0.00075 2.52958 R2 2.52828 0.00022 0.00000 0.00013 0.00014 2.52842 R3 2.05911 -0.00136 0.00000 -0.00311 -0.00311 2.05599 R4 2.47972 -0.00009 0.00000 0.00075 0.00075 2.48048 R5 2.62194 -0.00122 0.00000 -0.00311 -0.00310 2.61884 R6 2.04354 -0.00094 0.00000 -0.00232 -0.00232 2.04122 R7 2.88413 -0.00063 0.00000 0.00008 0.00008 2.88421 R8 2.67995 0.00018 0.00000 0.00032 0.00032 2.68028 R9 2.08642 -0.00016 0.00000 -0.00060 -0.00060 2.08581 R10 2.08014 -0.00000 0.00000 -0.00007 -0.00007 2.08007 R11 2.66622 -0.00020 0.00000 -0.00046 -0.00046 2.66576 R12 2.64123 -0.00007 0.00000 -0.00078 -0.00078 2.64045 R13 2.61331 -0.00070 0.00000 -0.00071 -0.00072 2.61259 R14 2.55489 -0.00074 0.00000 -0.00133 -0.00133 2.55355 R15 2.54691 0.00004 0.00000 0.00000 0.00000 2.54691 R16 2.54377 0.00007 0.00000 0.00013 0.00013 2.54389 R17 2.61069 -0.00167 0.00000 -0.00357 -0.00357 2.60713 R18 2.90850 0.00144 0.00000 0.00054 0.00050 2.90900 R19 2.73313 -0.00070 0.00000 -0.00210 -0.00223 2.73090 R20 2.07307 0.00003 0.00000 -0.00018 -0.00018 2.07288 R21 2.89348 0.00095 0.00000 0.00291 0.00300 2.89649 R22 2.68553 -0.00132 0.00000 -0.00311 -0.00311 2.68242 R23 2.07642 0.00029 0.00000 0.00143 0.00143 2.07785 R24 2.92601 -0.00055 0.00000 -0.00037 -0.00027 2.92575 R25 2.63526 -0.00127 0.00000 -0.00023 -0.00023 2.63503 R26 2.08578 0.00000 0.00000 -0.00133 -0.00133 2.08444 R27 2.76620 0.00266 0.00000 0.00867 0.00867 2.77488 R28 2.67571 -0.00121 0.00000 -0.00539 -0.00543 2.67028 R29 2.07248 0.00021 0.00000 0.00014 0.00014 2.07263 R30 1.90755 -0.00103 0.00000 -0.00168 -0.00168 1.90587 R31 1.90718 -0.00107 0.00000 -0.00164 -0.00164 1.90554 R32 1.83097 -0.00011 0.00000 -0.00011 -0.00011 1.83087 R33 1.83240 -0.00008 0.00000 0.00031 0.00031 1.83271 R34 1.85990 0.00100 0.00000 0.00196 0.00196 1.86185 A1 2.24348 0.00006 0.00000 0.00004 0.00004 2.24352 A2 2.01796 -0.00000 0.00000 0.00024 0.00023 2.01820 A3 2.02174 -0.00006 0.00000 -0.00028 -0.00029 2.02146 A4 1.99012 -0.00031 0.00000 -0.00202 -0.00206 1.98806 A5 2.19604 0.00008 0.00000 0.00000 -0.00000 2.19604 A6 2.09695 0.00023 0.00000 0.00189 0.00189 2.09884 A7 1.87873 -0.00004 0.00000 -0.00221 -0.00221 1.87652 A8 1.89636 -0.00011 0.00000 -0.00023 -0.00023 1.89613 A9 1.91275 0.00020 0.00000 0.00355 0.00355 1.91630 A10 1.94285 0.00015 0.00000 0.00158 0.00158 1.94443 A11 1.95084 -0.00020 0.00000 -0.00289 -0.00289 1.94796 A12 1.88172 0.00001 0.00000 0.00034 0.00034 1.88205 A13 2.02783 -0.00000 0.00000 -0.00043 -0.00042 2.02742 A14 2.31100 0.00036 0.00000 0.00180 0.00182 2.31282 A15 1.94429 -0.00036 0.00000 -0.00144 -0.00149 1.94281 A16 2.13058 0.00004 0.00000 0.00050 0.00050 2.13108 A17 2.07979 -0.00019 0.00000 -0.00114 -0.00115 2.07864 A18 2.07282 0.00015 0.00000 0.00063 0.00063 2.07345 A19 2.19589 0.00019 0.00000 0.00201 0.00201 2.19790 A20 1.83598 0.00005 0.00000 0.00039 0.00036 1.83634 A21 2.25118 -0.00023 0.00000 -0.00228 -0.00227 2.24891 A22 2.00405 0.00033 0.00000 0.00365 0.00392 2.00798 A23 1.92241 0.00014 0.00000 0.00673 0.00696 1.92937 A24 1.88099 0.00004 0.00000 -0.00164 -0.00179 1.87920 A25 1.84853 -0.00028 0.00000 -0.00435 -0.00497 1.84356 A26 1.92959 -0.00013 0.00000 0.00517 0.00522 1.93481 A27 1.87456 -0.00012 0.00000 -0.01049 -0.01030 1.86426 A28 1.78165 -0.00083 0.00000 -0.00752 -0.00799 1.77366 A29 1.94616 0.00028 0.00000 0.00207 0.00214 1.94830 A30 1.95923 0.00039 0.00000 0.00365 0.00383 1.96306 A31 1.87984 0.00018 0.00000 0.00101 0.00111 1.88095 A32 1.94887 0.00017 0.00000 0.00031 0.00051 1.94939 A33 1.94098 -0.00024 0.00000 -0.00011 -0.00022 1.94077 A34 1.75471 0.00022 0.00000 0.00283 0.00239 1.75710 A35 1.97766 -0.00065 0.00000 -0.00167 -0.00150 1.97616 A36 1.87948 -0.00003 0.00000 0.00047 0.00054 1.88002 A37 2.01421 0.00018 0.00000 -0.00740 -0.00718 2.00702 A38 1.87198 -0.00029 0.00000 0.00302 0.00304 1.87502 A39 1.95121 0.00052 0.00000 0.00317 0.00309 1.95430 A40 1.97789 0.00066 0.00000 -0.00417 -0.00402 1.97387 A41 1.85505 0.00008 0.00000 0.00885 0.00831 1.86336 A42 1.91904 -0.00051 0.00000 -0.00528 -0.00521 1.91383 A43 1.87487 -0.00017 0.00000 0.00731 0.00754 1.88241 A44 1.90614 -0.00018 0.00000 -0.00317 -0.00330 1.90284 A45 1.92998 0.00015 0.00000 -0.00303 -0.00289 1.92709 A46 2.08151 -0.00008 0.00000 -0.00079 -0.00081 2.08070 A47 2.09654 0.00012 0.00000 0.00038 0.00036 2.09690 A48 2.10123 -0.00005 0.00000 -0.00072 -0.00075 2.10048 A49 2.06329 0.00025 0.00000 0.00137 0.00137 2.06466 A50 1.95608 -0.00031 0.00000 -0.00186 -0.00186 1.95422 A51 1.81126 0.00008 0.00000 0.00104 0.00097 1.81223 A52 1.84303 0.00055 0.00000 0.00211 0.00209 1.84513 A53 2.19689 0.00114 0.00000 0.01219 0.01219 2.20908 A54 2.23904 -0.00169 0.00000 -0.01372 -0.01373 2.22531 A55 1.88719 -0.00003 0.00000 -0.00013 -0.00013 1.88706 A56 1.88279 -0.00018 0.00000 -0.00292 -0.00292 1.87987 A57 1.83938 0.00079 0.00000 0.00233 0.00233 1.84171 A58 1.92211 0.00075 0.00000 0.00212 0.00067 1.92278 D1 0.00060 0.00001 0.00000 0.00354 0.00354 0.00413 D2 3.14115 0.00010 0.00000 -0.00200 -0.00200 3.13915 D3 0.00155 0.00006 0.00000 -0.00149 -0.00149 0.00005 D4 -3.13900 -0.00003 0.00000 0.00406 0.00405 -3.13495 D5 0.00284 0.00041 0.00000 0.01745 0.01745 0.02029 D6 3.13165 0.00013 0.00000 0.00601 0.00600 3.13765 D7 -0.00997 -0.00020 0.00000 -0.00880 -0.00879 -0.01876 D8 -3.05949 -0.00007 0.00000 -0.01416 -0.01423 -3.07372 D9 -3.13957 0.00007 0.00000 0.00194 0.00197 -3.13760 D10 0.09409 0.00020 0.00000 -0.00342 -0.00346 0.09063 D11 -3.03304 -0.00019 0.00000 -0.02187 -0.02206 -3.05510 D12 1.16557 -0.00016 0.00000 -0.02369 -0.02347 1.14210 D13 -0.87442 -0.00010 0.00000 -0.01386 -0.01389 -0.88831 D14 -0.92707 -0.00010 0.00000 -0.02139 -0.02158 -0.94865 D15 -3.01164 -0.00006 0.00000 -0.02321 -0.02299 -3.03463 D16 1.23155 -0.00001 0.00000 -0.01338 -0.01341 1.21814 D17 1.12499 -0.00004 0.00000 -0.01910 -0.01929 1.10570 D18 -0.95959 -0.00000 0.00000 -0.02092 -0.02070 -0.98029 D19 -2.99958 0.00005 0.00000 -0.01110 -0.01112 -3.01070 D20 -2.99703 -0.00007 0.00000 -0.00165 -0.00165 -2.99868 D21 1.20969 0.00001 0.00000 -0.00091 -0.00091 1.20878 D22 -0.89574 0.00003 0.00000 -0.00045 -0.00044 -0.89618 D23 -3.13420 0.00012 0.00000 0.00586 0.00586 -3.12834 D24 0.00703 -0.00006 0.00000 -0.00025 -0.00025 0.00678 D25 -0.00583 0.00003 0.00000 -0.00078 -0.00078 -0.00661 D26 3.13540 -0.00016 0.00000 -0.00690 -0.00689 3.12851 D27 -0.00511 0.00015 0.00000 0.00242 0.00241 -0.00270 D28 3.11964 0.00030 0.00000 0.00977 0.00978 3.12942 D29 -3.13622 0.00022 0.00000 0.00767 0.00764 -3.12858 D30 -0.01147 0.00037 0.00000 0.01501 0.01501 0.00354 D31 -3.12335 -0.00039 0.00000 -0.01343 -0.01344 -3.13679 D32 0.00550 -0.00048 0.00000 -0.01983 -0.01983 -0.01433 D33 -3.08988 -0.00009 0.00000 0.00480 0.00480 -3.08508 D34 -0.04271 -0.00024 0.00000 -0.00876 -0.00876 -0.05147 D35 0.05207 0.00010 0.00000 0.01090 0.01090 0.06297 D36 3.09924 -0.00006 0.00000 -0.00266 -0.00266 3.09658 D37 -0.00507 -0.00001 0.00000 -0.00239 -0.00239 -0.00745 D38 3.13618 -0.00019 0.00000 -0.00830 -0.00829 3.12789 D39 0.00094 -0.00014 0.00000 -0.00162 -0.00161 -0.00067 D40 -3.11975 -0.00034 0.00000 -0.01078 -0.01078 -3.13053 D41 0.01229 -0.00011 0.00000 -0.00402 -0.00402 0.00827 D42 3.05882 -0.00004 0.00000 0.00338 0.00333 3.06215 D43 3.13632 0.00006 0.00000 0.00370 0.00369 3.14001 D44 -0.10033 0.00013 0.00000 0.01110 0.01105 -0.08928 D45 -1.61496 -0.00002 0.00000 0.04166 0.04160 -1.57337 D46 2.66547 0.00009 0.00000 0.04364 0.04368 2.70915 D47 0.47421 -0.00012 0.00000 0.03932 0.03929 0.51350 D48 0.51029 0.00016 0.00000 0.04931 0.04925 0.55954 D49 -1.49247 0.00028 0.00000 0.05129 0.05134 -1.44113 D50 2.59946 0.00006 0.00000 0.04697 0.04695 2.64640 D51 2.53569 -0.00020 0.00000 0.03710 0.03694 2.57263 D52 0.53293 -0.00009 0.00000 0.03907 0.03903 0.57196 D53 -1.65833 -0.00031 0.00000 0.03476 0.03463 -1.62370 D54 2.03824 -0.00026 0.00000 -0.07327 -0.07328 1.96496 D55 -0.13857 -0.00056 0.00000 -0.07898 -0.07906 -0.21763 D56 -2.20096 -0.00021 0.00000 -0.07759 -0.07760 -2.27856 D57 -0.65252 0.00003 0.00000 -0.00547 -0.00531 -0.65783 D58 -2.81208 -0.00000 0.00000 0.00247 0.00256 -2.80951 D59 1.30378 -0.00021 0.00000 -0.00081 -0.00077 1.30300 D60 1.39840 0.00004 0.00000 -0.00627 -0.00621 1.39219 D61 -0.76115 0.00000 0.00000 0.00167 0.00166 -0.75949 D62 -2.92849 -0.00020 0.00000 -0.00161 -0.00168 -2.93016 D63 -2.74895 -0.00003 0.00000 -0.00553 -0.00541 -2.75436 D64 1.37468 -0.00006 0.00000 0.00241 0.00246 1.37714 D65 -0.79265 -0.00027 0.00000 -0.00087 -0.00087 -0.79353 D66 -1.20355 -0.00031 0.00000 0.04809 0.04786 -1.15569 D67 3.13848 0.00043 0.00000 0.05541 0.05565 -3.08906 D68 0.99778 0.00024 0.00000 0.05442 0.05441 1.05219 D69 2.65190 0.00016 0.00000 -0.02690 -0.02697 2.62493 D70 0.59673 -0.00004 0.00000 -0.03919 -0.03930 0.55743 D71 -1.49266 0.00001 0.00000 -0.03787 -0.03785 -1.53051 D72 -1.49720 -0.00038 0.00000 -0.03087 -0.03091 -1.52811 D73 2.73081 -0.00058 0.00000 -0.04316 -0.04324 2.68757 D74 0.64143 -0.00053 0.00000 -0.04185 -0.04179 0.59964 D75 0.68983 0.00020 0.00000 -0.02958 -0.02956 0.66027 D76 -1.36534 -0.00000 0.00000 -0.04187 -0.04189 -1.40723 D77 2.82846 0.00005 0.00000 -0.04055 -0.04044 2.78802 D78 -3.10199 -0.00045 0.00000 -0.02316 -0.02330 -3.12530 D79 1.17130 -0.00040 0.00000 -0.02048 -0.02034 1.15096 D80 -0.97425 -0.00057 0.00000 -0.02138 -0.02137 -0.99562 D81 -2.48030 -0.00019 0.00000 0.03932 0.03952 -2.44079 D82 0.77435 -0.00020 0.00000 0.03144 0.03164 0.80599 D83 -0.43670 0.00017 0.00000 0.05253 0.05233 -0.38438 D84 2.81795 0.00016 0.00000 0.04465 0.04445 2.86239 D85 1.65712 0.00014 0.00000 0.05138 0.05138 1.70850 D86 -1.37142 0.00014 0.00000 0.04349 0.04350 -1.32791 D87 -0.29196 0.00037 0.00000 0.07442 0.07453 -0.21743 D88 -2.41430 -0.00035 0.00000 0.07055 0.07054 -2.34376 D89 1.79029 -0.00011 0.00000 0.07169 0.07163 1.86192 Item Value Threshold Converged? Maximum Force 0.002658 0.002500 NO RMS Force 0.000481 0.001667 YES Maximum Displacement 0.197954 0.010000 NO RMS Displacement 0.044205 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.362120 0.000000 3 C 6.918602 4.389689 0.000000 4 C 2.668862 2.121817 5.869939 0.000000 5 C 2.306236 3.518077 7.108484 1.410661 0.000000 6 C 2.224856 2.204498 5.133622 1.397264 2.383372 7 C 6.458889 4.059054 1.526258 5.579247 6.869118 8 C 5.928395 4.677308 2.586239 5.720335 6.851092 9 C 4.396537 3.756081 3.224672 4.375557 5.407961 10 C 4.428242 2.549839 3.368772 3.643809 4.891615 11 N 3.537892 4.281806 8.064352 2.417008 1.351283 12 N 1.338597 4.437659 7.557593 2.378146 1.347767 13 N 1.337981 3.526078 5.742608 2.443769 2.814694 14 N 4.030486 1.312612 5.486583 1.382524 2.556807 15 N 3.565959 1.385832 4.058963 2.206243 3.523764 16 O 7.788549 4.527878 1.418342 6.299900 7.604724 17 O 6.484996 5.415545 3.782028 6.454421 7.568602 18 O 4.001511 4.634652 4.566917 4.758593 5.539756 19 O 5.695943 2.776810 2.442531 4.465131 5.824596 20 H 1.087984 5.396822 7.598855 3.756568 3.269875 21 H 5.421174 1.080168 4.061937 3.177732 4.552300 22 H 7.593216 5.448963 1.103765 6.804013 7.980777 23 H 6.167201 3.951083 1.100727 5.159913 6.307295 24 H 7.425795 4.790019 2.132850 6.472476 7.802337 25 H 6.403849 5.495458 2.699553 6.403339 7.448313 26 H 4.208690 3.685086 2.991666 4.128270 5.086058 27 H 4.644981 3.108354 4.258355 4.068742 5.242319 28 H 3.842971 5.268458 8.965473 3.320831 2.042914 29 H 4.353576 4.092574 8.023196 2.627766 2.052140 30 H 8.149874 4.945048 1.950679 6.603321 7.840068 31 H 7.438249 6.098456 3.885444 7.299680 8.458770 32 H 3.030441 4.361822 5.074438 4.081038 4.703946 6 7 8 9 10 6 C 0.000000 7 C 4.638762 0.000000 8 C 4.519983 1.539376 0.000000 9 C 3.093261 2.381129 1.532755 0.000000 10 C 2.554638 2.343749 2.371814 1.548239 0.000000 11 N 3.645285 7.943846 8.068770 6.670118 6.056570 12 N 2.683256 7.233108 6.923828 5.403082 5.195684 13 N 1.346171 5.166039 4.633558 3.104654 3.121786 14 N 2.295224 5.298486 5.807290 4.705261 3.667917 15 N 1.379632 3.466712 3.664718 2.517292 1.468403 16 O 5.807285 2.375762 3.783960 4.386716 4.102339 17 O 5.189079 2.448557 1.419475 2.385854 2.913108 18 O 3.365569 3.646091 2.445274 1.394399 2.483088 19 O 3.654198 1.445132 2.378374 2.378165 1.413049 20 H 3.213151 7.102286 6.367888 4.871849 5.146149 21 H 3.228009 3.784263 4.721210 4.127129 2.817363 22 H 5.983992 2.150502 2.782740 3.709598 4.192462 23 H 4.496466 2.163095 2.868529 3.000096 3.251388 24 H 5.562095 1.096923 2.185243 3.302962 3.119877 25 H 5.209712 2.207441 1.099551 2.191847 3.345467 26 H 2.990192 2.699124 2.143604 1.103040 2.153340 27 H 2.972170 2.993146 2.838112 2.177679 1.096788 28 H 4.426046 8.845179 8.875588 7.431897 6.916932 29 H 4.001489 7.964547 8.277647 6.971306 6.193947 30 H 6.237320 3.219884 4.512291 5.016772 4.822749 31 H 6.076472 2.653659 1.947548 3.231040 3.693799 32 H 2.709191 4.270490 3.267732 1.910595 2.670341 11 12 13 14 15 11 N 0.000000 12 N 2.323184 0.000000 13 N 4.165159 2.411236 0.000000 14 N 3.065634 3.718547 3.590161 0.000000 15 N 4.622727 4.040920 2.458805 2.262270 0.000000 16 O 8.403229 8.260424 6.645045 5.612188 4.607174 17 O 8.824315 7.563609 5.182384 6.577004 4.357872 18 O 6.878299 5.214898 2.823833 5.400482 3.261664 19 O 6.847167 6.330594 4.427987 4.070125 2.329210 20 H 4.380118 2.058075 2.059611 5.117535 4.486269 21 H 5.197729 5.514729 4.508642 2.132936 2.143764 22 H 8.972033 8.319230 6.427576 6.519473 5.001303 23 H 7.239142 6.739037 5.093202 4.883329 3.611247 24 H 8.852066 8.203648 6.111251 6.080307 4.318857 25 H 8.664756 7.432838 5.188502 6.555830 4.490665 26 H 6.292547 5.108879 3.052790 4.482929 2.590708 27 H 6.417410 5.464799 3.371265 4.156843 2.099795 28 H 1.008543 2.511737 4.718556 4.070218 5.515814 29 H 1.008370 3.240025 4.773422 2.787271 4.728381 30 H 8.546245 8.533772 7.092208 5.885162 5.138934 31 H 9.690656 8.500518 6.130576 7.315240 5.152267 32 H 6.053248 4.273298 1.915806 4.916412 2.990267 16 17 18 19 20 16 O 0.000000 17 O 4.778122 0.000000 18 O 5.766519 2.699362 0.000000 19 O 2.862177 3.035601 3.602498 0.000000 20 H 8.580155 6.831142 4.198479 6.471348 0.000000 21 H 3.895716 5.429183 5.178770 2.495016 6.439209 22 H 2.091131 3.921914 4.914926 3.381329 8.170077 23 H 2.091225 4.227600 4.322081 2.670753 6.858779 24 H 2.522861 2.556385 4.426555 2.051522 8.062207 25 H 4.037844 2.086298 2.894355 3.312913 6.742499 26 H 4.205197 3.317563 2.076552 2.775084 4.721820 27 H 4.915701 2.831216 2.605833 2.069010 5.283632 28 H 9.356771 9.610438 7.511836 7.780271 4.493626 29 H 8.191280 9.057613 7.344564 6.806591 5.273446 30 H 0.968853 5.614567 6.397834 3.681243 8.951091 31 H 4.767655 0.969826 3.631248 3.501655 7.788554 32 H 6.214327 3.621982 0.985251 3.969320 3.224921 21 22 23 24 25 21 H 0.000000 22 H 5.162871 0.000000 23 H 3.832886 1.781591 0.000000 24 H 4.336104 2.514771 3.048477 0.000000 25 H 5.562904 2.476510 2.929925 2.777922 0.000000 26 H 4.125321 3.459273 2.420884 3.761508 2.411835 27 H 3.354317 5.022032 4.286648 3.498441 3.891105 28 H 6.200670 9.837994 8.106869 9.774477 9.432407 29 H 4.867191 8.984781 7.241165 8.817087 8.916490 30 H 4.344426 2.395590 2.287761 3.452961 4.616831 31 H 5.973673 3.845809 4.533388 2.397582 2.329450 32 H 5.081466 5.530704 4.653779 5.133845 3.726982 26 27 28 29 30 26 H 0.000000 27 H 3.043914 0.000000 28 H 7.039881 7.239083 0.000000 29 H 6.598220 6.580993 1.749760 0.000000 30 H 4.646826 5.717165 9.481765 8.298058 0.000000 31 H 4.052636 3.634662 10.501560 9.876864 5.612188 32 H 2.275795 2.811232 6.629133 6.595028 6.783556 31 32 31 H 0.000000 32 H 4.571815 0.000000 Framework group C1[X(C10H13N5O4)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.955349 -1.779767 0.536875 2 6 0 0.679167 1.679722 -0.833899 3 6 0 -3.198443 1.313809 1.190853 4 6 0 2.473812 0.738086 -0.205662 5 6 0 3.771968 0.348175 0.185137 6 6 0 1.494804 -0.258270 -0.171528 7 6 0 -3.093299 0.411825 -0.035863 8 6 0 -2.926450 -1.087597 0.270037 9 6 0 -1.400894 -1.222104 0.332675 10 6 0 -0.980964 -0.255372 -0.801403 11 7 0 4.805651 1.218099 0.211518 12 7 0 3.989870 -0.930417 0.551467 13 7 0 1.684373 -1.539777 0.194505 14 7 0 1.944502 1.949006 -0.611713 15 7 0 0.331023 0.363715 -0.574188 16 8 0 -3.461805 2.629726 0.731836 17 8 0 -3.388883 -1.894921 -0.802013 18 8 0 -0.958009 -2.535607 0.181311 19 8 0 -1.946413 0.775843 -0.836208 20 1 0 3.180307 -2.800756 0.838016 21 1 0 -0.068455 2.385064 -1.166037 22 1 0 -4.014064 0.940745 1.834188 23 1 0 -2.263589 1.265978 1.769956 24 1 0 -3.981263 0.587558 -0.655442 25 1 0 -3.399361 -1.378107 1.219232 26 1 0 -1.063782 -0.780076 1.285389 27 1 0 -0.961628 -0.793725 -1.756780 28 1 0 5.725973 0.881928 0.450593 29 1 0 4.674611 2.169677 -0.095300 30 1 0 -3.401334 3.230820 1.489271 31 1 0 -4.348370 -1.771891 -0.871378 32 1 0 0.023599 -2.492958 0.254429 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7351689 0.2407682 0.1960499 311 basis functions, 584 primitive gaussians, 311 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1517.3634938111 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -963.513177074 A.U. after 16 cycles Convg = 0.5633D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001142135 RMS 0.000274210 Step number 14 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.15D+00 RLast= 3.01D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00106 0.00181 0.00268 0.00731 0.01288 Eigenvalues --- 0.01375 0.01609 0.01872 0.02100 0.02157 Eigenvalues --- 0.02236 0.02315 0.02369 0.02587 0.02778 Eigenvalues --- 0.02904 0.03061 0.03305 0.03593 0.04152 Eigenvalues --- 0.04357 0.04833 0.05348 0.05365 0.05483 Eigenvalues --- 0.05585 0.05940 0.05943 0.06021 0.06363 Eigenvalues --- 0.07179 0.07700 0.08841 0.10085 0.11019 Eigenvalues --- 0.13699 0.14041 0.15567 0.15982 0.15993 Eigenvalues --- 0.16001 0.16012 0.16057 0.16158 0.16516 Eigenvalues --- 0.17691 0.19306 0.20049 0.21989 0.23250 Eigenvalues --- 0.23721 0.24287 0.24983 0.25016 0.25159 Eigenvalues --- 0.26114 0.27359 0.27625 0.28464 0.33864 Eigenvalues --- 0.34074 0.34244 0.34406 0.34524 0.34649 Eigenvalues --- 0.36173 0.38638 0.38833 0.39938 0.40407 Eigenvalues --- 0.41321 0.41375 0.42809 0.43278 0.44139 Eigenvalues --- 0.47460 0.49842 0.50468 0.51080 0.51265 Eigenvalues --- 0.51293 0.51754 0.53024 0.53497 0.54685 Eigenvalues --- 0.55415 0.61168 0.62774 0.64269 0.86684 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.136 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.29182 -0.29182 Cosine: 0.704 > 0.500 Length: 1.421 GDIIS step was calculated using 2 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.05100475 RMS(Int)= 0.00078512 Iteration 2 RMS(Cart)= 0.00178777 RMS(Int)= 0.00019843 Iteration 3 RMS(Cart)= 0.00000224 RMS(Int)= 0.00019843 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019843 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52958 -0.00019 -0.00022 -0.00006 -0.00027 2.52931 R2 2.52842 0.00041 0.00004 0.00082 0.00087 2.52928 R3 2.05599 -0.00023 -0.00091 -0.00153 -0.00244 2.05355 R4 2.48048 0.00013 0.00022 0.00105 0.00126 2.48174 R5 2.61884 -0.00056 -0.00091 -0.00261 -0.00351 2.61534 R6 2.04122 -0.00002 -0.00068 -0.00082 -0.00149 2.03973 R7 2.88421 -0.00047 0.00002 -0.00143 -0.00141 2.88280 R8 2.68028 0.00018 0.00009 0.00050 0.00060 2.68087 R9 2.08581 -0.00001 -0.00018 -0.00021 -0.00038 2.08543 R10 2.08007 0.00002 -0.00002 -0.00001 -0.00003 2.08004 R11 2.66576 0.00013 -0.00013 0.00011 -0.00003 2.66573 R12 2.64045 0.00050 -0.00023 0.00066 0.00043 2.64087 R13 2.61259 -0.00044 -0.00021 -0.00050 -0.00072 2.61187 R14 2.55355 -0.00002 -0.00039 -0.00035 -0.00074 2.55282 R15 2.54691 0.00010 0.00000 0.00021 0.00021 2.54712 R16 2.54389 0.00024 0.00004 0.00033 0.00037 2.54426 R17 2.60713 -0.00040 -0.00104 -0.00298 -0.00401 2.60312 R18 2.90900 0.00083 0.00015 0.00320 0.00331 2.91230 R19 2.73090 -0.00040 -0.00065 -0.00219 -0.00300 2.72790 R20 2.07288 0.00009 -0.00005 0.00024 0.00019 2.07307 R21 2.89649 0.00048 0.00088 0.00342 0.00443 2.90092 R22 2.68242 -0.00076 -0.00091 -0.00329 -0.00419 2.67823 R23 2.07785 -0.00004 0.00042 0.00041 0.00082 2.07867 R24 2.92575 0.00043 -0.00008 0.00033 0.00037 2.92612 R25 2.63503 -0.00114 -0.00007 -0.00168 -0.00175 2.63329 R26 2.08444 0.00036 -0.00039 0.00037 -0.00001 2.08443 R27 2.77488 0.00098 0.00253 0.00445 0.00698 2.78186 R28 2.67028 -0.00045 -0.00158 -0.00391 -0.00555 2.66472 R29 2.07263 -0.00001 0.00004 -0.00025 -0.00021 2.07242 R30 1.90587 -0.00017 -0.00049 -0.00086 -0.00136 1.90451 R31 1.90554 -0.00027 -0.00048 -0.00102 -0.00150 1.90404 R32 1.83087 -0.00007 -0.00003 -0.00015 -0.00019 1.83068 R33 1.83271 -0.00008 0.00009 0.00010 0.00019 1.83289 R34 1.86185 0.00010 0.00057 -0.00006 0.00051 1.86237 A1 2.24352 0.00000 0.00001 0.00015 0.00014 2.24365 A2 2.01820 -0.00002 0.00007 -0.00013 -0.00009 2.01810 A3 2.02146 0.00002 -0.00008 0.00007 -0.00005 2.02141 A4 1.98806 0.00011 -0.00060 -0.00141 -0.00206 1.98600 A5 2.19604 0.00000 -0.00000 0.00080 0.00079 2.19683 A6 2.09884 -0.00011 0.00055 0.00091 0.00146 2.10029 A7 1.87652 0.00007 -0.00065 -0.00103 -0.00168 1.87484 A8 1.89613 -0.00006 -0.00007 -0.00025 -0.00032 1.89581 A9 1.91630 -0.00001 0.00104 0.00161 0.00264 1.91894 A10 1.94443 -0.00001 0.00046 0.00061 0.00107 1.94551 A11 1.94796 0.00001 -0.00084 -0.00032 -0.00116 1.94679 A12 1.88205 -0.00001 0.00010 -0.00056 -0.00047 1.88159 A13 2.02742 0.00001 -0.00012 -0.00103 -0.00116 2.02626 A14 2.31282 0.00012 0.00053 0.00215 0.00268 2.31550 A15 1.94281 -0.00012 -0.00043 -0.00091 -0.00140 1.94141 A16 2.13108 0.00006 0.00015 0.00073 0.00088 2.13195 A17 2.07864 0.00003 -0.00034 -0.00073 -0.00106 2.07758 A18 2.07345 -0.00009 0.00018 0.00001 0.00019 2.07364 A19 2.19790 -0.00018 0.00059 0.00241 0.00300 2.20089 A20 1.83634 -0.00006 0.00010 -0.00026 -0.00017 1.83617 A21 2.24891 0.00024 -0.00066 -0.00221 -0.00286 2.24605 A22 2.00798 -0.00013 0.00115 -0.00085 0.00060 2.00858 A23 1.92937 0.00016 0.00203 0.00423 0.00651 1.93588 A24 1.87920 0.00012 -0.00052 0.00091 0.00020 1.87939 A25 1.84356 -0.00026 -0.00145 -0.00609 -0.00825 1.83531 A26 1.93481 0.00001 0.00152 0.00374 0.00536 1.94017 A27 1.86426 0.00011 -0.00301 -0.00205 -0.00482 1.85944 A28 1.77366 -0.00004 -0.00233 -0.00285 -0.00575 1.76791 A29 1.94830 -0.00001 0.00062 -0.00004 0.00067 1.94897 A30 1.96306 0.00001 0.00112 0.00166 0.00298 1.96604 A31 1.88095 -0.00001 0.00032 0.00066 0.00108 1.88203 A32 1.94939 -0.00006 0.00015 -0.00175 -0.00134 1.94804 A33 1.94077 0.00009 -0.00006 0.00184 0.00166 1.94242 A34 1.75710 -0.00020 0.00070 0.00085 0.00096 1.75806 A35 1.97616 -0.00030 -0.00044 0.00009 -0.00014 1.97602 A36 1.88002 -0.00016 0.00016 -0.00250 -0.00223 1.87779 A37 2.00702 0.00065 -0.00210 -0.00106 -0.00287 2.00415 A38 1.87502 -0.00010 0.00089 0.00281 0.00375 1.87876 A39 1.95430 0.00005 0.00090 -0.00012 0.00067 1.95497 A40 1.97387 0.00090 -0.00117 -0.00322 -0.00416 1.96971 A41 1.86336 0.00006 0.00243 0.00622 0.00795 1.87131 A42 1.91383 -0.00017 -0.00152 -0.00172 -0.00320 1.91064 A43 1.88241 -0.00066 0.00220 0.00344 0.00592 1.88833 A44 1.90284 -0.00025 -0.00096 -0.00564 -0.00677 1.89607 A45 1.92709 0.00013 -0.00084 0.00135 0.00070 1.92778 A46 2.08070 0.00000 -0.00024 -0.00054 -0.00084 2.07986 A47 2.09690 0.00001 0.00010 -0.00011 -0.00006 2.09684 A48 2.10048 -0.00003 -0.00022 -0.00083 -0.00111 2.09937 A49 2.06466 0.00011 0.00040 0.00131 0.00172 2.06637 A50 1.95422 0.00003 -0.00054 -0.00210 -0.00264 1.95158 A51 1.81223 -0.00003 0.00028 0.00076 0.00098 1.81321 A52 1.84513 0.00011 0.00061 0.00229 0.00286 1.84799 A53 2.20908 -0.00053 0.00356 0.00823 0.01178 2.22086 A54 2.22531 0.00042 -0.00401 -0.00961 -0.01365 2.21167 A55 1.88706 -0.00006 -0.00004 -0.00057 -0.00061 1.88645 A56 1.87987 0.00039 -0.00085 0.00163 0.00078 1.88064 A57 1.84171 0.00017 0.00068 -0.00016 0.00052 1.84223 A58 1.92278 0.00049 0.00020 0.00214 0.00051 1.92330 D1 0.00413 -0.00014 0.00103 -0.00360 -0.00258 0.00156 D2 3.13915 0.00030 -0.00058 0.01190 0.01130 -3.13274 D3 0.00005 0.00015 -0.00044 0.00620 0.00574 0.00580 D4 -3.13495 -0.00028 0.00118 -0.00933 -0.00816 3.14008 D5 0.02029 -0.00055 0.00509 -0.02280 -0.01771 0.00258 D6 3.13765 -0.00024 0.00175 -0.00809 -0.00639 3.13125 D7 -0.01876 0.00037 -0.00257 0.01669 0.01413 -0.00463 D8 -3.07372 0.00030 -0.00415 0.00652 0.00222 -3.07150 D9 -3.13760 0.00008 0.00058 0.00288 0.00351 -3.13409 D10 0.09063 0.00001 -0.00101 -0.00729 -0.00841 0.08222 D11 -3.05510 -0.00010 -0.00644 -0.01639 -0.02307 -3.07817 D12 1.14210 0.00020 -0.00685 -0.01103 -0.01760 1.12450 D13 -0.88831 -0.00008 -0.00405 -0.01138 -0.01547 -0.90378 D14 -0.94865 -0.00010 -0.00630 -0.01640 -0.02294 -0.97159 D15 -3.03463 0.00020 -0.00671 -0.01104 -0.01747 -3.05210 D16 1.21814 -0.00008 -0.00391 -0.01139 -0.01534 1.20280 D17 1.10570 -0.00016 -0.00563 -0.01631 -0.02218 1.08352 D18 -0.98029 0.00015 -0.00604 -0.01095 -0.01671 -0.99700 D19 -3.01070 -0.00014 -0.00325 -0.01130 -0.01458 -3.02528 D20 -2.99868 -0.00007 -0.00048 -0.00637 -0.00685 -3.00553 D21 1.20878 -0.00004 -0.00026 -0.00577 -0.00603 1.20275 D22 -0.89618 -0.00003 -0.00013 -0.00525 -0.00538 -0.90156 D23 -3.12834 -0.00013 0.00171 -0.00545 -0.00373 -3.13207 D24 0.00678 -0.00002 -0.00007 -0.00236 -0.00242 0.00436 D25 -0.00661 0.00021 -0.00023 0.00889 0.00869 0.00208 D26 3.12851 0.00032 -0.00201 0.01198 0.01001 3.13852 D27 -0.00270 0.00005 0.00070 0.00576 0.00644 0.00374 D28 3.12942 -0.00005 0.00285 0.00027 0.00312 3.13254 D29 -3.12858 -0.00022 0.00223 -0.00562 -0.00341 -3.13199 D30 0.00354 -0.00032 0.00438 -0.01111 -0.00673 -0.00319 D31 -3.13679 0.00020 -0.00392 0.00676 0.00282 -3.13397 D32 -0.01433 0.00053 -0.00579 0.02057 0.01479 0.00046 D33 -3.08508 0.00005 0.00140 0.00610 0.00751 -3.07757 D34 -0.05147 -0.00015 -0.00256 -0.00950 -0.01204 -0.06351 D35 0.06297 -0.00006 0.00318 0.00303 0.00620 0.06917 D36 3.09658 -0.00026 -0.00078 -0.01257 -0.01335 3.08323 D37 -0.00745 0.00006 -0.00070 0.00134 0.00066 -0.00679 D38 3.12789 0.00016 -0.00242 0.00433 0.00193 3.12982 D39 -0.00067 -0.00011 -0.00047 -0.00723 -0.00767 -0.00835 D40 -3.13053 0.00002 -0.00315 -0.00045 -0.00359 -3.13412 D41 0.00827 -0.00001 -0.00117 -0.00262 -0.00381 0.00445 D42 3.06215 -0.00000 0.00097 0.00886 0.00969 3.07185 D43 3.14001 -0.00012 0.00108 -0.00829 -0.00721 3.13281 D44 -0.08928 -0.00011 0.00322 0.00319 0.00630 -0.08299 D45 -1.57337 0.00007 0.01214 0.02951 0.04155 -1.53181 D46 2.70915 0.00011 0.01275 0.03028 0.04308 2.75223 D47 0.51350 -0.00002 0.01146 0.02654 0.03796 0.55146 D48 0.55954 0.00001 0.01437 0.02991 0.04417 0.60371 D49 -1.44113 0.00004 0.01498 0.03068 0.04570 -1.39543 D50 2.64640 -0.00008 0.01370 0.02694 0.04058 2.68698 D51 2.57263 0.00000 0.01078 0.02596 0.03654 2.60917 D52 0.57196 0.00004 0.01139 0.02673 0.03807 0.61003 D53 -1.62370 -0.00009 0.01011 0.02299 0.03295 -1.59075 D54 1.96496 -0.00034 -0.02138 -0.05500 -0.07638 1.88858 D55 -0.21763 -0.00011 -0.02307 -0.05254 -0.07562 -0.29325 D56 -2.27856 -0.00005 -0.02265 -0.05286 -0.07548 -2.35404 D57 -0.65783 0.00015 -0.00155 0.00078 -0.00058 -0.65841 D58 -2.80951 -0.00035 0.00075 0.00146 0.00233 -2.80719 D59 1.30300 -0.00010 -0.00023 0.00339 0.00320 1.30621 D60 1.39219 0.00012 -0.00181 -0.00034 -0.00209 1.39011 D61 -0.75949 -0.00038 0.00048 0.00035 0.00082 -0.75867 D62 -2.93016 -0.00013 -0.00049 0.00228 0.00170 -2.92846 D63 -2.75436 0.00019 -0.00158 0.00130 -0.00014 -2.75450 D64 1.37714 -0.00031 0.00072 0.00199 0.00277 1.37991 D65 -0.79353 -0.00006 -0.00026 0.00392 0.00365 -0.78988 D66 -1.15569 -0.00003 0.01397 0.03391 0.04760 -1.10809 D67 -3.08906 0.00002 0.01624 0.03695 0.05348 -3.03558 D68 1.05219 0.00005 0.01588 0.03752 0.05338 1.10558 D69 2.62493 -0.00040 -0.00787 -0.02484 -0.03277 2.59216 D70 0.55743 -0.00014 -0.01147 -0.03125 -0.04283 0.51460 D71 -1.53051 -0.00023 -0.01104 -0.03555 -0.04653 -1.57704 D72 -1.52811 -0.00057 -0.00902 -0.02470 -0.03377 -1.56188 D73 2.68757 -0.00031 -0.01262 -0.03112 -0.04383 2.64374 D74 0.59964 -0.00039 -0.01220 -0.03541 -0.04753 0.55210 D75 0.66027 -0.00011 -0.00863 -0.02339 -0.03198 0.62829 D76 -1.40723 0.00015 -0.01223 -0.02980 -0.04204 -1.44927 D77 2.78802 0.00007 -0.01180 -0.03409 -0.04574 2.74228 D78 -3.12530 -0.00015 -0.00680 -0.02612 -0.03313 3.12476 D79 1.15096 -0.00013 -0.00594 -0.02656 -0.03230 1.11866 D80 -0.99562 -0.00055 -0.00624 -0.02943 -0.03566 -1.03128 D81 -2.44079 0.00020 0.01153 0.05183 0.06361 -2.37717 D82 0.80599 0.00014 0.00923 0.03863 0.04812 0.85411 D83 -0.38438 0.00037 0.01527 0.05987 0.07487 -0.30951 D84 2.86239 0.00031 0.01297 0.04667 0.05938 2.92178 D85 1.70850 -0.00001 0.01499 0.06028 0.07528 1.78377 D86 -1.32791 -0.00006 0.01270 0.04708 0.05979 -1.26813 D87 -0.21743 0.00014 0.02175 0.05261 0.07456 -0.14286 D88 -2.34376 -0.00059 0.02059 0.05101 0.07163 -2.27213 D89 1.86192 0.00004 0.02090 0.05499 0.07585 1.93778 Item Value Threshold Converged? Maximum Force 0.001142 0.002500 YES RMS Force 0.000274 0.001667 YES Maximum Displacement 0.201267 0.010000 NO RMS Displacement 0.051627 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.360987 0.000000 3 C 6.864263 4.250721 0.000000 4 C 2.669649 2.122838 5.758224 0.000000 5 C 2.307392 3.519464 7.004772 1.410645 0.000000 6 C 2.223409 2.203711 5.053563 1.397490 2.382688 7 C 6.449863 4.009693 1.525513 5.547053 6.840973 8 C 5.936041 4.652609 2.587584 5.708926 6.842298 9 C 4.401558 3.740841 3.194603 4.368241 5.401480 10 C 4.411363 2.559028 3.329595 3.643110 4.886764 11 N 3.538346 4.285218 7.946791 2.417242 1.350893 12 N 1.338454 4.436885 7.477969 2.377486 1.347879 13 N 1.338440 3.524610 5.693593 2.446009 2.817002 14 N 4.030371 1.313279 5.350051 1.382142 2.557947 15 N 3.562070 1.383976 3.970170 2.204601 3.521463 16 O 7.709988 4.358116 1.418657 6.159852 7.471878 17 O 6.488594 5.415103 3.789601 6.459152 7.572974 18 O 4.013939 4.641417 4.541295 4.770638 5.550411 19 O 5.696573 2.785568 2.446108 4.475681 5.835059 20 H 1.086693 5.394392 7.559623 3.756045 3.269428 21 H 5.418962 1.079378 3.904660 3.177949 4.553162 22 H 7.552087 5.313523 1.103562 6.694505 7.877990 23 H 6.092072 3.788189 1.100710 5.020892 6.178322 24 H 7.430148 4.763934 2.132423 6.459509 7.791622 25 H 6.419624 5.456252 2.714664 6.383178 7.432962 26 H 4.223691 3.646798 2.950939 4.105778 5.068578 27 H 4.575590 3.139151 4.251494 4.054545 5.212934 28 H 3.841928 5.270465 8.854429 3.319792 2.041486 29 H 4.353467 4.098067 7.895801 2.628231 2.051098 30 H 8.053332 4.743612 1.950479 6.429609 7.672729 31 H 7.439921 6.064609 3.894351 7.282871 8.446732 32 H 3.043812 4.365918 5.042598 4.093063 4.716270 6 7 8 9 10 6 C 0.000000 7 C 4.619203 0.000000 8 C 4.519542 1.541125 0.000000 9 C 3.094949 2.378704 1.535098 0.000000 10 C 2.547440 2.340462 2.374709 1.548436 0.000000 11 N 3.644841 7.910728 8.055169 6.660340 6.055195 12 N 2.680683 7.213808 6.922142 5.400570 5.182947 13 N 1.346366 5.158258 4.642718 3.112806 3.103331 14 N 2.294001 5.253919 5.785623 4.691727 3.673296 15 N 1.377510 3.441547 3.659728 2.517041 1.472097 16 O 5.704603 2.373939 3.785498 4.354761 4.055073 17 O 5.194787 2.448787 1.417256 2.386971 2.914248 18 O 3.381451 3.643425 2.446406 1.393475 2.480228 19 O 3.658755 1.443543 2.371100 2.383011 1.410111 20 H 3.210979 7.098872 6.380305 4.879127 5.125983 21 H 3.226447 3.723396 4.687917 4.107520 2.831661 22 H 5.913698 2.149464 2.793305 3.689494 4.165449 23 H 4.391307 2.164358 2.862011 2.952695 3.194789 24 H 5.560177 1.097023 2.190728 3.312753 3.138599 25 H 5.208260 2.211440 1.099987 2.193290 3.347870 26 H 2.988607 2.695994 2.143967 1.103033 2.156337 27 H 2.935515 3.023610 2.863993 2.175420 1.096677 28 H 4.423839 8.814125 8.863609 7.422622 6.911817 29 H 4.001648 7.928260 8.261825 6.961175 6.197470 30 H 6.113259 3.218398 4.513114 4.978494 4.768141 31 H 6.066319 2.632693 1.946190 3.231001 3.673994 32 H 2.722565 4.263682 3.269691 1.910347 2.652726 11 12 13 14 15 11 N 0.000000 12 N 2.323076 0.000000 13 N 4.167044 2.411599 0.000000 14 N 3.068948 3.718409 3.590186 0.000000 15 N 4.621434 4.036450 2.455375 2.259732 0.000000 16 O 8.253378 8.153978 6.574386 5.441262 4.498544 17 O 8.828436 7.566446 5.185626 6.578075 4.363319 18 O 6.887092 5.224454 2.839540 5.408659 3.275354 19 O 6.861754 6.335457 4.425146 4.082950 2.334893 20 H 4.378800 2.056843 2.058937 5.116120 4.481640 21 H 5.201236 5.513258 4.505768 2.133285 2.142315 22 H 8.849285 8.246233 6.393722 6.380761 4.923068 23 H 7.097560 6.636614 5.023459 4.721981 3.498779 24 H 8.836538 8.199562 6.117156 6.055904 4.314577 25 H 8.640172 7.432120 5.206432 6.519622 4.480978 26 H 6.267009 5.105873 3.073864 4.447458 2.581246 27 H 6.398692 5.411262 3.299962 4.169881 2.098001 28 H 1.007826 2.510737 4.718754 4.072301 5.512684 29 H 1.007576 3.238938 4.775263 2.792243 4.728599 30 H 8.354419 8.400843 7.007232 5.673689 5.012109 31 H 9.675140 8.495543 6.129847 7.285882 5.133408 32 H 6.064335 4.284762 1.930971 4.923938 2.997133 16 17 18 19 20 16 O 0.000000 17 O 4.787520 0.000000 18 O 5.737136 2.700923 0.000000 19 O 2.855523 2.999700 3.593654 0.000000 20 H 8.517161 6.834650 4.209563 6.468485 0.000000 21 H 3.698094 5.425533 5.181707 2.502979 6.435597 22 H 2.091997 3.948285 4.903916 3.383591 8.148046 23 H 2.090678 4.219899 4.275136 2.685721 6.800331 24 H 2.527481 2.574190 4.439709 2.046665 8.070759 25 H 4.052970 2.085856 2.896058 3.316449 6.768170 26 H 4.163921 3.316630 2.076201 2.804772 4.744242 27 H 4.904459 2.864012 2.586015 2.066862 5.204612 28 H 9.213288 9.613423 7.519491 7.792505 4.491067 29 H 8.028509 9.063028 7.354500 6.824747 5.271507 30 H 0.968755 5.623775 6.361198 3.680584 8.873815 31 H 4.771426 0.969924 3.642626 3.433133 7.797434 32 H 6.171969 3.616121 0.985522 3.956842 3.236682 21 22 23 24 25 21 H 0.000000 22 H 5.006875 0.000000 23 H 3.661431 1.781111 0.000000 24 H 4.298942 2.507712 3.050080 0.000000 25 H 5.510744 2.499477 2.942328 2.773376 0.000000 26 H 4.079477 3.419010 2.364194 3.761361 2.409749 27 H 3.410296 5.032079 4.247804 3.567821 3.912545 28 H 6.202964 9.722658 7.973485 9.760032 9.411894 29 H 4.873442 8.848584 7.090964 8.798683 8.886409 30 H 4.115011 2.393872 2.288227 3.455152 4.633508 31 H 5.929673 3.885417 4.533117 2.378818 2.348755 32 H 5.081586 5.515655 4.602041 5.140863 3.737330 26 27 28 29 30 26 H 0.000000 27 H 3.038370 0.000000 28 H 7.018433 7.210095 0.000000 29 H 6.568650 6.576288 1.747892 0.000000 30 H 4.596676 5.694076 9.298107 8.088260 0.000000 31 H 4.053280 3.649451 10.487877 9.857643 5.622152 32 H 2.288921 2.752479 6.639309 6.606519 6.733586 31 32 31 H 0.000000 32 H 4.573288 0.000000 Framework group C1[X(C10H13N5O4)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.948372 -1.800280 0.480968 2 6 0 0.649850 1.678537 -0.796856 3 6 0 -3.102960 1.364898 1.174610 4 6 0 2.453864 0.734092 -0.196858 5 6 0 3.754860 0.340616 0.180643 6 6 0 1.481099 -0.269210 -0.187225 7 6 0 -3.082292 0.429219 -0.030076 8 6 0 -2.939737 -1.067668 0.307675 9 6 0 -1.413093 -1.220363 0.358362 10 6 0 -0.991169 -0.285047 -0.801301 11 7 0 4.785393 1.212954 0.224720 12 7 0 3.978250 -0.946057 0.514329 13 7 0 1.674291 -1.558276 0.149950 14 7 0 1.916937 1.948257 -0.581343 15 7 0 0.315199 0.354278 -0.573842 16 8 0 -3.323502 2.679083 0.687920 17 8 0 -3.423491 -1.889111 -0.741051 18 8 0 -0.988517 -2.541242 0.228800 19 8 0 -1.966854 0.728592 -0.896096 20 1 0 3.177012 -2.823569 0.766458 21 1 0 -0.103563 2.386454 -1.107147 22 1 0 -3.910777 1.045356 1.855179 23 1 0 -2.151679 1.291488 1.723462 24 1 0 -3.991084 0.618540 -0.614639 25 1 0 -3.405444 -1.331218 1.268731 26 1 0 -1.063555 -0.764228 1.299874 27 1 0 -0.942765 -0.858872 -1.734618 28 1 0 5.707753 0.872741 0.446573 29 1 0 4.652910 2.167741 -0.068607 30 1 0 -3.215389 3.295675 1.427252 31 1 0 -4.373649 -1.718877 -0.835776 32 1 0 -0.004107 -2.506666 0.260334 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7316788 0.2445092 0.1976956 311 basis functions, 584 primitive gaussians, 311 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1520.2163483753 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -963.513291297 A.U. after 12 cycles Convg = 0.6866D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001257803 RMS 0.000255550 Step number 15 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.58D-01 RLast= 3.26D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00119 0.00183 0.00268 0.00692 0.01275 Eigenvalues --- 0.01376 0.01581 0.01866 0.02107 0.02161 Eigenvalues --- 0.02236 0.02313 0.02371 0.02604 0.02765 Eigenvalues --- 0.02898 0.03065 0.03322 0.03873 0.04150 Eigenvalues --- 0.04792 0.04876 0.05323 0.05364 0.05531 Eigenvalues --- 0.05604 0.05932 0.05970 0.06011 0.06310 Eigenvalues --- 0.07200 0.07659 0.08849 0.09958 0.11015 Eigenvalues --- 0.13689 0.13955 0.15521 0.15893 0.15979 Eigenvalues --- 0.16001 0.16006 0.16012 0.16059 0.16504 Eigenvalues --- 0.17717 0.19276 0.20184 0.22000 0.23260 Eigenvalues --- 0.23720 0.24273 0.24980 0.25012 0.25567 Eigenvalues --- 0.26118 0.27389 0.27539 0.28491 0.33871 Eigenvalues --- 0.34081 0.34211 0.34391 0.34523 0.34648 Eigenvalues --- 0.36532 0.38580 0.39078 0.39931 0.40551 Eigenvalues --- 0.41319 0.41378 0.43101 0.43316 0.44141 Eigenvalues --- 0.47213 0.49863 0.50464 0.51072 0.51272 Eigenvalues --- 0.51298 0.51743 0.53015 0.53586 0.54680 Eigenvalues --- 0.55437 0.61170 0.63051 0.64273 0.85207 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.268 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.89528 0.12545 -0.02073 Cosine: 0.963 > 0.500 Length: 1.031 GDIIS step was calculated using 3 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.02085425 RMS(Int)= 0.00011129 Iteration 2 RMS(Cart)= 0.00019309 RMS(Int)= 0.00000468 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000468 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52931 0.00002 0.00001 0.00014 0.00016 2.52947 R2 2.52928 0.00023 -0.00009 0.00061 0.00053 2.52981 R3 2.05355 0.00066 0.00019 0.00102 0.00121 2.05476 R4 2.48174 0.00029 -0.00012 0.00072 0.00060 2.48234 R5 2.61534 0.00020 0.00030 -0.00047 -0.00017 2.61517 R6 2.03973 0.00056 0.00011 0.00095 0.00106 2.04079 R7 2.88280 0.00013 0.00015 -0.00047 -0.00032 2.88248 R8 2.68087 0.00015 -0.00006 0.00013 0.00007 2.68095 R9 2.08543 0.00003 0.00003 0.00013 0.00015 2.08558 R10 2.08004 -0.00005 0.00000 -0.00004 -0.00004 2.08000 R11 2.66573 0.00022 -0.00001 0.00033 0.00033 2.66606 R12 2.64087 0.00049 -0.00006 0.00068 0.00062 2.64149 R13 2.61187 -0.00011 0.00006 0.00016 0.00023 2.61210 R14 2.55282 0.00048 0.00005 0.00067 0.00072 2.55354 R15 2.54712 0.00010 -0.00002 0.00035 0.00033 2.54745 R16 2.54426 0.00014 -0.00004 0.00019 0.00015 2.54442 R17 2.60312 0.00042 0.00035 -0.00079 -0.00045 2.60267 R18 2.91230 -0.00009 -0.00034 0.00217 0.00183 2.91413 R19 2.72790 0.00012 0.00027 -0.00055 -0.00028 2.72762 R20 2.07307 -0.00005 -0.00002 0.00003 0.00000 2.07308 R21 2.90092 -0.00018 -0.00040 0.00201 0.00160 2.90251 R22 2.67823 0.00001 0.00037 -0.00153 -0.00115 2.67707 R23 2.07867 -0.00014 -0.00006 -0.00012 -0.00018 2.07849 R24 2.92612 0.00107 -0.00004 0.00142 0.00138 2.92750 R25 2.63329 -0.00026 0.00018 -0.00084 -0.00066 2.63262 R26 2.08443 0.00035 -0.00003 0.00092 0.00090 2.08533 R27 2.78186 -0.00030 -0.00055 -0.00048 -0.00103 2.78083 R28 2.66472 -0.00004 0.00047 -0.00193 -0.00145 2.66327 R29 2.07242 -0.00009 0.00002 -0.00005 -0.00003 2.07239 R30 1.90451 0.00053 0.00011 0.00062 0.00073 1.90525 R31 1.90404 0.00047 0.00012 0.00049 0.00062 1.90466 R32 1.83068 0.00006 0.00002 0.00002 0.00004 1.83072 R33 1.83289 -0.00010 -0.00001 -0.00015 -0.00016 1.83273 R34 1.86237 -0.00027 -0.00001 -0.00078 -0.00079 1.86158 A1 2.24365 -0.00009 -0.00001 -0.00003 -0.00005 2.24360 A2 2.01810 0.00001 0.00001 -0.00022 -0.00021 2.01789 A3 2.02141 0.00008 -0.00000 0.00029 0.00028 2.02169 A4 1.98600 0.00031 0.00017 -0.00010 0.00008 1.98607 A5 2.19683 -0.00001 -0.00008 0.00097 0.00089 2.19771 A6 2.10029 -0.00030 -0.00011 -0.00089 -0.00100 2.09929 A7 1.87484 0.00026 0.00013 0.00140 0.00153 1.87637 A8 1.89581 -0.00010 0.00003 -0.00082 -0.00080 1.89501 A9 1.91894 -0.00009 -0.00020 -0.00051 -0.00072 1.91822 A10 1.94551 -0.00008 -0.00008 0.00008 0.00000 1.94551 A11 1.94679 -0.00001 0.00006 0.00067 0.00073 1.94752 A12 1.88159 0.00001 0.00006 -0.00086 -0.00080 1.88078 A13 2.02626 -0.00007 0.00011 -0.00131 -0.00120 2.02506 A14 2.31550 0.00000 -0.00024 0.00160 0.00136 2.31686 A15 1.94141 0.00007 0.00012 -0.00028 -0.00016 1.94125 A16 2.13195 0.00004 -0.00008 0.00045 0.00037 2.13232 A17 2.07758 0.00018 0.00009 0.00019 0.00028 2.07786 A18 2.07364 -0.00022 -0.00001 -0.00065 -0.00065 2.07298 A19 2.20089 -0.00026 -0.00027 0.00176 0.00149 2.20238 A20 1.83617 0.00005 0.00003 0.00010 0.00012 1.83629 A21 2.24605 0.00021 0.00025 -0.00189 -0.00164 2.24441 A22 2.00858 -0.00039 0.00002 -0.00331 -0.00330 2.00528 A23 1.93588 0.00000 -0.00054 0.00001 -0.00052 1.93535 A24 1.87939 0.00019 -0.00006 0.00195 0.00188 1.88128 A25 1.83531 0.00014 0.00076 0.00109 0.00184 1.83715 A26 1.94017 0.00004 -0.00045 -0.00107 -0.00152 1.93865 A27 1.85944 0.00005 0.00029 0.00164 0.00193 1.86137 A28 1.76791 0.00024 0.00044 0.00270 0.00312 1.77103 A29 1.94897 -0.00009 -0.00003 -0.00098 -0.00100 1.94797 A30 1.96604 -0.00014 -0.00023 -0.00154 -0.00177 1.96427 A31 1.88203 -0.00014 -0.00009 0.00059 0.00051 1.88254 A32 1.94804 -0.00002 0.00015 -0.00168 -0.00153 1.94652 A33 1.94242 0.00016 -0.00018 0.00104 0.00085 1.94327 A34 1.75806 -0.00014 -0.00005 0.00235 0.00229 1.76035 A35 1.97602 -0.00016 -0.00002 0.00023 0.00021 1.97624 A36 1.87779 -0.00011 0.00024 -0.00178 -0.00154 1.87625 A37 2.00415 0.00064 0.00015 0.00193 0.00209 2.00623 A38 1.87876 -0.00013 -0.00033 -0.00059 -0.00091 1.87785 A39 1.95497 -0.00014 -0.00001 -0.00197 -0.00197 1.95300 A40 1.96971 0.00064 0.00035 -0.00159 -0.00124 1.96847 A41 1.87131 -0.00009 -0.00066 0.00165 0.00100 1.87232 A42 1.91064 0.00016 0.00023 0.00184 0.00206 1.91270 A43 1.88833 -0.00055 -0.00046 -0.00118 -0.00165 1.88668 A44 1.89607 -0.00009 0.00064 -0.00165 -0.00100 1.89507 A45 1.92778 -0.00008 -0.00013 0.00098 0.00084 1.92862 A46 2.07986 0.00003 0.00007 -0.00027 -0.00020 2.07965 A47 2.09684 -0.00005 0.00001 -0.00040 -0.00039 2.09645 A48 2.09937 -0.00000 0.00010 -0.00037 -0.00027 2.09910 A49 2.06637 -0.00003 -0.00015 0.00050 0.00035 2.06672 A50 1.95158 0.00027 0.00024 -0.00111 -0.00087 1.95071 A51 1.81321 -0.00012 -0.00008 -0.00012 -0.00020 1.81301 A52 1.84799 -0.00030 -0.00026 0.00039 0.00014 1.84813 A53 2.22086 -0.00096 -0.00098 0.00325 0.00227 2.22313 A54 2.21167 0.00126 0.00114 -0.00343 -0.00229 2.20938 A55 1.88645 0.00002 0.00006 0.00010 0.00016 1.88661 A56 1.88064 0.00047 -0.00014 0.00298 0.00284 1.88348 A57 1.84223 0.00035 -0.00001 0.00243 0.00242 1.84465 A58 1.92330 0.00004 -0.00004 0.00243 0.00242 1.92571 D1 0.00156 0.00015 0.00034 0.00426 0.00461 0.00616 D2 -3.13274 -0.00022 -0.00122 -0.00266 -0.00388 -3.13662 D3 0.00580 -0.00018 -0.00063 -0.00291 -0.00355 0.00225 D4 3.14008 0.00019 0.00094 0.00402 0.00496 -3.13814 D5 0.00258 0.00030 0.00222 0.00245 0.00467 0.00725 D6 3.13125 0.00002 0.00079 0.00057 0.00136 3.13261 D7 -0.00463 -0.00027 -0.00166 -0.00196 -0.00362 -0.00825 D8 -3.07150 -0.00020 -0.00053 -0.00471 -0.00523 -3.07673 D9 -3.13409 -0.00000 -0.00033 -0.00020 -0.00053 -3.13462 D10 0.08222 0.00007 0.00081 -0.00295 -0.00214 0.08008 D11 -3.07817 0.00004 0.00196 -0.00210 -0.00014 -3.07831 D12 1.12450 0.00013 0.00136 -0.00121 0.00015 1.12465 D13 -0.90378 -0.00004 0.00133 -0.00432 -0.00298 -0.90676 D14 -0.97159 0.00004 0.00196 -0.00166 0.00030 -0.97129 D15 -3.05210 0.00013 0.00135 -0.00077 0.00059 -3.05152 D16 1.20280 -0.00004 0.00133 -0.00387 -0.00255 1.20026 D17 1.08352 -0.00006 0.00192 -0.00347 -0.00155 1.08197 D18 -0.99700 0.00003 0.00132 -0.00258 -0.00126 -0.99826 D19 -3.02528 -0.00014 0.00130 -0.00569 -0.00439 -3.02967 D20 -3.00553 -0.00009 0.00068 -0.00780 -0.00712 -3.01265 D21 1.20275 -0.00008 0.00061 -0.00772 -0.00710 1.19565 D22 -0.90156 -0.00004 0.00055 -0.00713 -0.00658 -0.90814 D23 -3.13207 0.00002 0.00051 -0.00117 -0.00066 -3.13274 D24 0.00436 -0.00005 0.00025 -0.00289 -0.00264 0.00172 D25 0.00208 -0.00002 -0.00093 -0.00053 -0.00146 0.00062 D26 3.13852 -0.00010 -0.00119 -0.00225 -0.00344 3.13508 D27 0.00374 0.00001 -0.00062 0.00444 0.00381 0.00755 D28 3.13254 0.00004 -0.00012 0.00145 0.00133 3.13387 D29 -3.13199 0.00005 0.00052 0.00392 0.00444 -3.12755 D30 -0.00319 0.00007 0.00102 0.00094 0.00195 -0.00123 D31 -3.13397 -0.00018 -0.00057 -0.00267 -0.00324 -3.13721 D32 0.00046 -0.00023 -0.00196 -0.00205 -0.00401 -0.00355 D33 -3.07757 -0.00000 -0.00069 0.00164 0.00095 -3.07662 D34 -0.06351 -0.00021 0.00108 -0.00763 -0.00656 -0.07007 D35 0.06917 0.00007 -0.00042 0.00334 0.00292 0.07209 D36 3.08323 -0.00013 0.00134 -0.00593 -0.00458 3.07864 D37 -0.00679 -0.00002 -0.00012 -0.00092 -0.00104 -0.00783 D38 3.12982 -0.00009 -0.00037 -0.00258 -0.00295 3.12687 D39 -0.00835 0.00009 0.00077 -0.00169 -0.00093 -0.00927 D40 -3.13412 0.00006 0.00015 0.00197 0.00212 -3.13200 D41 0.00445 0.00010 0.00032 0.00053 0.00085 0.00530 D42 3.07185 -0.00009 -0.00095 0.00364 0.00270 3.07454 D43 3.13281 0.00013 0.00083 -0.00252 -0.00169 3.13112 D44 -0.08299 -0.00006 -0.00043 0.00059 0.00016 -0.08282 D45 -1.53181 0.00000 -0.00349 -0.00901 -0.01249 -1.54430 D46 2.75223 0.00007 -0.00361 -0.01073 -0.01433 2.73791 D47 0.55146 0.00005 -0.00316 -0.01011 -0.01327 0.53819 D48 0.60371 -0.00014 -0.00360 -0.01025 -0.01385 0.58986 D49 -1.39543 -0.00007 -0.00372 -0.01197 -0.01569 -1.41112 D50 2.68698 -0.00009 -0.00328 -0.01135 -0.01463 2.67235 D51 2.60917 0.00001 -0.00306 -0.00824 -0.01130 2.59787 D52 0.61003 0.00008 -0.00318 -0.00996 -0.01313 0.59690 D53 -1.59075 0.00006 -0.00273 -0.00934 -0.01207 -1.60282 D54 1.88858 -0.00017 0.00648 0.00023 0.00671 1.89529 D55 -0.29325 0.00022 0.00628 0.00357 0.00985 -0.28340 D56 -2.35404 0.00009 0.00630 0.00350 0.00980 -2.34424 D57 -0.65841 0.00023 -0.00005 0.01231 0.01226 -0.64615 D58 -2.80719 -0.00036 -0.00019 0.00837 0.00818 -2.79901 D59 1.30621 0.00000 -0.00035 0.01205 0.01170 1.31790 D60 1.39011 0.00019 0.00009 0.01270 0.01280 1.40290 D61 -0.75867 -0.00040 -0.00005 0.00877 0.00872 -0.74995 D62 -2.92846 -0.00004 -0.00021 0.01245 0.01223 -2.91623 D63 -2.75450 0.00028 -0.00010 0.01333 0.01324 -2.74126 D64 1.37991 -0.00032 -0.00024 0.00940 0.00916 1.38908 D65 -0.78988 0.00005 -0.00040 0.01308 0.01268 -0.77720 D66 -1.10809 -0.00002 -0.00399 0.00192 -0.00208 -1.11018 D67 -3.03558 -0.00018 -0.00445 -0.00112 -0.00556 -3.04113 D68 1.10558 -0.00016 -0.00446 -0.00008 -0.00454 1.10103 D69 2.59216 -0.00051 0.00287 -0.01182 -0.00895 2.58321 D70 0.51460 -0.00015 0.00367 -0.01051 -0.00684 0.50775 D71 -1.57704 -0.00009 0.00409 -0.01368 -0.00961 -1.58664 D72 -1.56188 -0.00048 0.00290 -0.00899 -0.00609 -1.56797 D73 2.64374 -0.00011 0.00369 -0.00767 -0.00398 2.63976 D74 0.55210 -0.00006 0.00411 -0.01085 -0.00674 0.54536 D75 0.62829 -0.00030 0.00274 -0.01065 -0.00791 0.62038 D76 -1.44927 0.00007 0.00353 -0.00934 -0.00580 -1.45507 D77 2.74228 0.00012 0.00395 -0.01251 -0.00856 2.73371 D78 3.12476 0.00006 0.00299 -0.02335 -0.02036 3.10440 D79 1.11866 -0.00009 0.00296 -0.02790 -0.02494 1.09372 D80 -1.03128 -0.00030 0.00329 -0.02702 -0.02372 -1.05500 D81 -2.37717 0.00027 -0.00584 0.03035 0.02450 -2.35267 D82 0.85411 0.00045 -0.00438 0.02680 0.02241 0.87652 D83 -0.30951 0.00018 -0.00676 0.03067 0.02392 -0.28559 D84 2.92178 0.00036 -0.00530 0.02712 0.02183 2.94360 D85 1.78377 -0.00028 -0.00682 0.03022 0.02341 1.80718 D86 -1.26813 -0.00011 -0.00536 0.02667 0.02132 -1.24681 D87 -0.14286 -0.00004 -0.00626 0.00436 -0.00191 -0.14477 D88 -2.27213 -0.00043 -0.00604 0.00598 -0.00006 -2.27220 D89 1.93778 0.00006 -0.00646 0.00813 0.00166 1.93944 Item Value Threshold Converged? Maximum Force 0.001258 0.002500 YES RMS Force 0.000256 0.001667 YES Maximum Displacement 0.080671 0.010000 NO RMS Displacement 0.020861 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.360928 0.000000 3 C 6.894859 4.233417 0.000000 4 C 2.670698 2.123018 5.765007 0.000000 5 C 2.307849 3.520054 7.019676 1.410818 0.000000 6 C 2.223053 2.203568 5.069876 1.397817 2.382221 7 C 6.461226 3.999888 1.525342 5.548398 6.845622 8 C 5.945508 4.643877 2.585543 5.708339 6.843899 9 C 4.410226 3.733655 3.204427 4.368183 5.403189 10 C 4.406977 2.559893 3.333723 3.642296 4.884785 11 N 3.538760 4.287330 7.957430 2.417973 1.351276 12 N 1.338536 4.437026 7.503432 2.377976 1.348051 13 N 1.338718 3.524198 5.722288 2.447296 2.817687 14 N 4.031309 1.313599 5.337469 1.382261 2.558974 15 N 3.561180 1.383888 3.972496 2.204776 3.521242 16 O 7.737207 4.344012 1.418696 6.167683 7.487323 17 O 6.493326 5.425405 3.784538 6.468800 7.580962 18 O 4.021825 4.642383 4.550200 4.775552 5.555322 19 O 5.695350 2.781437 2.445405 4.473992 5.833800 20 H 1.087333 5.394987 7.598905 3.757731 3.270323 21 H 5.419120 1.079937 3.867465 3.178855 4.554720 22 H 7.587286 5.295470 1.103643 6.701616 7.894504 23 H 6.132561 3.767039 1.100689 5.030395 6.198080 24 H 7.434246 4.759430 2.133684 6.460549 7.794374 25 H 6.432783 5.434983 2.706150 6.374848 7.429080 26 H 4.240452 3.629901 2.969870 4.101743 5.069293 27 H 4.555239 3.147478 4.255336 4.050309 5.203651 28 H 3.841933 5.272654 8.869625 3.320686 2.042028 29 H 4.354224 4.101010 7.899877 2.629066 2.051491 30 H 8.094103 4.732315 1.950636 6.445861 7.699231 31 H 7.445644 6.076547 3.887720 7.293727 8.455929 32 H 3.052694 4.364632 5.058881 4.097647 4.722109 6 7 8 9 10 6 C 0.000000 7 C 4.625011 0.000000 8 C 4.524097 1.542093 0.000000 9 C 3.099660 2.383147 1.535944 0.000000 10 C 2.545276 2.341687 2.378172 1.549164 0.000000 11 N 3.645136 7.914197 8.054962 6.660591 6.054807 12 N 2.679929 7.222744 6.928122 5.405946 5.179362 13 N 1.346447 5.169083 4.652880 3.123079 3.098403 14 N 2.294243 5.246660 5.777748 4.685545 3.673885 15 N 1.377273 3.440832 3.658973 2.516164 1.471550 16 O 5.719614 2.375161 3.785683 4.364034 4.059175 17 O 5.203952 2.448279 1.416645 2.387630 2.926671 18 O 3.388518 3.645516 2.447012 1.393124 2.482212 19 O 3.657468 1.443397 2.373437 2.383890 1.409344 20 H 3.211478 7.114566 6.394594 4.891892 5.121718 21 H 3.226528 3.704133 4.673039 4.096113 2.832876 22 H 5.931164 2.148784 2.789396 3.698835 4.169004 23 H 4.413682 2.163667 2.857751 2.963760 3.200644 24 H 5.562308 1.097026 2.190492 3.313290 3.137324 25 H 5.209674 2.210976 1.099891 2.192874 3.347842 26 H 2.994749 2.706320 2.143887 1.103507 2.156629 27 H 2.924254 3.025903 2.873987 2.177567 1.096662 28 H 4.423906 8.819342 8.864944 7.424130 6.910793 29 H 4.002465 7.929569 8.260050 6.960435 6.198563 30 H 6.137639 3.219737 4.512205 4.990930 4.776281 31 H 6.076630 2.634882 1.947495 3.232996 3.688041 32 H 2.727447 4.265712 3.270889 1.911420 2.645546 11 12 13 14 15 11 N 0.000000 12 N 2.323104 0.000000 13 N 4.168070 2.411894 0.000000 14 N 3.071255 3.719334 3.590924 0.000000 15 N 4.622395 4.035646 2.454267 2.259979 0.000000 16 O 8.265967 8.177995 6.598920 5.431651 4.501799 17 O 8.837545 7.572295 5.190971 6.588228 4.373763 18 O 6.891326 5.230593 2.848939 5.410536 3.279122 19 O 6.861639 6.334174 4.423528 4.079828 2.332438 20 H 4.379336 2.057301 2.059880 5.117716 4.481450 21 H 5.204762 5.514080 4.505181 2.134538 2.142095 22 H 8.860790 8.275389 6.426105 6.366925 4.925029 23 H 7.110943 6.670162 5.062072 4.706387 3.502924 24 H 8.840023 8.203502 6.120232 6.053031 4.313530 25 H 8.631679 7.437778 5.220496 6.498575 4.473497 26 H 6.263701 5.115421 3.093563 4.431196 2.576822 27 H 6.393559 5.395062 3.278083 4.175525 2.096785 28 H 1.008213 2.510544 4.719421 4.074911 5.513441 29 H 1.007903 3.239145 4.776686 2.795116 4.730369 30 H 8.377142 8.438361 7.043651 5.667764 5.021263 31 H 9.685588 8.502471 6.136239 7.297410 5.145241 32 H 6.069959 4.292270 1.939731 4.925239 2.996484 16 17 18 19 20 16 O 0.000000 17 O 4.786129 0.000000 18 O 5.745184 2.698318 0.000000 19 O 2.856475 3.010388 3.594000 0.000000 20 H 8.551546 6.838235 4.219322 6.468425 0.000000 21 H 3.662988 5.434671 5.179994 2.496338 6.436285 22 H 2.092096 3.936358 4.912362 3.382687 8.194151 23 H 2.091201 4.215866 4.287429 2.684826 6.851161 24 H 2.532078 2.568227 4.435619 2.047971 8.077047 25 H 4.047371 2.085844 2.899578 3.314711 6.791090 26 H 4.182095 3.315514 2.074910 2.808268 4.769197 27 H 4.906625 2.887153 2.589193 2.066776 5.180696 28 H 9.229922 9.621805 7.524114 7.792344 4.490839 29 H 8.035137 9.074030 7.359016 6.825102 5.272400 30 H 0.968777 5.620548 6.373307 3.684018 8.923447 31 H 4.769913 0.969838 3.640121 3.447876 7.802010 32 H 6.185024 3.609658 0.985103 3.951223 3.247585 21 22 23 24 25 21 H 0.000000 22 H 4.969453 0.000000 23 H 3.617603 1.780637 0.000000 24 H 4.289186 2.507481 3.050769 0.000000 25 H 5.480472 2.490566 2.927091 2.776318 0.000000 26 H 4.056283 3.438045 2.384062 3.769863 2.403836 27 H 3.424870 5.036129 4.253615 3.565992 3.921685 28 H 6.206649 9.739682 7.992679 9.764176 9.406624 29 H 4.878075 8.852534 7.095662 8.801885 8.873803 30 H 4.078923 2.391471 2.291153 3.458364 4.624020 31 H 5.940724 3.869323 4.526706 2.377695 2.349366 32 H 5.077784 5.534084 4.625955 5.134614 3.744983 26 27 28 29 30 26 H 0.000000 27 H 3.038668 0.000000 28 H 7.018161 7.202232 0.000000 29 H 6.562043 6.575539 1.748374 0.000000 30 H 4.618752 5.699937 9.326410 8.102936 0.000000 31 H 4.053786 3.674001 10.497551 9.870138 5.616393 32 H 2.297693 2.735972 6.645615 6.611992 6.754771 31 32 31 H 0.000000 32 H 4.567594 0.000000 Framework group C1[X(C10H13N5O4)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.961641 -1.802514 0.450771 2 6 0 0.642341 1.683639 -0.767947 3 6 0 -3.118030 1.373233 1.151708 4 6 0 2.453573 0.740639 -0.187089 5 6 0 3.757750 0.346601 0.179330 6 6 0 1.486528 -0.268663 -0.192119 7 6 0 -3.083866 0.423863 -0.041690 8 6 0 -2.936873 -1.068067 0.319680 9 6 0 -1.409386 -1.221752 0.367526 10 6 0 -0.985819 -0.291537 -0.796606 11 7 0 4.785037 1.222661 0.235433 12 7 0 3.987996 -0.944281 0.492146 13 7 0 1.685622 -1.561984 0.125060 14 7 0 1.907813 1.958403 -0.547426 15 7 0 0.316165 0.354084 -0.565373 16 8 0 -3.340605 2.681495 0.650102 17 8 0 -3.425715 -1.905638 -0.712981 18 8 0 -0.986086 -2.543555 0.247325 19 8 0 -1.962896 0.718656 -0.901875 20 1 0 3.197310 -2.830335 0.715985 21 1 0 -0.117155 2.391445 -1.065335 22 1 0 -3.929622 1.056973 1.829444 23 1 0 -2.171020 1.308918 1.708980 24 1 0 -3.989862 0.598649 -0.635059 25 1 0 -3.397859 -1.314993 1.287296 26 1 0 -1.058783 -0.761131 1.307012 27 1 0 -0.928984 -0.869372 -1.726953 28 1 0 5.709958 0.882108 0.447656 29 1 0 4.648624 2.180743 -0.046237 30 1 0 -3.247159 3.305533 1.385202 31 1 0 -4.377024 -1.741124 -0.805351 32 1 0 -0.001600 -2.509907 0.256516 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7325112 0.2443525 0.1970305 311 basis functions, 584 primitive gaussians, 311 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1519.6851400630 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -963.513322460 A.U. after 11 cycles Convg = 0.9324D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000722319 RMS 0.000146544 Step number 16 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.58D-01 RLast= 9.48D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00108 0.00240 0.00350 0.00544 0.01156 Eigenvalues --- 0.01370 0.01628 0.01849 0.02107 0.02170 Eigenvalues --- 0.02236 0.02305 0.02373 0.02653 0.02701 Eigenvalues --- 0.02859 0.03065 0.03325 0.04038 0.04164 Eigenvalues --- 0.04763 0.05009 0.05279 0.05350 0.05513 Eigenvalues --- 0.05661 0.05928 0.05948 0.05998 0.06098 Eigenvalues --- 0.07154 0.07620 0.08810 0.10016 0.11019 Eigenvalues --- 0.13681 0.13791 0.15432 0.15854 0.15982 Eigenvalues --- 0.16001 0.16003 0.16019 0.16172 0.16544 Eigenvalues --- 0.17820 0.19454 0.20164 0.21948 0.23324 Eigenvalues --- 0.23765 0.24190 0.24949 0.25010 0.25740 Eigenvalues --- 0.26150 0.27354 0.27860 0.28505 0.33872 Eigenvalues --- 0.34077 0.34141 0.34370 0.34522 0.34664 Eigenvalues --- 0.36373 0.38415 0.38988 0.39906 0.40204 Eigenvalues --- 0.41310 0.41543 0.43028 0.43300 0.44142 Eigenvalues --- 0.46775 0.49857 0.50389 0.51101 0.51227 Eigenvalues --- 0.51295 0.51501 0.53002 0.53529 0.54825 Eigenvalues --- 0.55443 0.61155 0.62547 0.64155 0.78723 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.087 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.04333 0.08597 -0.17004 0.04074 Cosine: 0.983 > 0.500 Length: 0.958 GDIIS step was calculated using 4 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.01581709 RMS(Int)= 0.00008228 Iteration 2 RMS(Cart)= 0.00015138 RMS(Int)= 0.00001019 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001019 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52947 -0.00004 0.00000 0.00007 0.00007 2.52954 R2 2.52981 -0.00001 0.00013 0.00040 0.00053 2.53035 R3 2.05476 0.00022 -0.00014 0.00094 0.00080 2.05556 R4 2.48234 0.00009 0.00016 0.00073 0.00089 2.48323 R5 2.61517 0.00020 -0.00033 0.00000 -0.00033 2.61484 R6 2.04079 0.00015 -0.00005 0.00087 0.00081 2.04160 R7 2.88248 0.00013 -0.00020 0.00024 0.00004 2.88252 R8 2.68095 0.00005 0.00007 0.00040 0.00047 2.68142 R9 2.08558 -0.00002 -0.00002 -0.00007 -0.00008 2.08550 R10 2.08000 0.00005 -0.00000 0.00002 0.00002 2.08002 R11 2.66606 0.00006 0.00003 0.00026 0.00029 2.66635 R12 2.64149 0.00013 0.00011 0.00076 0.00087 2.64237 R13 2.61210 -0.00010 -0.00005 -0.00023 -0.00028 2.61181 R14 2.55354 0.00018 -0.00001 0.00071 0.00070 2.55424 R15 2.54745 -0.00002 0.00004 0.00026 0.00030 2.54775 R16 2.54442 -0.00007 0.00005 0.00006 0.00011 2.54452 R17 2.60267 0.00023 -0.00039 -0.00075 -0.00114 2.60153 R18 2.91413 -0.00031 0.00049 -0.00033 0.00014 2.91428 R19 2.72762 -0.00001 -0.00031 -0.00006 -0.00037 2.72725 R20 2.07308 -0.00014 0.00003 -0.00048 -0.00044 2.07263 R21 2.90251 -0.00047 0.00052 -0.00118 -0.00066 2.90185 R22 2.67707 0.00027 -0.00047 -0.00025 -0.00072 2.67635 R23 2.07849 -0.00005 0.00004 -0.00030 -0.00026 2.07823 R24 2.92750 0.00055 0.00012 0.00219 0.00232 2.92981 R25 2.63262 -0.00010 -0.00025 -0.00143 -0.00167 2.63095 R26 2.08533 0.00021 0.00009 0.00145 0.00155 2.08687 R27 2.78083 -0.00014 0.00050 -0.00084 -0.00034 2.78049 R28 2.66327 -0.00002 -0.00056 -0.00052 -0.00107 2.66220 R29 2.07239 0.00000 -0.00003 -0.00018 -0.00021 2.07218 R30 1.90525 0.00018 -0.00008 0.00055 0.00047 1.90572 R31 1.90466 0.00018 -0.00010 0.00045 0.00035 1.90501 R32 1.83072 0.00005 -0.00002 0.00011 0.00009 1.83081 R33 1.83273 -0.00008 0.00000 -0.00034 -0.00033 1.83240 R34 1.86158 -0.00005 -0.00005 -0.00045 -0.00050 1.86108 A1 2.24360 -0.00010 0.00001 -0.00051 -0.00050 2.24310 A2 2.01789 0.00005 -0.00003 0.00011 0.00008 2.01797 A3 2.02169 0.00005 0.00002 0.00040 0.00042 2.02211 A4 1.98607 0.00010 -0.00018 0.00000 -0.00018 1.98589 A5 2.19771 -0.00001 0.00014 0.00087 0.00100 2.19871 A6 2.09929 -0.00009 0.00007 -0.00095 -0.00088 2.09840 A7 1.87637 0.00012 -0.00006 0.00144 0.00138 1.87775 A8 1.89501 -0.00003 -0.00007 -0.00062 -0.00069 1.89432 A9 1.91822 -0.00005 0.00017 -0.00027 -0.00011 1.91811 A10 1.94551 -0.00002 0.00007 -0.00016 -0.00008 1.94543 A11 1.94752 -0.00004 -0.00000 -0.00006 -0.00006 1.94746 A12 1.88078 0.00002 -0.00011 -0.00036 -0.00047 1.88032 A13 2.02506 -0.00000 -0.00019 -0.00098 -0.00117 2.02389 A14 2.31686 -0.00002 0.00033 0.00125 0.00158 2.31844 A15 1.94125 0.00002 -0.00013 -0.00027 -0.00040 1.94084 A16 2.13232 0.00002 0.00011 0.00034 0.00045 2.13277 A17 2.07786 0.00009 -0.00008 0.00039 0.00031 2.07817 A18 2.07298 -0.00011 -0.00003 -0.00074 -0.00077 2.07221 A19 2.20238 -0.00020 0.00037 0.00073 0.00110 2.20348 A20 1.83629 0.00007 -0.00003 0.00032 0.00029 1.83658 A21 2.24441 0.00013 -0.00035 -0.00107 -0.00142 2.24299 A22 2.00528 -0.00016 -0.00023 -0.00262 -0.00283 2.00245 A23 1.93535 -0.00008 0.00054 -0.00080 -0.00028 1.93507 A24 1.88128 0.00015 0.00018 0.00351 0.00369 1.88497 A25 1.83715 0.00020 -0.00078 -0.00233 -0.00313 1.83402 A26 1.93865 -0.00003 0.00041 0.00054 0.00096 1.93962 A27 1.86137 -0.00009 -0.00012 0.00185 0.00174 1.86312 A28 1.77103 0.00001 -0.00028 -0.00300 -0.00331 1.76772 A29 1.94797 0.00014 -0.00004 -0.00049 -0.00054 1.94743 A30 1.96427 -0.00012 0.00015 0.00096 0.00112 1.96540 A31 1.88254 -0.00009 0.00012 -0.00156 -0.00144 1.88110 A32 1.94652 0.00000 -0.00026 0.00132 0.00108 1.94760 A33 1.94327 0.00006 0.00026 0.00222 0.00248 1.94575 A34 1.76035 0.00006 0.00013 -0.00122 -0.00113 1.75922 A35 1.97624 -0.00029 0.00005 -0.00027 -0.00021 1.97603 A36 1.87625 -0.00003 -0.00038 -0.00193 -0.00230 1.87395 A37 2.00623 0.00035 0.00001 0.00557 0.00559 2.01183 A38 1.87785 -0.00013 0.00032 -0.00261 -0.00229 1.87556 A39 1.95300 0.00002 -0.00012 -0.00011 -0.00024 1.95275 A40 1.96847 0.00043 -0.00043 -0.00014 -0.00056 1.96791 A41 1.87232 -0.00019 0.00073 -0.00222 -0.00151 1.87081 A42 1.91270 0.00011 -0.00011 0.00387 0.00375 1.91645 A43 1.88668 -0.00023 0.00039 -0.00159 -0.00120 1.88548 A44 1.89507 -0.00010 -0.00078 0.00042 -0.00037 1.89470 A45 1.92862 -0.00003 0.00024 -0.00045 -0.00020 1.92842 A46 2.07965 -0.00001 -0.00008 -0.00060 -0.00074 2.07892 A47 2.09645 -0.00001 -0.00004 -0.00062 -0.00071 2.09574 A48 2.09910 -0.00001 -0.00012 -0.00063 -0.00080 2.09830 A49 2.06672 -0.00003 0.00018 0.00039 0.00057 2.06729 A50 1.95071 0.00025 -0.00030 -0.00004 -0.00034 1.95037 A51 1.81301 0.00001 0.00008 -0.00008 -0.00000 1.81301 A52 1.84813 -0.00019 0.00029 -0.00001 0.00027 1.84840 A53 2.22313 -0.00054 0.00112 -0.00006 0.00106 2.22420 A54 2.20938 0.00072 -0.00130 -0.00036 -0.00168 2.20770 A55 1.88661 -0.00002 -0.00007 -0.00027 -0.00034 1.88627 A56 1.88348 -0.00001 0.00034 0.00251 0.00285 1.88633 A57 1.84465 0.00011 0.00008 0.00238 0.00246 1.84711 A58 1.92571 -0.00009 0.00014 0.00011 0.00020 1.92592 D1 0.00616 -0.00005 -0.00028 0.00059 0.00031 0.00648 D2 -3.13662 0.00007 0.00137 0.00202 0.00340 -3.13323 D3 0.00225 0.00002 0.00065 -0.00031 0.00033 0.00258 D4 -3.13814 -0.00011 -0.00100 -0.00175 -0.00275 -3.14090 D5 0.00725 0.00004 -0.00280 0.00493 0.00213 0.00938 D6 3.13261 -0.00001 -0.00101 -0.00092 -0.00193 3.13068 D7 -0.00825 -0.00005 0.00203 -0.00457 -0.00254 -0.01079 D8 -3.07673 0.00002 0.00064 0.00163 0.00227 -3.07446 D9 -3.13462 0.00000 0.00035 0.00089 0.00124 -3.13338 D10 0.08008 0.00007 -0.00104 0.00710 0.00606 0.08613 D11 -3.07831 0.00001 -0.00209 -0.01554 -0.01764 -3.09595 D12 1.12465 -0.00008 -0.00131 -0.01009 -0.01139 1.11326 D13 -0.90676 -0.00002 -0.00156 -0.01394 -0.01550 -0.92227 D14 -0.97129 0.00003 -0.00207 -0.01525 -0.01733 -0.98862 D15 -3.05152 -0.00006 -0.00130 -0.00980 -0.01108 -3.06260 D16 1.20026 0.00000 -0.00155 -0.01364 -0.01519 1.18506 D17 1.08197 0.00001 -0.00215 -0.01620 -0.01836 1.06361 D18 -0.99826 -0.00007 -0.00137 -0.01075 -0.01211 -1.01037 D19 -3.02967 -0.00002 -0.00162 -0.01460 -0.01622 -3.04589 D20 -3.01265 -0.00005 -0.00113 -0.00865 -0.00978 -3.02242 D21 1.19565 -0.00007 -0.00105 -0.00870 -0.00975 1.18590 D22 -0.90814 -0.00006 -0.00096 -0.00809 -0.00905 -0.91719 D23 -3.13274 0.00002 -0.00075 0.00014 -0.00060 -3.13334 D24 0.00172 0.00002 -0.00042 -0.00172 -0.00214 -0.00041 D25 0.00062 0.00003 0.00109 0.00073 0.00183 0.00245 D26 3.13508 0.00003 0.00143 -0.00113 0.00030 3.13537 D27 0.00755 -0.00006 0.00090 0.00215 0.00305 0.01061 D28 3.13387 -0.00001 0.00006 0.00131 0.00137 3.13524 D29 -3.12755 -0.00007 -0.00056 0.00168 0.00113 -3.12642 D30 -0.00123 -0.00002 -0.00140 0.00084 -0.00055 -0.00179 D31 -3.13721 -0.00002 0.00077 -0.00404 -0.00327 -3.14048 D32 -0.00355 -0.00001 0.00255 -0.00347 -0.00093 -0.00448 D33 -3.07662 0.00006 0.00082 0.00208 0.00289 -3.07373 D34 -0.07007 -0.00016 -0.00148 -0.01347 -0.01495 -0.08502 D35 0.07209 0.00006 0.00048 0.00394 0.00442 0.07650 D36 3.07864 -0.00017 -0.00182 -0.01162 -0.01343 3.06521 D37 -0.00783 0.00003 0.00014 0.00052 0.00066 -0.00718 D38 3.12687 0.00003 0.00046 -0.00128 -0.00081 3.12605 D39 -0.00927 0.00004 -0.00097 -0.00115 -0.00211 -0.01138 D40 -3.13200 -0.00002 0.00007 -0.00013 -0.00006 -3.13206 D41 0.00530 0.00004 -0.00029 0.00203 0.00174 0.00704 D42 3.07454 -0.00010 0.00123 -0.00409 -0.00286 3.07168 D43 3.13112 0.00008 -0.00116 0.00119 0.00004 3.13115 D44 -0.08282 -0.00006 0.00037 -0.00494 -0.00457 -0.08739 D45 -1.54430 0.00013 0.00314 0.01706 0.02019 -1.52412 D46 2.73791 0.00017 0.00317 0.02064 0.02381 2.76171 D47 0.53819 0.00008 0.00273 0.01730 0.02002 0.55821 D48 0.58986 0.00007 0.00310 0.01276 0.01586 0.60571 D49 -1.41112 0.00011 0.00314 0.01634 0.01947 -1.39164 D50 2.67235 0.00002 0.00270 0.01300 0.01569 2.68804 D51 2.59787 0.00007 0.00273 0.01391 0.01663 2.61450 D52 0.59690 0.00011 0.00276 0.01749 0.02025 0.61715 D53 -1.60282 0.00002 0.00233 0.01415 0.01647 -1.58635 D54 1.89529 -0.00008 -0.00660 -0.01631 -0.02291 1.87238 D55 -0.28340 0.00003 -0.00613 -0.01109 -0.01723 -0.30063 D56 -2.34424 0.00001 -0.00617 -0.01145 -0.01763 -2.36186 D57 -0.64615 -0.00002 0.00067 -0.00976 -0.00909 -0.65524 D58 -2.79901 -0.00033 0.00055 -0.01554 -0.01499 -2.81399 D59 1.31790 -0.00015 0.00095 -0.01381 -0.01286 1.30505 D60 1.40290 0.00011 0.00054 -0.01234 -0.01180 1.39110 D61 -0.74995 -0.00020 0.00042 -0.01812 -0.01770 -0.76765 D62 -2.91623 -0.00002 0.00082 -0.01638 -0.01557 -2.93180 D63 -2.74126 0.00012 0.00078 -0.00978 -0.00900 -2.75026 D64 1.38908 -0.00020 0.00065 -0.01556 -0.01490 1.37418 D65 -0.77720 -0.00002 0.00106 -0.01382 -0.01277 -0.78997 D66 -1.11018 -0.00011 0.00411 -0.01513 -0.01103 -1.12121 D67 -3.04113 -0.00014 0.00441 -0.01049 -0.00607 -3.04720 D68 1.10103 -0.00012 0.00449 -0.01250 -0.00801 1.09302 D69 2.58321 -0.00013 -0.00353 -0.00005 -0.00357 2.57964 D70 0.50775 0.00003 -0.00423 0.00345 -0.00078 0.50697 D71 -1.58664 0.00011 -0.00489 0.00312 -0.00176 -1.58841 D72 -1.56797 -0.00025 -0.00337 0.00170 -0.00167 -1.56965 D73 2.63976 -0.00010 -0.00408 0.00519 0.00112 2.64087 D74 0.54536 -0.00002 -0.00474 0.00487 0.00013 0.54549 D75 0.62038 -0.00008 -0.00327 0.00347 0.00020 0.62058 D76 -1.45507 0.00008 -0.00398 0.00697 0.00299 -1.45208 D77 2.73371 0.00016 -0.00464 0.00664 0.00201 2.73572 D78 3.10440 0.00015 -0.00422 -0.01428 -0.01851 3.08588 D79 1.09372 0.00004 -0.00443 -0.01637 -0.02078 1.07294 D80 -1.05500 -0.00008 -0.00477 -0.01710 -0.02187 -1.07687 D81 -2.35267 0.00021 0.00768 0.00753 0.01521 -2.33746 D82 0.87652 0.00035 0.00590 0.01495 0.02086 0.89738 D83 -0.28559 0.00008 0.00858 0.00365 0.01222 -0.27337 D84 2.94360 0.00021 0.00681 0.01107 0.01787 2.96148 D85 1.80718 -0.00014 0.00865 0.00242 0.01108 1.81826 D86 -1.24681 -0.00001 0.00688 0.00984 0.01673 -1.23009 D87 -0.14477 -0.00000 0.00652 0.00504 0.01157 -0.13320 D88 -2.27220 -0.00027 0.00638 0.00740 0.01379 -2.25841 D89 1.93944 -0.00000 0.00696 0.00812 0.01508 1.95452 Item Value Threshold Converged? Maximum Force 0.000722 0.002500 YES RMS Force 0.000147 0.001667 YES Maximum Displacement 0.072377 0.010000 NO RMS Displacement 0.015877 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.361027 0.000000 3 C 6.879111 4.197592 0.000000 4 C 2.672006 2.123261 5.736096 0.000000 5 C 2.308410 3.520718 6.993898 1.410969 0.000000 6 C 2.223078 2.203176 5.047187 1.398280 2.381873 7 C 6.462957 3.985868 1.525362 5.541834 6.841270 8 C 5.954927 4.636786 2.583282 5.709648 6.847697 9 C 4.420258 3.729799 3.185409 4.371519 5.408216 10 C 4.403483 2.560248 3.320767 3.641801 4.883157 11 N 3.539170 4.289726 7.930098 2.418728 1.351646 12 N 1.338573 4.437140 7.482877 2.378459 1.348210 13 N 1.339001 3.523563 5.706556 2.448445 2.818090 14 N 4.032234 1.314070 5.301546 1.382113 2.559860 15 N 3.560305 1.383713 3.945899 2.204914 3.520885 16 O 7.702711 4.286024 1.418945 6.115374 7.437102 17 O 6.491944 5.412416 3.786778 6.461823 7.575366 18 O 4.030355 4.645249 4.529933 4.782185 5.561651 19 O 5.694251 2.778824 2.445027 4.473205 5.833178 20 H 1.087757 5.395460 7.586881 3.759448 3.271180 21 H 5.419296 1.080367 3.825498 3.179667 4.556210 22 H 7.583527 5.263261 1.103599 6.679479 7.876564 23 H 6.108893 3.736055 1.100699 5.000672 6.170885 24 H 7.439181 4.749150 2.136281 6.457030 7.792539 25 H 6.451208 5.430306 2.709307 6.381609 7.440028 26 H 4.264887 3.619057 2.934747 4.106855 5.080145 27 H 4.539725 3.151341 4.249513 4.045824 5.195008 28 H 3.841251 5.274772 8.844468 3.321215 2.042137 29 H 4.354611 4.104532 7.873956 2.629888 2.051565 30 H 8.056564 4.674964 1.950663 6.390604 7.645274 31 H 7.445718 6.067347 3.903411 7.289679 8.452921 32 H 3.061760 4.366875 5.038036 4.104786 4.729470 6 7 8 9 10 6 C 0.000000 7 C 4.621971 0.000000 8 C 4.527994 1.542169 0.000000 9 C 3.105774 2.379706 1.535592 0.000000 10 C 2.543510 2.341229 2.377741 1.550391 0.000000 11 N 3.645574 7.909257 8.058237 6.665006 6.054729 12 N 2.679295 7.221628 6.935153 5.413527 5.176282 13 N 1.346504 5.170293 4.661180 3.133228 3.094421 14 N 2.294187 5.234402 5.773255 4.683900 3.674175 15 N 1.376670 3.433614 3.657109 2.516586 1.471373 16 O 5.678717 2.376574 3.785934 4.343088 4.040225 17 O 5.198296 2.447589 1.416264 2.385787 2.916262 18 O 3.396733 3.644514 2.445821 1.392239 2.486937 19 O 3.656292 1.443200 2.370507 2.383139 1.408778 20 H 3.212103 7.118774 6.406413 4.903454 5.118320 21 H 3.226224 3.683335 4.659570 4.087503 2.833257 22 H 5.917410 2.148256 2.793318 3.687968 4.162258 23 H 4.385962 2.163616 2.846577 2.932087 3.182427 24 H 5.563046 1.096791 2.191075 3.314533 3.143123 25 H 5.219459 2.211734 1.099754 2.193230 3.349652 26 H 3.006760 2.693827 2.142444 1.104324 2.156561 27 H 2.915725 3.031706 2.876914 2.181319 1.096550 28 H 4.423638 8.815444 8.869325 7.429250 6.909581 29 H 4.003295 7.924828 8.263388 6.965256 6.199727 30 H 6.095030 3.221226 4.510678 4.967492 4.758348 31 H 6.073707 2.641139 1.948943 3.232728 3.682425 32 H 2.734962 4.262881 3.270389 1.912160 2.643817 11 12 13 14 15 11 N 0.000000 12 N 2.323030 0.000000 13 N 4.168796 2.411892 0.000000 14 N 3.073684 3.720050 3.591250 0.000000 15 N 4.623343 4.034616 2.452933 2.260086 0.000000 16 O 8.211758 8.135159 6.567265 5.369905 4.460052 17 O 8.831940 7.568977 5.188483 6.577337 4.364171 18 O 6.897235 5.237544 2.858854 5.414507 3.284330 19 O 6.862536 6.333051 4.421696 4.078304 2.330821 20 H 4.379711 2.057725 2.060740 5.119054 4.481011 21 H 5.208463 5.514732 4.504266 2.135881 2.141761 22 H 8.839478 8.265229 6.421933 6.334429 4.905309 23 H 7.084938 6.644826 5.037476 4.674863 3.473623 24 H 8.837094 8.205115 6.125145 6.043542 4.311304 25 H 8.641692 7.453523 5.236554 6.497438 4.475068 26 H 6.271734 5.134001 3.117512 4.424816 2.575207 27 H 6.387727 5.381755 3.262636 4.176808 2.096278 28 H 1.008463 2.509706 4.719212 4.077336 5.513722 29 H 1.008085 3.238811 4.777581 2.798472 4.732251 30 H 8.318334 8.391932 7.009719 5.603471 4.979855 31 H 9.682800 8.501097 6.135391 7.289932 5.139357 32 H 6.077158 4.300189 1.949770 4.929649 2.999352 16 17 18 19 20 16 O 0.000000 17 O 4.793171 0.000000 18 O 5.725384 2.703235 0.000000 19 O 2.851128 2.994801 3.595586 0.000000 20 H 8.522170 6.839639 4.228158 6.467713 0.000000 21 H 3.597442 5.417647 5.180025 2.491603 6.436695 22 H 2.092221 3.948697 4.899483 3.382368 8.195554 23 H 2.091383 4.205649 4.248755 2.689648 6.829105 24 H 2.543868 2.574403 4.442860 2.048919 8.084702 25 H 4.052936 2.087127 2.892620 3.315674 6.812589 26 H 4.141297 3.315060 2.074612 2.804726 4.797296 27 H 4.897902 2.879478 2.600015 2.066056 5.164317 28 H 9.177833 9.616374 7.529698 7.792682 4.489919 29 H 7.980726 9.067752 7.365803 6.827122 5.272761 30 H 0.968825 5.625905 6.347635 3.683728 8.890628 31 H 4.794661 0.969662 3.642649 3.438263 7.804139 32 H 6.159255 3.606968 0.984840 3.948848 3.256619 21 22 23 24 25 21 H 0.000000 22 H 4.927911 0.000000 23 H 3.586520 1.780305 0.000000 24 H 4.271805 2.503700 3.053108 0.000000 25 H 5.467301 2.499712 2.922523 2.771453 0.000000 26 H 4.036511 3.412110 2.335104 3.759035 2.406626 27 H 3.433438 5.036592 4.238717 3.582259 3.924556 28 H 6.210223 9.721515 7.968413 9.762077 9.418872 29 H 4.883331 8.831114 7.074689 8.798292 8.883887 30 H 4.016552 2.387788 2.294024 3.467149 4.627505 31 H 5.927466 3.893687 4.530004 2.389480 2.350231 32 H 5.077499 5.522685 4.589255 5.138361 3.745150 26 27 28 29 30 26 H 0.000000 27 H 3.041131 0.000000 28 H 7.029268 7.193447 0.000000 29 H 6.568985 6.571348 1.748345 0.000000 30 H 4.574472 5.690823 9.269927 8.044831 0.000000 31 H 4.054148 3.670493 10.494747 9.867097 5.639472 32 H 2.307079 2.732787 6.652482 6.619689 6.724517 31 32 31 H 0.000000 32 H 4.564463 0.000000 Framework group C1[X(C10H13N5O4)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.959262 -1.809285 0.437746 2 6 0 0.633832 1.680599 -0.758762 3 6 0 -3.093616 1.381349 1.148164 4 6 0 2.448098 0.738244 -0.185487 5 6 0 3.753686 0.342021 0.174068 6 6 0 1.482105 -0.272683 -0.193870 7 6 0 -3.083475 0.431628 -0.045426 8 6 0 -2.947231 -1.060744 0.318646 9 6 0 -1.420793 -1.217550 0.377307 10 6 0 -0.989248 -0.299093 -0.794835 11 7 0 4.781726 1.217624 0.232388 12 7 0 3.985172 -0.950498 0.479809 13 7 0 1.681932 -1.567483 0.116992 14 7 0 1.899495 1.956768 -0.538290 15 7 0 0.310297 0.349925 -0.560537 16 8 0 -3.285195 2.695601 0.648719 17 8 0 -3.428206 -1.896064 -0.719000 18 8 0 -1.000918 -2.541440 0.280619 19 8 0 -1.965238 0.709776 -0.914337 20 1 0 3.195878 -2.837968 0.700504 21 1 0 -0.128856 2.388305 -1.049715 22 1 0 -3.911822 1.083792 1.826345 23 1 0 -2.148106 1.293605 1.704806 24 1 0 -3.992308 0.614256 -0.631616 25 1 0 -3.416479 -1.305284 1.282735 26 1 0 -1.076460 -0.743849 1.313563 27 1 0 -0.925719 -0.883297 -1.720627 28 1 0 5.707620 0.874320 0.436983 29 1 0 4.647333 2.174448 -0.055123 30 1 0 -3.184600 3.315239 1.386656 31 1 0 -4.379550 -1.736311 -0.817336 32 1 0 -0.016539 -2.511520 0.276973 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7319925 0.2453991 0.1976522 311 basis functions, 584 primitive gaussians, 311 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1520.6206630309 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -963.513341484 A.U. after 11 cycles Convg = 0.7535D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000520151 RMS 0.000117424 Step number 17 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.54D-01 RLast= 1.13D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00112 0.00220 0.00345 0.00627 0.01086 Eigenvalues --- 0.01366 0.01628 0.01823 0.02107 0.02177 Eigenvalues --- 0.02235 0.02299 0.02373 0.02661 0.02673 Eigenvalues --- 0.02849 0.03068 0.03359 0.04133 0.04174 Eigenvalues --- 0.04757 0.05123 0.05342 0.05364 0.05487 Eigenvalues --- 0.05726 0.05947 0.05955 0.06031 0.06601 Eigenvalues --- 0.07246 0.07818 0.08791 0.10039 0.11034 Eigenvalues --- 0.13678 0.13731 0.15617 0.15932 0.15982 Eigenvalues --- 0.16001 0.16004 0.16036 0.16413 0.16601 Eigenvalues --- 0.18177 0.19537 0.20124 0.22012 0.23374 Eigenvalues --- 0.23757 0.24209 0.24937 0.25011 0.25449 Eigenvalues --- 0.26145 0.27318 0.28162 0.28510 0.33868 Eigenvalues --- 0.34061 0.34338 0.34406 0.34524 0.34665 Eigenvalues --- 0.36136 0.38699 0.38976 0.40027 0.40298 Eigenvalues --- 0.41404 0.41658 0.42990 0.43288 0.44172 Eigenvalues --- 0.47492 0.49853 0.50372 0.51149 0.51256 Eigenvalues --- 0.51296 0.51656 0.53029 0.53527 0.55288 Eigenvalues --- 0.55501 0.61168 0.62423 0.64147 0.77729 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.360 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.74487 0.35377 -0.11993 0.02128 Cosine: 0.882 > 0.500 Length: 1.114 GDIIS step was calculated using 4 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.01205791 RMS(Int)= 0.00003172 Iteration 2 RMS(Cart)= 0.00006311 RMS(Int)= 0.00000428 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000428 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52954 -0.00004 0.00000 0.00001 0.00001 2.52955 R2 2.53035 -0.00026 -0.00010 -0.00020 -0.00030 2.53004 R3 2.05556 -0.00008 -0.00003 0.00007 0.00004 2.05560 R4 2.48323 -0.00024 -0.00019 -0.00002 -0.00021 2.48302 R5 2.61484 0.00030 0.00014 0.00034 0.00048 2.61532 R6 2.04160 -0.00017 -0.00007 -0.00005 -0.00012 2.04147 R7 2.88252 0.00027 -0.00001 0.00045 0.00044 2.88295 R8 2.68142 -0.00013 -0.00013 -0.00001 -0.00014 2.68128 R9 2.08550 0.00001 0.00004 -0.00001 0.00004 2.08554 R10 2.08002 -0.00007 -0.00001 -0.00008 -0.00009 2.07993 R11 2.66635 -0.00010 -0.00004 -0.00003 -0.00007 2.66627 R12 2.64237 -0.00024 -0.00017 -0.00007 -0.00024 2.64212 R13 2.61181 0.00010 0.00011 -0.00006 0.00005 2.61186 R14 2.55424 0.00001 -0.00009 0.00022 0.00013 2.55437 R15 2.54775 -0.00017 -0.00005 -0.00017 -0.00022 2.54753 R16 2.54452 -0.00024 -0.00002 -0.00038 -0.00040 2.54412 R17 2.60153 0.00030 0.00033 0.00003 0.00037 2.60189 R18 2.91428 -0.00022 0.00007 -0.00024 -0.00016 2.91411 R19 2.72725 0.00006 0.00013 -0.00019 -0.00005 2.72720 R20 2.07263 -0.00009 0.00011 -0.00030 -0.00019 2.07244 R21 2.90185 -0.00029 0.00023 -0.00103 -0.00080 2.90105 R22 2.67635 0.00032 0.00016 0.00042 0.00058 2.67693 R23 2.07823 0.00001 0.00003 -0.00009 -0.00006 2.07817 R24 2.92981 -0.00007 -0.00046 0.00047 0.00001 2.92982 R25 2.63095 0.00032 0.00040 0.00016 0.00056 2.63151 R26 2.08687 -0.00024 -0.00031 0.00007 -0.00024 2.08663 R27 2.78049 -0.00012 -0.00017 -0.00075 -0.00091 2.77958 R28 2.66220 0.00052 0.00025 0.00074 0.00099 2.66319 R29 2.07218 0.00001 0.00006 -0.00000 0.00005 2.07223 R30 1.90572 -0.00002 -0.00002 0.00007 0.00005 1.90577 R31 1.90501 0.00004 0.00000 0.00010 0.00010 1.90511 R32 1.83081 0.00002 -0.00002 0.00006 0.00004 1.83086 R33 1.83240 0.00006 0.00006 -0.00005 0.00001 1.83241 R34 1.86108 0.00004 0.00004 -0.00023 -0.00019 1.86088 A1 2.24310 0.00001 0.00012 -0.00011 0.00001 2.24311 A2 2.01797 0.00002 -0.00004 0.00007 0.00003 2.01800 A3 2.02211 -0.00003 -0.00008 0.00004 -0.00004 2.02207 A4 1.98589 -0.00005 0.00010 -0.00016 -0.00006 1.98583 A5 2.19871 -0.00003 -0.00019 0.00007 -0.00012 2.19860 A6 2.09840 0.00008 0.00010 0.00013 0.00023 2.09863 A7 1.87775 -0.00013 -0.00017 0.00010 -0.00006 1.87768 A8 1.89432 0.00004 0.00010 -0.00003 0.00007 1.89439 A9 1.91811 0.00009 -0.00010 0.00008 -0.00003 1.91809 A10 1.94543 0.00005 -0.00000 0.00018 0.00018 1.94561 A11 1.94746 -0.00004 0.00011 -0.00049 -0.00038 1.94708 A12 1.88032 -0.00000 0.00005 0.00018 0.00023 1.88054 A13 2.02389 0.00006 0.00020 -0.00016 0.00004 2.02394 A14 2.31844 -0.00011 -0.00033 0.00023 -0.00009 2.31835 A15 1.94084 0.00005 0.00012 -0.00007 0.00005 1.94089 A16 2.13277 -0.00002 -0.00010 0.00007 -0.00003 2.13275 A17 2.07817 -0.00001 -0.00003 0.00009 0.00006 2.07823 A18 2.07221 0.00003 0.00013 -0.00016 -0.00004 2.07218 A19 2.20348 -0.00007 -0.00020 0.00009 -0.00011 2.20337 A20 1.83658 -0.00000 -0.00006 0.00012 0.00006 1.83664 A21 2.24299 0.00008 0.00026 -0.00021 0.00005 2.24304 A22 2.00245 0.00019 0.00039 0.00055 0.00092 2.00337 A23 1.93507 0.00002 -0.00012 0.00025 0.00013 1.93520 A24 1.88497 -0.00017 -0.00076 -0.00010 -0.00086 1.88411 A25 1.83402 0.00003 0.00116 0.00080 0.00198 1.83599 A26 1.93962 0.00004 -0.00051 -0.00034 -0.00085 1.93876 A27 1.86312 -0.00012 -0.00015 -0.00129 -0.00145 1.86167 A28 1.76772 0.00020 0.00127 0.00060 0.00189 1.76961 A29 1.94743 -0.00000 0.00002 0.00023 0.00025 1.94768 A30 1.96540 -0.00005 -0.00052 -0.00004 -0.00057 1.96483 A31 1.88110 -0.00009 0.00040 -0.00062 -0.00023 1.88087 A32 1.94760 0.00001 -0.00040 0.00028 -0.00012 1.94747 A33 1.94575 -0.00005 -0.00058 -0.00038 -0.00096 1.94479 A34 1.75922 0.00001 0.00049 0.00003 0.00054 1.75976 A35 1.97603 0.00001 0.00008 -0.00075 -0.00068 1.97535 A36 1.87395 0.00008 0.00048 0.00042 0.00090 1.87485 A37 2.01183 -0.00009 -0.00116 0.00074 -0.00042 2.01140 A38 1.87556 -0.00002 0.00042 -0.00119 -0.00077 1.87479 A39 1.95275 0.00003 -0.00015 0.00064 0.00050 1.95325 A40 1.96791 -0.00012 0.00011 0.00013 0.00023 1.96814 A41 1.87081 -0.00001 0.00031 0.00003 0.00035 1.87117 A42 1.91645 0.00000 -0.00069 0.00030 -0.00039 1.91606 A43 1.88548 0.00024 0.00002 0.00072 0.00073 1.88620 A44 1.89470 0.00003 0.00014 -0.00026 -0.00012 1.89458 A45 1.92842 -0.00015 0.00012 -0.00093 -0.00081 1.92761 A46 2.07892 -0.00005 0.00019 -0.00063 -0.00043 2.07848 A47 2.09574 0.00002 0.00015 -0.00027 -0.00012 2.09562 A48 2.09830 -0.00000 0.00020 -0.00046 -0.00025 2.09804 A49 2.06729 -0.00008 -0.00015 -0.00003 -0.00018 2.06711 A50 1.95037 0.00009 0.00006 0.00012 0.00018 1.95054 A51 1.81301 0.00011 -0.00004 0.00020 0.00016 1.81316 A52 1.84840 -0.00009 -0.00012 -0.00006 -0.00018 1.84822 A53 2.22420 -0.00007 -0.00030 -0.00018 -0.00048 2.22372 A54 2.20770 0.00017 0.00049 0.00008 0.00057 2.20827 A55 1.88627 -0.00005 0.00011 -0.00037 -0.00025 1.88602 A56 1.88633 -0.00038 -0.00046 -0.00087 -0.00134 1.88499 A57 1.84711 -0.00003 -0.00040 0.00092 0.00052 1.84763 A58 1.92592 -0.00019 0.00018 -0.00048 -0.00026 1.92565 D1 0.00648 0.00002 0.00043 0.00032 0.00075 0.00723 D2 -3.13323 -0.00005 -0.00149 0.00087 -0.00062 -3.13385 D3 0.00258 -0.00004 -0.00056 -0.00028 -0.00084 0.00175 D4 -3.14090 0.00003 0.00137 -0.00083 0.00053 -3.14037 D5 0.00938 -0.00009 0.00029 -0.00252 -0.00223 0.00715 D6 3.13068 0.00001 0.00076 -0.00028 0.00048 3.13117 D7 -0.01079 0.00009 -0.00001 0.00246 0.00245 -0.00834 D8 -3.07446 0.00012 -0.00114 0.00468 0.00354 -3.07093 D9 -3.13338 0.00000 -0.00044 0.00036 -0.00009 -3.13347 D10 0.08613 0.00003 -0.00158 0.00258 0.00100 0.08713 D11 -3.09595 0.00003 0.00498 -0.00143 0.00355 -3.09240 D12 1.11326 -0.00015 0.00330 -0.00304 0.00025 1.11350 D13 -0.92227 0.00008 0.00399 -0.00157 0.00242 -0.91985 D14 -0.98862 0.00003 0.00494 -0.00118 0.00377 -0.98485 D15 -3.06260 -0.00015 0.00326 -0.00279 0.00046 -3.06213 D16 1.18506 0.00008 0.00395 -0.00131 0.00264 1.18770 D17 1.06361 0.00011 0.00500 -0.00094 0.00407 1.06767 D18 -1.01037 -0.00008 0.00332 -0.00255 0.00076 -1.00961 D19 -3.04589 0.00015 0.00402 -0.00108 0.00294 -3.04296 D20 -3.02242 -0.00005 0.00194 -0.00600 -0.00406 -3.02649 D21 1.18590 -0.00004 0.00191 -0.00613 -0.00421 1.18169 D22 -0.91719 -0.00005 0.00177 -0.00614 -0.00436 -0.92155 D23 -3.13334 0.00003 0.00017 0.00066 0.00083 -3.13251 D24 -0.00041 0.00004 0.00034 0.00008 0.00041 -0.00000 D25 0.00245 0.00002 -0.00080 0.00115 0.00035 0.00280 D26 3.13537 0.00003 -0.00063 0.00057 -0.00006 3.13531 D27 0.01061 -0.00006 -0.00054 -0.00006 -0.00060 0.01001 D28 3.13524 -0.00001 -0.00028 0.00014 -0.00014 3.13510 D29 -3.12642 -0.00005 0.00022 -0.00045 -0.00022 -3.12665 D30 -0.00179 0.00000 0.00048 -0.00024 0.00023 -0.00155 D31 -3.14048 0.00006 0.00045 0.00118 0.00164 -3.13884 D32 -0.00448 0.00005 -0.00047 0.00166 0.00118 -0.00330 D33 -3.07373 0.00014 -0.00080 0.00315 0.00235 -3.07138 D34 -0.08502 -0.00009 0.00342 -0.00695 -0.00353 -0.08855 D35 0.07650 0.00014 -0.00097 0.00373 0.00276 0.07926 D36 3.06521 -0.00010 0.00326 -0.00637 -0.00311 3.06210 D37 -0.00718 -0.00001 -0.00028 -0.00019 -0.00047 -0.00765 D38 3.12605 -0.00001 -0.00012 -0.00075 -0.00088 3.12518 D39 -0.01138 0.00006 0.00061 0.00014 0.00075 -0.01063 D40 -3.13206 -0.00001 0.00030 -0.00011 0.00019 -3.13188 D41 0.00704 -0.00005 -0.00028 -0.00122 -0.00150 0.00554 D42 3.07168 -0.00009 0.00079 -0.00343 -0.00263 3.06905 D43 3.13115 0.00000 -0.00002 -0.00100 -0.00103 3.13013 D44 -0.08739 -0.00004 0.00105 -0.00321 -0.00216 -0.08956 D45 -1.52412 -0.00013 -0.00727 -0.00317 -0.01043 -1.53455 D46 2.76171 -0.00013 -0.00840 -0.00286 -0.01127 2.75044 D47 0.55821 -0.00003 -0.00723 -0.00250 -0.00973 0.54849 D48 0.60571 0.00003 -0.00635 -0.00195 -0.00830 0.59742 D49 -1.39164 0.00004 -0.00749 -0.00164 -0.00913 -1.40077 D50 2.68804 0.00014 -0.00631 -0.00128 -0.00759 2.68045 D51 2.61450 -0.00007 -0.00614 -0.00318 -0.00931 2.60519 D52 0.61715 -0.00007 -0.00727 -0.00287 -0.01014 0.60700 D53 -1.58635 0.00003 -0.00609 -0.00251 -0.00860 -1.59496 D54 1.87238 0.00027 0.00813 0.00412 0.01225 1.88464 D55 -0.30063 0.00001 0.00698 0.00278 0.00976 -0.29087 D56 -2.36186 0.00001 0.00707 0.00338 0.01045 -2.35141 D57 -0.65524 -0.00001 0.00354 0.00091 0.00444 -0.65079 D58 -2.81399 0.00010 0.00458 0.00038 0.00496 -2.80903 D59 1.30505 -0.00000 0.00437 -0.00024 0.00413 1.30917 D60 1.39110 0.00004 0.00432 0.00120 0.00552 1.39662 D61 -0.76765 0.00015 0.00536 0.00068 0.00603 -0.76162 D62 -2.93180 0.00005 0.00514 0.00005 0.00520 -2.92660 D63 -2.75026 -0.00007 0.00360 0.00048 0.00408 -2.74617 D64 1.37418 0.00003 0.00465 -0.00005 0.00460 1.37878 D65 -0.78997 -0.00007 0.00443 -0.00067 0.00376 -0.78621 D66 -1.12121 -0.00001 0.00160 -0.00978 -0.00818 -1.12939 D67 -3.04720 -0.00019 -0.00014 -0.01027 -0.01041 -3.05762 D68 1.09302 -0.00011 0.00046 -0.00996 -0.00950 1.08352 D69 2.57964 0.00013 0.00073 0.00166 0.00239 2.58202 D70 0.50697 -0.00009 0.00044 0.00069 0.00113 0.50810 D71 -1.58841 0.00010 0.00049 0.00162 0.00212 -1.58629 D72 -1.56965 0.00010 0.00054 0.00115 0.00170 -1.56795 D73 2.64087 -0.00012 0.00026 0.00018 0.00044 2.64131 D74 0.54549 0.00006 0.00031 0.00112 0.00143 0.54692 D75 0.62058 0.00005 -0.00015 0.00158 0.00143 0.62201 D76 -1.45208 -0.00017 -0.00044 0.00061 0.00017 -1.45191 D77 2.73572 0.00001 -0.00038 0.00155 0.00116 2.73688 D78 3.08588 -0.00000 0.00342 -0.00607 -0.00265 3.08323 D79 1.07294 0.00005 0.00353 -0.00609 -0.00257 1.07037 D80 -1.07687 0.00013 0.00400 -0.00560 -0.00160 -1.07847 D81 -2.33746 -0.00001 -0.00282 0.00770 0.00488 -2.33258 D82 0.89738 0.00004 -0.00413 0.01037 0.00623 0.90361 D83 -0.27337 0.00006 -0.00235 0.00828 0.00593 -0.26744 D84 2.96148 0.00011 -0.00367 0.01094 0.00728 2.96876 D85 1.81826 0.00004 -0.00212 0.00742 0.00530 1.82356 D86 -1.23009 0.00009 -0.00344 0.01009 0.00665 -1.22343 D87 -0.13320 0.00005 -0.00473 -0.00213 -0.00686 -0.14006 D88 -2.25841 0.00007 -0.00505 -0.00271 -0.00776 -2.26616 D89 1.95452 -0.00003 -0.00530 -0.00228 -0.00758 1.94694 Item Value Threshold Converged? Maximum Force 0.000520 0.002500 YES RMS Force 0.000117 0.001667 YES Maximum Displacement 0.054975 0.010000 NO RMS Displacement 0.012046 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.361018 0.000000 3 C 6.905868 4.208238 0.000000 4 C 2.671737 2.123327 5.758483 0.000000 5 C 2.308195 3.520712 7.019758 1.410930 0.000000 6 C 2.222900 2.203386 5.068683 1.398152 2.381765 7 C 6.470990 3.988443 1.525593 5.548520 6.849161 8 C 5.959840 4.636119 2.584168 5.712164 6.851294 9 C 4.425833 3.728171 3.194773 4.373617 5.411559 10 C 4.403820 2.559740 3.327841 3.641457 4.882973 11 N 3.539056 4.289612 7.955715 2.418737 1.351716 12 N 1.338580 4.437208 7.510861 2.378369 1.348095 13 N 1.338841 3.523590 5.730404 2.448072 2.817754 14 N 4.032007 1.313959 5.318607 1.382139 2.559798 15 N 3.560313 1.383969 3.960240 2.205018 3.520991 16 O 7.730810 4.302659 1.418872 6.142421 7.467518 17 O 6.491654 5.416771 3.785818 6.464211 7.577000 18 O 4.033060 4.643721 4.539100 4.782297 5.562630 19 O 5.696243 2.778246 2.445305 4.473976 5.834249 20 H 1.087776 5.395445 7.614492 3.759203 3.271026 21 H 5.419287 1.080302 3.827477 3.179640 4.556075 22 H 7.611181 5.273062 1.103618 6.701906 7.903427 23 H 6.145397 3.746482 1.100651 5.028544 6.203357 24 H 7.441187 4.750978 2.135768 6.460222 7.796324 25 H 6.459059 5.427000 2.707242 6.384053 7.444604 26 H 4.275418 3.615678 2.950408 4.111009 5.086713 27 H 4.535880 3.152676 4.252519 4.043686 5.192163 28 H 3.840904 5.274562 8.871981 3.321031 2.041971 29 H 4.354416 4.104431 7.897894 2.629937 2.051605 30 H 8.096421 4.697920 1.950448 6.428623 7.688476 31 H 7.446327 6.076593 3.899854 7.295505 8.457367 32 H 3.064104 4.364895 5.050633 4.104231 4.729900 6 7 8 9 10 6 C 0.000000 7 C 4.628267 0.000000 8 C 4.530828 1.542083 0.000000 9 C 3.108760 2.381156 1.535169 0.000000 10 C 2.543612 2.341415 2.377951 1.550395 0.000000 11 N 3.645504 7.917176 8.061560 6.667809 6.054435 12 N 2.679270 7.230238 6.939917 5.418445 5.176478 13 N 1.346290 5.177417 4.665676 3.138797 3.094972 14 N 2.294138 5.239421 5.774183 4.683940 3.673519 15 N 1.376863 3.437158 3.657560 2.516386 1.470890 16 O 5.702488 2.376650 3.786276 4.351626 4.047272 17 O 5.200094 2.447974 1.416569 2.385481 2.920306 18 O 3.397259 3.644736 2.445154 1.392533 2.486850 19 O 3.657766 1.443171 2.372204 2.383862 1.409300 20 H 3.211892 7.127035 6.411991 4.909816 5.118722 21 H 3.226455 3.683316 4.657455 4.084401 2.832895 22 H 5.938219 2.148524 2.792887 3.696023 4.167667 23 H 4.414799 2.163764 2.849464 2.946433 3.193553 24 H 5.564699 1.096688 2.190308 3.312992 3.139242 25 H 5.222730 2.211230 1.099721 2.192742 3.349000 26 H 3.012296 2.698454 2.142663 1.104198 2.155890 27 H 2.913322 3.028196 2.875797 2.181058 1.096577 28 H 4.423347 8.823884 8.873211 7.432691 6.909122 29 H 4.003213 7.932289 8.266279 6.967457 6.199193 30 H 6.128146 3.221462 4.511390 4.979509 4.769258 31 H 6.078138 2.644278 1.948320 3.232257 3.689649 32 H 2.734613 4.263871 3.269918 1.912703 2.642909 11 12 13 14 15 11 N 0.000000 12 N 2.322966 0.000000 13 N 4.168528 2.411761 0.000000 14 N 3.073577 3.719950 3.590967 0.000000 15 N 4.623449 4.034787 2.452947 2.260164 0.000000 16 O 8.243310 8.166149 6.591582 5.393623 4.477188 17 O 8.834009 7.569561 5.188701 6.581036 4.367183 18 O 6.897975 5.239708 2.861433 5.413598 3.283176 19 O 6.863260 6.334767 4.423857 4.078131 2.331459 20 H 4.379680 2.057765 2.060589 5.118844 4.480951 21 H 5.208141 5.514715 4.504380 2.135660 2.142074 22 H 8.866693 8.294549 6.445753 6.351414 4.918075 23 H 7.115537 6.681405 5.070839 4.693423 3.492130 24 H 8.841719 8.208443 6.126243 6.047037 4.311619 25 H 8.645576 7.460615 5.243372 6.496742 4.474287 26 H 6.277207 5.143404 3.127511 4.424912 2.574872 27 H 6.385302 5.378246 3.259075 4.176151 2.095792 28 H 1.008492 2.509364 4.718707 4.077133 5.513649 29 H 1.008140 3.238672 4.777254 2.798442 4.732350 30 H 8.363434 8.435979 7.043892 5.636689 5.003461 31 H 9.688149 8.503365 6.136742 7.298277 5.146033 32 H 6.077428 4.301894 1.951815 4.928186 2.997451 16 17 18 19 20 16 O 0.000000 17 O 4.791480 0.000000 18 O 5.733357 2.699403 0.000000 19 O 2.851483 3.002584 3.596437 0.000000 20 H 8.550365 6.838218 4.231649 6.469934 0.000000 21 H 3.606021 5.423312 5.178037 2.490160 6.436698 22 H 2.092297 3.943529 4.907258 3.382618 8.224544 23 H 2.091020 4.208756 4.265074 2.689598 6.867202 24 H 2.542078 2.570851 4.438369 2.047748 8.086320 25 H 4.051067 2.086697 2.893774 3.315312 6.822296 26 H 4.156670 3.314759 2.075109 2.804663 4.809283 27 H 4.899669 2.882188 2.599687 2.065959 5.159938 28 H 9.210962 9.617791 7.530800 7.793392 4.489657 29 H 8.011457 9.070489 7.366192 6.827373 5.272626 30 H 0.968848 5.624027 6.360126 3.685529 8.930814 31 H 4.792129 0.969669 3.637408 3.451205 7.802656 32 H 6.171135 3.603363 0.984737 3.948945 3.259871 21 22 23 24 25 21 H 0.000000 22 H 4.929740 0.000000 23 H 3.584100 1.780428 0.000000 24 H 4.273461 2.504270 3.052572 0.000000 25 H 5.461258 2.497291 2.920428 2.773497 0.000000 26 H 4.030154 3.427673 2.355632 3.762654 2.405705 27 H 3.436518 5.037558 4.247825 3.572025 3.923727 28 H 6.209828 9.751173 8.001703 9.766666 9.424114 29 H 4.882997 8.856717 7.102025 8.803193 8.886785 30 H 4.028402 2.386155 2.294835 3.464908 4.624668 31 H 5.939005 3.883126 4.529168 2.391947 2.345280 32 H 5.075211 5.534262 4.610073 5.134141 3.746483 26 27 28 29 30 26 H 0.000000 27 H 3.040579 0.000000 28 H 7.036206 7.190134 0.000000 29 H 6.573372 6.569024 1.748291 0.000000 30 H 4.594270 5.696820 9.317504 8.088833 0.000000 31 H 4.053234 3.676856 10.499091 9.873846 5.634385 32 H 2.308641 2.731337 6.653127 6.619594 6.742672 31 32 31 H 0.000000 32 H 4.560094 0.000000 Framework group C1[X(C10H13N5O4)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.968484 -1.806927 0.428872 2 6 0 0.633682 1.684839 -0.743626 3 6 0 -3.117571 1.378500 1.138798 4 6 0 2.451337 0.742278 -0.181282 5 6 0 3.758480 0.346744 0.173191 6 6 0 1.487120 -0.270147 -0.191737 7 6 0 -3.086556 0.424570 -0.051365 8 6 0 -2.944057 -1.065772 0.318220 9 6 0 -1.417738 -1.218093 0.380614 10 6 0 -0.985114 -0.297500 -0.789458 11 7 0 4.784985 1.224104 0.233710 12 7 0 3.993132 -0.946681 0.472112 13 7 0 1.690163 -1.565868 0.112199 14 7 0 1.899738 1.961567 -0.526801 15 7 0 0.313096 0.352143 -0.552536 16 8 0 -3.317317 2.688912 0.632715 17 8 0 -3.420482 -1.907436 -0.716811 18 8 0 -0.994498 -2.541159 0.283077 19 8 0 -1.962705 0.710370 -0.910447 20 1 0 3.207603 -2.836608 0.685457 21 1 0 -0.130732 2.392841 -1.029032 22 1 0 -3.939134 1.075155 1.810356 23 1 0 -2.176456 1.302479 1.704445 24 1 0 -3.990429 0.598486 -0.647595 25 1 0 -3.414548 -1.308585 1.282100 26 1 0 -1.076251 -0.744215 1.317672 27 1 0 -0.919528 -0.880661 -1.715798 28 1 0 5.712232 0.880893 0.432391 29 1 0 4.648728 2.181435 -0.051418 30 1 0 -3.233588 3.311702 1.370135 31 1 0 -4.373799 -1.756909 -0.810549 32 1 0 -0.010282 -2.509320 0.279433 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7331762 0.2446968 0.1970102 311 basis functions, 584 primitive gaussians, 311 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1519.9243198416 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -963.513353904 A.U. after 10 cycles Convg = 0.7121D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000260700 RMS 0.000069227 Step number 18 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.13D+00 RLast= 4.78D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00121 0.00229 0.00373 0.00634 0.00904 Eigenvalues --- 0.01357 0.01631 0.01780 0.02107 0.02156 Eigenvalues --- 0.02238 0.02303 0.02374 0.02584 0.02696 Eigenvalues --- 0.02789 0.03094 0.03315 0.04070 0.04186 Eigenvalues --- 0.04977 0.05225 0.05335 0.05360 0.05466 Eigenvalues --- 0.05629 0.05942 0.05985 0.06023 0.06425 Eigenvalues --- 0.07272 0.07646 0.08867 0.10028 0.11034 Eigenvalues --- 0.13710 0.14103 0.15573 0.15911 0.15984 Eigenvalues --- 0.16001 0.16006 0.16013 0.16189 0.16601 Eigenvalues --- 0.17910 0.19514 0.20366 0.22050 0.23335 Eigenvalues --- 0.23815 0.24286 0.24975 0.25013 0.25127 Eigenvalues --- 0.26144 0.27605 0.27677 0.28562 0.33887 Eigenvalues --- 0.34103 0.34238 0.34386 0.34541 0.34723 Eigenvalues --- 0.36107 0.38649 0.39087 0.40007 0.40458 Eigenvalues --- 0.41300 0.41496 0.43049 0.43290 0.44146 Eigenvalues --- 0.47202 0.49849 0.50517 0.51087 0.51271 Eigenvalues --- 0.51302 0.51687 0.53017 0.53534 0.54635 Eigenvalues --- 0.55429 0.61167 0.62654 0.64164 0.81474 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.320 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.48037 -0.31679 -0.30079 0.06614 0.09002 DIIS coeff's: -0.01895 Cosine: 0.976 > 0.500 Length: 1.124 GDIIS step was calculated using 6 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.00447996 RMS(Int)= 0.00001634 Iteration 2 RMS(Cart)= 0.00001820 RMS(Int)= 0.00000514 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000514 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52955 0.00001 0.00000 0.00003 0.00004 2.52959 R2 2.53004 -0.00013 -0.00019 -0.00011 -0.00030 2.52974 R3 2.05560 -0.00009 0.00010 -0.00013 -0.00003 2.05557 R4 2.48302 -0.00015 -0.00011 -0.00019 -0.00030 2.48272 R5 2.61532 0.00016 0.00039 0.00023 0.00063 2.61595 R6 2.04147 -0.00013 -0.00001 -0.00020 -0.00020 2.04127 R7 2.88295 0.00006 0.00036 0.00007 0.00043 2.88339 R8 2.68128 -0.00008 -0.00004 -0.00014 -0.00017 2.68111 R9 2.08554 -0.00001 -0.00000 -0.00001 -0.00001 2.08552 R10 2.07993 0.00005 -0.00003 0.00016 0.00012 2.08005 R11 2.66627 -0.00006 -0.00004 -0.00005 -0.00009 2.66618 R12 2.64212 -0.00018 -0.00010 -0.00023 -0.00033 2.64179 R13 2.61186 0.00010 -0.00001 0.00012 0.00010 2.61196 R14 2.55437 0.00001 0.00011 0.00013 0.00024 2.55461 R15 2.54753 -0.00005 -0.00011 -0.00002 -0.00013 2.54740 R16 2.54412 -0.00009 -0.00022 -0.00006 -0.00028 2.54384 R17 2.60189 0.00006 0.00027 0.00003 0.00030 2.60219 R18 2.91411 -0.00025 -0.00053 -0.00084 -0.00138 2.91274 R19 2.72720 0.00014 0.00012 0.00038 0.00050 2.72770 R20 2.07244 -0.00001 -0.00018 0.00006 -0.00013 2.07231 R21 2.90105 -0.00005 -0.00097 0.00023 -0.00074 2.90031 R22 2.67693 0.00026 0.00056 0.00043 0.00099 2.67791 R23 2.07817 0.00002 -0.00008 0.00002 -0.00006 2.07811 R24 2.92982 -0.00019 0.00016 -0.00020 -0.00003 2.92979 R25 2.63151 0.00017 0.00020 0.00007 0.00028 2.63178 R26 2.08663 -0.00012 -0.00001 -0.00021 -0.00022 2.08641 R27 2.77958 -0.00011 -0.00068 -0.00009 -0.00077 2.77881 R28 2.66319 0.00012 0.00079 0.00023 0.00102 2.66421 R29 2.07223 0.00004 0.00001 0.00007 0.00008 2.07231 R30 1.90577 -0.00003 0.00007 0.00002 0.00009 1.90587 R31 1.90511 0.00000 0.00010 0.00005 0.00015 1.90526 R32 1.83086 0.00001 0.00004 0.00001 0.00005 1.83090 R33 1.83241 0.00006 -0.00003 0.00014 0.00011 1.83252 R34 1.86088 0.00011 -0.00007 0.00021 0.00014 1.86103 A1 2.24311 -0.00002 -0.00008 -0.00012 -0.00019 2.24292 A2 2.01800 0.00002 0.00007 0.00009 0.00015 2.01815 A3 2.02207 -0.00000 0.00001 0.00003 0.00004 2.02211 A4 1.98583 -0.00005 0.00004 -0.00005 -0.00001 1.98582 A5 2.19860 0.00001 -0.00007 0.00008 0.00001 2.19861 A6 2.09863 0.00004 0.00003 -0.00005 -0.00002 2.09861 A7 1.87768 -0.00013 0.00006 -0.00069 -0.00063 1.87706 A8 1.89439 0.00002 0.00005 -0.00004 0.00001 1.89440 A9 1.91809 0.00006 -0.00005 0.00052 0.00047 1.91856 A10 1.94561 0.00005 0.00003 0.00019 0.00022 1.94583 A11 1.94708 0.00001 -0.00026 -0.00004 -0.00030 1.94678 A12 1.88054 -0.00001 0.00018 0.00006 0.00025 1.88079 A13 2.02394 0.00002 0.00007 -0.00000 0.00007 2.02400 A14 2.31835 -0.00005 -0.00013 -0.00004 -0.00016 2.31819 A15 1.94089 0.00003 0.00005 0.00004 0.00009 1.94098 A16 2.13275 -0.00002 -0.00004 -0.00001 -0.00005 2.13269 A17 2.07823 -0.00003 0.00010 -0.00007 0.00002 2.07825 A18 2.07218 0.00005 -0.00006 0.00008 0.00003 2.07221 A19 2.20337 0.00003 -0.00025 0.00009 -0.00016 2.20321 A20 1.83664 0.00000 0.00008 0.00002 0.00010 1.83675 A21 2.24304 -0.00003 0.00018 -0.00013 0.00005 2.24309 A22 2.00337 0.00011 0.00046 0.00051 0.00098 2.00435 A23 1.93520 -0.00004 -0.00024 0.00021 -0.00003 1.93517 A24 1.88411 -0.00008 -0.00011 -0.00080 -0.00091 1.88320 A25 1.83599 0.00001 0.00068 -0.00061 0.00006 1.83605 A26 1.93876 0.00001 -0.00032 0.00076 0.00043 1.93920 A27 1.86167 -0.00002 -0.00053 -0.00007 -0.00060 1.86107 A28 1.76961 0.00001 0.00020 0.00014 0.00033 1.76994 A29 1.94768 -0.00001 0.00016 -0.00068 -0.00051 1.94717 A30 1.96483 -0.00001 0.00001 -0.00002 -0.00000 1.96483 A31 1.88087 0.00005 -0.00047 0.00068 0.00021 1.88108 A32 1.94747 0.00001 0.00043 0.00052 0.00095 1.94843 A33 1.94479 -0.00004 -0.00030 -0.00053 -0.00083 1.94396 A34 1.75976 0.00006 -0.00026 0.00005 -0.00021 1.75956 A35 1.97535 0.00005 -0.00041 0.00061 0.00020 1.97555 A36 1.87485 0.00002 0.00044 0.00035 0.00078 1.87563 A37 2.01140 -0.00017 0.00049 -0.00066 -0.00017 2.01123 A38 1.87479 0.00002 -0.00083 -0.00012 -0.00095 1.87384 A39 1.95325 0.00003 0.00048 -0.00017 0.00031 1.95356 A40 1.96814 -0.00011 0.00041 -0.00032 0.00009 1.96823 A41 1.87117 -0.00004 -0.00062 0.00007 -0.00054 1.87063 A42 1.91606 -0.00002 0.00027 -0.00030 -0.00003 1.91603 A43 1.88620 0.00011 0.00010 0.00002 0.00012 1.88632 A44 1.89458 0.00005 0.00044 0.00039 0.00083 1.89541 A45 1.92761 0.00000 -0.00064 0.00014 -0.00050 1.92710 A46 2.07848 -0.00004 -0.00026 -0.00076 -0.00105 2.07743 A47 2.09562 0.00001 -0.00011 -0.00048 -0.00062 2.09499 A48 2.09804 -0.00001 -0.00015 -0.00061 -0.00080 2.09725 A49 2.06711 -0.00001 -0.00014 0.00008 -0.00005 2.06706 A50 1.95054 0.00001 0.00030 0.00001 0.00031 1.95086 A51 1.81316 0.00004 0.00005 0.00002 0.00007 1.81324 A52 1.84822 -0.00002 -0.00022 -0.00005 -0.00027 1.84795 A53 2.22372 0.00016 -0.00097 0.00057 -0.00041 2.22331 A54 2.20827 -0.00015 0.00102 -0.00077 0.00025 2.20852 A55 1.88602 -0.00001 -0.00016 -0.00008 -0.00023 1.88579 A56 1.88499 -0.00019 -0.00068 -0.00059 -0.00127 1.88372 A57 1.84763 0.00002 0.00033 0.00049 0.00082 1.84846 A58 1.92565 -0.00008 -0.00045 0.00003 -0.00041 1.92524 D1 0.00723 -0.00001 0.00003 0.00009 0.00012 0.00735 D2 -3.13385 -0.00000 -0.00005 -0.00063 -0.00068 -3.13453 D3 0.00175 0.00002 -0.00030 0.00041 0.00011 0.00186 D4 -3.14037 0.00001 -0.00022 0.00113 0.00092 -3.13945 D5 0.00715 0.00003 0.00023 0.00069 0.00092 0.00807 D6 3.13117 0.00002 0.00030 -0.00027 0.00002 3.13119 D7 -0.00834 -0.00003 0.00009 -0.00165 -0.00157 -0.00991 D8 -3.07093 0.00003 0.00236 0.00169 0.00405 -3.06687 D9 -3.13347 -0.00002 0.00002 -0.00075 -0.00072 -3.13419 D10 0.08713 0.00004 0.00230 0.00260 0.00489 0.09203 D11 -3.09240 -0.00000 0.00006 -0.00093 -0.00087 -3.09327 D12 1.11350 -0.00006 -0.00096 -0.00063 -0.00159 1.11191 D13 -0.91985 0.00003 -0.00013 -0.00019 -0.00032 -0.92017 D14 -0.98485 -0.00001 0.00015 -0.00111 -0.00096 -0.98581 D15 -3.06213 -0.00007 -0.00086 -0.00082 -0.00169 -3.06382 D16 1.18770 0.00002 -0.00003 -0.00038 -0.00041 1.18729 D17 1.06767 0.00003 0.00037 -0.00076 -0.00039 1.06728 D18 -1.00961 -0.00003 -0.00065 -0.00047 -0.00112 -1.01073 D19 -3.04296 0.00006 0.00019 -0.00003 0.00015 -3.04280 D20 -3.02649 -0.00005 -0.00212 -0.00514 -0.00726 -3.03374 D21 1.18169 -0.00002 -0.00223 -0.00477 -0.00700 1.17469 D22 -0.92155 -0.00005 -0.00230 -0.00496 -0.00726 -0.92881 D23 -3.13251 0.00003 0.00077 0.00096 0.00173 -3.13079 D24 -0.00000 0.00003 0.00038 0.00115 0.00152 0.00152 D25 0.00280 -0.00000 0.00004 0.00089 0.00092 0.00373 D26 3.13531 -0.00000 -0.00035 0.00108 0.00072 3.13603 D27 0.01001 -0.00003 -0.00072 -0.00066 -0.00138 0.00862 D28 3.13510 -0.00002 -0.00006 -0.00157 -0.00163 3.13347 D29 -3.12665 -0.00000 -0.00014 -0.00060 -0.00075 -3.12740 D30 -0.00155 0.00000 0.00052 -0.00152 -0.00100 -0.00255 D31 -3.13884 0.00001 0.00024 0.00060 0.00085 -3.13799 D32 -0.00330 -0.00002 -0.00046 0.00053 0.00007 -0.00322 D33 -3.07138 0.00015 0.00103 0.00723 0.00825 -3.06313 D34 -0.08855 -0.00009 -0.00255 -0.00601 -0.00855 -0.09710 D35 0.07926 0.00014 0.00141 0.00704 0.00845 0.08772 D36 3.06210 -0.00010 -0.00216 -0.00619 -0.00835 3.05375 D37 -0.00765 -0.00001 -0.00007 -0.00091 -0.00098 -0.00863 D38 3.12518 -0.00001 -0.00044 -0.00073 -0.00117 3.12400 D39 -0.01063 0.00000 0.00066 -0.00009 0.00057 -0.01006 D40 -3.13188 -0.00000 -0.00016 0.00103 0.00087 -3.13100 D41 0.00554 0.00001 -0.00036 0.00181 0.00146 0.00700 D42 3.06905 -0.00002 -0.00273 -0.00141 -0.00414 3.06491 D43 3.13013 0.00002 0.00033 0.00088 0.00120 3.13133 D44 -0.08956 -0.00002 -0.00205 -0.00235 -0.00439 -0.09395 D45 -1.53455 0.00001 -0.00216 0.00185 -0.00030 -1.53486 D46 2.75044 -0.00004 -0.00179 0.00127 -0.00052 2.74993 D47 0.54849 0.00002 -0.00153 0.00254 0.00101 0.54950 D48 0.59742 0.00004 -0.00170 0.00199 0.00029 0.59771 D49 -1.40077 -0.00002 -0.00132 0.00140 0.00008 -1.40069 D50 2.68045 0.00005 -0.00107 0.00268 0.00161 2.68206 D51 2.60519 0.00003 -0.00210 0.00193 -0.00017 2.60502 D52 0.60700 -0.00003 -0.00172 0.00134 -0.00038 0.60662 D53 -1.59496 0.00004 -0.00147 0.00262 0.00115 -1.59381 D54 1.88464 0.00008 0.00526 -0.00310 0.00216 1.88680 D55 -0.29087 -0.00004 0.00440 -0.00345 0.00095 -0.28992 D56 -2.35141 -0.00005 0.00469 -0.00398 0.00071 -2.35070 D57 -0.65079 -0.00008 -0.00109 -0.00016 -0.00126 -0.65205 D58 -2.80903 0.00006 -0.00131 0.00029 -0.00102 -2.81005 D59 1.30917 -0.00002 -0.00197 -0.00016 -0.00213 1.30704 D60 1.39662 -0.00007 -0.00100 -0.00059 -0.00160 1.39502 D61 -0.76162 0.00007 -0.00122 -0.00014 -0.00136 -0.76298 D62 -2.92660 -0.00001 -0.00188 -0.00059 -0.00247 -2.92907 D63 -2.74617 -0.00008 -0.00142 -0.00046 -0.00188 -2.74806 D64 1.37878 0.00006 -0.00164 -0.00001 -0.00165 1.37713 D65 -0.78621 -0.00002 -0.00230 -0.00046 -0.00276 -0.78896 D66 -1.12939 -0.00005 -0.00792 -0.00655 -0.01447 -1.14386 D67 -3.05762 -0.00008 -0.00798 -0.00674 -0.01472 -3.07234 D68 1.08352 -0.00010 -0.00801 -0.00752 -0.01553 1.06799 D69 2.58202 0.00006 0.00361 -0.00226 0.00135 2.58338 D70 0.50810 0.00001 0.00365 -0.00214 0.00151 0.50960 D71 -1.58629 0.00005 0.00464 -0.00219 0.00245 -1.58384 D72 -1.56795 0.00008 0.00319 -0.00182 0.00137 -1.56657 D73 2.64131 0.00003 0.00324 -0.00171 0.00152 2.64284 D74 0.54692 0.00006 0.00422 -0.00175 0.00247 0.54939 D75 0.62201 0.00001 0.00352 -0.00262 0.00090 0.62291 D76 -1.45191 -0.00004 0.00356 -0.00251 0.00105 -1.45086 D77 2.73688 -0.00001 0.00455 -0.00255 0.00199 2.73888 D78 3.08323 -0.00000 0.00041 -0.00350 -0.00309 3.08015 D79 1.07037 -0.00000 0.00070 -0.00354 -0.00284 1.06753 D80 -1.07847 0.00008 0.00104 -0.00271 -0.00167 -1.08014 D81 -2.33258 -0.00004 -0.00230 0.00105 -0.00126 -2.33384 D82 0.90361 0.00002 0.00051 0.00500 0.00550 0.90911 D83 -0.26744 -0.00008 -0.00276 0.00096 -0.00180 -0.26923 D84 2.96876 -0.00002 0.00005 0.00491 0.00496 2.97372 D85 1.82356 0.00002 -0.00323 0.00137 -0.00186 1.82170 D86 -1.22343 0.00007 -0.00042 0.00532 0.00490 -1.21853 D87 -0.14006 0.00001 -0.00503 0.00345 -0.00159 -0.14165 D88 -2.26616 0.00009 -0.00522 0.00377 -0.00145 -2.26761 D89 1.94694 -0.00004 -0.00544 0.00321 -0.00223 1.94471 Item Value Threshold Converged? Maximum Force 0.000261 0.002500 YES RMS Force 0.000069 0.001667 YES Maximum Displacement 0.019484 0.010000 NO RMS Displacement 0.004479 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.361132 0.000000 3 C 6.913851 4.212274 0.000000 4 C 2.671621 2.123307 5.765627 0.000000 5 C 2.308115 3.520602 7.027783 1.410880 0.000000 6 C 2.222880 2.203548 5.074803 1.397976 2.381625 7 C 6.474326 3.989915 1.525823 5.551246 6.852272 8 C 5.963047 4.636391 2.584553 5.714006 6.853771 9 C 4.429616 3.728434 3.195461 4.375641 5.414208 10 C 4.403949 2.559407 3.329466 3.641017 4.882645 11 N 3.539120 4.289378 7.963601 2.418766 1.351841 12 N 1.338599 4.437207 7.519494 2.378282 1.348025 13 N 1.338680 3.523658 5.737102 2.447684 2.817372 14 N 4.031974 1.313799 5.324712 1.382192 2.559710 15 N 3.560416 1.384301 3.963033 2.205091 3.521053 16 O 7.736749 4.305441 1.418780 6.147926 7.473835 17 O 6.491860 5.415593 3.786121 6.463359 7.576471 18 O 4.034488 4.643243 4.539802 4.782352 5.563118 19 O 5.697404 2.778175 2.445685 4.474356 5.834751 20 H 1.087760 5.395527 7.622796 3.759076 3.271002 21 H 5.419318 1.080194 3.829235 3.179521 4.555842 22 H 7.621021 5.277407 1.103612 6.710223 7.913114 23 H 6.156287 3.752222 1.100717 5.038481 6.214266 24 H 7.443088 4.751473 2.135239 6.461495 7.797897 25 H 6.465509 5.429038 2.708118 6.388820 7.450469 26 H 4.282652 3.615514 2.950749 4.114914 5.091901 27 H 4.534190 3.152364 4.253074 4.042033 5.190411 28 H 3.840332 5.273891 8.881785 3.320505 2.041509 29 H 4.354074 4.103987 7.907143 2.629740 2.051426 30 H 8.109513 4.707539 1.950228 6.442204 7.703346 31 H 7.447426 6.082540 3.902759 7.299386 8.460506 32 H 3.065203 4.363921 5.052381 4.103718 4.729914 6 7 8 9 10 6 C 0.000000 7 C 4.630711 0.000000 8 C 4.532547 1.541355 0.000000 9 C 3.111012 2.380608 1.534778 0.000000 10 C 2.543541 2.341739 2.377434 1.550378 0.000000 11 N 3.645435 7.920182 8.063898 6.670158 6.054074 12 N 2.679220 7.233755 6.943120 5.421962 5.176415 13 N 1.346141 5.180307 4.668394 3.142388 3.095281 14 N 2.294107 5.241685 5.775315 4.685029 3.672983 15 N 1.377021 3.437854 3.657128 2.516109 1.470481 16 O 5.706777 2.376222 3.785775 4.351179 4.047348 17 O 5.199515 2.447356 1.417091 2.385757 2.919167 18 O 3.397476 3.644504 2.445104 1.392679 2.486822 19 O 3.658577 1.443436 2.371875 2.383799 1.409841 20 H 3.211814 7.130512 6.415599 4.913961 5.118849 21 H 3.226535 3.683885 4.656827 4.083687 2.832609 22 H 5.945320 2.148726 2.794096 3.697512 4.169521 23 H 4.423551 2.164359 2.850476 2.948194 3.196606 24 H 5.565886 1.096620 2.189924 3.312511 3.139033 25 H 5.226841 2.210558 1.099689 2.193055 3.349237 26 H 3.016322 2.697381 2.142831 1.104082 2.155067 27 H 2.912184 3.027294 2.873997 2.181054 1.096621 28 H 4.422667 8.827446 8.876205 7.435638 6.908118 29 H 4.002818 7.935720 8.268851 6.969915 6.198322 30 H 6.139146 3.221468 4.511445 4.981727 4.773098 31 H 6.081281 2.649328 1.947972 3.232405 3.694315 32 H 2.734186 4.263866 3.270137 1.913452 2.642291 11 12 13 14 15 11 N 0.000000 12 N 2.323033 0.000000 13 N 4.168265 2.411521 0.000000 14 N 3.073403 3.719869 3.590752 0.000000 15 N 4.623529 4.034905 2.452985 2.260307 0.000000 16 O 8.249706 8.172836 6.596252 5.398478 4.478654 17 O 8.833434 7.569546 5.188914 6.579897 4.365803 18 O 6.898370 5.240864 2.862788 5.413299 3.282203 19 O 6.863541 6.335675 4.425117 4.078095 2.331658 20 H 4.379839 2.057867 2.060460 5.118796 4.480957 21 H 5.207736 5.514599 4.504422 2.135426 2.142272 22 H 8.876336 8.305165 6.453866 6.358309 4.921190 23 H 7.126033 6.693052 5.080177 4.701794 3.496633 24 H 8.843221 8.210388 6.127892 6.047992 4.311637 25 H 8.651385 7.467411 5.248669 6.500431 4.475215 26 H 6.281699 5.150224 3.133880 4.426741 2.574032 27 H 6.383799 5.376395 3.257875 4.174905 2.096075 28 H 1.008540 2.508808 4.717805 4.076578 5.513193 29 H 1.008219 3.238349 4.776610 2.798172 4.732189 30 H 8.378890 8.450828 7.054767 5.649720 5.010578 31 H 9.691811 8.505350 6.138302 7.303631 5.150187 32 H 6.077410 4.302647 1.952727 4.927352 2.996015 16 17 18 19 20 16 O 0.000000 17 O 4.790454 0.000000 18 O 5.733069 2.700422 0.000000 19 O 2.850170 3.002033 3.596922 0.000000 20 H 8.556569 6.838675 4.233487 6.471182 0.000000 21 H 3.606846 5.421984 5.177271 2.489651 6.436707 22 H 2.092365 3.944440 4.908724 3.383056 8.234995 23 H 2.090782 4.210044 4.266665 2.690865 6.878387 24 H 2.540834 2.570120 4.438372 2.047483 8.088362 25 H 4.051497 2.086551 2.893704 3.315342 6.829329 26 H 4.155788 3.315598 2.075360 2.803194 4.817319 27 H 4.898681 2.878930 2.600184 2.066108 5.157969 28 H 9.219036 9.616807 7.531272 7.793358 4.489239 29 H 8.019265 9.069382 7.366443 6.827303 5.272346 30 H 0.968872 5.623154 6.362337 3.687076 8.943929 31 H 4.796752 0.969727 3.635545 3.458967 7.802539 32 H 6.171510 3.603488 0.984814 3.948981 3.261497 21 22 23 24 25 21 H 0.000000 22 H 4.931540 0.000000 23 H 3.586622 1.780635 0.000000 24 H 4.273480 2.503512 3.052484 0.000000 25 H 5.461780 2.499120 2.922017 2.772692 0.000000 26 H 4.027994 3.429664 2.356785 3.761743 2.407768 27 H 3.436869 5.038016 4.250304 3.570262 3.922327 28 H 6.209037 9.763328 8.014715 9.768309 9.431479 29 H 4.882442 8.867860 7.114249 8.804780 8.893337 30 H 4.035275 2.383515 2.296729 3.462489 4.624890 31 H 5.946143 3.883518 4.531586 2.399702 2.338578 32 H 5.074021 5.537059 4.613207 5.133944 3.747687 26 27 28 29 30 26 H 0.000000 27 H 3.040233 0.000000 28 H 7.042630 7.186828 0.000000 29 H 6.578504 6.566160 1.748001 0.000000 30 H 4.596664 5.699413 9.335422 8.106516 0.000000 31 H 4.052914 3.680429 10.501855 9.878090 5.636800 32 H 2.310269 2.731057 6.653085 6.619283 6.746753 31 32 31 H 0.000000 32 H 4.558655 0.000000 Framework group C1[X(C10H13N5O4)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.971474 -1.806439 0.426631 2 6 0 0.633849 1.685736 -0.739429 3 6 0 -3.124718 1.376823 1.137004 4 6 0 2.452444 0.742971 -0.180552 5 6 0 3.760073 0.347824 0.172359 6 6 0 1.488565 -0.269545 -0.189917 7 6 0 -3.088082 0.422591 -0.053054 8 6 0 -2.944522 -1.067114 0.315652 9 6 0 -1.418613 -1.217625 0.382671 10 6 0 -0.983848 -0.297038 -0.786589 11 7 0 4.786034 1.225964 0.233575 12 7 0 3.995839 -0.945795 0.469237 13 7 0 1.692754 -1.565333 0.112296 14 7 0 1.900094 1.962396 -0.524599 15 7 0 0.313347 0.352829 -0.547270 16 8 0 -3.323704 2.686557 0.629129 17 8 0 -3.417124 -1.908420 -0.722133 18 8 0 -0.993247 -2.540280 0.286751 19 8 0 -1.962101 0.710777 -0.908987 20 1 0 3.211437 -2.836497 0.680837 21 1 0 -0.131003 2.393749 -1.023221 22 1 0 -3.948699 1.072871 1.805305 23 1 0 -2.185699 1.302489 1.706473 24 1 0 -3.990151 0.596024 -0.652025 25 1 0 -3.418708 -1.311635 1.277252 26 1 0 -1.079591 -0.742367 1.319789 27 1 0 -0.917329 -0.880084 -1.712985 28 1 0 5.714521 0.881279 0.423990 29 1 0 4.650191 2.181785 -0.057042 30 1 0 -3.250089 3.309295 1.367704 31 1 0 -4.372699 -1.767810 -0.808595 32 1 0 -0.008978 -2.507709 0.283113 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7337348 0.2444712 0.1968458 311 basis functions, 584 primitive gaussians, 311 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1519.7497694983 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -963.513362988 A.U. after 9 cycles Convg = 0.5186D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000327880 RMS 0.000055000 Step number 19 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.60D+00 RLast= 3.77D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00121 0.00222 0.00300 0.00505 0.00776 Eigenvalues --- 0.01350 0.01635 0.01753 0.02094 0.02131 Eigenvalues --- 0.02238 0.02301 0.02376 0.02454 0.02719 Eigenvalues --- 0.02755 0.03100 0.03361 0.04133 0.04216 Eigenvalues --- 0.04996 0.05215 0.05325 0.05358 0.05555 Eigenvalues --- 0.05809 0.05944 0.05986 0.06141 0.06449 Eigenvalues --- 0.07222 0.07662 0.08876 0.10016 0.11034 Eigenvalues --- 0.13703 0.14111 0.15535 0.15782 0.15984 Eigenvalues --- 0.16000 0.16005 0.16030 0.16337 0.16620 Eigenvalues --- 0.18306 0.19609 0.20428 0.22003 0.23359 Eigenvalues --- 0.23789 0.24234 0.24968 0.25013 0.25947 Eigenvalues --- 0.26198 0.27614 0.27895 0.28553 0.33883 Eigenvalues --- 0.34137 0.34220 0.34378 0.34542 0.34706 Eigenvalues --- 0.37224 0.38552 0.39082 0.40028 0.40581 Eigenvalues --- 0.41296 0.41532 0.43045 0.43298 0.44176 Eigenvalues --- 0.46877 0.49876 0.50499 0.51188 0.51281 Eigenvalues --- 0.51311 0.51607 0.53025 0.53529 0.54922 Eigenvalues --- 0.55560 0.61163 0.62809 0.64162 0.87523 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.354 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.65868 -0.46218 -0.11518 -0.11871 0.03549 DIIS coeff's: 0.01437 -0.00744 -0.01314 0.00873 -0.00063 Cosine: 0.775 > 0.500 Length: 1.208 GDIIS step was calculated using 10 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.00556568 RMS(Int)= 0.00003374 Iteration 2 RMS(Cart)= 0.00003097 RMS(Int)= 0.00002114 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002114 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52959 0.00004 0.00001 0.00008 0.00009 2.52968 R2 2.52974 0.00000 -0.00023 0.00010 -0.00013 2.52961 R3 2.05557 -0.00008 -0.00004 -0.00006 -0.00011 2.05546 R4 2.48272 -0.00003 -0.00018 -0.00001 -0.00019 2.48253 R5 2.61595 -0.00001 0.00044 0.00003 0.00047 2.61642 R6 2.04127 -0.00005 -0.00017 -0.00000 -0.00017 2.04110 R7 2.88339 -0.00003 0.00038 -0.00005 0.00033 2.88372 R8 2.68111 -0.00000 -0.00011 0.00003 -0.00008 2.68103 R9 2.08552 -0.00001 -0.00002 -0.00001 -0.00003 2.08549 R10 2.08005 0.00003 0.00007 0.00008 0.00015 2.08020 R11 2.66618 -0.00003 -0.00007 -0.00001 -0.00008 2.66609 R12 2.64179 -0.00008 -0.00024 -0.00005 -0.00029 2.64150 R13 2.61196 0.00008 0.00003 0.00015 0.00018 2.61215 R14 2.55461 0.00003 0.00019 0.00019 0.00038 2.55499 R15 2.54740 0.00000 -0.00012 0.00002 -0.00009 2.54731 R16 2.54384 0.00000 -0.00026 0.00006 -0.00021 2.54363 R17 2.60219 -0.00009 0.00014 -0.00005 0.00009 2.60228 R18 2.91274 -0.00000 -0.00096 0.00016 -0.00080 2.91194 R19 2.72770 0.00007 0.00025 0.00018 0.00043 2.72813 R20 2.07231 0.00002 -0.00016 0.00003 -0.00013 2.07218 R21 2.90031 0.00003 -0.00067 0.00004 -0.00063 2.89968 R22 2.67791 0.00008 0.00069 0.00018 0.00087 2.67878 R23 2.07811 0.00002 -0.00004 -0.00001 -0.00005 2.07806 R24 2.92979 -0.00017 0.00009 0.00001 0.00010 2.92989 R25 2.63178 0.00008 0.00017 0.00004 0.00020 2.63199 R26 2.08641 -0.00004 -0.00012 -0.00003 -0.00015 2.08626 R27 2.77881 -0.00005 -0.00055 -0.00003 -0.00058 2.77823 R28 2.66421 -0.00009 0.00074 -0.00032 0.00042 2.66463 R29 2.07231 0.00001 0.00006 -0.00001 0.00005 2.07237 R30 1.90587 -0.00004 0.00006 0.00004 0.00009 1.90596 R31 1.90526 -0.00004 0.00010 0.00002 0.00012 1.90538 R32 1.83090 0.00000 0.00004 0.00001 0.00006 1.83096 R33 1.83252 -0.00000 0.00006 -0.00003 0.00003 1.83255 R34 1.86103 0.00002 0.00008 -0.00000 0.00008 1.86111 A1 2.24292 0.00001 -0.00016 0.00001 -0.00015 2.24277 A2 2.01815 -0.00001 0.00012 -0.00005 0.00007 2.01822 A3 2.02211 -0.00000 0.00004 0.00005 0.00008 2.02219 A4 1.98582 -0.00005 -0.00007 -0.00001 -0.00008 1.98574 A5 2.19861 0.00003 0.00003 0.00018 0.00021 2.19882 A6 2.09861 0.00002 0.00003 -0.00016 -0.00013 2.09849 A7 1.87706 -0.00003 -0.00038 -0.00001 -0.00039 1.87667 A8 1.89440 -0.00000 -0.00004 -0.00024 -0.00027 1.89413 A9 1.91856 0.00002 0.00038 0.00030 0.00067 1.91923 A10 1.94583 0.00001 0.00019 -0.00003 0.00017 1.94600 A11 1.94678 0.00001 -0.00035 0.00017 -0.00017 1.94661 A12 1.88079 -0.00001 0.00021 -0.00019 0.00001 1.88080 A13 2.02400 0.00001 -0.00000 0.00003 0.00003 2.02403 A14 2.31819 0.00001 -0.00002 0.00006 0.00005 2.31823 A15 1.94098 -0.00002 0.00002 -0.00010 -0.00008 1.94089 A16 2.13269 0.00000 -0.00001 0.00005 0.00004 2.13274 A17 2.07825 -0.00004 0.00002 -0.00009 -0.00007 2.07818 A18 2.07221 0.00004 -0.00002 0.00003 0.00001 2.07222 A19 2.20321 0.00008 -0.00006 0.00013 0.00007 2.20328 A20 1.83675 0.00001 0.00011 0.00010 0.00022 1.83696 A21 2.24309 -0.00010 -0.00005 -0.00022 -0.00027 2.24282 A22 2.00435 0.00006 0.00077 0.00013 0.00090 2.00525 A23 1.93517 -0.00004 0.00007 -0.00038 -0.00032 1.93485 A24 1.88320 -0.00001 -0.00053 0.00002 -0.00050 1.88270 A25 1.83605 -0.00001 0.00008 -0.00012 -0.00002 1.83603 A26 1.93920 -0.00002 0.00027 0.00005 0.00031 1.93951 A27 1.86107 0.00002 -0.00075 0.00030 -0.00046 1.86062 A28 1.76994 -0.00007 0.00010 -0.00010 0.00002 1.76995 A29 1.94717 0.00000 -0.00026 -0.00001 -0.00027 1.94690 A30 1.96483 0.00004 0.00009 0.00020 0.00028 1.96511 A31 1.88108 0.00004 0.00001 -0.00008 -0.00007 1.88101 A32 1.94843 -0.00001 0.00074 -0.00026 0.00047 1.94890 A33 1.94396 -0.00002 -0.00060 0.00021 -0.00039 1.94357 A34 1.75956 0.00004 -0.00014 0.00009 -0.00005 1.75951 A35 1.97555 0.00005 -0.00008 0.00001 -0.00008 1.97548 A36 1.87563 -0.00001 0.00060 -0.00046 0.00013 1.87577 A37 2.01123 -0.00013 0.00007 -0.00022 -0.00016 2.01107 A38 1.87384 0.00005 -0.00092 0.00083 -0.00009 1.87374 A39 1.95356 0.00001 0.00043 -0.00020 0.00023 1.95379 A40 1.96823 -0.00015 0.00007 -0.00025 -0.00018 1.96805 A41 1.87063 0.00003 -0.00037 0.00030 -0.00006 1.87056 A42 1.91603 -0.00002 0.00004 -0.00013 -0.00010 1.91594 A43 1.88632 0.00007 0.00029 -0.00013 0.00016 1.88648 A44 1.89541 0.00004 0.00050 -0.00000 0.00050 1.89591 A45 1.92710 0.00003 -0.00056 0.00022 -0.00034 1.92676 A46 2.07743 -0.00001 -0.00084 -0.00066 -0.00166 2.07577 A47 2.09499 -0.00002 -0.00047 -0.00081 -0.00143 2.09356 A48 2.09725 -0.00001 -0.00064 -0.00076 -0.00156 2.09569 A49 2.06706 0.00002 -0.00002 0.00007 0.00005 2.06712 A50 1.95086 -0.00008 0.00021 -0.00015 0.00006 1.95092 A51 1.81324 0.00000 0.00011 0.00003 0.00014 1.81337 A52 1.84795 0.00005 -0.00017 -0.00002 -0.00019 1.84776 A53 2.22331 0.00028 -0.00016 0.00063 0.00046 2.22377 A54 2.20852 -0.00033 -0.00000 -0.00072 -0.00074 2.20778 A55 1.88579 0.00003 -0.00024 0.00023 -0.00000 1.88579 A56 1.88372 -0.00002 -0.00103 0.00019 -0.00084 1.88289 A57 1.84846 -0.00007 0.00083 -0.00026 0.00057 1.84903 A58 1.92524 -0.00003 -0.00043 -0.00009 -0.00050 1.92474 D1 0.00735 -0.00002 -0.00007 -0.00022 -0.00029 0.00706 D2 -3.13453 0.00003 0.00012 0.00011 0.00023 -3.13430 D3 0.00186 0.00003 0.00027 0.00035 0.00062 0.00248 D4 -3.13945 -0.00002 0.00008 0.00003 0.00010 -3.13935 D5 0.00807 0.00000 0.00045 -0.00027 0.00017 0.00825 D6 3.13119 0.00002 -0.00002 0.00065 0.00063 3.13182 D7 -0.00991 0.00001 -0.00080 0.00085 0.00005 -0.00985 D8 -3.06687 0.00004 0.00346 0.00226 0.00572 -3.06116 D9 -3.13419 -0.00001 -0.00036 -0.00002 -0.00038 -3.13457 D10 0.09203 0.00002 0.00390 0.00139 0.00528 0.09731 D11 -3.09327 -0.00000 -0.00146 0.00125 -0.00021 -3.09348 D12 1.11191 0.00000 -0.00216 0.00159 -0.00057 1.11134 D13 -0.92017 0.00001 -0.00098 0.00142 0.00044 -0.91972 D14 -0.98581 -0.00001 -0.00147 0.00108 -0.00039 -0.98620 D15 -3.06382 -0.00000 -0.00216 0.00142 -0.00075 -3.06458 D16 1.18729 0.00000 -0.00099 0.00125 0.00026 1.18755 D17 1.06728 -0.00000 -0.00103 0.00087 -0.00015 1.06713 D18 -1.01073 -0.00000 -0.00172 0.00121 -0.00052 -1.01124 D19 -3.04280 0.00000 -0.00055 0.00105 0.00050 -3.04230 D20 -3.03374 -0.00003 -0.00617 -0.00412 -0.01030 -3.04404 D21 1.17469 -0.00002 -0.00600 -0.00381 -0.00981 1.16487 D22 -0.92881 -0.00002 -0.00616 -0.00367 -0.00983 -0.93863 D23 -3.13079 0.00003 0.00138 0.00185 0.00323 -3.12756 D24 0.00152 0.00001 0.00106 0.00046 0.00152 0.00304 D25 0.00373 0.00001 0.00087 0.00145 0.00232 0.00604 D26 3.13603 -0.00001 0.00055 0.00005 0.00061 3.13664 D27 0.00862 0.00000 -0.00091 -0.00032 -0.00124 0.00739 D28 3.13347 0.00001 -0.00095 0.00060 -0.00034 3.13313 D29 -3.12740 0.00002 -0.00051 -0.00000 -0.00052 -3.12792 D30 -0.00255 0.00003 -0.00055 0.00092 0.00037 -0.00218 D31 -3.13799 0.00001 0.00056 -0.00002 0.00054 -3.13745 D32 -0.00322 -0.00002 0.00008 -0.00042 -0.00034 -0.00356 D33 -3.06313 0.00013 0.00616 0.00723 0.01337 -3.04975 D34 -0.09710 -0.00011 -0.00736 -0.00717 -0.01451 -0.11161 D35 0.08772 0.00016 0.00647 0.00862 0.01508 0.10280 D36 3.05375 -0.00009 -0.00705 -0.00578 -0.01281 3.04094 D37 -0.00863 -0.00000 -0.00064 -0.00022 -0.00086 -0.00949 D38 3.12400 -0.00002 -0.00094 -0.00157 -0.00251 3.12149 D39 -0.01006 -0.00002 0.00026 -0.00006 0.00020 -0.00986 D40 -3.13100 -0.00003 0.00030 -0.00121 -0.00090 -3.13191 D41 0.00700 -0.00002 0.00077 -0.00102 -0.00025 0.00675 D42 3.06491 -0.00001 -0.00344 -0.00232 -0.00577 3.05914 D43 3.13133 -0.00002 0.00073 -0.00006 0.00067 3.13200 D44 -0.09395 0.00000 -0.00348 -0.00136 -0.00484 -0.09879 D45 -1.53486 0.00003 -0.00001 0.00108 0.00107 -1.53378 D46 2.74993 0.00002 0.00003 0.00123 0.00126 2.75119 D47 0.54950 0.00001 0.00097 0.00080 0.00177 0.55127 D48 0.59771 0.00001 0.00061 0.00060 0.00121 0.59892 D49 -1.40069 0.00000 0.00065 0.00075 0.00140 -1.39929 D50 2.68206 -0.00001 0.00158 0.00033 0.00191 2.68397 D51 2.60502 0.00002 -0.00009 0.00091 0.00082 2.60584 D52 0.60662 0.00001 -0.00006 0.00106 0.00100 0.60762 D53 -1.59381 -0.00001 0.00088 0.00063 0.00151 -1.59229 D54 1.88680 0.00002 0.00122 -0.00151 -0.00029 1.88651 D55 -0.28992 -0.00003 0.00018 -0.00137 -0.00119 -0.29111 D56 -2.35070 -0.00001 0.00019 -0.00151 -0.00133 -2.35203 D57 -0.65205 -0.00004 -0.00100 0.00030 -0.00071 -0.65276 D58 -2.81005 0.00007 -0.00095 0.00051 -0.00045 -2.81050 D59 1.30704 0.00003 -0.00188 0.00110 -0.00078 1.30626 D60 1.39502 -0.00005 -0.00124 0.00021 -0.00103 1.39399 D61 -0.76298 0.00006 -0.00119 0.00042 -0.00077 -0.76375 D62 -2.92907 0.00002 -0.00211 0.00101 -0.00111 -2.93018 D63 -2.74806 -0.00005 -0.00151 0.00025 -0.00126 -2.74932 D64 1.37713 0.00006 -0.00146 0.00046 -0.00100 1.37612 D65 -0.78896 0.00002 -0.00238 0.00105 -0.00134 -0.79031 D66 -1.14386 -0.00007 -0.01140 -0.00564 -0.01704 -1.16090 D67 -3.07234 -0.00001 -0.01140 -0.00548 -0.01689 -3.08923 D68 1.06799 -0.00002 -0.01195 -0.00523 -0.01718 1.05081 D69 2.58338 0.00007 0.00111 -0.00116 -0.00005 2.58333 D70 0.50960 0.00004 0.00094 -0.00105 -0.00010 0.50950 D71 -1.58384 -0.00000 0.00181 -0.00142 0.00040 -1.58344 D72 -1.56657 0.00008 0.00095 -0.00120 -0.00026 -1.56683 D73 2.64284 0.00006 0.00078 -0.00110 -0.00031 2.64253 D74 0.54939 0.00002 0.00165 -0.00146 0.00019 0.54958 D75 0.62291 0.00004 0.00082 -0.00096 -0.00014 0.62277 D76 -1.45086 0.00002 0.00066 -0.00085 -0.00020 -1.45106 D77 2.73888 -0.00002 0.00153 -0.00122 0.00031 2.73918 D78 3.08015 0.00000 -0.00389 -0.00001 -0.00391 3.07624 D79 1.06753 0.00001 -0.00370 0.00002 -0.00367 1.06385 D80 -1.08014 0.00003 -0.00285 -0.00077 -0.00362 -1.08375 D81 -2.33384 -0.00006 0.00117 -0.00001 0.00116 -2.33268 D82 0.90911 -0.00006 0.00628 0.00162 0.00789 0.91700 D83 -0.26923 -0.00006 0.00095 0.00013 0.00108 -0.26815 D84 2.97372 -0.00006 0.00606 0.00176 0.00781 2.98153 D85 1.82170 0.00003 0.00073 0.00032 0.00105 1.82275 D86 -1.21853 0.00003 0.00584 0.00194 0.00778 -1.21075 D87 -0.14165 -0.00001 -0.00072 0.00155 0.00083 -0.14082 D88 -2.26761 0.00011 -0.00076 0.00174 0.00098 -2.26662 D89 1.94471 0.00000 -0.00122 0.00170 0.00048 1.94519 Item Value Threshold Converged? Maximum Force 0.000328 0.002500 YES RMS Force 0.000055 0.001667 YES Maximum Displacement 0.020741 0.010000 NO RMS Displacement 0.005565 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.361178 0.000000 3 C 6.920364 4.210631 0.000000 4 C 2.671557 2.123420 5.769606 0.000000 5 C 2.308151 3.520659 7.033657 1.410836 0.000000 6 C 2.222779 2.203631 5.077662 1.397823 2.381479 7 C 6.477130 3.989672 1.525997 5.553326 6.855109 8 C 5.966164 4.635949 2.585087 5.715842 6.856458 9 C 4.433320 3.728160 3.195103 4.377703 5.417045 10 C 4.402711 2.559643 3.329179 3.640390 4.881816 11 N 3.539327 4.289558 7.969073 2.418929 1.352040 12 N 1.338648 4.437206 7.526563 2.378154 1.347976 13 N 1.338610 3.523608 5.741428 2.447494 2.817252 14 N 4.031984 1.313699 5.326275 1.382289 2.559785 15 N 3.560291 1.384550 3.961882 2.205189 3.521096 16 O 7.741819 4.303476 1.418739 6.151148 7.478810 17 O 6.490791 5.414976 3.786960 6.462573 7.575659 18 O 4.035966 4.643171 4.539638 4.782979 5.564055 19 O 5.697779 2.778681 2.445750 4.475087 5.835528 20 H 1.087704 5.395511 7.629960 3.758958 3.270994 21 H 5.419247 1.080103 3.824069 3.179582 4.555858 22 H 7.628912 5.275742 1.103596 6.714746 7.919991 23 H 6.165374 3.750315 1.100794 5.043999 6.222175 24 H 7.444531 4.751335 2.134962 6.462660 7.799519 25 H 6.472071 5.429184 2.709655 6.392962 7.456228 26 H 4.291549 3.614643 2.949883 4.119762 5.098648 27 H 4.528098 3.153328 4.252910 4.038716 5.185880 28 H 3.839564 5.273196 8.890451 3.319684 2.040757 29 H 4.353387 4.103766 7.914406 2.629251 2.050831 30 H 8.123329 4.713006 1.950212 6.454687 7.718376 31 H 7.447327 6.090050 3.908012 7.304013 8.463920 32 H 3.066350 4.363317 5.052851 4.103749 4.730340 6 7 8 9 10 6 C 0.000000 7 C 4.632134 0.000000 8 C 4.533968 1.540934 0.000000 9 C 3.113038 2.380040 1.534445 0.000000 10 C 2.542833 2.341701 2.377172 1.550432 0.000000 11 N 3.645468 7.923013 8.066446 6.672650 6.053578 12 N 2.679040 7.236931 6.946403 5.425528 5.175285 13 N 1.346031 5.182115 4.670555 3.145468 3.094115 14 N 2.293994 5.242846 5.776090 4.685855 3.672715 15 N 1.377070 3.437333 3.656465 2.515754 1.470175 16 O 5.708697 2.375992 3.785662 4.350456 4.046449 17 O 5.198675 2.447149 1.417550 2.385781 2.918379 18 O 3.398216 3.644081 2.444846 1.392787 2.486834 19 O 3.659011 1.443666 2.371694 2.383961 1.410062 20 H 3.211677 7.133455 6.419037 4.917931 5.117474 21 H 3.226505 3.682215 4.655155 4.082227 2.833184 22 H 5.948648 2.148662 2.794861 3.697250 4.169351 23 H 4.427900 2.165060 2.851848 2.948669 3.196907 24 H 5.566594 1.096548 2.189723 3.312219 3.139183 25 H 5.230159 2.210362 1.099663 2.193078 3.349405 26 H 3.020978 2.696491 2.142581 1.104002 2.154988 27 H 2.908913 3.027301 2.873505 2.181052 1.096648 28 H 4.421634 8.831050 8.879617 7.438898 6.906238 29 H 4.002094 7.939109 8.271766 6.972612 6.197130 30 H 6.148898 3.221810 4.511959 4.984257 4.776754 31 H 6.084618 2.656297 1.947824 3.232468 3.700164 32 H 2.734303 4.263405 3.270058 1.913971 2.641127 11 12 13 14 15 11 N 0.000000 12 N 2.323169 0.000000 13 N 4.168315 2.411415 0.000000 14 N 3.073639 3.719860 3.590586 0.000000 15 N 4.623767 4.034823 2.452769 2.260376 0.000000 16 O 8.254605 8.178653 6.599261 5.399678 4.477161 17 O 8.832852 7.568596 5.187862 6.579176 4.364771 18 O 6.899179 5.242174 2.864135 5.413457 3.281957 19 O 6.864576 6.336270 4.425258 4.078780 2.331721 20 H 4.379998 2.057908 2.060406 5.118749 4.480743 21 H 5.207904 5.514525 4.504240 2.135370 2.142345 22 H 8.882736 8.313650 6.459111 6.360037 4.920102 23 H 7.133094 6.702653 5.086591 4.703919 3.495774 24 H 8.844995 8.212128 6.128714 6.048656 4.311233 25 H 8.656842 7.474323 5.253379 6.502744 4.475222 26 H 6.287404 5.158792 3.141104 4.428614 2.573548 27 H 6.380244 5.370577 3.252758 4.173616 2.096191 28 H 1.008589 2.508051 4.716810 4.076049 5.512403 29 H 1.008282 3.237625 4.775795 2.798131 4.731858 30 H 8.394236 8.466494 7.065286 5.659882 5.015665 31 H 9.696148 8.506683 6.138703 7.310367 5.155390 32 H 6.077769 4.303531 1.953712 4.926948 2.995168 16 17 18 19 20 16 O 0.000000 17 O 4.790198 0.000000 18 O 5.732493 2.700528 0.000000 19 O 2.849357 3.001016 3.597059 0.000000 20 H 8.562138 6.837519 4.235167 6.471410 0.000000 21 H 3.601268 5.421410 5.176747 2.489970 6.436564 22 H 2.092435 3.945945 4.908727 3.383077 8.243873 23 H 2.090686 4.211619 4.267236 2.691677 6.888291 24 H 2.539856 2.570229 4.438349 2.047291 8.089851 25 H 4.052501 2.086662 2.893326 3.315684 6.836575 26 H 4.154877 3.315826 2.075549 2.803311 4.826853 27 H 4.897794 2.877500 2.600079 2.066082 5.151367 28 H 9.226694 9.615160 7.531977 7.793527 4.488540 29 H 8.025948 9.068207 7.367022 6.827984 5.271613 30 H 0.968902 5.622944 6.364870 3.690013 8.958014 31 H 4.804128 0.969741 3.632279 3.467753 7.800632 32 H 6.171246 3.602490 0.984855 3.948381 3.262968 21 22 23 24 25 21 H 0.000000 22 H 4.926301 0.000000 23 H 3.580313 1.780694 0.000000 24 H 4.272572 2.503077 3.052668 0.000000 25 H 5.459863 2.500842 2.924719 2.772127 0.000000 26 H 4.024552 3.428838 2.356735 3.760938 2.408392 27 H 3.439768 5.037978 4.250699 3.570650 3.921930 28 H 6.208403 9.773794 8.026135 9.770092 9.439330 29 H 4.882393 8.876333 7.123596 8.806684 8.899855 30 H 4.036012 2.380029 2.299834 3.459904 4.625489 31 H 5.955270 3.886308 4.535872 2.410165 2.331948 32 H 5.073045 5.538013 4.614797 5.133477 3.748581 26 27 28 29 30 26 H 0.000000 27 H 3.040171 0.000000 28 H 7.051315 7.179712 0.000000 29 H 6.585308 6.560915 1.747313 0.000000 30 H 4.599727 5.702614 9.354901 8.124672 0.000000 31 H 4.052112 3.686771 10.504607 9.883190 5.641447 32 H 2.312323 2.728642 6.653164 6.619164 6.751085 31 32 31 H 0.000000 32 H 4.555775 0.000000 Framework group C1[X(C10H13N5O4)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.974027 -1.806597 0.421746 2 6 0 0.633041 1.687740 -0.731192 3 6 0 -3.129474 1.376562 1.133227 4 6 0 2.453230 0.743945 -0.178855 5 6 0 3.761683 0.348387 0.170347 6 6 0 1.489383 -0.268400 -0.186964 7 6 0 -3.089316 0.420765 -0.055682 8 6 0 -2.945292 -1.068275 0.313764 9 6 0 -1.419769 -1.217039 0.385680 10 6 0 -0.982404 -0.297054 -0.783158 11 7 0 4.787244 1.227159 0.233575 12 7 0 3.998420 -0.945865 0.463442 13 7 0 1.694420 -1.564704 0.111956 14 7 0 1.899768 1.963985 -0.519303 15 7 0 0.313041 0.354278 -0.540253 16 8 0 -3.328232 2.685273 0.622746 17 8 0 -3.413649 -1.910347 -0.725950 18 8 0 -0.992728 -2.539429 0.292012 19 8 0 -1.961661 0.709597 -0.909581 20 1 0 3.214749 -2.837143 0.673000 21 1 0 -0.132543 2.395940 -1.012182 22 1 0 -3.954981 1.072721 1.799668 23 1 0 -2.191909 1.304183 1.705487 24 1 0 -3.989972 0.593481 -0.656853 25 1 0 -3.422774 -1.313517 1.273517 26 1 0 -1.084068 -0.740514 1.323256 27 1 0 -0.912801 -0.880929 -1.708837 28 1 0 5.717528 0.879536 0.409599 29 1 0 4.652259 2.180704 -0.065024 30 1 0 -3.266197 3.308473 1.362032 31 1 0 -4.371595 -1.781690 -0.804592 32 1 0 -0.008444 -2.506167 0.287717 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7343119 0.2443485 0.1966996 311 basis functions, 584 primitive gaussians, 311 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1519.6564774478 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -963.513369313 A.U. after 9 cycles Convg = 0.9107D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000334838 RMS 0.000062625 Step number 20 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.26D+00 RLast= 4.88D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00120 0.00186 0.00287 0.00457 0.00741 Eigenvalues --- 0.01345 0.01642 0.01735 0.02050 0.02129 Eigenvalues --- 0.02238 0.02302 0.02361 0.02412 0.02728 Eigenvalues --- 0.02874 0.03103 0.03374 0.04152 0.04235 Eigenvalues --- 0.04997 0.05173 0.05325 0.05368 0.05528 Eigenvalues --- 0.05831 0.05951 0.06036 0.06125 0.06585 Eigenvalues --- 0.07234 0.07884 0.08851 0.10019 0.11034 Eigenvalues --- 0.13714 0.14105 0.15588 0.15860 0.15985 Eigenvalues --- 0.16000 0.16008 0.16034 0.16522 0.16649 Eigenvalues --- 0.18505 0.19628 0.20358 0.22032 0.23403 Eigenvalues --- 0.23797 0.24171 0.24956 0.25014 0.26137 Eigenvalues --- 0.26206 0.27667 0.28518 0.28898 0.33881 Eigenvalues --- 0.34116 0.34267 0.34375 0.34544 0.34711 Eigenvalues --- 0.37713 0.38508 0.39117 0.40092 0.40328 Eigenvalues --- 0.41466 0.41901 0.43064 0.43338 0.44267 Eigenvalues --- 0.46910 0.49881 0.50462 0.51232 0.51288 Eigenvalues --- 0.51367 0.51519 0.53044 0.53543 0.55217 Eigenvalues --- 0.56120 0.61163 0.62539 0.64259 0.83957 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.404 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.49145 -0.24953 -0.51847 0.17040 0.13753 DIIS coeff's: -0.00602 -0.03459 0.00924 Cosine: 0.666 > 0.500 Length: 1.703 GDIIS step was calculated using 8 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.00244880 RMS(Int)= 0.00003109 Iteration 2 RMS(Cart)= 0.00002129 RMS(Int)= 0.00002401 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002401 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52968 0.00004 0.00005 -0.00002 0.00003 2.52971 R2 2.52961 0.00006 -0.00007 0.00005 -0.00002 2.52959 R3 2.05546 -0.00005 -0.00015 0.00002 -0.00013 2.05534 R4 2.48253 0.00004 -0.00016 0.00002 -0.00014 2.48240 R5 2.61642 -0.00013 0.00022 -0.00009 0.00013 2.61655 R6 2.04110 0.00002 -0.00017 0.00010 -0.00007 2.04103 R7 2.88372 -0.00010 0.00009 -0.00004 0.00005 2.88377 R8 2.68103 0.00003 -0.00008 0.00004 -0.00004 2.68099 R9 2.08549 0.00001 -0.00002 0.00004 0.00002 2.08551 R10 2.08020 0.00000 0.00012 -0.00007 0.00006 2.08026 R11 2.66609 -0.00002 -0.00006 -0.00005 -0.00010 2.66599 R12 2.64150 0.00002 -0.00021 0.00008 -0.00013 2.64137 R13 2.61215 0.00004 0.00013 0.00006 0.00018 2.61233 R14 2.55499 0.00009 0.00015 0.00031 0.00046 2.55544 R15 2.54731 0.00002 -0.00003 -0.00005 -0.00008 2.54722 R16 2.54363 0.00006 -0.00006 0.00001 -0.00004 2.54359 R17 2.60228 -0.00016 0.00005 -0.00005 0.00001 2.60229 R18 2.91194 0.00013 -0.00056 0.00036 -0.00020 2.91175 R19 2.72813 0.00001 0.00032 -0.00001 0.00032 2.72845 R20 2.07218 0.00003 0.00001 -0.00011 -0.00010 2.07208 R21 2.89968 0.00017 -0.00006 0.00014 0.00008 2.89976 R22 2.67878 -0.00014 0.00047 -0.00019 0.00028 2.67906 R23 2.07806 -0.00000 0.00001 -0.00007 -0.00006 2.07800 R24 2.92989 -0.00017 -0.00015 -0.00000 -0.00016 2.92974 R25 2.63199 0.00003 0.00013 0.00008 0.00020 2.63219 R26 2.08626 0.00001 -0.00019 0.00005 -0.00014 2.08612 R27 2.77823 0.00003 -0.00012 0.00014 0.00003 2.77825 R28 2.66463 -0.00017 0.00016 -0.00022 -0.00006 2.66457 R29 2.07237 -0.00001 0.00005 -0.00003 0.00001 2.07238 R30 1.90596 -0.00001 0.00001 0.00009 0.00010 1.90606 R31 1.90538 -0.00003 0.00003 0.00009 0.00011 1.90549 R32 1.83096 -0.00001 0.00002 0.00000 0.00002 1.83098 R33 1.83255 -0.00002 0.00007 -0.00009 -0.00002 1.83252 R34 1.86111 -0.00004 0.00015 -0.00009 0.00005 1.86116 A1 2.24277 0.00003 -0.00007 0.00009 0.00002 2.24279 A2 2.01822 -0.00002 0.00004 -0.00008 -0.00003 2.01819 A3 2.02219 -0.00001 0.00003 -0.00001 0.00001 2.02221 A4 1.98574 -0.00002 -0.00003 0.00004 0.00000 1.98574 A5 2.19882 0.00001 0.00008 0.00002 0.00010 2.19892 A6 2.09849 0.00001 -0.00005 -0.00007 -0.00012 2.09837 A7 1.87667 0.00001 -0.00045 0.00015 -0.00030 1.87637 A8 1.89413 0.00002 -0.00011 0.00025 0.00014 1.89427 A9 1.91923 -0.00003 0.00047 -0.00024 0.00024 1.91947 A10 1.94600 -0.00001 0.00011 0.00010 0.00021 1.94620 A11 1.94661 0.00001 -0.00003 -0.00020 -0.00022 1.94638 A12 1.88080 -0.00001 0.00001 -0.00005 -0.00004 1.88076 A13 2.02403 -0.00001 0.00008 0.00002 0.00010 2.02413 A14 2.31823 0.00004 -0.00006 0.00005 -0.00001 2.31822 A15 1.94089 -0.00003 -0.00002 -0.00007 -0.00008 1.94081 A16 2.13274 0.00001 -0.00000 0.00006 0.00006 2.13279 A17 2.07818 -0.00003 -0.00008 -0.00001 -0.00010 2.07809 A18 2.07222 0.00002 0.00008 -0.00005 0.00003 2.07225 A19 2.20328 0.00009 0.00001 0.00002 0.00003 2.20332 A20 1.83696 -0.00001 0.00008 0.00003 0.00011 1.83707 A21 2.24282 -0.00008 -0.00009 -0.00006 -0.00015 2.24267 A22 2.00525 0.00001 0.00060 0.00001 0.00061 2.00586 A23 1.93485 0.00000 -0.00009 0.00010 0.00001 1.93486 A24 1.88270 0.00002 -0.00054 0.00032 -0.00022 1.88248 A25 1.83603 -0.00006 -0.00032 -0.00003 -0.00034 1.83569 A26 1.93951 -0.00002 0.00043 -0.00028 0.00015 1.93966 A27 1.86062 0.00005 -0.00012 -0.00015 -0.00027 1.86035 A28 1.76995 -0.00009 -0.00006 -0.00001 -0.00007 1.76989 A29 1.94690 -0.00003 -0.00030 -0.00006 -0.00036 1.94653 A30 1.96511 0.00005 0.00016 0.00008 0.00024 1.96534 A31 1.88101 0.00006 0.00027 -0.00009 0.00017 1.88118 A32 1.94890 -0.00000 0.00030 -0.00018 0.00012 1.94902 A33 1.94357 -0.00000 -0.00032 0.00023 -0.00009 1.94348 A34 1.75951 0.00001 -0.00003 0.00012 0.00009 1.75960 A35 1.97548 0.00008 0.00024 -0.00015 0.00008 1.97556 A36 1.87577 -0.00001 0.00014 -0.00008 0.00006 1.87583 A37 2.01107 -0.00012 -0.00054 -0.00003 -0.00056 2.01051 A38 1.87374 0.00006 0.00022 0.00010 0.00032 1.87406 A39 1.95379 -0.00001 0.00000 0.00004 0.00005 1.95384 A40 1.96805 -0.00013 -0.00018 0.00010 -0.00008 1.96797 A41 1.87056 0.00005 0.00006 0.00022 0.00028 1.87084 A42 1.91594 -0.00003 -0.00031 -0.00016 -0.00048 1.91546 A43 1.88648 0.00005 0.00006 0.00029 0.00036 1.88684 A44 1.89591 0.00001 0.00034 -0.00047 -0.00012 1.89578 A45 1.92676 0.00005 0.00003 0.00005 0.00007 1.92683 A46 2.07577 0.00001 -0.00089 -0.00073 -0.00181 2.07396 A47 2.09356 -0.00003 -0.00076 -0.00093 -0.00187 2.09169 A48 2.09569 -0.00002 -0.00083 -0.00093 -0.00195 2.09374 A49 2.06712 0.00003 0.00004 -0.00001 0.00003 2.06715 A50 1.95092 -0.00012 0.00002 -0.00011 -0.00009 1.95083 A51 1.81337 -0.00003 0.00005 -0.00001 0.00004 1.81341 A52 1.84776 0.00009 -0.00008 0.00000 -0.00008 1.84768 A53 2.22377 0.00025 0.00040 0.00012 0.00052 2.22429 A54 2.20778 -0.00033 -0.00058 -0.00019 -0.00077 2.20700 A55 1.88579 0.00002 0.00004 -0.00004 0.00000 1.88579 A56 1.88289 0.00010 -0.00052 0.00027 -0.00025 1.88264 A57 1.84903 -0.00010 0.00014 -0.00036 -0.00021 1.84882 A58 1.92474 0.00006 -0.00021 0.00006 -0.00014 1.92460 D1 0.00706 -0.00000 -0.00031 0.00030 -0.00001 0.00706 D2 -3.13430 0.00002 -0.00006 0.00019 0.00013 -3.13416 D3 0.00248 0.00002 0.00058 0.00009 0.00067 0.00315 D4 -3.13935 0.00000 0.00033 0.00020 0.00053 -3.13882 D5 0.00825 0.00002 0.00023 0.00021 0.00044 0.00869 D6 3.13182 0.00000 0.00021 -0.00046 -0.00025 3.13157 D7 -0.00985 -0.00002 -0.00043 -0.00068 -0.00111 -0.01096 D8 -3.06116 -0.00002 0.00259 0.00015 0.00275 -3.05841 D9 -3.13457 -0.00001 -0.00041 -0.00005 -0.00047 -3.13504 D10 0.09731 -0.00001 0.00261 0.00078 0.00340 0.10071 D11 -3.09348 -0.00002 0.00019 -0.00199 -0.00179 -3.09527 D12 1.11134 0.00004 0.00025 -0.00202 -0.00178 1.10956 D13 -0.91972 -0.00003 0.00076 -0.00209 -0.00133 -0.92106 D14 -0.98620 -0.00002 0.00000 -0.00164 -0.00164 -0.98784 D15 -3.06458 0.00005 0.00006 -0.00168 -0.00162 -3.06620 D16 1.18755 -0.00002 0.00057 -0.00175 -0.00118 1.18637 D17 1.06713 -0.00003 0.00022 -0.00170 -0.00147 1.06566 D18 -1.01124 0.00004 0.00028 -0.00173 -0.00146 -1.01270 D19 -3.04230 -0.00003 0.00079 -0.00180 -0.00101 -3.04332 D20 -3.04404 0.00002 -0.00504 -0.00212 -0.00716 -3.05120 D21 1.16487 -0.00001 -0.00469 -0.00258 -0.00726 1.15761 D22 -0.93863 -0.00001 -0.00476 -0.00244 -0.00719 -0.94583 D23 -3.12756 0.00000 0.00167 0.00068 0.00235 -3.12521 D24 0.00304 -0.00001 0.00109 0.00011 0.00120 0.00424 D25 0.00604 0.00001 0.00125 0.00139 0.00264 0.00868 D26 3.13664 -0.00000 0.00067 0.00082 0.00149 3.13813 D27 0.00739 0.00003 -0.00084 0.00032 -0.00052 0.00687 D28 3.13313 -0.00001 -0.00064 -0.00019 -0.00083 3.13230 D29 -3.12792 0.00003 -0.00051 -0.00024 -0.00075 -3.12867 D30 -0.00218 -0.00001 -0.00031 -0.00075 -0.00106 -0.00324 D31 -3.13745 -0.00001 0.00046 -0.00034 0.00012 -3.13733 D32 -0.00356 -0.00000 0.00005 0.00035 0.00040 -0.00316 D33 -3.04975 0.00013 0.00779 0.00709 0.01486 -3.03490 D34 -0.11161 -0.00011 -0.00707 -0.00733 -0.01439 -0.12600 D35 0.10280 0.00014 0.00837 0.00765 0.01600 0.11880 D36 3.04094 -0.00010 -0.00649 -0.00677 -0.01324 3.02770 D37 -0.00949 -0.00001 -0.00059 -0.00039 -0.00098 -0.01047 D38 3.12149 -0.00002 -0.00116 -0.00093 -0.00209 3.11940 D39 -0.00986 -0.00004 0.00005 -0.00041 -0.00036 -0.01022 D40 -3.13191 0.00001 -0.00020 0.00022 0.00002 -3.13189 D41 0.00675 0.00002 0.00042 0.00082 0.00125 0.00800 D42 3.05914 0.00006 -0.00250 0.00002 -0.00248 3.05666 D43 3.13200 -0.00002 0.00063 0.00030 0.00093 3.13293 D44 -0.09879 0.00002 -0.00230 -0.00050 -0.00280 -0.10159 D45 -1.53378 0.00002 0.00147 -0.00019 0.00128 -1.53250 D46 2.75119 0.00001 0.00132 -0.00005 0.00127 2.75245 D47 0.55127 -0.00001 0.00186 -0.00037 0.00149 0.55276 D48 0.59892 -0.00001 0.00151 -0.00008 0.00142 0.60035 D49 -1.39929 -0.00002 0.00136 0.00005 0.00141 -1.39789 D50 2.68397 -0.00004 0.00190 -0.00026 0.00163 2.68561 D51 2.60584 0.00000 0.00140 -0.00041 0.00099 2.60683 D52 0.60762 -0.00001 0.00125 -0.00027 0.00098 0.60860 D53 -1.59229 -0.00003 0.00179 -0.00059 0.00120 -1.59109 D54 1.88651 -0.00005 -0.00163 -0.00042 -0.00205 1.88446 D55 -0.29111 -0.00003 -0.00211 -0.00047 -0.00258 -0.29369 D56 -2.35203 0.00000 -0.00239 -0.00007 -0.00246 -2.35449 D57 -0.65276 -0.00002 -0.00050 0.00053 0.00003 -0.65272 D58 -2.81050 0.00008 0.00004 0.00056 0.00061 -2.80989 D59 1.30626 0.00004 -0.00022 0.00067 0.00044 1.30670 D60 1.39399 -0.00006 -0.00076 0.00042 -0.00034 1.39365 D61 -0.76375 0.00003 -0.00022 0.00046 0.00024 -0.76351 D62 -2.93018 -0.00000 -0.00049 0.00056 0.00007 -2.93011 D63 -2.74932 -0.00003 -0.00079 0.00053 -0.00026 -2.74958 D64 1.37612 0.00007 -0.00025 0.00056 0.00032 1.37644 D65 -0.79031 0.00003 -0.00051 0.00067 0.00015 -0.79015 D66 -1.16090 -0.00003 -0.00774 -0.00351 -0.01125 -1.17215 D67 -3.08923 0.00005 -0.00767 -0.00341 -0.01108 -3.10031 D68 1.05081 0.00002 -0.00802 -0.00328 -0.01129 1.03952 D69 2.58333 0.00006 -0.00084 -0.00020 -0.00104 2.58229 D70 0.50950 0.00004 -0.00085 -0.00075 -0.00161 0.50790 D71 -1.58344 -0.00004 -0.00074 -0.00085 -0.00159 -1.58503 D72 -1.56683 0.00010 -0.00085 -0.00032 -0.00116 -1.56799 D73 2.64253 0.00008 -0.00086 -0.00087 -0.00173 2.64079 D74 0.54958 -0.00000 -0.00075 -0.00097 -0.00172 0.54786 D75 0.62277 0.00004 -0.00106 -0.00020 -0.00125 0.62152 D76 -1.45106 0.00002 -0.00107 -0.00076 -0.00182 -1.45288 D77 2.73918 -0.00006 -0.00096 -0.00085 -0.00181 2.73738 D78 3.07624 -0.00001 -0.00123 0.00089 -0.00034 3.07590 D79 1.06385 0.00000 -0.00099 0.00086 -0.00013 1.06372 D80 -1.08375 0.00003 -0.00087 0.00071 -0.00016 -1.08391 D81 -2.33268 -0.00008 -0.00068 -0.00120 -0.00188 -2.33456 D82 0.91700 -0.00011 0.00291 -0.00022 0.00269 0.91969 D83 -0.26815 -0.00007 -0.00068 -0.00068 -0.00136 -0.26951 D84 2.98153 -0.00010 0.00291 0.00030 0.00321 2.98475 D85 1.82275 0.00003 -0.00041 -0.00072 -0.00113 1.82161 D86 -1.21075 -0.00000 0.00318 0.00026 0.00344 -1.20732 D87 -0.14082 -0.00001 0.00184 0.00079 0.00263 -0.13819 D88 -2.26662 0.00009 0.00198 0.00038 0.00236 -2.26426 D89 1.94519 0.00002 0.00151 0.00075 0.00226 1.94745 Item Value Threshold Converged? Maximum Force 0.000335 0.002500 YES RMS Force 0.000063 0.001667 YES Maximum Displacement 0.012237 0.010000 NO RMS Displacement 0.002451 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.361097 0.000000 3 C 6.919523 4.209096 0.000000 4 C 2.671420 2.123474 5.768462 0.000000 5 C 2.308150 3.520645 7.032697 1.410780 0.000000 6 C 2.222683 2.203624 5.076073 1.397754 2.381447 7 C 6.476906 3.989957 1.526024 5.553508 6.855276 8 C 5.966273 4.636518 2.585527 5.716293 6.856889 9 C 4.433418 3.728878 3.194657 4.378213 5.417482 10 C 4.401779 2.560044 3.328104 3.640147 4.881400 11 N 3.539548 4.289712 7.967725 2.419126 1.352281 12 N 1.338663 4.437122 7.525894 2.378002 1.347933 13 N 1.338600 3.523565 5.739966 2.447433 2.817298 14 N 4.031935 1.313627 5.325294 1.382386 2.559818 15 N 3.560174 1.384620 3.959199 2.205230 3.521105 16 O 7.739012 4.299405 1.418717 6.147695 7.475575 17 O 6.490673 5.415329 3.787396 6.462761 7.575794 18 O 4.035830 4.643669 4.539608 4.783219 5.564213 19 O 5.697614 2.779958 2.445918 4.475885 5.836195 20 H 1.087637 5.395379 7.629369 3.758752 3.270904 21 H 5.419112 1.080067 3.822357 3.179624 4.555837 22 H 7.629303 5.274554 1.103607 6.714258 7.919789 23 H 6.164522 3.749182 1.100825 5.043082 6.221428 24 H 7.444480 4.751774 2.134784 6.462991 7.799807 25 H 6.472747 5.430020 2.710941 6.393862 7.457200 26 H 4.292267 3.615914 2.949590 4.120971 5.099803 27 H 4.524836 3.153208 4.252775 4.036877 5.183556 28 H 3.838800 5.272253 8.891777 3.318729 2.039958 29 H 4.352417 4.103214 7.915658 2.628478 2.050017 30 H 8.125079 4.713849 1.950199 6.456408 7.720443 31 H 7.447538 6.095662 3.911748 7.307521 8.466534 32 H 3.066103 4.363503 5.052287 4.103717 4.730266 6 7 8 9 10 6 C 0.000000 7 C 4.631868 0.000000 8 C 4.534081 1.540830 0.000000 9 C 3.113253 2.379927 1.534488 0.000000 10 C 2.542354 2.341699 2.377234 1.550350 0.000000 11 N 3.645654 7.923219 8.066872 6.673070 6.053525 12 N 2.678939 7.236985 6.946758 5.425863 5.174539 13 N 1.346009 5.181547 4.670335 3.145256 3.093185 14 N 2.293951 5.243317 5.776789 4.686638 3.672798 15 N 1.377074 3.436617 3.656188 2.515630 1.470188 16 O 5.705073 2.375738 3.785720 4.349143 4.043970 17 O 5.198810 2.446878 1.417696 2.386083 2.918469 18 O 3.398369 3.644001 2.445039 1.392895 2.486409 19 O 3.659236 1.443835 2.371432 2.384109 1.410029 20 H 3.211540 7.133187 6.419107 4.917949 5.116402 21 H 3.226438 3.682554 4.655691 4.082885 2.833823 22 H 5.947960 2.148798 2.796321 3.697891 4.169141 23 H 4.426249 2.165278 2.852009 2.947914 3.195723 24 H 5.566632 1.096495 2.189700 3.312382 3.139768 25 H 5.230564 2.210411 1.099630 2.193175 3.349500 26 H 3.021561 2.696658 2.142614 1.103928 2.155103 27 H 2.906936 3.028322 2.874115 2.180634 1.096656 28 H 4.420603 8.831746 8.880564 7.439723 6.904653 29 H 4.001163 7.940099 8.272811 6.973505 6.196053 30 H 6.149775 3.221915 4.512362 4.985081 4.777282 31 H 6.087268 2.660942 1.947780 3.232824 3.704598 32 H 2.734272 4.263123 3.270138 1.913939 2.640381 11 12 13 14 15 11 N 0.000000 12 N 2.323361 0.000000 13 N 4.168577 2.411430 0.000000 14 N 3.073841 3.719816 3.590559 0.000000 15 N 4.623981 4.034738 2.452667 2.260379 0.000000 16 O 8.250975 8.175819 6.596015 5.396153 4.472575 17 O 8.833207 7.568577 5.187744 6.579446 4.364915 18 O 6.899429 5.242196 2.863901 5.413909 3.282050 19 O 6.865639 6.336510 4.424892 4.079999 2.332006 20 H 4.380112 2.057846 2.060351 5.118636 4.480578 21 H 5.208052 5.514414 4.504116 2.135329 2.142307 22 H 8.881859 8.314046 6.458811 6.359401 4.918155 23 H 7.131885 6.702140 5.084934 4.703464 3.492890 24 H 8.845397 8.212281 6.128474 6.049165 4.311063 25 H 8.657628 7.475337 5.253478 6.503929 4.474924 26 H 6.288242 5.159921 3.141146 4.430245 2.573280 27 H 6.378716 5.367502 3.249949 4.172528 2.096117 28 H 1.008642 2.507368 4.715934 4.075267 5.511429 29 H 1.008340 3.236720 4.774854 2.797749 4.731143 30 H 8.395957 8.468754 7.066129 5.661750 5.015212 31 H 9.699418 8.507845 6.139268 7.315377 5.159472 32 H 6.077806 4.303376 1.953388 4.927074 2.995097 16 17 18 19 20 16 O 0.000000 17 O 4.790116 0.000000 18 O 5.731429 2.700879 0.000000 19 O 2.848137 2.999615 3.596586 0.000000 20 H 8.559673 6.837320 4.234929 6.470999 0.000000 21 H 3.596847 5.421742 5.177213 2.491533 6.436374 22 H 2.092567 3.947633 4.910164 3.383386 8.244706 23 H 2.090535 4.211790 4.266823 2.692674 6.887648 24 H 2.539913 2.570206 4.438569 2.047198 8.089733 25 H 4.053743 2.086701 2.893725 3.315886 6.837280 26 H 4.153924 3.316055 2.075617 2.804593 4.827481 27 H 4.896385 2.878330 2.598493 2.066111 5.147821 28 H 9.225382 9.614369 7.531859 7.793533 4.487814 29 H 8.024672 9.067677 7.366936 6.828628 5.270567 30 H 0.968911 5.622804 6.365919 3.691577 8.959886 31 H 4.809840 0.969730 3.630414 3.472912 7.799626 32 H 6.169368 3.602771 0.984883 3.947837 3.262685 21 22 23 24 25 21 H 0.000000 22 H 4.924618 0.000000 23 H 3.579202 1.780699 0.000000 24 H 4.273058 2.502537 3.052706 0.000000 25 H 5.460572 2.503336 2.925671 2.771805 0.000000 26 H 4.025659 3.429276 2.356153 3.761094 2.408508 27 H 3.440569 5.038826 4.249988 3.572823 3.922338 28 H 6.207524 9.776355 8.028619 9.770300 9.441966 29 H 4.882033 8.878384 7.126015 8.807274 8.902328 30 H 4.036282 2.377537 2.302027 3.458638 4.626344 31 H 5.961982 3.889115 4.538200 2.417094 2.327827 32 H 5.073186 5.538900 4.613870 5.133536 3.748950 26 27 28 29 30 26 H 0.000000 27 H 3.039731 0.000000 28 H 7.054465 7.174611 0.000000 29 H 6.588322 6.556882 1.746427 0.000000 30 H 4.601345 5.703734 9.360158 8.129959 0.000000 31 H 4.051757 3.692872 10.506448 9.886583 5.645215 32 H 2.312320 2.726275 6.652625 6.618587 6.752041 31 32 31 H 0.000000 32 H 4.554674 0.000000 Framework group C1[X(C10H13N5O4)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.973403 -1.807141 0.420762 2 6 0 0.633216 1.688318 -0.730090 3 6 0 -3.128314 1.377463 1.132905 4 6 0 2.453257 0.743723 -0.178427 5 6 0 3.761660 0.347725 0.170238 6 6 0 1.488960 -0.268104 -0.185961 7 6 0 -3.089504 0.420998 -0.055546 8 6 0 -2.945944 -1.068044 0.313647 9 6 0 -1.420429 -1.217024 0.386183 10 6 0 -0.982329 -0.296909 -0.782168 11 7 0 4.787273 1.226660 0.235473 12 7 0 3.998170 -0.946813 0.462060 13 7 0 1.693565 -1.564557 0.112512 14 7 0 1.900156 1.963962 -0.519144 15 7 0 0.312476 0.355161 -0.537758 16 8 0 -3.324428 2.686121 0.621327 17 8 0 -3.414196 -1.909491 -0.726818 18 8 0 -0.993332 -2.539450 0.291668 19 8 0 -1.962210 0.708842 -0.910539 20 1 0 3.213997 -2.837874 0.671077 21 1 0 -0.132254 2.396729 -1.010722 22 1 0 -3.954512 1.075515 1.799366 23 1 0 -2.191029 1.304018 1.705547 24 1 0 -3.990318 0.594317 -0.656211 25 1 0 -3.423991 -1.313662 1.272985 26 1 0 -1.085068 -0.741182 1.324142 27 1 0 -0.910946 -0.881358 -1.707359 28 1 0 5.718845 0.875847 0.398148 29 1 0 4.653909 2.177242 -0.073327 30 1 0 -3.268029 3.309212 1.361169 31 1 0 -4.373584 -1.787936 -0.798757 32 1 0 -0.009026 -2.505970 0.287572 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7343367 0.2444033 0.1967187 311 basis functions, 584 primitive gaussians, 311 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1519.6942344024 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -963.513374954 A.U. after 9 cycles Convg = 0.4200D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000218190 RMS 0.000058099 Step number 21 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.95D+00 RLast= 4.00D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00104 0.00159 0.00255 0.00414 0.00689 Eigenvalues --- 0.01336 0.01626 0.01695 0.01939 0.02125 Eigenvalues --- 0.02234 0.02275 0.02318 0.02390 0.02823 Eigenvalues --- 0.02891 0.03061 0.03471 0.04159 0.04262 Eigenvalues --- 0.04995 0.05173 0.05331 0.05380 0.05501 Eigenvalues --- 0.05766 0.05950 0.06008 0.06096 0.06797 Eigenvalues --- 0.07255 0.08143 0.08890 0.10064 0.11048 Eigenvalues --- 0.13727 0.13891 0.15618 0.15980 0.15989 Eigenvalues --- 0.16000 0.16019 0.16075 0.16633 0.16733 Eigenvalues --- 0.18362 0.19703 0.20402 0.22243 0.23420 Eigenvalues --- 0.23817 0.24209 0.24944 0.25016 0.25791 Eigenvalues --- 0.26167 0.27696 0.28461 0.28910 0.33883 Eigenvalues --- 0.34107 0.34332 0.34406 0.34539 0.34717 Eigenvalues --- 0.36485 0.39028 0.39156 0.40155 0.40346 Eigenvalues --- 0.41392 0.42257 0.43157 0.43382 0.44249 Eigenvalues --- 0.47837 0.49857 0.50539 0.51181 0.51295 Eigenvalues --- 0.51347 0.51732 0.53063 0.53553 0.55296 Eigenvalues --- 0.56647 0.61189 0.62932 0.65111 0.77883 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.359 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.00497570 RMS(Int)= 0.00011398 Iteration 2 RMS(Cart)= 0.00008989 RMS(Int)= 0.00007750 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007750 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52971 0.00003 0.00000 0.00007 0.00007 2.52977 R2 2.52959 0.00008 0.00000 0.00002 0.00002 2.52961 R3 2.05534 0.00000 0.00000 -0.00025 -0.00025 2.05508 R4 2.48240 0.00009 0.00000 -0.00014 -0.00014 2.48226 R5 2.61655 -0.00017 0.00000 -0.00001 -0.00001 2.61654 R6 2.04103 0.00006 0.00000 -0.00010 -0.00010 2.04093 R7 2.88377 -0.00011 0.00000 -0.00002 -0.00002 2.88375 R8 2.68099 0.00004 0.00000 -0.00002 -0.00002 2.68096 R9 2.08551 -0.00000 0.00000 -0.00003 -0.00003 2.08548 R10 2.08026 0.00001 0.00000 0.00015 0.00015 2.08041 R11 2.66599 -0.00001 0.00000 -0.00027 -0.00027 2.66572 R12 2.64137 0.00009 0.00000 -0.00008 -0.00008 2.64129 R13 2.61233 -0.00001 0.00000 0.00028 0.00028 2.61261 R14 2.55544 0.00016 0.00000 0.00115 0.00115 2.55659 R15 2.54722 0.00003 0.00000 -0.00014 -0.00014 2.54709 R16 2.54359 0.00007 0.00000 -0.00002 -0.00002 2.54357 R17 2.60229 -0.00015 0.00000 -0.00010 -0.00010 2.60219 R18 2.91175 0.00017 0.00000 -0.00006 -0.00006 2.91169 R19 2.72845 -0.00007 0.00000 0.00030 0.00030 2.72875 R20 2.07208 0.00003 0.00000 -0.00016 -0.00016 2.07191 R21 2.89976 0.00015 0.00000 0.00032 0.00032 2.90009 R22 2.67906 -0.00022 0.00000 0.00011 0.00011 2.67917 R23 2.07800 -0.00000 0.00000 -0.00008 -0.00008 2.07792 R24 2.92974 -0.00010 0.00000 -0.00035 -0.00035 2.92938 R25 2.63219 -0.00000 0.00000 0.00046 0.00046 2.63264 R26 2.08612 0.00003 0.00000 -0.00028 -0.00028 2.08584 R27 2.77825 0.00005 0.00000 0.00036 0.00036 2.77861 R28 2.66457 -0.00019 0.00000 -0.00051 -0.00051 2.66405 R29 2.07238 -0.00001 0.00000 0.00003 0.00003 2.07241 R30 1.90606 0.00002 0.00000 0.00023 0.00023 1.90629 R31 1.90549 0.00001 0.00000 0.00026 0.00026 1.90575 R32 1.83098 -0.00001 0.00000 0.00003 0.00003 1.83100 R33 1.83252 -0.00003 0.00000 -0.00004 -0.00004 1.83249 R34 1.86116 -0.00006 0.00000 0.00005 0.00005 1.86121 A1 2.24279 0.00001 0.00000 -0.00009 -0.00009 2.24270 A2 2.01819 -0.00001 0.00000 0.00003 0.00003 2.01822 A3 2.02221 -0.00000 0.00000 0.00005 0.00006 2.02226 A4 1.98574 -0.00000 0.00000 -0.00001 -0.00001 1.98573 A5 2.19892 -0.00000 0.00000 0.00009 0.00009 2.19902 A6 2.09837 0.00000 0.00000 -0.00008 -0.00008 2.09829 A7 1.87637 0.00006 0.00000 -0.00036 -0.00036 1.87600 A8 1.89427 -0.00001 0.00000 -0.00004 -0.00004 1.89423 A9 1.91947 -0.00004 0.00000 0.00051 0.00051 1.91998 A10 1.94620 -0.00003 0.00000 0.00019 0.00019 1.94639 A11 1.94638 0.00001 0.00000 -0.00017 -0.00017 1.94621 A12 1.88076 0.00000 0.00000 -0.00010 -0.00010 1.88065 A13 2.02413 -0.00002 0.00000 0.00016 0.00016 2.02429 A14 2.31822 0.00004 0.00000 0.00000 0.00000 2.31822 A15 1.94081 -0.00003 0.00000 -0.00016 -0.00016 1.94065 A16 2.13279 0.00001 0.00000 0.00009 0.00009 2.13288 A17 2.07809 -0.00001 0.00000 -0.00017 -0.00017 2.07791 A18 2.07225 0.00000 0.00000 0.00005 0.00004 2.07229 A19 2.20332 0.00006 0.00000 0.00002 0.00002 2.20334 A20 1.83707 -0.00002 0.00000 0.00010 0.00010 1.83717 A21 2.24267 -0.00004 0.00000 -0.00011 -0.00011 2.24256 A22 2.00586 -0.00005 0.00000 0.00065 0.00065 2.00651 A23 1.93486 0.00001 0.00000 0.00009 0.00009 1.93495 A24 1.88248 0.00006 0.00000 0.00021 0.00021 1.88269 A25 1.83569 -0.00004 0.00000 -0.00089 -0.00090 1.83479 A26 1.93966 -0.00003 0.00000 0.00030 0.00030 1.93996 A27 1.86035 0.00004 0.00000 -0.00046 -0.00046 1.85989 A28 1.76989 -0.00008 0.00000 -0.00038 -0.00038 1.76950 A29 1.94653 -0.00002 0.00000 -0.00049 -0.00049 1.94605 A30 1.96534 0.00004 0.00000 0.00028 0.00028 1.96562 A31 1.88118 0.00005 0.00000 0.00056 0.00056 1.88174 A32 1.94902 -0.00000 0.00000 -0.00005 -0.00005 1.94896 A33 1.94348 0.00001 0.00000 0.00007 0.00006 1.94355 A34 1.75960 -0.00002 0.00000 0.00025 0.00025 1.75985 A35 1.97556 0.00006 0.00000 0.00045 0.00045 1.97601 A36 1.87583 -0.00001 0.00000 0.00004 0.00004 1.87588 A37 2.01051 -0.00005 0.00000 -0.00131 -0.00131 2.00920 A38 1.87406 0.00004 0.00000 0.00093 0.00094 1.87500 A39 1.95384 -0.00002 0.00000 -0.00023 -0.00023 1.95361 A40 1.96797 -0.00010 0.00000 -0.00063 -0.00063 1.96735 A41 1.87084 0.00006 0.00000 0.00076 0.00075 1.87159 A42 1.91546 -0.00000 0.00000 -0.00065 -0.00065 1.91481 A43 1.88684 0.00000 0.00000 0.00064 0.00064 1.88748 A44 1.89578 0.00001 0.00000 -0.00016 -0.00016 1.89562 A45 1.92683 0.00004 0.00000 0.00009 0.00009 1.92692 A46 2.07396 0.00001 0.00000 -0.00412 -0.00470 2.06926 A47 2.09169 -0.00003 0.00000 -0.00433 -0.00492 2.08677 A48 2.09374 -0.00003 0.00000 -0.00456 -0.00518 2.08856 A49 2.06715 0.00004 0.00000 0.00017 0.00017 2.06732 A50 1.95083 -0.00008 0.00000 -0.00010 -0.00010 1.95072 A51 1.81341 -0.00004 0.00000 0.00004 0.00004 1.81346 A52 1.84768 0.00009 0.00000 0.00002 0.00002 1.84770 A53 2.22429 0.00011 0.00000 0.00092 0.00092 2.22521 A54 2.20700 -0.00019 0.00000 -0.00135 -0.00136 2.20564 A55 1.88579 0.00001 0.00000 -0.00010 -0.00010 1.88569 A56 1.88264 0.00013 0.00000 -0.00022 -0.00022 1.88242 A57 1.84882 -0.00007 0.00000 -0.00065 -0.00065 1.84817 A58 1.92460 0.00007 0.00000 -0.00018 -0.00019 1.92441 D1 0.00706 0.00000 0.00000 -0.00006 -0.00006 0.00700 D2 -3.13416 0.00001 0.00000 0.00045 0.00045 -3.13371 D3 0.00315 0.00001 0.00000 0.00117 0.00117 0.00432 D4 -3.13882 0.00000 0.00000 0.00066 0.00066 -3.13816 D5 0.00869 0.00001 0.00000 0.00025 0.00025 0.00894 D6 3.13157 0.00001 0.00000 0.00010 0.00010 3.13167 D7 -0.01096 0.00000 0.00000 -0.00032 -0.00032 -0.01129 D8 -3.05841 -0.00003 0.00000 0.00436 0.00436 -3.05405 D9 -3.13504 0.00000 0.00000 -0.00018 -0.00018 -3.13522 D10 0.10071 -0.00003 0.00000 0.00450 0.00450 0.10521 D11 -3.09527 -0.00001 0.00000 -0.00127 -0.00128 -3.09654 D12 1.10956 0.00007 0.00000 -0.00063 -0.00063 1.10893 D13 -0.92106 -0.00003 0.00000 -0.00025 -0.00025 -0.92130 D14 -0.98784 -0.00001 0.00000 -0.00128 -0.00129 -0.98913 D15 -3.06620 0.00007 0.00000 -0.00064 -0.00064 -3.06684 D16 1.18637 -0.00003 0.00000 -0.00026 -0.00026 1.18611 D17 1.06566 -0.00004 0.00000 -0.00114 -0.00115 1.06451 D18 -1.01270 0.00004 0.00000 -0.00050 -0.00050 -1.01320 D19 -3.04332 -0.00005 0.00000 -0.00012 -0.00012 -3.04344 D20 -3.05120 0.00002 0.00000 -0.01258 -0.01258 -3.06378 D21 1.15761 0.00001 0.00000 -0.01242 -0.01242 1.14519 D22 -0.94583 0.00001 0.00000 -0.01229 -0.01229 -0.95812 D23 -3.12521 0.00001 0.00000 0.00535 0.00535 -3.11986 D24 0.00424 -0.00002 0.00000 0.00189 0.00189 0.00613 D25 0.00868 0.00001 0.00000 0.00572 0.00571 0.01440 D26 3.13813 -0.00002 0.00000 0.00225 0.00225 3.14038 D27 0.00687 0.00003 0.00000 -0.00075 -0.00075 0.00612 D28 3.13230 0.00002 0.00000 0.00019 0.00019 3.13248 D29 -3.12867 0.00003 0.00000 -0.00103 -0.00103 -3.12970 D30 -0.00324 0.00002 0.00000 -0.00010 -0.00010 -0.00334 D31 -3.13733 -0.00002 0.00000 -0.00044 -0.00044 -3.13777 D32 -0.00316 -0.00002 0.00000 -0.00009 -0.00009 -0.00325 D33 -3.03490 0.00010 0.00000 0.03100 0.03092 -3.00398 D34 -0.12600 -0.00013 0.00000 -0.03219 -0.03212 -0.15812 D35 0.11880 0.00013 0.00000 0.03445 0.03437 0.15317 D36 3.02770 -0.00010 0.00000 -0.02874 -0.02866 2.99903 D37 -0.01047 0.00000 0.00000 -0.00155 -0.00155 -0.01203 D38 3.11940 -0.00002 0.00000 -0.00490 -0.00490 3.11450 D39 -0.01022 -0.00003 0.00000 -0.00070 -0.00070 -0.01092 D40 -3.13189 -0.00001 0.00000 -0.00185 -0.00185 -3.13374 D41 0.00800 -0.00001 0.00000 0.00024 0.00024 0.00824 D42 3.05666 0.00004 0.00000 -0.00422 -0.00421 3.05244 D43 3.13293 -0.00002 0.00000 0.00120 0.00120 3.13414 D44 -0.10159 0.00003 0.00000 -0.00325 -0.00325 -0.10484 D45 -1.53250 0.00002 0.00000 0.00390 0.00390 -1.52860 D46 2.75245 0.00002 0.00000 0.00365 0.00365 2.75611 D47 0.55276 -0.00001 0.00000 0.00374 0.00374 0.55650 D48 0.60035 -0.00002 0.00000 0.00377 0.00377 0.60411 D49 -1.39789 -0.00002 0.00000 0.00352 0.00352 -1.39436 D50 2.68561 -0.00005 0.00000 0.00361 0.00361 2.68922 D51 2.60683 -0.00000 0.00000 0.00288 0.00288 2.60971 D52 0.60860 -0.00001 0.00000 0.00264 0.00264 0.61123 D53 -1.59109 -0.00004 0.00000 0.00272 0.00272 -1.58837 D54 1.88446 -0.00008 0.00000 -0.00671 -0.00671 1.87776 D55 -0.29369 -0.00001 0.00000 -0.00697 -0.00697 -0.30066 D56 -2.35449 0.00002 0.00000 -0.00667 -0.00667 -2.36116 D57 -0.65272 0.00001 0.00000 0.00026 0.00026 -0.65247 D58 -2.80989 0.00005 0.00000 0.00145 0.00145 -2.80845 D59 1.30670 0.00004 0.00000 0.00141 0.00141 1.30811 D60 1.39365 -0.00003 0.00000 -0.00025 -0.00025 1.39341 D61 -0.76351 0.00001 0.00000 0.00094 0.00094 -0.76257 D62 -2.93011 0.00000 0.00000 0.00090 0.00090 -2.92921 D63 -2.74958 0.00001 0.00000 0.00018 0.00018 -2.74940 D64 1.37644 0.00005 0.00000 0.00137 0.00137 1.37781 D65 -0.79015 0.00004 0.00000 0.00133 0.00133 -0.78883 D66 -1.17215 -0.00000 0.00000 -0.01687 -0.01687 -1.18902 D67 -3.10031 0.00008 0.00000 -0.01648 -0.01648 -3.11679 D68 1.03952 0.00005 0.00000 -0.01683 -0.01683 1.02269 D69 2.58229 0.00002 0.00000 -0.00347 -0.00347 2.57882 D70 0.50790 0.00004 0.00000 -0.00438 -0.00438 0.50352 D71 -1.58503 -0.00004 0.00000 -0.00456 -0.00456 -1.58959 D72 -1.56799 0.00006 0.00000 -0.00344 -0.00344 -1.57144 D73 2.64079 0.00008 0.00000 -0.00435 -0.00435 2.63644 D74 0.54786 -0.00001 0.00000 -0.00453 -0.00453 0.54333 D75 0.62152 0.00002 0.00000 -0.00394 -0.00394 0.61758 D76 -1.45288 0.00004 0.00000 -0.00484 -0.00485 -1.45773 D77 2.73738 -0.00004 0.00000 -0.00503 -0.00503 2.73235 D78 3.07590 -0.00000 0.00000 0.00215 0.00214 3.07804 D79 1.06372 0.00001 0.00000 0.00241 0.00241 1.06613 D80 -1.08391 0.00002 0.00000 0.00236 0.00236 -1.08155 D81 -2.33456 -0.00004 0.00000 -0.00227 -0.00226 -2.33683 D82 0.91969 -0.00010 0.00000 0.00322 0.00323 0.92292 D83 -0.26951 -0.00003 0.00000 -0.00129 -0.00129 -0.27080 D84 2.98475 -0.00009 0.00000 0.00420 0.00420 2.98895 D85 1.82161 0.00002 0.00000 -0.00091 -0.00091 1.82070 D86 -1.20732 -0.00004 0.00000 0.00458 0.00458 -1.20274 D87 -0.13819 -0.00003 0.00000 0.00715 0.00716 -0.13104 D88 -2.26426 0.00007 0.00000 0.00711 0.00711 -2.25715 D89 1.94745 0.00003 0.00000 0.00687 0.00687 1.95432 Item Value Threshold Converged? Maximum Force 0.000218 0.002500 YES RMS Force 0.000058 0.001667 YES Maximum Displacement 0.024912 0.010000 NO RMS Displacement 0.004987 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.361020 0.000000 3 C 6.912544 4.200673 0.000000 4 C 2.671293 2.123572 5.760105 0.000000 5 C 2.308234 3.520592 7.024624 1.410640 0.000000 6 C 2.222603 2.203592 5.067429 1.397711 2.381409 7 C 6.475091 3.988156 1.526013 5.551699 6.853531 8 C 5.965872 4.636307 2.586028 5.716051 6.856723 9 C 4.432790 3.729421 3.192319 4.378342 5.417554 10 C 4.400295 2.560786 3.324321 3.639836 4.880721 11 N 3.540149 4.290102 7.958491 2.419590 1.352889 12 N 1.338698 4.436917 7.518595 2.377697 1.347860 13 N 1.338610 3.523503 5.732167 2.447399 2.817398 14 N 4.031933 1.313554 5.317084 1.382534 2.559824 15 N 3.560035 1.384612 3.950185 2.205239 3.521023 16 O 7.730845 4.288772 1.418705 6.137620 7.465745 17 O 6.491873 5.415907 3.788150 6.463753 7.576884 18 O 4.035893 4.644430 4.538345 4.783848 5.564836 19 O 5.697214 2.782082 2.446115 4.477188 5.837236 20 H 1.087502 5.395196 7.623126 3.758489 3.270830 21 H 5.418965 1.080016 3.814625 3.179696 4.555764 22 H 7.622553 5.266195 1.103589 6.705688 7.911354 23 H 6.155229 3.738940 1.100906 5.032349 6.211138 24 H 7.444088 4.750972 2.134868 6.462361 7.799175 25 H 6.472230 5.429403 2.712975 6.393277 7.456825 26 H 4.290709 3.617034 2.947353 4.121024 5.099705 27 H 4.519564 3.153454 4.251830 4.034080 5.179659 28 H 3.836801 5.269753 8.887552 3.316197 2.037843 29 H 4.349914 4.101791 7.911866 2.626394 2.047835 30 H 8.122806 4.710185 1.950133 6.453208 7.717550 31 H 7.448889 6.103639 3.918256 7.312998 8.470865 32 H 3.066079 4.364515 5.048976 4.104446 4.730854 6 7 8 9 10 6 C 0.000000 7 C 4.629497 0.000000 8 C 4.533252 1.540798 0.000000 9 C 3.112541 2.379661 1.534659 0.000000 10 C 2.541606 2.341455 2.377465 1.550163 0.000000 11 N 3.646170 7.921361 8.066602 6.673176 6.053661 12 N 2.678740 7.235283 6.946598 5.425687 5.173257 13 N 1.345998 5.179147 4.669255 3.143823 3.091704 14 N 2.293913 5.241714 5.776754 4.687259 3.673052 15 N 1.377021 3.434009 3.655237 2.515101 1.470377 16 O 5.695362 2.375404 3.785792 4.346682 4.039641 17 O 5.199841 2.446491 1.417754 2.386755 2.919111 18 O 3.398605 3.643963 2.445742 1.393135 2.485416 19 O 3.659419 1.443994 2.370718 2.384400 1.409757 20 H 3.211372 7.131508 6.418777 4.917199 5.114674 21 H 3.226326 3.681021 4.655553 4.083620 2.835015 22 H 5.939522 2.148746 2.797508 3.696011 4.166289 23 H 4.414815 2.165701 2.852634 2.944775 3.190350 24 H 5.565905 1.096410 2.189825 3.312926 3.141292 25 H 5.229173 2.210546 1.099587 2.193257 3.349562 26 H 3.019813 2.697128 2.142688 1.103779 2.155540 27 H 2.904157 3.031101 2.876386 2.180003 1.096673 28 H 4.417949 8.830349 8.880813 7.440050 6.900907 29 H 3.998780 7.939447 8.273361 6.974172 6.193403 30 H 6.146059 3.222075 4.512834 4.985721 4.777403 31 H 6.091641 2.668056 1.947667 3.233497 3.711596 32 H 2.734838 4.262666 3.270488 1.913719 2.639699 11 12 13 14 15 11 N 0.000000 12 N 2.323852 0.000000 13 N 4.169211 2.411419 0.000000 14 N 3.074265 3.719686 3.590558 0.000000 15 N 4.624409 4.034495 2.452543 2.260303 0.000000 16 O 8.239863 8.166963 6.587437 5.385626 4.462563 17 O 8.834704 7.569693 5.188841 6.580131 4.365709 18 O 6.900339 5.242584 2.863536 5.414767 3.282364 19 O 6.867540 6.336742 4.424076 4.082076 2.332481 20 H 4.380508 2.057790 2.060285 5.118504 4.480362 21 H 5.208393 5.514172 4.503950 2.135267 2.142208 22 H 8.871651 8.306696 6.451330 6.350817 4.909672 23 H 7.120293 6.692688 5.074484 4.693446 3.481255 24 H 8.844723 8.211766 6.127832 6.048369 4.310238 25 H 8.656658 7.475179 5.251881 6.503635 4.473314 26 H 6.287645 5.159387 3.138025 4.431534 2.572095 27 H 6.376512 5.362292 3.245746 4.171117 2.096176 28 H 1.008764 2.505581 4.713586 4.073106 5.508715 29 H 1.008478 3.234326 4.772361 2.796687 4.729092 30 H 8.391578 8.466518 7.062859 5.658513 5.011093 31 H 9.704732 8.510328 6.141037 7.322630 5.165778 32 H 6.078717 4.303630 1.953234 4.928061 2.995866 16 17 18 19 20 16 O 0.000000 17 O 4.790084 0.000000 18 O 5.729508 2.701934 0.000000 19 O 2.847556 2.996274 3.595307 0.000000 20 H 8.552281 6.838606 4.234819 6.470146 0.000000 21 H 3.586209 5.421941 5.177931 2.494298 6.436120 22 H 2.092672 3.950191 4.910106 3.383562 8.238883 23 H 2.090470 4.212175 4.264607 2.693559 6.879252 24 H 2.539766 2.570701 4.439502 2.046932 8.089482 25 H 4.055323 2.086763 2.894980 3.316109 6.836979 26 H 4.152228 3.316383 2.075551 2.808012 4.825666 27 H 4.894933 2.881868 2.595128 2.065950 5.142087 28 H 9.218519 9.612944 7.531396 7.792547 4.486005 29 H 8.018460 9.066553 7.366486 6.829141 5.267927 30 H 0.968925 5.622526 6.367059 3.695450 8.958025 31 H 4.818770 0.969710 3.628123 3.479335 7.799436 32 H 6.165535 3.604483 0.984911 3.947199 3.262347 21 22 23 24 25 21 H 0.000000 22 H 4.916799 0.000000 23 H 3.570621 1.780683 0.000000 24 H 4.272149 2.502510 3.053068 0.000000 25 H 5.460063 2.505854 2.928577 2.771088 0.000000 26 H 4.027384 3.426062 2.353398 3.761568 2.408161 27 H 3.442336 5.039407 4.246142 3.578886 3.924066 28 H 6.205136 9.772613 8.024269 9.768691 9.444307 29 H 4.881034 8.874623 7.122085 8.806426 8.904562 30 H 4.032640 2.373082 2.305942 3.456287 4.627150 31 H 5.971258 3.894709 4.542734 2.427983 2.321855 32 H 5.074155 5.536415 4.608881 5.134464 3.749228 26 27 28 29 30 26 H 0.000000 27 H 3.038955 0.000000 28 H 7.058044 7.164227 0.000000 29 H 6.592288 6.548489 1.744034 0.000000 30 H 4.603371 5.705813 9.362568 8.133169 0.000000 31 H 4.051148 3.704343 10.508565 9.890922 5.651054 32 H 2.310882 2.722723 6.651653 6.617637 6.752061 31 32 31 H 0.000000 32 H 4.554107 0.000000 Framework group C1[X(C10H13N5O4)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.971276 -1.808474 0.420104 2 6 0 0.632720 1.688589 -0.728896 3 6 0 -3.120138 1.380516 1.133037 4 6 0 2.452449 0.742816 -0.177846 5 6 0 3.760780 0.346030 0.169628 6 6 0 1.487187 -0.268041 -0.183643 7 6 0 -3.088651 0.422828 -0.054633 8 6 0 -2.947324 -1.066429 0.314418 9 6 0 -1.421786 -1.217307 0.386165 10 6 0 -0.982825 -0.297571 -0.781912 11 7 0 4.786464 1.225496 0.239059 12 7 0 3.996755 -0.948870 0.459933 13 7 0 1.690979 -1.564636 0.114722 14 7 0 1.899994 1.963328 -0.519230 15 7 0 0.310961 0.355938 -0.534825 16 8 0 -3.313384 2.689179 0.620415 17 8 0 -3.417842 -1.906545 -0.726180 18 8 0 -0.995595 -2.540128 0.289567 19 8 0 -1.963608 0.706400 -0.914274 20 1 0 3.211515 -2.839363 0.669532 21 1 0 -0.132390 2.397280 -1.009604 22 1 0 -3.945162 1.082061 1.802491 23 1 0 -2.181271 1.304793 1.702940 24 1 0 -3.990846 0.598395 -0.652409 25 1 0 -3.425112 -1.311577 1.273955 26 1 0 -1.085514 -0.743283 1.324542 27 1 0 -0.908204 -0.883394 -1.705998 28 1 0 5.720066 0.867913 0.373692 29 1 0 4.656327 2.168871 -0.092808 30 1 0 -3.263784 3.311940 1.361040 31 1 0 -4.379141 -1.794555 -0.787008 32 1 0 -0.011250 -2.506852 0.287260 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7341603 0.2446430 0.1968511 311 basis functions, 584 primitive gaussians, 311 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1519.8922678593 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -963.513382850 A.U. after 10 cycles Convg = 0.8591D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000379564 RMS 0.000068252 Step number 22 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.34D+00 RLast= 7.88D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00115 0.00160 0.00245 0.00405 0.00649 Eigenvalues --- 0.01316 0.01563 0.01656 0.01843 0.02127 Eigenvalues --- 0.02203 0.02245 0.02318 0.02391 0.02846 Eigenvalues --- 0.02994 0.03062 0.03453 0.04157 0.04208 Eigenvalues --- 0.05021 0.05183 0.05334 0.05416 0.05490 Eigenvalues --- 0.05709 0.05944 0.06016 0.06097 0.06823 Eigenvalues --- 0.07288 0.08035 0.08970 0.10063 0.11044 Eigenvalues --- 0.13734 0.13871 0.15635 0.15985 0.15996 Eigenvalues --- 0.16001 0.16023 0.16133 0.16633 0.16766 Eigenvalues --- 0.18186 0.19676 0.20475 0.22355 0.23431 Eigenvalues --- 0.23817 0.24389 0.24901 0.25014 0.25273 Eigenvalues --- 0.26158 0.27747 0.28204 0.28679 0.33886 Eigenvalues --- 0.34106 0.34337 0.34437 0.34538 0.34726 Eigenvalues --- 0.35843 0.39046 0.39136 0.40120 0.40543 Eigenvalues --- 0.41364 0.42065 0.43201 0.43324 0.44199 Eigenvalues --- 0.48020 0.49859 0.50616 0.51132 0.51302 Eigenvalues --- 0.51336 0.52029 0.53091 0.53544 0.55197 Eigenvalues --- 0.55761 0.61190 0.63342 0.66362 0.81791 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.415 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.00440642 RMS(Int)= 0.00001612 Iteration 2 RMS(Cart)= 0.00001405 RMS(Int)= 0.00001030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001030 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52977 0.00002 0.00000 -0.00001 -0.00001 2.52977 R2 2.52961 0.00010 0.00000 0.00007 0.00007 2.52967 R3 2.05508 0.00009 0.00000 -0.00008 -0.00008 2.05500 R4 2.48226 0.00015 0.00000 -0.00000 -0.00000 2.48225 R5 2.61654 -0.00017 0.00000 -0.00023 -0.00023 2.61631 R6 2.04093 0.00011 0.00000 0.00002 0.00002 2.04095 R7 2.88375 -0.00008 0.00000 -0.00019 -0.00019 2.88355 R8 2.68096 0.00007 0.00000 0.00004 0.00004 2.68100 R9 2.08548 0.00000 0.00000 0.00000 0.00000 2.08548 R10 2.08041 -0.00003 0.00000 -0.00000 -0.00000 2.08041 R11 2.66572 0.00000 0.00000 -0.00015 -0.00015 2.66558 R12 2.64129 0.00019 0.00000 0.00014 0.00014 2.64143 R13 2.61261 -0.00010 0.00000 0.00005 0.00005 2.61266 R14 2.55659 0.00038 0.00000 0.00072 0.00072 2.55731 R15 2.54709 0.00001 0.00000 -0.00008 -0.00008 2.54701 R16 2.54357 0.00004 0.00000 0.00006 0.00006 2.54363 R17 2.60219 -0.00009 0.00000 -0.00001 -0.00001 2.60218 R18 2.91169 0.00022 0.00000 0.00050 0.00050 2.91219 R19 2.72875 -0.00012 0.00000 -0.00002 -0.00002 2.72873 R20 2.07191 0.00002 0.00000 0.00001 0.00001 2.07193 R21 2.90009 0.00008 0.00000 0.00039 0.00039 2.90048 R22 2.67917 -0.00029 0.00000 -0.00037 -0.00037 2.67880 R23 2.07792 -0.00001 0.00000 0.00002 0.00002 2.07794 R24 2.92938 0.00009 0.00000 -0.00024 -0.00024 2.92914 R25 2.63264 -0.00007 0.00000 0.00015 0.00015 2.63280 R26 2.08584 0.00007 0.00000 -0.00015 -0.00015 2.08570 R27 2.77861 0.00008 0.00000 0.00054 0.00054 2.77915 R28 2.66405 -0.00013 0.00000 -0.00044 -0.00044 2.66361 R29 2.07241 -0.00002 0.00000 -0.00001 -0.00001 2.07240 R30 1.90629 0.00013 0.00000 0.00016 0.00016 1.90645 R31 1.90575 0.00012 0.00000 0.00017 0.00017 1.90592 R32 1.83100 -0.00000 0.00000 -0.00001 -0.00001 1.83099 R33 1.83249 -0.00004 0.00000 -0.00003 -0.00003 1.83245 R34 1.86121 -0.00011 0.00000 0.00000 0.00000 1.86122 A1 2.24270 0.00000 0.00000 0.00006 0.00006 2.24276 A2 2.01822 -0.00000 0.00000 -0.00001 -0.00001 2.01821 A3 2.02226 0.00000 0.00000 -0.00004 -0.00004 2.02222 A4 1.98573 0.00005 0.00000 0.00010 0.00010 1.98583 A5 2.19902 -0.00003 0.00000 -0.00013 -0.00013 2.19889 A6 2.09829 -0.00002 0.00000 0.00001 0.00001 2.09830 A7 1.87600 0.00012 0.00000 0.00006 0.00006 1.87607 A8 1.89423 -0.00001 0.00000 0.00018 0.00018 1.89441 A9 1.91998 -0.00009 0.00000 -0.00023 -0.00023 1.91975 A10 1.94639 -0.00004 0.00000 0.00003 0.00003 1.94642 A11 1.94621 0.00000 0.00000 -0.00001 -0.00001 1.94620 A12 1.88065 0.00002 0.00000 -0.00004 -0.00004 1.88061 A13 2.02429 -0.00002 0.00000 0.00016 0.00016 2.02445 A14 2.31822 0.00004 0.00000 -0.00012 -0.00012 2.31811 A15 1.94065 -0.00002 0.00000 -0.00004 -0.00004 1.94062 A16 2.13288 0.00002 0.00000 0.00002 0.00002 2.13290 A17 2.07791 0.00002 0.00000 -0.00006 -0.00006 2.07785 A18 2.07229 -0.00004 0.00000 0.00003 0.00003 2.07232 A19 2.20334 -0.00001 0.00000 -0.00014 -0.00014 2.20320 A20 1.83717 -0.00002 0.00000 -0.00005 -0.00005 1.83713 A21 2.24256 0.00002 0.00000 0.00019 0.00019 2.24275 A22 2.00651 -0.00012 0.00000 -0.00006 -0.00006 2.00646 A23 1.93495 0.00003 0.00000 0.00009 0.00009 1.93504 A24 1.88269 0.00008 0.00000 0.00022 0.00022 1.88290 A25 1.83479 -0.00000 0.00000 -0.00022 -0.00022 1.83457 A26 1.93996 -0.00002 0.00000 -0.00011 -0.00011 1.93985 A27 1.85989 0.00003 0.00000 0.00009 0.00009 1.85998 A28 1.76950 -0.00005 0.00000 -0.00021 -0.00021 1.76929 A29 1.94605 0.00000 0.00000 0.00007 0.00007 1.94612 A30 1.96562 0.00002 0.00000 0.00001 0.00001 1.96563 A31 1.88174 0.00000 0.00000 0.00022 0.00022 1.88196 A32 1.94896 0.00000 0.00000 -0.00034 -0.00034 1.94862 A33 1.94355 0.00002 0.00000 0.00022 0.00022 1.94377 A34 1.75985 -0.00003 0.00000 0.00022 0.00022 1.76007 A35 1.97601 -0.00000 0.00000 0.00019 0.00019 1.97620 A36 1.87588 -0.00001 0.00000 -0.00011 -0.00011 1.87577 A37 2.00920 0.00007 0.00000 -0.00072 -0.00072 2.00848 A38 1.87500 -0.00001 0.00000 0.00070 0.00070 1.87570 A39 1.95361 -0.00003 0.00000 -0.00019 -0.00019 1.95341 A40 1.96735 0.00000 0.00000 -0.00016 -0.00016 1.96718 A41 1.87159 0.00003 0.00000 0.00035 0.00035 1.87194 A42 1.91481 0.00003 0.00000 -0.00034 -0.00034 1.91447 A43 1.88748 -0.00005 0.00000 0.00021 0.00021 1.88769 A44 1.89562 -0.00003 0.00000 -0.00025 -0.00025 1.89538 A45 1.92692 0.00002 0.00000 0.00021 0.00021 1.92713 A46 2.06926 0.00002 0.00000 -0.00178 -0.00185 2.06740 A47 2.08677 -0.00002 0.00000 -0.00205 -0.00213 2.08464 A48 2.08856 -0.00004 0.00000 -0.00220 -0.00228 2.08628 A49 2.06732 0.00003 0.00000 0.00003 0.00003 2.06734 A50 1.95072 -0.00002 0.00000 -0.00004 -0.00004 1.95068 A51 1.81346 -0.00005 0.00000 -0.00006 -0.00006 1.81340 A52 1.84770 0.00004 0.00000 0.00003 0.00003 1.84774 A53 2.22521 -0.00012 0.00000 -0.00002 -0.00002 2.22519 A54 2.20564 0.00009 0.00000 0.00007 0.00007 2.20572 A55 1.88569 0.00001 0.00000 0.00011 0.00011 1.88580 A56 1.88242 0.00018 0.00000 0.00030 0.00030 1.88272 A57 1.84817 -0.00003 0.00000 -0.00086 -0.00086 1.84731 A58 1.92441 0.00008 0.00000 0.00011 0.00011 1.92452 D1 0.00700 0.00003 0.00000 0.00008 0.00008 0.00708 D2 -3.13371 -0.00001 0.00000 0.00011 0.00011 -3.13360 D3 0.00432 -0.00002 0.00000 0.00036 0.00036 0.00468 D4 -3.13816 0.00002 0.00000 0.00033 0.00033 -3.13783 D5 0.00894 0.00002 0.00000 0.00012 0.00012 0.00906 D6 3.13167 -0.00001 0.00000 -0.00035 -0.00035 3.13133 D7 -0.01129 -0.00003 0.00000 -0.00050 -0.00050 -0.01179 D8 -3.05405 -0.00009 0.00000 -0.00148 -0.00148 -3.05552 D9 -3.13522 0.00000 0.00000 -0.00006 -0.00006 -3.13528 D10 0.10521 -0.00006 0.00000 -0.00104 -0.00104 0.10416 D11 -3.09654 -0.00000 0.00000 -0.00061 -0.00061 -3.09715 D12 1.10893 0.00006 0.00000 -0.00034 -0.00034 1.10859 D13 -0.92130 -0.00004 0.00000 -0.00063 -0.00063 -0.92193 D14 -0.98913 0.00001 0.00000 -0.00043 -0.00043 -0.98955 D15 -3.06684 0.00007 0.00000 -0.00016 -0.00016 -3.06700 D16 1.18611 -0.00003 0.00000 -0.00045 -0.00045 1.18567 D17 1.06451 -0.00003 0.00000 -0.00050 -0.00050 1.06401 D18 -1.01320 0.00003 0.00000 -0.00024 -0.00024 -1.01344 D19 -3.04344 -0.00007 0.00000 -0.00052 -0.00052 -3.04396 D20 -3.06378 0.00007 0.00000 -0.00011 -0.00011 -3.06390 D21 1.14519 0.00003 0.00000 -0.00040 -0.00040 1.14480 D22 -0.95812 0.00004 0.00000 -0.00036 -0.00036 -0.95848 D23 -3.11986 -0.00001 0.00000 0.00149 0.00149 -3.11837 D24 0.00613 -0.00003 0.00000 0.00041 0.00041 0.00653 D25 0.01440 0.00001 0.00000 0.00237 0.00237 0.01676 D26 3.14038 -0.00000 0.00000 0.00128 0.00128 -3.14152 D27 0.00612 0.00004 0.00000 0.00006 0.00006 0.00618 D28 3.13248 0.00001 0.00000 0.00007 0.00007 3.13255 D29 -3.12970 0.00002 0.00000 -0.00062 -0.00062 -3.13033 D30 -0.00334 -0.00001 0.00000 -0.00061 -0.00061 -0.00395 D31 -3.13777 -0.00003 0.00000 -0.00053 -0.00053 -3.13830 D32 -0.00325 -0.00001 0.00000 0.00032 0.00032 -0.00293 D33 -3.00398 0.00005 0.00000 0.01147 0.01146 -2.99252 D34 -0.15812 -0.00012 0.00000 -0.01140 -0.01139 -0.16950 D35 0.15317 0.00006 0.00000 0.01256 0.01254 0.16572 D36 2.99903 -0.00010 0.00000 -0.01032 -0.01030 2.98873 D37 -0.01203 -0.00000 0.00000 -0.00048 -0.00048 -0.01250 D38 3.11450 -0.00002 0.00000 -0.00152 -0.00152 3.11298 D39 -0.01092 -0.00001 0.00000 -0.00042 -0.00042 -0.01134 D40 -3.13374 0.00001 0.00000 -0.00043 -0.00043 -3.13416 D41 0.00824 0.00002 0.00000 0.00064 0.00064 0.00888 D42 3.05244 0.00007 0.00000 0.00160 0.00160 3.05404 D43 3.13414 -0.00000 0.00000 0.00065 0.00065 3.13478 D44 -0.10484 0.00005 0.00000 0.00160 0.00160 -0.10324 D45 -1.52860 -0.00000 0.00000 0.00065 0.00065 -1.52795 D46 2.75611 0.00002 0.00000 0.00048 0.00048 2.75659 D47 0.55650 -0.00002 0.00000 0.00012 0.00012 0.55662 D48 0.60411 -0.00004 0.00000 0.00057 0.00057 0.60468 D49 -1.39436 -0.00001 0.00000 0.00040 0.00040 -1.39397 D50 2.68922 -0.00006 0.00000 0.00004 0.00004 2.68926 D51 2.60971 -0.00001 0.00000 0.00049 0.00049 2.61021 D52 0.61123 0.00001 0.00000 0.00032 0.00032 0.61156 D53 -1.58837 -0.00003 0.00000 -0.00003 -0.00003 -1.58841 D54 1.87776 -0.00010 0.00000 -0.00192 -0.00192 1.87584 D55 -0.30066 0.00003 0.00000 -0.00176 -0.00176 -0.30242 D56 -2.36116 0.00004 0.00000 -0.00156 -0.00156 -2.36273 D57 -0.65247 0.00005 0.00000 0.00058 0.00058 -0.65189 D58 -2.80845 -0.00002 0.00000 0.00121 0.00121 -2.80724 D59 1.30811 0.00002 0.00000 0.00140 0.00140 1.30951 D60 1.39341 0.00003 0.00000 0.00064 0.00064 1.39405 D61 -0.76257 -0.00004 0.00000 0.00127 0.00127 -0.76130 D62 -2.92921 0.00000 0.00000 0.00147 0.00147 -2.92774 D63 -2.74940 0.00006 0.00000 0.00085 0.00085 -2.74855 D64 1.37781 -0.00001 0.00000 0.00148 0.00148 1.37929 D65 -0.78883 0.00003 0.00000 0.00168 0.00168 -0.78715 D66 -1.18902 0.00005 0.00000 0.00034 0.00034 -1.18868 D67 -3.11679 0.00011 0.00000 0.00044 0.00044 -3.11635 D68 1.02269 0.00009 0.00000 0.00058 0.00058 1.02327 D69 2.57882 -0.00003 0.00000 -0.00112 -0.00112 2.57770 D70 0.50352 0.00002 0.00000 -0.00152 -0.00152 0.50200 D71 -1.58959 -0.00004 0.00000 -0.00178 -0.00178 -1.59138 D72 -1.57144 -0.00001 0.00000 -0.00112 -0.00112 -1.57255 D73 2.63644 0.00004 0.00000 -0.00151 -0.00151 2.63493 D74 0.54333 -0.00002 0.00000 -0.00178 -0.00178 0.54156 D75 0.61758 -0.00000 0.00000 -0.00133 -0.00133 0.61624 D76 -1.45773 0.00004 0.00000 -0.00173 -0.00173 -1.45945 D77 2.73235 -0.00001 0.00000 -0.00199 -0.00199 2.73035 D78 3.07804 0.00002 0.00000 0.00546 0.00546 3.08351 D79 1.06613 0.00001 0.00000 0.00554 0.00554 1.07167 D80 -1.08155 -0.00001 0.00000 0.00532 0.00532 -1.07623 D81 -2.33683 0.00001 0.00000 -0.00456 -0.00456 -2.34139 D82 0.92292 -0.00006 0.00000 -0.00573 -0.00573 0.91719 D83 -0.27080 0.00001 0.00000 -0.00408 -0.00408 -0.27489 D84 2.98895 -0.00007 0.00000 -0.00525 -0.00525 2.98370 D85 1.82070 -0.00001 0.00000 -0.00386 -0.00386 1.81684 D86 -1.20274 -0.00009 0.00000 -0.00502 -0.00502 -1.20776 D87 -0.13104 -0.00003 0.00000 0.00208 0.00208 -0.12895 D88 -2.25715 -0.00001 0.00000 0.00195 0.00195 -2.25520 D89 1.95432 0.00004 0.00000 0.00201 0.00201 1.95633 Item Value Threshold Converged? Maximum Force 0.000380 0.002500 YES RMS Force 0.000068 0.001667 YES Maximum Displacement 0.016137 0.010000 NO RMS Displacement 0.004408 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.360916 0.000000 3 C 6.904093 4.200855 0.000000 4 C 2.671167 2.123540 5.754681 0.000000 5 C 2.308213 3.520468 7.017456 1.410562 0.000000 6 C 2.222629 2.203517 5.061688 1.397783 2.381523 7 C 6.471619 3.988946 1.525910 5.549824 6.850844 8 C 5.962451 4.637604 2.586120 5.714742 6.854536 9 C 4.428922 3.730675 3.191889 4.376934 5.415325 10 C 4.400729 2.560923 3.323168 3.640220 4.881130 11 N 3.540482 4.290204 7.951236 2.419864 1.353268 12 N 1.338695 4.436765 7.510212 2.377550 1.347819 13 N 1.338646 3.523493 5.724761 2.447406 2.817484 14 N 4.031848 1.313552 5.314824 1.382559 2.559710 15 N 3.560109 1.384491 3.947768 2.205252 3.521026 16 O 7.722995 4.287826 1.418724 6.131832 7.458389 17 O 6.492658 5.416943 3.788167 6.464660 7.577737 18 O 4.033933 4.644923 4.538336 4.783285 5.563940 19 O 5.696811 2.783033 2.446095 4.477433 5.837274 20 H 1.087457 5.395064 7.614024 3.758317 3.270753 21 H 5.418894 1.080025 3.818981 3.179657 4.555616 22 H 7.613089 5.266519 1.103589 6.699883 7.903373 23 H 6.143901 3.739214 1.100906 5.025142 6.201757 24 H 7.442382 4.751715 2.134945 6.461559 7.797834 25 H 6.465704 5.430607 2.713145 6.390256 7.452257 26 H 4.282001 3.620008 2.947531 4.117959 5.094681 27 H 4.523012 3.152040 4.251543 4.035461 5.181791 28 H 3.836198 5.268644 8.881370 3.315260 2.037164 29 H 4.348906 4.101003 7.907810 2.625547 2.047019 30 H 8.112676 4.709105 1.950220 6.445800 7.707967 31 H 7.449268 6.104499 3.918591 7.313547 8.471293 32 H 3.064257 4.365576 5.047356 4.104329 4.730211 6 7 8 9 10 6 C 0.000000 7 C 4.627262 0.000000 8 C 4.531443 1.541064 0.000000 9 C 3.110283 2.379820 1.534868 0.000000 10 C 2.541902 2.341347 2.377739 1.550036 0.000000 11 N 3.646623 7.918825 8.064691 6.671425 6.054370 12 N 2.678800 7.231960 6.943557 5.422484 5.173675 13 N 1.346031 5.176036 4.666139 3.139862 3.092118 14 N 2.293964 5.241361 5.777038 4.687563 3.673337 15 N 1.377014 3.433451 3.655344 2.515092 1.470661 16 O 5.689720 2.375389 3.786017 4.346180 4.038305 17 O 5.200643 2.446616 1.417559 2.386965 2.919953 18 O 3.397542 3.644116 2.446140 1.393217 2.484809 19 O 3.659262 1.443982 2.370723 2.384423 1.409524 20 H 3.211347 7.127680 6.414797 4.912815 5.115086 21 H 3.226270 3.683757 4.658395 4.086223 2.835042 22 H 5.933556 2.148793 2.797881 3.695903 4.165533 23 H 4.406962 2.165445 2.852239 2.943649 3.188409 24 H 5.564941 1.096418 2.189984 3.313186 3.141693 25 H 5.225580 2.210795 1.099597 2.193205 3.349492 26 H 3.015062 2.697908 2.142734 1.103702 2.155901 27 H 2.906112 3.031967 2.877384 2.179640 1.096666 28 H 4.417150 8.827671 8.878663 7.437924 6.900223 29 H 3.997918 7.937826 8.272192 6.972951 6.192749 30 H 6.139029 3.222078 4.513040 4.985127 4.775876 31 H 6.092104 2.668205 1.947686 3.233798 3.712294 32 H 2.734519 4.262790 3.270585 1.913203 2.640727 11 12 13 14 15 11 N 0.000000 12 N 2.324164 0.000000 13 N 4.169652 2.411480 0.000000 14 N 3.074330 3.719543 3.590606 0.000000 15 N 4.624678 4.034511 2.452678 2.260275 0.000000 16 O 8.232144 8.158814 6.580714 5.382364 4.459641 17 O 8.835826 7.570493 5.189610 6.581138 4.366749 18 O 6.899921 5.241130 2.861369 5.414997 3.282370 19 O 6.867908 6.336515 4.423635 4.082799 2.332705 20 H 4.380759 2.057742 2.060253 5.118378 4.480426 21 H 5.208394 5.514022 4.503981 2.135205 2.142115 22 H 8.863368 8.297239 6.443291 6.348466 4.907506 23 H 7.111023 6.681626 5.064378 4.690635 3.477846 24 H 8.843472 8.210077 6.126403 6.048416 4.310259 25 H 8.652271 7.469178 5.246127 6.503187 4.472724 26 H 6.283355 5.152114 3.129485 4.432360 2.572193 27 H 6.378881 5.365208 3.249174 4.170842 2.096237 28 H 1.008850 2.505103 4.712889 4.072074 5.507732 29 H 1.008571 3.233422 4.771421 2.796012 4.728177 30 H 8.381318 8.455894 7.054358 5.654396 5.007631 31 H 9.705371 8.510693 6.141441 7.323362 5.166568 32 H 6.078505 4.302312 1.951482 4.928715 2.996824 16 17 18 19 20 16 O 0.000000 17 O 4.790370 0.000000 18 O 5.729182 2.702000 0.000000 19 O 2.847433 2.995963 3.594626 0.000000 20 H 8.543992 6.839325 4.232462 6.469585 0.000000 21 H 3.589316 5.423058 5.178980 2.495810 6.436034 22 H 2.092711 3.950587 4.910770 3.383627 8.228504 23 H 2.090479 4.211628 4.263964 2.693458 6.867148 24 H 2.540230 2.570922 4.439674 2.046993 8.087549 25 H 4.055671 2.086755 2.895786 3.316145 6.829460 26 H 4.152499 3.316237 2.075429 2.809430 4.815854 27 H 4.894538 2.883950 2.593434 2.065887 5.145892 28 H 9.211756 9.612964 7.530125 7.791878 4.485497 29 H 8.013646 9.066612 7.365457 6.828969 5.266881 30 H 0.968918 5.622774 6.366760 3.695429 8.947279 31 H 4.819408 0.969693 3.628443 3.478918 7.799757 32 H 6.164052 3.606133 0.984913 3.947771 3.259988 21 22 23 24 25 21 H 0.000000 22 H 4.921214 0.000000 23 H 3.576151 1.780655 0.000000 24 H 4.274013 2.502576 3.053019 0.000000 25 H 5.463699 2.506370 2.928202 2.771261 0.000000 26 H 4.033163 3.425977 2.353027 3.762258 2.407386 27 H 3.439614 5.039707 4.244649 3.580675 3.924799 28 H 6.203982 9.765720 8.016653 9.766959 9.440353 29 H 4.880299 8.870128 7.117199 8.805438 8.902232 30 H 4.036499 2.373064 2.306159 3.456679 4.627465 31 H 5.972315 3.895519 4.542586 2.428092 2.322303 32 H 5.075679 5.534903 4.605839 5.135252 3.748242 26 27 28 29 30 26 H 0.000000 27 H 3.038722 0.000000 28 H 7.054349 7.164064 0.000000 29 H 6.590803 6.547507 1.743030 0.000000 30 H 4.603484 5.705096 9.353941 8.127065 0.000000 31 H 4.051163 3.706432 10.508246 9.890722 5.651714 32 H 2.308104 2.723992 6.650357 6.616647 6.749962 31 32 31 H 0.000000 32 H 4.555663 0.000000 Framework group C1[X(C10H13N5O4)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.967699 -1.808806 0.425092 2 6 0 0.634043 1.687348 -0.736173 3 6 0 -3.113622 1.381380 1.136945 4 6 0 2.451869 0.741471 -0.179177 5 6 0 3.759289 0.344510 0.171196 6 6 0 1.485628 -0.268556 -0.184148 7 6 0 -3.087455 0.424937 -0.051725 8 6 0 -2.947179 -1.065151 0.315482 9 6 0 -1.421423 -1.217891 0.383016 10 6 0 -0.984181 -0.296925 -0.784569 11 7 0 4.785496 1.223854 0.241810 12 7 0 3.993826 -0.949957 0.464394 13 7 0 1.687929 -1.564630 0.117622 14 7 0 1.901196 1.961542 -0.525089 15 7 0 0.310584 0.355737 -0.538686 16 8 0 -3.305721 2.691011 0.626317 17 8 0 -3.421681 -1.903507 -0.724460 18 8 0 -0.996668 -2.540961 0.282402 19 8 0 -1.964621 0.707358 -0.914608 20 1 0 3.206785 -2.839314 0.676995 21 1 0 -0.129899 2.396072 -1.020000 22 1 0 -3.937155 1.083912 1.808671 23 1 0 -2.173153 1.303094 1.703852 24 1 0 -3.991264 0.602315 -0.646533 25 1 0 -3.422336 -1.310542 1.276275 26 1 0 -1.082395 -0.746515 1.321644 27 1 0 -0.910896 -0.882034 -1.709206 28 1 0 5.719286 0.863643 0.368558 29 1 0 4.657428 2.163747 -0.100848 30 1 0 -3.252867 3.312921 1.367422 31 1 0 -4.382941 -1.790093 -0.782938 32 1 0 -0.012302 -2.508123 0.282902 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7336277 0.2448092 0.1970186 311 basis functions, 584 primitive gaussians, 311 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1520.0217961471 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -963.513388351 A.U. after 9 cycles Convg = 0.3495D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000348487 RMS 0.000071583 Step number 23 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.67D+00 RLast= 2.92D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00117 0.00182 0.00239 0.00373 0.00574 Eigenvalues --- 0.01090 0.01375 0.01659 0.01782 0.02127 Eigenvalues --- 0.02154 0.02242 0.02319 0.02393 0.02859 Eigenvalues --- 0.02952 0.03091 0.03475 0.04111 0.04199 Eigenvalues --- 0.05068 0.05201 0.05337 0.05406 0.05579 Eigenvalues --- 0.05647 0.05938 0.06011 0.06121 0.06768 Eigenvalues --- 0.07287 0.07734 0.08958 0.10061 0.11033 Eigenvalues --- 0.13721 0.14135 0.15634 0.15985 0.15995 Eigenvalues --- 0.16002 0.16027 0.16093 0.16304 0.16652 Eigenvalues --- 0.18185 0.19626 0.20650 0.22185 0.23414 Eigenvalues --- 0.23785 0.24420 0.24974 0.25027 0.25492 Eigenvalues --- 0.26170 0.27659 0.27883 0.28572 0.33887 Eigenvalues --- 0.34118 0.34290 0.34409 0.34545 0.34721 Eigenvalues --- 0.36120 0.39063 0.39144 0.40102 0.40921 Eigenvalues --- 0.41298 0.41609 0.43150 0.43267 0.44185 Eigenvalues --- 0.47613 0.49872 0.50590 0.51120 0.51310 Eigenvalues --- 0.51328 0.52065 0.53049 0.53543 0.54781 Eigenvalues --- 0.55482 0.61180 0.63439 0.64103 0.93023 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.335 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.45220 -1.45220 Cosine: 0.542 > 0.500 Length: 1.848 GDIIS step was calculated using 2 of the last 23 vectors. Iteration 1 RMS(Cart)= 0.00738146 RMS(Int)= 0.00005226 Iteration 2 RMS(Cart)= 0.00003787 RMS(Int)= 0.00004215 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004215 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52977 -0.00000 -0.00001 0.00000 -0.00001 2.52976 R2 2.52967 0.00007 0.00010 0.00007 0.00017 2.52984 R3 2.05500 0.00012 -0.00012 0.00010 -0.00003 2.05497 R4 2.48225 0.00014 -0.00001 0.00017 0.00016 2.48241 R5 2.61631 -0.00011 -0.00033 -0.00022 -0.00055 2.61576 R6 2.04095 0.00012 0.00003 0.00009 0.00012 2.04107 R7 2.88355 -0.00003 -0.00028 -0.00008 -0.00036 2.88319 R8 2.68100 0.00005 0.00005 -0.00000 0.00005 2.68105 R9 2.08548 -0.00000 0.00000 -0.00002 -0.00002 2.08546 R10 2.08041 -0.00002 -0.00000 -0.00002 -0.00002 2.08039 R11 2.66558 0.00001 -0.00021 -0.00004 -0.00025 2.66533 R12 2.64143 0.00020 0.00020 0.00026 0.00046 2.64189 R13 2.61266 -0.00013 0.00007 -0.00014 -0.00007 2.61259 R14 2.55731 0.00035 0.00104 0.00036 0.00141 2.55871 R15 2.54701 -0.00001 -0.00011 -0.00005 -0.00016 2.54685 R16 2.54363 0.00002 0.00009 0.00001 0.00010 2.54373 R17 2.60218 -0.00001 -0.00002 -0.00013 -0.00015 2.60203 R18 2.91219 0.00014 0.00073 0.00029 0.00102 2.91321 R19 2.72873 -0.00015 -0.00003 -0.00036 -0.00039 2.72834 R20 2.07193 0.00001 0.00002 0.00005 0.00007 2.07200 R21 2.90048 0.00000 0.00057 0.00010 0.00068 2.90116 R22 2.67880 -0.00023 -0.00054 -0.00045 -0.00098 2.67782 R23 2.07794 -0.00001 0.00003 0.00004 0.00007 2.07800 R24 2.92914 0.00019 -0.00035 0.00018 -0.00017 2.92898 R25 2.63280 -0.00010 0.00022 -0.00012 0.00011 2.63291 R26 2.08570 0.00009 -0.00021 0.00012 -0.00009 2.08560 R27 2.77915 0.00006 0.00078 0.00019 0.00097 2.78011 R28 2.66361 -0.00006 -0.00064 -0.00025 -0.00089 2.66272 R29 2.07240 -0.00002 -0.00002 -0.00005 -0.00007 2.07233 R30 1.90645 0.00015 0.00024 0.00012 0.00035 1.90680 R31 1.90592 0.00014 0.00025 0.00011 0.00037 1.90629 R32 1.83099 0.00000 -0.00002 -0.00001 -0.00003 1.83096 R33 1.83245 -0.00002 -0.00005 0.00001 -0.00004 1.83242 R34 1.86122 -0.00010 0.00001 -0.00013 -0.00012 1.86110 A1 2.24276 -0.00002 0.00008 -0.00009 -0.00001 2.24275 A2 2.01821 0.00001 -0.00002 0.00005 0.00003 2.01824 A3 2.02222 0.00001 -0.00006 0.00004 -0.00002 2.02220 A4 1.98583 0.00006 0.00015 -0.00001 0.00014 1.98598 A5 2.19889 -0.00003 -0.00018 -0.00008 -0.00026 2.19863 A6 2.09830 -0.00003 0.00002 0.00010 0.00012 2.09842 A7 1.87607 0.00011 0.00009 0.00023 0.00032 1.87639 A8 1.89441 -0.00003 0.00027 -0.00019 0.00008 1.89449 A9 1.91975 -0.00007 -0.00033 -0.00011 -0.00044 1.91931 A10 1.94642 -0.00004 0.00005 -0.00017 -0.00012 1.94630 A11 1.94620 0.00000 -0.00001 0.00024 0.00022 1.94643 A12 1.88061 0.00002 -0.00006 -0.00002 -0.00008 1.88053 A13 2.02445 -0.00003 0.00023 -0.00015 0.00008 2.02453 A14 2.31811 0.00002 -0.00017 0.00013 -0.00004 2.31807 A15 1.94062 0.00000 -0.00005 0.00002 -0.00004 1.94058 A16 2.13290 0.00001 0.00003 -0.00000 0.00002 2.13292 A17 2.07785 0.00005 -0.00009 0.00012 0.00003 2.07788 A18 2.07232 -0.00006 0.00004 -0.00013 -0.00009 2.07223 A19 2.20320 -0.00006 -0.00021 0.00003 -0.00018 2.20302 A20 1.83713 -0.00002 -0.00007 -0.00011 -0.00018 1.83695 A21 2.24275 0.00008 0.00027 0.00009 0.00037 2.24311 A22 2.00646 -0.00014 -0.00008 -0.00074 -0.00082 2.00564 A23 1.93504 0.00003 0.00013 0.00019 0.00032 1.93536 A24 1.88290 0.00009 0.00031 0.00056 0.00088 1.88378 A25 1.83457 0.00003 -0.00032 -0.00008 -0.00041 1.83416 A26 1.93985 -0.00001 -0.00017 -0.00004 -0.00021 1.93964 A27 1.85998 0.00001 0.00013 0.00015 0.00028 1.86026 A28 1.76929 -0.00000 -0.00031 -0.00006 -0.00038 1.76891 A29 1.94612 0.00001 0.00010 0.00017 0.00027 1.94639 A30 1.96563 -0.00002 0.00001 -0.00029 -0.00028 1.96535 A31 1.88196 -0.00003 0.00032 0.00006 0.00038 1.88234 A32 1.94862 0.00000 -0.00050 -0.00021 -0.00070 1.94792 A33 1.94377 0.00003 0.00032 0.00031 0.00063 1.94440 A34 1.76007 -0.00005 0.00031 0.00010 0.00041 1.76048 A35 1.97620 -0.00004 0.00028 0.00010 0.00038 1.97658 A36 1.87577 -0.00000 -0.00015 -0.00009 -0.00024 1.87553 A37 2.00848 0.00015 -0.00104 0.00024 -0.00081 2.00768 A38 1.87570 -0.00004 0.00101 -0.00011 0.00090 1.87660 A39 1.95341 -0.00003 -0.00028 -0.00023 -0.00051 1.95290 A40 1.96718 0.00008 -0.00024 -0.00036 -0.00060 1.96659 A41 1.87194 -0.00000 0.00051 0.00005 0.00057 1.87251 A42 1.91447 0.00005 -0.00049 0.00050 0.00001 1.91448 A43 1.88769 -0.00010 0.00031 -0.00009 0.00022 1.88791 A44 1.89538 -0.00003 -0.00036 -0.00006 -0.00042 1.89496 A45 1.92713 -0.00001 0.00030 -0.00006 0.00024 1.92737 A46 2.06740 0.00001 -0.00269 -0.00032 -0.00333 2.06407 A47 2.08464 -0.00001 -0.00309 -0.00034 -0.00374 2.08089 A48 2.08628 -0.00003 -0.00332 -0.00043 -0.00408 2.08220 A49 2.06734 0.00001 0.00004 0.00005 0.00009 2.06743 A50 1.95068 0.00005 -0.00006 0.00004 -0.00002 1.95066 A51 1.81340 -0.00004 -0.00009 -0.00004 -0.00013 1.81327 A52 1.84774 -0.00001 0.00005 0.00015 0.00020 1.84793 A53 2.22519 -0.00028 -0.00003 -0.00011 -0.00014 2.22505 A54 2.20572 0.00029 0.00011 0.00029 0.00040 2.20612 A55 1.88580 -0.00001 0.00016 -0.00015 0.00002 1.88582 A56 1.88272 0.00014 0.00044 0.00039 0.00083 1.88355 A57 1.84731 0.00001 -0.00124 -0.00010 -0.00135 1.84597 A58 1.92452 0.00005 0.00016 0.00022 0.00038 1.92490 D1 0.00708 0.00003 0.00011 0.00039 0.00050 0.00758 D2 -3.13360 -0.00002 0.00016 0.00007 0.00024 -3.13336 D3 0.00468 -0.00003 0.00053 -0.00041 0.00012 0.00480 D4 -3.13783 0.00002 0.00047 -0.00009 0.00038 -3.13745 D5 0.00906 0.00001 0.00017 -0.00030 -0.00013 0.00892 D6 3.13133 -0.00001 -0.00050 0.00031 -0.00020 3.13113 D7 -0.01179 -0.00001 -0.00073 0.00111 0.00038 -0.01140 D8 -3.05552 -0.00008 -0.00215 -0.00253 -0.00467 -3.06020 D9 -3.13528 0.00001 -0.00009 0.00054 0.00045 -3.13484 D10 0.10416 -0.00006 -0.00152 -0.00309 -0.00461 0.09955 D11 -3.09715 0.00001 -0.00088 0.00153 0.00065 -3.09650 D12 1.10859 0.00005 -0.00050 0.00200 0.00150 1.11009 D13 -0.92193 -0.00003 -0.00091 0.00139 0.00048 -0.92145 D14 -0.98955 0.00001 -0.00062 0.00135 0.00073 -0.98882 D15 -3.06700 0.00005 -0.00024 0.00183 0.00159 -3.06541 D16 1.18567 -0.00002 -0.00065 0.00121 0.00057 1.18623 D17 1.06401 -0.00002 -0.00073 0.00116 0.00043 1.06444 D18 -1.01344 0.00002 -0.00034 0.00163 0.00129 -1.01215 D19 -3.04396 -0.00006 -0.00075 0.00102 0.00027 -3.04369 D20 -3.06390 0.00005 -0.00017 0.00315 0.00298 -3.06091 D21 1.14480 0.00004 -0.00058 0.00333 0.00275 1.14755 D22 -0.95848 0.00004 -0.00052 0.00330 0.00278 -0.95570 D23 -3.11837 -0.00000 0.00217 0.00017 0.00234 -3.11603 D24 0.00653 -0.00002 0.00059 -0.00064 -0.00005 0.00649 D25 0.01676 0.00002 0.00343 0.00031 0.00374 0.02051 D26 -3.14152 -0.00000 0.00186 -0.00051 0.00135 -3.14017 D27 0.00618 0.00002 0.00009 0.00065 0.00074 0.00692 D28 3.13255 0.00003 0.00010 0.00140 0.00150 3.13406 D29 -3.13033 0.00000 -0.00090 0.00054 -0.00036 -3.13069 D30 -0.00395 0.00001 -0.00089 0.00129 0.00040 -0.00355 D31 -3.13830 -0.00004 -0.00076 -0.00076 -0.00152 -3.13981 D32 -0.00293 -0.00002 0.00046 -0.00063 -0.00017 -0.00310 D33 -2.99252 0.00001 0.01665 0.00052 0.01711 -2.97540 D34 -0.16950 -0.00011 -0.01654 -0.00333 -0.01981 -0.18932 D35 0.16572 0.00003 0.01822 0.00133 0.01949 0.18521 D36 2.98873 -0.00009 -0.01496 -0.00252 -0.01743 2.97129 D37 -0.01250 0.00000 -0.00069 0.00019 -0.00051 -0.01301 D38 3.11298 -0.00001 -0.00221 -0.00060 -0.00281 3.11017 D39 -0.01134 0.00001 -0.00061 -0.00014 -0.00076 -0.01209 D40 -3.13416 -0.00000 -0.00062 -0.00107 -0.00169 -3.13585 D41 0.00888 -0.00000 0.00093 -0.00138 -0.00045 0.00843 D42 3.05404 0.00003 0.00232 0.00217 0.00449 3.05854 D43 3.13478 0.00001 0.00094 -0.00061 0.00033 3.13511 D44 -0.10324 0.00004 0.00233 0.00295 0.00527 -0.09796 D45 -1.52795 -0.00000 0.00094 0.00048 0.00143 -1.52653 D46 2.75659 0.00002 0.00070 0.00038 0.00108 2.75767 D47 0.55662 -0.00001 0.00018 0.00007 0.00024 0.55687 D48 0.60468 -0.00003 0.00082 0.00022 0.00104 0.60572 D49 -1.39397 -0.00001 0.00058 0.00012 0.00069 -1.39327 D50 2.68926 -0.00004 0.00006 -0.00020 -0.00015 2.68911 D51 2.61021 -0.00001 0.00072 0.00033 0.00104 2.61125 D52 0.61156 0.00001 0.00047 0.00023 0.00070 0.61226 D53 -1.58841 -0.00002 -0.00005 -0.00009 -0.00014 -1.58855 D54 1.87584 -0.00009 -0.00279 -0.00171 -0.00450 1.87134 D55 -0.30242 0.00005 -0.00256 -0.00087 -0.00343 -0.30585 D56 -2.36273 0.00004 -0.00227 -0.00085 -0.00312 -2.36585 D57 -0.65189 0.00006 0.00084 0.00044 0.00128 -0.65061 D58 -2.80724 -0.00007 0.00175 0.00004 0.00179 -2.80545 D59 1.30951 -0.00000 0.00203 0.00033 0.00237 1.31188 D60 1.39405 0.00006 0.00094 0.00062 0.00156 1.39561 D61 -0.76130 -0.00007 0.00185 0.00022 0.00207 -0.75923 D62 -2.92774 -0.00000 0.00213 0.00051 0.00264 -2.92510 D63 -2.74855 0.00008 0.00124 0.00091 0.00215 -2.74639 D64 1.37929 -0.00005 0.00215 0.00051 0.00266 1.38195 D65 -0.78715 0.00002 0.00243 0.00080 0.00324 -0.78391 D66 -1.18868 0.00008 0.00050 0.00787 0.00836 -1.18031 D67 -3.11635 0.00009 0.00064 0.00783 0.00847 -3.10788 D68 1.02327 0.00008 0.00084 0.00785 0.00870 1.03197 D69 2.57770 -0.00007 -0.00163 -0.00119 -0.00283 2.57487 D70 0.50200 0.00000 -0.00220 -0.00091 -0.00311 0.49889 D71 -1.59138 -0.00002 -0.00259 -0.00116 -0.00375 -1.59512 D72 -1.57255 -0.00007 -0.00162 -0.00088 -0.00251 -1.57506 D73 2.63493 -0.00000 -0.00219 -0.00060 -0.00280 2.63214 D74 0.54156 -0.00002 -0.00258 -0.00085 -0.00343 0.53813 D75 0.61624 -0.00004 -0.00193 -0.00110 -0.00304 0.61321 D76 -1.45945 0.00004 -0.00251 -0.00082 -0.00333 -1.46278 D77 2.73035 0.00002 -0.00289 -0.00107 -0.00396 2.72639 D78 3.08351 0.00003 0.00793 0.00076 0.00869 3.09220 D79 1.07167 0.00001 0.00805 0.00039 0.00844 1.08012 D80 -1.07623 -0.00003 0.00773 0.00055 0.00827 -1.06796 D81 -2.34139 0.00007 -0.00663 0.00343 -0.00319 -2.34458 D82 0.91719 0.00000 -0.00832 -0.00090 -0.00922 0.90797 D83 -0.27489 0.00005 -0.00593 0.00323 -0.00270 -0.27759 D84 2.98370 -0.00001 -0.00763 -0.00110 -0.00873 2.97497 D85 1.81684 -0.00003 -0.00560 0.00308 -0.00252 1.81432 D86 -1.20776 -0.00009 -0.00730 -0.00125 -0.00855 -1.21631 D87 -0.12895 -0.00003 0.00302 0.00114 0.00417 -0.12479 D88 -2.25520 -0.00007 0.00284 0.00159 0.00443 -2.25077 D89 1.95633 0.00003 0.00291 0.00174 0.00466 1.96098 Item Value Threshold Converged? Maximum Force 0.000348 0.002500 YES RMS Force 0.000072 0.001667 YES Maximum Displacement 0.024105 0.010000 NO RMS Displacement 0.007387 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.360805 0.000000 3 C 6.889240 4.195964 0.000000 4 C 2.671161 2.123471 5.741902 0.000000 5 C 2.308199 3.520278 7.002286 1.410430 0.000000 6 C 2.222732 2.203383 5.050086 1.398026 2.381676 7 C 6.466220 3.987482 1.525720 5.545153 6.845166 8 C 5.957803 4.637703 2.585742 5.711709 6.850396 9 C 4.423557 3.731185 3.190407 4.374086 5.411433 10 C 4.401718 2.561039 3.320593 3.641017 4.881899 11 N 3.541084 4.290594 7.935215 2.420411 1.354012 12 N 1.338692 4.436515 7.494267 2.377383 1.347735 13 N 1.338736 3.523458 5.712072 2.447559 2.817586 14 N 4.031816 1.313636 5.305443 1.382521 2.559531 15 N 3.560237 1.384198 3.941998 2.205235 3.520920 16 O 7.710581 4.283371 1.418749 6.120439 7.444738 17 O 6.495217 5.418311 3.787817 6.466610 7.579732 18 O 4.032550 4.645474 4.537427 4.783106 5.563442 19 O 5.696283 2.783701 2.446037 4.477396 5.836949 20 H 1.087443 5.394964 7.598988 3.758294 3.270712 21 H 5.418886 1.080089 3.819991 3.179606 4.555434 22 H 7.595459 5.261378 1.103577 6.685482 7.885722 23 H 6.123510 3.732385 1.100894 5.007688 6.181488 24 H 7.440043 4.751013 2.135458 6.459191 7.794783 25 H 6.455932 5.429321 2.712365 6.383419 7.443371 26 H 4.268342 3.621633 2.946808 4.110853 5.084941 27 H 4.528578 3.150929 4.250837 4.038627 5.185797 28 H 3.834994 5.266965 8.867030 3.313729 2.036020 29 H 4.347202 4.100086 7.896620 2.624247 2.045672 30 H 8.093603 4.700815 1.950242 6.427946 7.686833 31 H 7.451022 6.101621 3.916958 7.312410 8.470734 32 H 3.063297 4.367579 5.043778 4.105405 4.730616 6 7 8 9 10 6 C 0.000000 7 C 4.622967 0.000000 8 C 4.528379 1.541604 0.000000 9 C 3.106622 2.380148 1.535226 0.000000 10 C 2.542548 2.341098 2.378349 1.549947 0.000000 11 N 3.647490 7.913058 8.060704 6.668154 6.055782 12 N 2.678878 7.226043 6.938819 5.417631 5.174526 13 N 1.346085 5.171431 4.662133 3.134520 3.093033 14 N 2.294106 5.238038 5.775544 4.686656 3.673879 15 N 1.376934 3.431859 3.655242 2.514941 1.471173 16 O 5.680156 2.375532 3.786207 4.345709 4.037038 17 O 5.202615 2.446876 1.417040 2.387178 2.921717 18 O 3.396749 3.644432 2.446796 1.393275 2.484146 19 O 3.658854 1.443775 2.370631 2.384475 1.409052 20 H 3.211427 7.122296 6.409870 4.907098 5.116115 21 H 3.226219 3.684695 4.660429 4.088616 2.834907 22 H 5.920616 2.148675 2.796929 3.693710 4.162973 23 H 4.390578 2.164949 2.851373 2.940865 3.183696 24 H 5.563095 1.096454 2.190337 3.313741 3.142522 25 H 5.219072 2.211103 1.099633 2.193045 3.349360 26 H 3.006382 2.699261 2.142829 1.103653 2.156470 27 H 2.909629 3.033813 2.879976 2.179541 1.096630 28 H 4.415774 8.821649 8.874263 7.433932 6.899219 29 H 3.996624 7.933300 8.269178 6.970353 6.191946 30 H 6.124124 3.222025 4.512843 4.983089 4.772444 31 H 6.091692 2.665170 1.947771 3.234227 3.710870 32 H 2.735248 4.262969 3.270675 1.912278 2.642554 11 12 13 14 15 11 N 0.000000 12 N 2.324670 0.000000 13 N 4.170445 2.411554 0.000000 14 N 3.074607 3.719328 3.590734 0.000000 15 N 4.625197 4.034445 2.452871 2.260203 0.000000 16 O 8.217181 8.144875 6.570574 5.373444 4.455041 17 O 8.838243 7.572792 5.192062 6.582729 4.368766 18 O 6.900147 5.240195 2.859677 5.415436 3.282823 19 O 6.868168 6.335992 4.423088 4.083223 2.332932 20 H 4.381249 2.057747 2.060307 5.118336 4.480607 21 H 5.208668 5.513825 4.504064 2.135196 2.141975 22 H 8.844427 8.278353 6.428545 6.338127 4.901466 23 H 7.090102 6.660188 5.046506 4.678145 3.469147 24 H 8.840288 8.207118 6.124664 6.046538 4.309977 25 H 8.643089 7.459167 5.237856 6.499026 4.471009 26 H 6.274403 5.139787 3.116476 4.430269 2.571608 27 H 6.383657 5.370159 3.254458 4.171844 2.096352 28 H 1.009038 2.504082 4.711570 4.070540 5.506006 29 H 1.008765 3.231781 4.769884 2.795269 4.726779 30 H 8.357945 8.434462 7.038699 5.639824 4.999418 31 H 9.704751 8.511453 6.142892 7.320883 5.165319 32 H 6.079630 4.301937 1.950695 4.930480 2.998978 16 17 18 19 20 16 O 0.000000 17 O 4.790861 0.000000 18 O 5.728885 2.702102 0.000000 19 O 2.848702 2.995375 3.593546 0.000000 20 H 8.531512 6.842084 4.230783 6.468992 0.000000 21 H 3.590331 5.424135 5.180086 2.497130 6.436054 22 H 2.092640 3.950082 4.909533 3.383469 8.210299 23 H 2.090648 4.210375 4.261856 2.692542 6.846639 24 H 2.541025 2.571495 4.440142 2.047049 8.085335 25 H 4.055032 2.086767 2.897132 3.315942 6.819073 26 H 4.153035 3.315854 2.075092 2.811884 4.801254 27 H 4.895077 2.888915 2.591575 2.065619 5.151847 28 H 9.198275 9.613614 7.528862 7.790343 4.484443 29 H 8.003052 9.067229 7.364508 6.828326 5.265116 30 H 0.968903 5.623090 6.365058 3.695468 8.928125 31 H 4.816703 0.969672 3.630611 3.473626 7.802627 32 H 6.162071 3.608659 0.984849 3.948690 3.258256 21 22 23 24 25 21 H 0.000000 22 H 4.922208 0.000000 23 H 3.577157 1.780583 0.000000 24 H 4.274441 2.503445 3.053140 0.000000 25 H 5.465642 2.504714 2.927333 2.771471 0.000000 26 H 4.039122 3.423368 2.351332 3.763481 2.405823 27 H 3.436470 5.039554 4.240938 3.584402 3.926926 28 H 6.202298 9.748890 7.998388 9.763000 9.431875 29 H 4.879543 8.857091 7.102882 8.802497 8.896012 30 H 4.035287 2.373986 2.305443 3.458040 4.626743 31 H 5.968459 3.895611 4.541092 2.423546 2.326047 32 H 5.078144 5.530071 4.599641 5.136607 3.746581 26 27 28 29 30 26 H 0.000000 27 H 3.038525 0.000000 28 H 7.046238 7.164593 0.000000 29 H 6.586108 6.546957 1.741282 0.000000 30 H 4.602029 5.703393 9.333125 8.109936 0.000000 31 H 4.051563 3.707990 10.506423 9.888023 5.650133 32 H 2.303551 2.726306 6.649572 6.616352 6.745145 31 32 31 H 0.000000 32 H 4.559127 0.000000 Framework group C1[X(C10H13N5O4)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.962707 -1.809628 0.431354 2 6 0 0.634754 1.684550 -0.746769 3 6 0 -3.099928 1.384247 1.142169 4 6 0 2.450130 0.739397 -0.180884 5 6 0 3.756334 0.342450 0.173485 6 6 0 1.482988 -0.270102 -0.185759 7 6 0 -3.084720 0.428995 -0.047404 8 6 0 -2.946946 -1.062128 0.318814 9 6 0 -1.420908 -1.218884 0.378426 10 6 0 -0.986628 -0.297417 -0.789750 11 7 0 4.782975 1.222192 0.247054 12 7 0 3.989333 -0.951367 0.470362 13 7 0 1.683688 -1.565457 0.120382 14 7 0 1.901439 1.958730 -0.532352 15 7 0 0.309829 0.354019 -0.546480 16 8 0 -3.291830 2.695097 0.634534 17 8 0 -3.429362 -1.898778 -0.718150 18 8 0 -0.999488 -2.542708 0.273021 19 8 0 -1.966244 0.707380 -0.916886 20 1 0 3.200558 -2.839602 0.686528 21 1 0 -0.127746 2.393085 -1.035149 22 1 0 -3.919538 1.088481 1.819401 23 1 0 -2.155719 1.302260 1.702273 24 1 0 -3.991644 0.609167 -0.636673 25 1 0 -3.417004 -1.305860 1.282574 26 1 0 -1.076339 -0.750779 1.316616 27 1 0 -0.915644 -0.882064 -1.714815 28 1 0 5.716992 0.857999 0.361651 29 1 0 4.657997 2.156215 -0.112929 30 1 0 -3.229330 3.316139 1.375596 31 1 0 -4.389594 -1.777355 -0.777100 32 1 0 -0.015147 -2.511309 0.277022 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7326569 0.2451578 0.1973194 311 basis functions, 584 primitive gaussians, 311 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1520.2861065196 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -963.513395945 A.U. after 10 cycles Convg = 0.9155D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000455112 RMS 0.000076741 Step number 24 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.34D+00 RLast= 5.03D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00129 0.00214 0.00244 0.00364 0.00527 Eigenvalues --- 0.00914 0.01359 0.01661 0.01789 0.02126 Eigenvalues --- 0.02141 0.02241 0.02317 0.02393 0.02784 Eigenvalues --- 0.02963 0.03097 0.03490 0.04100 0.04220 Eigenvalues --- 0.05059 0.05196 0.05328 0.05387 0.05596 Eigenvalues --- 0.05724 0.05939 0.06012 0.06132 0.06551 Eigenvalues --- 0.07238 0.07705 0.08920 0.10048 0.11028 Eigenvalues --- 0.13721 0.14284 0.15570 0.15807 0.15986 Eigenvalues --- 0.16002 0.16014 0.16033 0.16355 0.16672 Eigenvalues --- 0.18378 0.19613 0.20598 0.22063 0.23410 Eigenvalues --- 0.23776 0.24266 0.24968 0.25023 0.26135 Eigenvalues --- 0.26186 0.27622 0.28204 0.28554 0.33885 Eigenvalues --- 0.34142 0.34239 0.34390 0.34548 0.34719 Eigenvalues --- 0.37003 0.38951 0.39133 0.40069 0.40768 Eigenvalues --- 0.41317 0.41510 0.43108 0.43271 0.44204 Eigenvalues --- 0.47098 0.49888 0.50533 0.51139 0.51307 Eigenvalues --- 0.51334 0.51784 0.53021 0.53546 0.54917 Eigenvalues --- 0.55539 0.61166 0.63102 0.63644 0.91564 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.293 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.32157 -0.32157 Cosine: 0.580 > 0.500 Length: 1.726 GDIIS step was calculated using 2 of the last 24 vectors. Iteration 1 RMS(Cart)= 0.00220460 RMS(Int)= 0.00001079 Iteration 2 RMS(Cart)= 0.00000583 RMS(Int)= 0.00000970 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000970 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52976 -0.00002 -0.00000 -0.00000 -0.00000 2.52976 R2 2.52984 -0.00000 0.00005 0.00003 0.00008 2.52993 R3 2.05497 0.00013 -0.00001 0.00019 0.00018 2.05515 R4 2.48241 0.00007 0.00005 0.00013 0.00018 2.48260 R5 2.61576 0.00003 -0.00018 -0.00004 -0.00022 2.61554 R6 2.04107 0.00008 0.00004 0.00013 0.00016 2.04124 R7 2.88319 0.00006 -0.00012 -0.00001 -0.00013 2.88307 R8 2.68105 0.00002 0.00002 0.00004 0.00006 2.68111 R9 2.08546 -0.00000 -0.00001 0.00001 0.00000 2.08546 R10 2.08039 -0.00003 -0.00001 -0.00007 -0.00008 2.08031 R11 2.66533 0.00002 -0.00008 0.00004 -0.00004 2.66529 R12 2.64189 0.00014 0.00015 0.00020 0.00035 2.64224 R13 2.61259 -0.00013 -0.00002 -0.00014 -0.00017 2.61242 R14 2.55871 0.00025 0.00045 0.00017 0.00062 2.55933 R15 2.54685 -0.00004 -0.00005 -0.00001 -0.00006 2.54679 R16 2.54373 -0.00005 0.00003 -0.00005 -0.00002 2.54371 R17 2.60203 0.00011 -0.00005 -0.00007 -0.00011 2.60191 R18 2.91321 -0.00000 0.00033 0.00026 0.00059 2.91380 R19 2.72834 -0.00009 -0.00013 -0.00021 -0.00033 2.72801 R20 2.07200 -0.00002 0.00002 0.00002 0.00004 2.07204 R21 2.90116 -0.00014 0.00022 -0.00013 0.00009 2.90125 R22 2.67782 -0.00004 -0.00032 -0.00021 -0.00053 2.67729 R23 2.07800 -0.00000 0.00002 0.00002 0.00004 2.07805 R24 2.92898 0.00029 -0.00005 0.00038 0.00033 2.92931 R25 2.63291 -0.00009 0.00004 -0.00023 -0.00020 2.63271 R26 2.08560 0.00006 -0.00003 0.00019 0.00017 2.08577 R27 2.78011 -0.00000 0.00031 -0.00014 0.00017 2.78029 R28 2.66272 0.00010 -0.00029 0.00007 -0.00021 2.66251 R29 2.07233 -0.00002 -0.00002 -0.00003 -0.00006 2.07227 R30 1.90680 0.00014 0.00011 0.00011 0.00023 1.90703 R31 1.90629 0.00014 0.00012 0.00010 0.00022 1.90651 R32 1.83096 0.00001 -0.00001 0.00001 -0.00000 1.83096 R33 1.83242 -0.00000 -0.00001 -0.00001 -0.00002 1.83239 R34 1.86110 -0.00005 -0.00004 -0.00011 -0.00015 1.86094 A1 2.24275 -0.00003 -0.00000 -0.00005 -0.00005 2.24270 A2 2.01824 0.00002 0.00001 0.00003 0.00004 2.01828 A3 2.02220 0.00001 -0.00001 0.00002 0.00001 2.02221 A4 1.98598 0.00006 0.00005 0.00002 0.00006 1.98604 A5 2.19863 -0.00003 -0.00008 0.00001 -0.00008 2.19855 A6 2.09842 -0.00003 0.00004 -0.00003 0.00001 2.09843 A7 1.87639 0.00007 0.00010 0.00034 0.00044 1.87683 A8 1.89449 -0.00002 0.00003 -0.00004 -0.00002 1.89447 A9 1.91931 -0.00004 -0.00014 -0.00034 -0.00048 1.91884 A10 1.94630 -0.00002 -0.00004 -0.00002 -0.00006 1.94624 A11 1.94643 -0.00001 0.00007 0.00005 0.00012 1.94655 A12 1.88053 0.00002 -0.00003 -0.00000 -0.00003 1.88050 A13 2.02453 -0.00002 0.00003 -0.00019 -0.00016 2.02437 A14 2.31807 -0.00000 -0.00001 0.00018 0.00017 2.31823 A15 1.94058 0.00002 -0.00001 0.00001 -0.00000 1.94058 A16 2.13292 0.00000 0.00001 0.00002 0.00003 2.13295 A17 2.07788 0.00006 0.00001 0.00012 0.00013 2.07801 A18 2.07223 -0.00006 -0.00003 -0.00013 -0.00016 2.07207 A19 2.20302 -0.00010 -0.00006 0.00008 0.00002 2.20304 A20 1.83695 -0.00000 -0.00006 -0.00002 -0.00008 1.83687 A21 2.24311 0.00011 0.00012 -0.00006 0.00005 2.24317 A22 2.00564 -0.00010 -0.00026 -0.00054 -0.00081 2.00484 A23 1.93536 0.00002 0.00010 -0.00001 0.00009 1.93545 A24 1.88378 0.00004 0.00028 0.00020 0.00048 1.88426 A25 1.83416 0.00007 -0.00013 0.00038 0.00025 1.83441 A26 1.93964 0.00001 -0.00007 -0.00022 -0.00028 1.93935 A27 1.86026 -0.00003 0.00009 0.00025 0.00034 1.86060 A28 1.76891 0.00007 -0.00012 0.00018 0.00006 1.76897 A29 1.94639 0.00004 0.00009 0.00021 0.00030 1.94669 A30 1.96535 -0.00006 -0.00009 -0.00016 -0.00025 1.96509 A31 1.88234 -0.00007 0.00012 -0.00033 -0.00021 1.88213 A32 1.94792 0.00000 -0.00023 -0.00004 -0.00027 1.94765 A33 1.94440 0.00002 0.00020 0.00013 0.00033 1.94473 A34 1.76048 -0.00004 0.00013 0.00001 0.00014 1.76062 A35 1.97658 -0.00009 0.00012 -0.00019 -0.00006 1.97651 A36 1.87553 0.00001 -0.00008 -0.00019 -0.00027 1.87526 A37 2.00768 0.00020 -0.00026 0.00090 0.00064 2.00831 A38 1.87660 -0.00007 0.00029 -0.00057 -0.00028 1.87632 A39 1.95290 -0.00001 -0.00016 -0.00003 -0.00019 1.95271 A40 1.96659 0.00017 -0.00019 0.00013 -0.00006 1.96653 A41 1.87251 -0.00004 0.00018 -0.00023 -0.00005 1.87246 A42 1.91448 0.00005 0.00000 0.00058 0.00058 1.91506 A43 1.88791 -0.00011 0.00007 -0.00032 -0.00025 1.88766 A44 1.89496 -0.00004 -0.00013 -0.00006 -0.00020 1.89476 A45 1.92737 -0.00004 0.00008 -0.00011 -0.00003 1.92734 A46 2.06407 -0.00002 -0.00107 0.00046 -0.00069 2.06338 A47 2.08089 0.00001 -0.00120 0.00062 -0.00066 2.08023 A48 2.08220 -0.00001 -0.00131 0.00054 -0.00085 2.08134 A49 2.06743 -0.00001 0.00003 0.00001 0.00004 2.06747 A50 1.95066 0.00011 -0.00001 0.00003 0.00002 1.95068 A51 1.81327 -0.00000 -0.00004 -0.00002 -0.00006 1.81321 A52 1.84793 -0.00008 0.00006 0.00002 0.00008 1.84801 A53 2.22505 -0.00037 -0.00004 -0.00031 -0.00036 2.22469 A54 2.20612 0.00046 0.00013 0.00050 0.00062 2.20674 A55 1.88582 -0.00001 0.00001 0.00006 0.00006 1.88588 A56 1.88355 0.00003 0.00027 0.00032 0.00058 1.88413 A57 1.84597 0.00010 -0.00043 0.00056 0.00013 1.84610 A58 1.92490 -0.00001 0.00012 0.00018 0.00030 1.92520 D1 0.00758 0.00002 0.00016 0.00047 0.00064 0.00822 D2 -3.13336 -0.00002 0.00008 0.00003 0.00011 -3.13325 D3 0.00480 -0.00004 0.00004 -0.00055 -0.00051 0.00428 D4 -3.13745 0.00001 0.00012 -0.00011 0.00002 -3.13743 D5 0.00892 0.00000 -0.00004 -0.00019 -0.00023 0.00869 D6 3.13113 -0.00001 -0.00006 -0.00026 -0.00032 3.13081 D7 -0.01140 -0.00001 0.00012 0.00003 0.00015 -0.01125 D8 -3.06020 -0.00006 -0.00150 -0.00234 -0.00384 -3.06403 D9 -3.13484 0.00001 0.00014 0.00009 0.00024 -3.13460 D10 0.09955 -0.00004 -0.00148 -0.00227 -0.00375 0.09580 D11 -3.09650 0.00002 0.00021 -0.00081 -0.00061 -3.09711 D12 1.11009 -0.00001 0.00048 -0.00092 -0.00044 1.10965 D13 -0.92145 -0.00000 0.00015 -0.00133 -0.00117 -0.92263 D14 -0.98882 0.00003 0.00024 -0.00066 -0.00043 -0.98925 D15 -3.06541 -0.00000 0.00051 -0.00077 -0.00026 -3.06567 D16 1.18623 0.00000 0.00018 -0.00118 -0.00099 1.18524 D17 1.06444 0.00001 0.00014 -0.00088 -0.00074 1.06370 D18 -1.01215 -0.00002 0.00041 -0.00099 -0.00057 -1.01272 D19 -3.04369 -0.00001 0.00009 -0.00139 -0.00131 -3.04500 D20 -3.06091 0.00004 0.00096 0.00391 0.00487 -3.05604 D21 1.14755 0.00004 0.00089 0.00376 0.00465 1.15220 D22 -0.95570 0.00004 0.00089 0.00375 0.00464 -0.95106 D23 -3.11603 -0.00001 0.00075 -0.00096 -0.00021 -3.11623 D24 0.00649 -0.00001 -0.00001 -0.00070 -0.00072 0.00577 D25 0.02051 0.00002 0.00120 -0.00035 0.00085 0.02136 D26 -3.14017 0.00001 0.00044 -0.00009 0.00034 -3.13982 D27 0.00692 -0.00001 0.00024 0.00064 0.00088 0.00780 D28 3.13406 0.00001 0.00048 0.00021 0.00069 3.13475 D29 -3.13069 -0.00003 -0.00012 0.00016 0.00005 -3.13064 D30 -0.00355 -0.00001 0.00013 -0.00027 -0.00014 -0.00369 D31 -3.13981 -0.00002 -0.00049 -0.00030 -0.00079 -3.14061 D32 -0.00310 0.00000 -0.00005 0.00028 0.00023 -0.00287 D33 -2.97540 -0.00002 0.00550 -0.00358 0.00192 -2.97349 D34 -0.18932 -0.00007 -0.00637 0.00145 -0.00491 -0.19422 D35 0.18521 -0.00002 0.00627 -0.00383 0.00242 0.18763 D36 2.97129 -0.00007 -0.00561 0.00119 -0.00440 2.96689 D37 -0.01301 0.00000 -0.00016 0.00022 0.00006 -0.01295 D38 3.11017 0.00000 -0.00090 0.00047 -0.00044 3.10974 D39 -0.01209 0.00003 -0.00024 -0.00005 -0.00029 -0.01238 D40 -3.13585 0.00001 -0.00054 0.00048 -0.00006 -3.13592 D41 0.00843 0.00001 -0.00014 0.00014 -0.00000 0.00842 D42 3.05854 0.00000 0.00145 0.00242 0.00387 3.06241 D43 3.13511 0.00003 0.00011 -0.00030 -0.00019 3.13492 D44 -0.09796 0.00002 0.00170 0.00198 0.00368 -0.09429 D45 -1.52653 -0.00002 0.00046 -0.00154 -0.00108 -1.52760 D46 2.75767 0.00001 0.00035 -0.00133 -0.00099 2.75668 D47 0.55687 -0.00000 0.00008 -0.00155 -0.00147 0.55539 D48 0.60572 -0.00002 0.00033 -0.00161 -0.00128 0.60444 D49 -1.39327 0.00002 0.00022 -0.00141 -0.00119 -1.39446 D50 2.68911 0.00000 -0.00005 -0.00163 -0.00167 2.68744 D51 2.61125 -0.00001 0.00034 -0.00122 -0.00088 2.61037 D52 0.61226 0.00003 0.00022 -0.00102 -0.00079 0.61146 D53 -1.58855 0.00001 -0.00005 -0.00123 -0.00128 -1.58982 D54 1.87134 -0.00001 -0.00145 0.00206 0.00061 1.87195 D55 -0.30585 0.00006 -0.00110 0.00249 0.00139 -0.30446 D56 -2.36585 0.00003 -0.00100 0.00244 0.00143 -2.36442 D57 -0.65061 0.00005 0.00041 0.00035 0.00077 -0.64984 D58 -2.80545 -0.00012 0.00058 -0.00064 -0.00006 -2.80551 D59 1.31188 -0.00004 0.00076 -0.00034 0.00043 1.31230 D60 1.39561 0.00010 0.00050 0.00055 0.00105 1.39666 D61 -0.75923 -0.00007 0.00067 -0.00045 0.00022 -0.75901 D62 -2.92510 0.00000 0.00085 -0.00014 0.00071 -2.92439 D63 -2.74639 0.00008 0.00069 0.00046 0.00115 -2.74524 D64 1.38195 -0.00009 0.00086 -0.00053 0.00032 1.38227 D65 -0.78391 -0.00002 0.00104 -0.00023 0.00081 -0.78310 D66 -1.18031 0.00009 0.00269 0.00594 0.00863 -1.17168 D67 -3.10788 0.00003 0.00272 0.00580 0.00852 -3.09936 D68 1.03197 0.00006 0.00280 0.00599 0.00879 1.04075 D69 2.57487 -0.00008 -0.00091 0.00067 -0.00024 2.57464 D70 0.49889 -0.00003 -0.00100 0.00114 0.00014 0.49902 D71 -1.59512 0.00002 -0.00120 0.00108 -0.00012 -1.59525 D72 -1.57506 -0.00012 -0.00081 0.00092 0.00011 -1.57495 D73 2.63214 -0.00006 -0.00090 0.00139 0.00049 2.63262 D74 0.53813 -0.00001 -0.00110 0.00133 0.00023 0.53836 D75 0.61321 -0.00005 -0.00098 0.00107 0.00009 0.61330 D76 -1.46278 0.00001 -0.00107 0.00154 0.00047 -1.46231 D77 2.72639 0.00005 -0.00127 0.00148 0.00021 2.72660 D78 3.09220 0.00003 0.00280 -0.00185 0.00094 3.09314 D79 1.08012 0.00000 0.00272 -0.00236 0.00036 1.08048 D80 -1.06796 -0.00004 0.00266 -0.00226 0.00040 -1.06756 D81 -2.34458 0.00010 -0.00103 0.00253 0.00150 -2.34308 D82 0.90797 0.00008 -0.00296 -0.00027 -0.00323 0.90474 D83 -0.27759 0.00008 -0.00087 0.00211 0.00124 -0.27635 D84 2.97497 0.00006 -0.00281 -0.00068 -0.00349 2.97148 D85 1.81432 -0.00005 -0.00081 0.00175 0.00094 1.81526 D86 -1.21631 -0.00007 -0.00275 -0.00104 -0.00379 -1.22010 D87 -0.12479 -0.00001 0.00134 -0.00226 -0.00092 -0.12571 D88 -2.25077 -0.00013 0.00142 -0.00210 -0.00068 -2.25145 D89 1.96098 -0.00000 0.00150 -0.00177 -0.00027 1.96071 Item Value Threshold Converged? Maximum Force 0.000455 0.002500 YES RMS Force 0.000077 0.001667 YES Maximum Displacement 0.010591 0.010000 NO RMS Displacement 0.002204 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.360770 0.000000 3 C 6.887464 4.195345 0.000000 4 C 2.671323 2.123428 5.739521 0.000000 5 C 2.308199 3.520254 6.999331 1.410410 0.000000 6 C 2.222774 2.203308 5.049162 1.398212 2.381696 7 C 6.465515 3.986571 1.525653 5.543783 6.843572 8 C 5.957067 4.637071 2.585284 5.710576 6.848957 9 C 4.422690 3.730662 3.190743 4.373062 5.410140 10 C 4.402408 2.560791 3.320946 3.641456 4.882335 11 N 3.541310 4.290975 7.931845 2.420696 1.354341 12 N 1.338690 4.436448 7.491614 2.377429 1.347704 13 N 1.338779 3.523372 5.711384 2.447729 2.817586 14 N 4.031878 1.313733 5.303222 1.382433 2.559527 15 N 3.560235 1.384082 3.942735 2.205270 3.520861 16 O 7.708571 4.282295 1.418780 6.117585 7.441299 17 O 6.495906 5.418599 3.787282 6.467188 7.580204 18 O 4.033032 4.645627 4.537461 4.783481 5.563668 19 O 5.696148 2.782768 2.445912 4.476728 5.836248 20 H 1.087538 5.395016 7.597460 3.758551 3.270806 21 H 5.418934 1.080175 3.820175 3.179630 4.555493 22 H 7.593722 5.260886 1.103579 6.683152 7.882709 23 H 6.120857 3.732258 1.100852 5.004887 6.177913 24 H 7.439621 4.750358 2.135775 6.458319 7.793738 25 H 6.453805 5.427764 2.711005 6.380694 7.440093 26 H 4.265511 3.620455 2.947278 4.107849 5.081396 27 H 4.531405 3.150869 4.250961 4.040828 5.188346 28 H 3.834720 5.267072 8.863838 3.313715 2.036007 29 H 4.347077 4.100567 7.894521 2.624394 2.045677 30 H 8.087739 4.696264 1.950308 6.420709 7.678684 31 H 7.451438 6.097871 3.914224 7.310362 8.469210 32 H 3.064120 4.368343 5.044111 4.106490 4.731504 6 7 8 9 10 6 C 0.000000 7 C 4.622404 0.000000 8 C 4.527889 1.541915 0.000000 9 C 3.106008 2.380486 1.535274 0.000000 10 C 2.542976 2.341108 2.378661 1.550122 0.000000 11 N 3.647886 7.911390 8.059253 6.667013 6.056526 12 N 2.678881 7.224766 6.937596 5.416449 5.175096 13 N 1.346075 5.171243 4.661932 3.134081 3.093653 14 N 2.294184 5.236511 5.774374 4.685720 3.674005 15 N 1.376874 3.432017 3.655491 2.515113 1.471264 16 O 5.678923 2.375887 3.786377 4.346052 4.037377 17 O 5.203197 2.447160 1.416760 2.386814 2.922377 18 O 3.397216 3.644664 2.446700 1.393172 2.484714 19 O 3.658527 1.443599 2.370972 2.384488 1.408939 20 H 3.211553 7.121871 6.409360 4.906425 5.116920 21 H 3.226224 3.683911 4.659986 4.088356 2.834368 22 H 5.919859 2.148606 2.796379 3.694264 4.163372 23 H 4.389299 2.164511 2.849910 2.940478 3.183948 24 H 5.562720 1.096477 2.190426 3.313737 3.142249 25 H 5.217517 2.211217 1.099656 2.192914 3.349365 26 H 3.004376 2.699634 2.142733 1.103741 2.156474 27 H 2.911383 3.033655 2.880712 2.180100 1.096601 28 H 4.415721 8.819970 8.872720 7.432613 6.899640 29 H 3.996816 7.932168 8.268258 6.969662 6.192506 30 H 6.119360 3.222125 4.512578 4.981897 4.770775 31 H 6.090323 2.661920 1.947907 3.234036 3.708263 32 H 2.736281 4.263374 3.270622 1.912221 2.643458 11 12 13 14 15 11 N 0.000000 12 N 2.324816 0.000000 13 N 4.170764 2.411561 0.000000 14 N 3.074930 3.719315 3.590788 0.000000 15 N 4.625530 4.034379 2.452840 2.260233 0.000000 16 O 8.213167 8.141850 6.569655 5.370592 4.455377 17 O 8.838974 7.573364 5.192766 6.583134 4.369375 18 O 6.900590 5.240521 2.860356 5.415654 3.283367 19 O 6.867641 6.335531 4.423087 4.082289 2.332703 20 H 4.381500 2.057849 2.060428 5.118493 4.480695 21 H 5.209113 5.513844 4.504052 2.135319 2.141949 22 H 8.840859 8.275648 6.428039 6.335971 4.902380 23 H 7.086162 6.656712 5.045168 4.675979 3.470154 24 H 8.839290 8.206295 6.124544 6.045524 4.310025 25 H 8.639501 7.456204 5.236721 6.496375 4.470692 26 H 6.270849 5.136355 3.114649 4.427816 2.571524 27 H 6.386600 5.373008 3.256673 4.173102 2.096265 28 H 1.009157 2.503808 4.711381 4.070687 5.505935 29 H 1.008880 3.231546 4.769901 2.795751 4.727023 30 H 8.348734 8.426985 7.034511 5.632607 4.996846 31 H 9.703096 8.511057 6.143077 7.317581 5.162923 32 H 6.080791 4.302762 1.951773 4.931431 2.999943 16 17 18 19 20 16 O 0.000000 17 O 4.791485 0.000000 18 O 5.729106 2.701555 0.000000 19 O 2.848871 2.996578 3.593877 0.000000 20 H 8.529797 6.842856 4.231339 6.469087 0.000000 21 H 3.590101 5.424259 5.180193 2.495990 6.436184 22 H 2.092630 3.948902 4.909627 3.383315 8.208800 23 H 2.090724 4.208968 4.261124 2.692282 6.844129 24 H 2.542433 2.571484 4.439932 2.047165 8.085123 25 H 4.054316 2.086773 2.896996 3.315790 6.817282 26 H 4.153085 3.315385 2.074937 2.811509 4.798773 27 H 4.895206 2.890308 2.593050 2.065475 5.154779 28 H 9.194462 9.614105 7.529008 7.789654 4.484173 29 H 8.000178 9.068020 7.365020 6.827880 5.264999 30 H 0.968900 5.623515 6.363717 3.694012 8.922743 31 H 4.813705 0.969661 3.631878 3.469951 7.804027 32 H 6.162492 3.608352 0.984768 3.949258 3.258899 21 22 23 24 25 21 H 0.000000 22 H 4.922438 0.000000 23 H 3.578358 1.780533 0.000000 24 H 4.273768 2.503385 3.053136 0.000000 25 H 5.464553 2.503443 2.924412 2.771862 0.000000 26 H 4.038775 3.424408 2.350974 3.763743 2.405159 27 H 3.435377 5.039700 4.241046 3.583675 3.927678 28 H 6.202527 9.745537 7.994667 9.761928 9.428299 29 H 4.880157 8.854967 7.100692 8.801895 8.893334 30 H 4.032127 2.375705 2.304049 3.460170 4.625929 31 H 5.963701 3.893603 4.538361 2.418419 2.329605 32 H 5.078845 5.530454 4.599354 5.136627 3.746163 26 27 28 29 30 26 H 0.000000 27 H 3.038880 0.000000 28 H 7.042696 7.167087 0.000000 29 H 6.583685 6.548912 1.741050 0.000000 30 H 4.600199 5.701745 9.324215 8.102170 0.000000 31 H 4.051820 3.705377 10.504890 9.885851 5.648261 32 H 2.303272 2.728136 6.650308 6.617487 6.743485 31 32 31 H 0.000000 32 H 4.559959 0.000000 Framework group C1[X(C10H13N5O4)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.962201 -1.809872 0.431728 2 6 0 0.634532 1.683335 -0.749702 3 6 0 -3.097805 1.385098 1.142818 4 6 0 2.449490 0.739185 -0.180972 5 6 0 3.755391 0.342467 0.174692 6 6 0 1.482745 -0.270941 -0.187648 7 6 0 -3.084036 0.429975 -0.046790 8 6 0 -2.946591 -1.061242 0.320474 9 6 0 -1.420517 -1.219091 0.377475 10 6 0 -0.987327 -0.297945 -0.791590 11 7 0 4.781947 1.222674 0.249906 12 7 0 3.988483 -0.951251 0.471791 13 7 0 1.683522 -1.566204 0.118784 14 7 0 1.900833 1.958187 -0.533294 15 7 0 0.309978 0.352713 -0.550215 16 8 0 -3.288687 2.696429 0.635954 17 8 0 -3.431154 -1.898589 -0.714543 18 8 0 -1.000392 -2.543251 0.272477 19 8 0 -1.966199 0.707631 -0.917034 20 1 0 3.200110 -2.839844 0.687259 21 1 0 -0.127941 2.391640 -1.039043 22 1 0 -3.917275 1.089919 1.820479 23 1 0 -2.153344 1.301714 1.702207 24 1 0 -3.991528 0.609844 -0.635321 25 1 0 -3.414808 -1.303525 1.285521 26 1 0 -1.074216 -0.750759 1.315016 27 1 0 -0.918008 -0.882193 -1.716998 28 1 0 5.715975 0.857932 0.363715 29 1 0 4.657888 2.155488 -0.113836 30 1 0 -3.220800 3.317437 1.376567 31 1 0 -4.390339 -1.771215 -0.777648 32 1 0 -0.016098 -2.512849 0.275551 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7323047 0.2452393 0.1973780 311 basis functions, 584 primitive gaussians, 311 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1520.3110211794 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -963.513399502 A.U. after 9 cycles Convg = 0.3103D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000336269 RMS 0.000054929 Step number 25 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.45D+00 RLast= 2.21D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00130 0.00226 0.00248 0.00358 0.00454 Eigenvalues --- 0.00732 0.01347 0.01671 0.01823 0.02126 Eigenvalues --- 0.02159 0.02240 0.02314 0.02392 0.02689 Eigenvalues --- 0.03031 0.03108 0.03487 0.04135 0.04232 Eigenvalues --- 0.05066 0.05183 0.05326 0.05394 0.05539 Eigenvalues --- 0.05750 0.05948 0.06025 0.06131 0.06578 Eigenvalues --- 0.07261 0.07885 0.08892 0.10066 0.11034 Eigenvalues --- 0.13743 0.14053 0.15610 0.15844 0.15987 Eigenvalues --- 0.16003 0.16022 0.16058 0.16504 0.16730 Eigenvalues --- 0.18576 0.19643 0.20493 0.22138 0.23471 Eigenvalues --- 0.23789 0.24165 0.24951 0.25023 0.26058 Eigenvalues --- 0.26167 0.27890 0.28504 0.29006 0.33884 Eigenvalues --- 0.34149 0.34229 0.34384 0.34546 0.34728 Eigenvalues --- 0.37244 0.38613 0.39114 0.39995 0.40274 Eigenvalues --- 0.41492 0.41989 0.43204 0.43272 0.44277 Eigenvalues --- 0.47270 0.49880 0.50482 0.51198 0.51261 Eigenvalues --- 0.51377 0.51521 0.53056 0.53543 0.55221 Eigenvalues --- 0.56180 0.61154 0.62348 0.63803 0.80880 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.213 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.92311 -1.07369 0.15057 Cosine: 0.766 > 0.500 Length: 1.387 GDIIS step was calculated using 3 of the last 25 vectors. Iteration 1 RMS(Cart)= 0.00172709 RMS(Int)= 0.00000540 Iteration 2 RMS(Cart)= 0.00000555 RMS(Int)= 0.00000312 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000312 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52976 -0.00002 -0.00000 0.00001 0.00001 2.52977 R2 2.52993 -0.00004 0.00005 -0.00006 -0.00001 2.52991 R3 2.05515 0.00006 0.00017 0.00002 0.00019 2.05534 R4 2.48260 -0.00001 0.00014 -0.00004 0.00010 2.48270 R5 2.61554 0.00009 -0.00012 0.00013 0.00001 2.61555 R6 2.04124 0.00001 0.00013 -0.00003 0.00010 2.04134 R7 2.88307 0.00008 -0.00006 0.00014 0.00007 2.88314 R8 2.68111 -0.00002 0.00005 -0.00006 -0.00001 2.68109 R9 2.08546 -0.00000 0.00001 -0.00001 -0.00000 2.08546 R10 2.08031 -0.00001 -0.00007 0.00001 -0.00007 2.08024 R11 2.66529 0.00001 0.00000 -0.00002 -0.00002 2.66527 R12 2.64224 0.00004 0.00026 0.00003 0.00028 2.64252 R13 2.61242 -0.00007 -0.00014 -0.00005 -0.00019 2.61223 R14 2.55933 0.00007 0.00036 0.00017 0.00053 2.55986 R15 2.54679 -0.00004 -0.00003 -0.00009 -0.00011 2.54668 R16 2.54371 -0.00006 -0.00003 -0.00008 -0.00012 2.54359 R17 2.60191 0.00012 -0.00008 0.00007 -0.00001 2.60190 R18 2.91380 -0.00011 0.00039 -0.00039 0.00000 2.91380 R19 2.72801 -0.00005 -0.00025 0.00001 -0.00024 2.72777 R20 2.07204 -0.00001 0.00003 0.00002 0.00005 2.07209 R21 2.90125 -0.00014 -0.00002 -0.00028 -0.00029 2.90095 R22 2.67729 0.00009 -0.00034 0.00025 -0.00009 2.67720 R23 2.07805 0.00000 0.00003 -0.00001 0.00002 2.07807 R24 2.92931 0.00016 0.00033 -0.00002 0.00031 2.92962 R25 2.63271 -0.00006 -0.00020 -0.00009 -0.00028 2.63243 R26 2.08577 0.00002 0.00017 0.00002 0.00018 2.08595 R27 2.78029 -0.00004 0.00001 -0.00025 -0.00024 2.78004 R28 2.66251 0.00015 -0.00006 0.00035 0.00029 2.66280 R29 2.07227 -0.00000 -0.00004 -0.00000 -0.00004 2.07223 R30 1.90703 0.00006 0.00016 0.00006 0.00021 1.90724 R31 1.90651 0.00006 0.00015 0.00006 0.00020 1.90671 R32 1.83096 0.00001 0.00000 -0.00001 -0.00000 1.83095 R33 1.83239 0.00002 -0.00001 0.00003 0.00002 1.83241 R34 1.86094 -0.00001 -0.00012 -0.00005 -0.00018 1.86077 A1 2.24270 -0.00003 -0.00005 -0.00007 -0.00012 2.24258 A2 2.01828 0.00002 0.00003 0.00003 0.00007 2.01835 A3 2.02221 0.00001 0.00001 0.00003 0.00005 2.02225 A4 1.98604 0.00003 0.00004 -0.00001 0.00003 1.98608 A5 2.19855 -0.00002 -0.00003 -0.00004 -0.00007 2.19848 A6 2.09843 -0.00001 -0.00001 0.00005 0.00004 2.09847 A7 1.87683 0.00001 0.00036 -0.00010 0.00026 1.87709 A8 1.89447 -0.00001 -0.00003 -0.00010 -0.00013 1.89434 A9 1.91884 0.00001 -0.00037 0.00018 -0.00020 1.91864 A10 1.94624 -0.00000 -0.00003 -0.00009 -0.00013 1.94612 A11 1.94655 -0.00001 0.00008 0.00005 0.00013 1.94668 A12 1.88050 0.00001 -0.00001 0.00006 0.00005 1.88055 A13 2.02437 -0.00001 -0.00016 -0.00003 -0.00019 2.02418 A14 2.31823 -0.00002 0.00016 -0.00001 0.00015 2.31839 A15 1.94058 0.00003 0.00000 0.00003 0.00004 1.94061 A16 2.13295 -0.00001 0.00002 -0.00001 0.00001 2.13295 A17 2.07801 0.00004 0.00011 0.00007 0.00019 2.07819 A18 2.07207 -0.00004 -0.00014 -0.00007 -0.00021 2.07186 A19 2.20304 -0.00009 0.00005 -0.00008 -0.00003 2.20300 A20 1.83687 -0.00000 -0.00005 -0.00002 -0.00006 1.83681 A21 2.24317 0.00009 -0.00000 0.00011 0.00010 2.24327 A22 2.00484 -0.00004 -0.00062 0.00005 -0.00057 2.00426 A23 1.93545 -0.00000 0.00003 -0.00002 0.00001 1.93546 A24 1.88426 0.00000 0.00031 -0.00012 0.00020 1.88445 A25 1.83441 0.00006 0.00029 0.00009 0.00038 1.83479 A26 1.93935 0.00001 -0.00023 0.00005 -0.00018 1.93917 A27 1.86060 -0.00004 0.00027 -0.00005 0.00022 1.86081 A28 1.76897 0.00007 0.00011 0.00006 0.00017 1.76915 A29 1.94669 0.00003 0.00024 -0.00002 0.00022 1.94690 A30 1.96509 -0.00005 -0.00019 -0.00007 -0.00026 1.96483 A31 1.88213 -0.00005 -0.00025 0.00000 -0.00025 1.88188 A32 1.94765 0.00000 -0.00014 0.00021 0.00007 1.94772 A33 1.94473 0.00001 0.00021 -0.00015 0.00006 1.94479 A34 1.76062 -0.00001 0.00007 -0.00016 -0.00009 1.76053 A35 1.97651 -0.00007 -0.00012 -0.00005 -0.00016 1.97635 A36 1.87526 0.00001 -0.00021 0.00027 0.00006 1.87532 A37 2.00831 0.00012 0.00071 0.00012 0.00083 2.00915 A38 1.87632 -0.00005 -0.00039 -0.00033 -0.00073 1.87559 A39 1.95271 0.00000 -0.00010 0.00012 0.00002 1.95273 A40 1.96653 0.00013 0.00004 0.00010 0.00014 1.96667 A41 1.87246 -0.00005 -0.00013 -0.00030 -0.00043 1.87203 A42 1.91506 0.00003 0.00054 0.00015 0.00069 1.91575 A43 1.88766 -0.00005 -0.00027 -0.00004 -0.00030 1.88735 A44 1.89476 -0.00002 -0.00012 0.00022 0.00010 1.89486 A45 1.92734 -0.00004 -0.00007 -0.00014 -0.00021 1.92712 A46 2.06338 -0.00003 -0.00013 -0.00105 -0.00116 2.06223 A47 2.08023 0.00001 -0.00005 -0.00081 -0.00083 2.07940 A48 2.08134 0.00000 -0.00017 -0.00089 -0.00104 2.08030 A49 2.06747 -0.00002 0.00002 -0.00003 -0.00000 2.06747 A50 1.95068 0.00010 0.00002 0.00013 0.00015 1.95083 A51 1.81321 0.00002 -0.00003 0.00003 -0.00000 1.81321 A52 1.84801 -0.00007 0.00004 -0.00003 0.00001 1.84802 A53 2.22469 -0.00026 -0.00031 -0.00035 -0.00066 2.22403 A54 2.20674 0.00034 0.00052 0.00042 0.00093 2.20767 A55 1.88588 -0.00002 0.00005 -0.00013 -0.00008 1.88580 A56 1.88413 -0.00005 0.00041 -0.00017 0.00024 1.88437 A57 1.84610 0.00005 0.00032 -0.00006 0.00027 1.84636 A58 1.92520 -0.00004 0.00022 -0.00009 0.00013 1.92534 D1 0.00822 0.00001 0.00051 0.00012 0.00063 0.00885 D2 -3.13325 -0.00002 0.00006 -0.00003 0.00003 -3.13322 D3 0.00428 -0.00002 -0.00049 -0.00009 -0.00058 0.00370 D4 -3.13743 0.00000 -0.00004 0.00006 0.00002 -3.13742 D5 0.00869 -0.00001 -0.00020 -0.00015 -0.00034 0.00834 D6 3.13081 -0.00000 -0.00027 0.00036 0.00009 3.13090 D7 -0.01125 0.00001 0.00009 0.00061 0.00069 -0.01055 D8 -3.06403 -0.00002 -0.00284 0.00011 -0.00273 -3.06676 D9 -3.13460 0.00001 0.00015 0.00014 0.00029 -3.13431 D10 0.09580 -0.00002 -0.00277 -0.00036 -0.00313 0.09267 D11 -3.09711 0.00002 -0.00066 0.00156 0.00090 -3.09620 D12 1.10965 -0.00003 -0.00063 0.00143 0.00080 1.11045 D13 -0.92263 0.00002 -0.00115 0.00157 0.00041 -0.92221 D14 -0.98925 0.00002 -0.00050 0.00133 0.00083 -0.98842 D15 -3.06567 -0.00003 -0.00048 0.00120 0.00072 -3.06495 D16 1.18524 0.00001 -0.00100 0.00134 0.00034 1.18557 D17 1.06370 0.00002 -0.00075 0.00145 0.00070 1.06441 D18 -1.01272 -0.00003 -0.00072 0.00132 0.00060 -1.01212 D19 -3.04500 0.00002 -0.00125 0.00146 0.00021 -3.04479 D20 -3.05604 0.00002 0.00405 0.00094 0.00498 -3.05106 D21 1.15220 0.00004 0.00388 0.00118 0.00505 1.15725 D22 -0.95106 0.00003 0.00387 0.00112 0.00499 -0.94607 D23 -3.11623 0.00000 -0.00054 0.00096 0.00041 -3.11582 D24 0.00577 0.00000 -0.00066 0.00021 -0.00044 0.00533 D25 0.02136 0.00001 0.00022 0.00071 0.00094 0.02230 D26 -3.13982 0.00001 0.00011 -0.00003 0.00008 -3.13974 D27 0.00780 -0.00002 0.00070 -0.00021 0.00049 0.00829 D28 3.13475 0.00001 0.00041 0.00055 0.00096 3.13571 D29 -3.13064 -0.00003 0.00010 -0.00002 0.00008 -3.13056 D30 -0.00369 0.00000 -0.00019 0.00074 0.00055 -0.00315 D31 -3.14061 -0.00001 -0.00050 -0.00014 -0.00064 -3.14125 D32 -0.00287 0.00000 0.00024 -0.00037 -0.00014 -0.00301 D33 -2.97349 -0.00001 -0.00081 0.00316 0.00236 -2.97113 D34 -0.19422 -0.00005 -0.00155 -0.00524 -0.00679 -0.20101 D35 0.18763 -0.00001 -0.00070 0.00390 0.00320 0.19084 D36 2.96689 -0.00005 -0.00144 -0.00450 -0.00594 2.96095 D37 -0.01295 0.00000 0.00013 -0.00018 -0.00005 -0.01300 D38 3.10974 0.00000 0.00002 -0.00089 -0.00087 3.10887 D39 -0.01238 0.00003 -0.00016 0.00014 -0.00002 -0.01240 D40 -3.13592 -0.00001 0.00020 -0.00079 -0.00059 -3.13651 D41 0.00842 -0.00001 0.00007 -0.00078 -0.00071 0.00771 D42 3.06241 -0.00002 0.00289 -0.00033 0.00256 3.06497 D43 3.13492 0.00002 -0.00023 0.00000 -0.00023 3.13469 D44 -0.09429 0.00001 0.00260 0.00044 0.00304 -0.09124 D45 -1.52760 -0.00001 -0.00121 -0.00024 -0.00144 -1.52905 D46 2.75668 -0.00000 -0.00107 -0.00026 -0.00133 2.75535 D47 0.55539 0.00001 -0.00140 0.00001 -0.00138 0.55401 D48 0.60444 0.00000 -0.00134 -0.00017 -0.00151 0.60293 D49 -1.39446 0.00002 -0.00120 -0.00019 -0.00140 -1.39586 D50 2.68744 0.00002 -0.00152 0.00008 -0.00145 2.68599 D51 2.61037 -0.00000 -0.00097 -0.00015 -0.00113 2.60924 D52 0.61146 0.00001 -0.00084 -0.00018 -0.00102 0.61045 D53 -1.58982 0.00002 -0.00116 0.00009 -0.00106 -1.59089 D54 1.87195 0.00003 0.00124 0.00122 0.00246 1.87441 D55 -0.30446 0.00004 0.00179 0.00111 0.00291 -0.30155 D56 -2.36442 0.00001 0.00179 0.00104 0.00283 -2.36158 D57 -0.64984 0.00002 0.00051 -0.00070 -0.00018 -0.65002 D58 -2.80551 -0.00008 -0.00033 -0.00072 -0.00105 -2.80655 D59 1.31230 -0.00005 0.00004 -0.00104 -0.00100 1.31130 D60 1.39666 0.00006 0.00073 -0.00069 0.00004 1.39670 D61 -0.75901 -0.00004 -0.00011 -0.00071 -0.00082 -0.75983 D62 -2.92439 -0.00000 0.00025 -0.00103 -0.00078 -2.92516 D63 -2.74524 0.00004 0.00074 -0.00075 -0.00001 -2.74525 D64 1.38227 -0.00006 -0.00010 -0.00077 -0.00087 1.38140 D65 -0.78310 -0.00003 0.00026 -0.00109 -0.00083 -0.78393 D66 -1.17168 0.00007 0.00671 0.00113 0.00783 -1.16385 D67 -3.09936 0.00000 0.00659 0.00106 0.00766 -3.09170 D68 1.04075 0.00003 0.00680 0.00090 0.00770 1.04846 D69 2.57464 -0.00004 0.00021 0.00110 0.00131 2.57594 D70 0.49902 -0.00002 0.00060 0.00128 0.00188 0.50091 D71 -1.59525 0.00004 0.00045 0.00155 0.00200 -1.59324 D72 -1.57495 -0.00008 0.00048 0.00100 0.00148 -1.57347 D73 2.63262 -0.00006 0.00087 0.00119 0.00206 2.63468 D74 0.53836 0.00000 0.00073 0.00145 0.00218 0.54054 D75 0.61330 -0.00004 0.00054 0.00098 0.00153 0.61483 D76 -1.46231 -0.00001 0.00093 0.00117 0.00210 -1.46021 D77 2.72660 0.00005 0.00079 0.00143 0.00222 2.72883 D78 3.09314 0.00002 -0.00044 -0.00093 -0.00137 3.09178 D79 1.08048 0.00000 -0.00094 -0.00077 -0.00171 1.07876 D80 -1.06756 -0.00002 -0.00088 -0.00052 -0.00140 -1.06896 D81 -2.34308 0.00008 0.00187 0.00108 0.00295 -2.34013 D82 0.90474 0.00008 -0.00160 0.00052 -0.00107 0.90367 D83 -0.27635 0.00006 0.00155 0.00075 0.00230 -0.27405 D84 2.97148 0.00006 -0.00191 0.00018 -0.00173 2.96975 D85 1.81526 -0.00003 0.00125 0.00068 0.00193 1.81719 D86 -1.22010 -0.00003 -0.00221 0.00011 -0.00210 -1.22220 D87 -0.12571 -0.00001 -0.00148 -0.00153 -0.00300 -0.12872 D88 -2.25145 -0.00010 -0.00129 -0.00145 -0.00275 -2.25420 D89 1.96071 -0.00002 -0.00095 -0.00161 -0.00256 1.95816 Item Value Threshold Converged? Maximum Force 0.000336 0.002500 YES RMS Force 0.000055 0.001667 YES Maximum Displacement 0.010105 0.010000 NO RMS Displacement 0.001728 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.360817 0.000000 3 C 6.891245 4.196906 0.000000 4 C 2.671486 2.123385 5.741886 0.000000 5 C 2.308150 3.520233 7.001984 1.410402 0.000000 6 C 2.222831 2.203313 5.052419 1.398360 2.381675 7 C 6.467149 3.986095 1.525691 5.544087 6.844075 8 C 5.958462 4.636137 2.584843 5.710492 6.849111 9 C 4.424271 3.729666 3.191334 4.373042 5.410398 10 C 4.403329 2.560266 3.322436 3.641724 4.882678 11 N 3.541429 4.291280 7.934072 2.420937 1.354622 12 N 1.338696 4.436439 7.494954 2.377502 1.347643 13 N 1.338772 3.523336 5.715373 2.447786 2.817429 14 N 4.031935 1.313787 5.304580 1.382331 2.559512 15 N 3.560297 1.384089 3.946155 2.205331 3.520836 16 O 7.712950 4.285408 1.418773 6.121065 7.444963 17 O 6.496229 5.417831 3.786848 6.466898 7.579960 18 O 4.034394 4.645112 4.537479 4.783714 5.564063 19 O 5.696643 2.781235 2.445852 4.475974 5.835607 20 H 1.087637 5.395150 7.601607 3.758814 3.270872 21 H 5.419047 1.080231 3.820813 3.179621 4.555520 22 H 7.597368 5.262302 1.103577 6.685412 7.885356 23 H 6.125587 3.734089 1.100817 5.007839 6.181232 24 H 7.440506 4.749739 2.135974 6.458249 7.793803 25 H 6.455742 5.426667 2.709700 6.380595 7.440355 26 H 4.267890 3.618281 2.947515 4.107164 5.081347 27 H 4.533544 3.151125 4.251309 4.042531 5.190210 28 H 3.833964 5.266967 8.866442 3.313447 2.035666 29 H 4.346716 4.101030 7.897936 2.624480 2.045534 30 H 8.089707 4.696369 1.950248 6.421144 7.679349 31 H 7.451694 6.093549 3.911416 7.307883 8.467377 32 H 3.065583 4.367781 5.044965 4.106803 4.732068 6 7 8 9 10 6 C 0.000000 7 C 4.623422 0.000000 8 C 4.528416 1.541915 0.000000 9 C 3.106617 2.380536 1.535119 0.000000 10 C 2.543453 2.341236 2.378579 1.550286 0.000000 11 N 3.648182 7.911725 8.059261 6.667144 6.057067 12 N 2.678904 7.225903 6.938466 5.417456 5.175770 13 N 1.346012 5.173070 4.663497 3.135936 3.094592 14 N 2.294250 5.236025 5.773515 4.684893 3.673824 15 N 1.376867 3.432963 3.655740 2.515261 1.471136 16 O 5.683044 2.376137 3.786256 4.347035 4.039567 17 O 5.202994 2.447303 1.416714 2.386431 2.922038 18 O 3.397654 3.644666 2.446315 1.393021 2.485388 19 O 3.658487 1.443472 2.371216 2.384364 1.409091 20 H 3.211685 7.123905 6.411253 4.908492 5.118020 21 H 3.226292 3.682771 4.658575 4.086974 2.833526 22 H 5.922826 2.148542 2.795318 3.694295 4.164254 23 H 4.393437 2.164375 2.849469 2.941329 3.185928 24 H 5.563093 1.096503 2.190316 3.313430 3.141637 25 H 5.218291 2.211043 1.099667 2.192833 3.349366 26 H 3.005049 2.699215 2.142711 1.103837 2.156136 27 H 2.912852 3.032540 2.879996 2.180730 1.096577 28 H 4.415304 8.820218 8.872600 7.432584 6.899609 29 H 3.996879 7.932905 8.268587 6.970012 6.192737 30 H 6.120892 3.222107 4.512128 4.981429 4.771056 31 H 6.088516 2.658699 1.948034 3.233660 3.704966 32 H 2.736557 4.263408 3.270299 1.912208 2.643692 11 12 13 14 15 11 N 0.000000 12 N 2.324862 0.000000 13 N 4.170870 2.411493 0.000000 14 N 3.075193 3.719300 3.590760 0.000000 15 N 4.625844 4.034392 2.452838 2.260307 0.000000 16 O 8.216518 8.145963 6.574146 5.373380 4.459775 17 O 8.838914 7.573471 5.193069 6.582517 4.368901 18 O 6.901018 5.241490 2.861813 5.415339 3.283333 19 O 6.866950 6.335465 4.423796 4.080849 2.332464 20 H 4.381673 2.057979 2.060532 5.118649 4.480829 21 H 5.209441 5.513888 4.504098 2.135379 2.142028 22 H 8.843147 8.278967 6.431782 6.337306 4.905384 23 H 7.088801 6.660890 5.050180 4.677570 3.474415 24 H 8.839359 8.206822 6.125515 6.044929 4.310284 25 H 8.639382 7.457441 5.238868 6.495250 4.471193 26 H 6.270243 5.137668 3.117493 4.425708 2.571552 27 H 6.388881 5.375118 3.258448 4.174227 2.096207 28 H 1.009270 2.503038 4.710646 4.070677 5.505613 29 H 1.008989 3.231058 4.769625 2.796280 4.727254 30 H 8.348794 8.428370 7.036773 5.632119 4.998779 31 H 9.701107 8.510500 6.143059 7.313765 5.159863 32 H 6.081472 4.303895 1.953173 4.931208 2.999569 16 17 18 19 20 16 O 0.000000 17 O 4.791562 0.000000 18 O 5.729817 2.701197 0.000000 19 O 2.849577 2.997883 3.594583 0.000000 20 H 8.534404 6.843431 4.233113 6.469958 0.000000 21 H 3.592528 5.423309 5.179452 2.493871 6.436384 22 H 2.092532 3.947444 4.908639 3.383146 8.212843 23 H 2.090780 4.208646 4.261373 2.691804 6.849258 24 H 2.542752 2.571238 4.439566 2.047238 8.086329 25 H 4.053171 2.086784 2.896284 3.315583 6.819933 26 H 4.153305 3.315265 2.074895 2.809798 4.802041 27 H 4.896180 2.889011 2.595320 2.065440 5.156952 28 H 9.198143 9.613496 7.529055 7.788621 4.483438 29 H 8.004769 9.067821 7.365398 6.827075 5.264647 30 H 0.968898 5.623536 6.362894 3.692850 8.925166 31 H 4.809797 0.969669 3.632984 3.466744 7.805340 32 H 6.163978 3.607455 0.984675 3.949446 3.260753 21 22 23 24 25 21 H 0.000000 22 H 4.923082 0.000000 23 H 3.578960 1.780536 0.000000 24 H 4.272693 2.503623 3.053154 0.000000 25 H 5.462857 2.501470 2.922958 2.771972 0.000000 26 H 4.036016 3.424799 2.351314 3.763332 2.405436 27 H 3.434901 5.039239 4.242426 3.581156 3.927238 28 H 6.202527 9.748323 7.997919 9.761741 9.428357 29 H 4.880736 8.858713 7.104773 8.802211 8.893888 30 H 4.031616 2.377373 2.302412 3.461365 4.624885 31 H 5.958377 3.891159 4.536428 2.413438 2.332511 32 H 5.078092 5.530540 4.600766 5.136081 3.745940 26 27 28 29 30 26 H 0.000000 27 H 3.039331 0.000000 28 H 7.042475 7.168474 0.000000 29 H 6.583742 6.550044 1.740711 0.000000 30 H 4.598698 5.701198 9.324902 8.103859 0.000000 31 H 4.052176 3.700304 10.502682 9.883198 5.645563 32 H 2.303895 2.729987 6.650548 6.617956 6.743180 31 32 31 H 0.000000 32 H 4.560071 0.000000 Framework group C1[X(C10H13N5O4)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.964128 -1.809443 0.430468 2 6 0 0.634010 1.682752 -0.749297 3 6 0 -3.100735 1.384385 1.141913 4 6 0 2.449512 0.739836 -0.180420 5 6 0 3.755630 0.343653 0.175007 6 6 0 1.483587 -0.271270 -0.188401 7 6 0 -3.084282 0.429318 -0.047755 8 6 0 -2.946193 -1.061595 0.320503 9 6 0 -1.420239 -1.218894 0.378052 10 6 0 -0.987106 -0.298444 -0.791800 11 7 0 4.781646 1.224774 0.251928 12 7 0 3.989741 -0.950040 0.471138 13 7 0 1.685423 -1.566528 0.117076 14 7 0 1.899987 1.958574 -0.531901 15 7 0 0.310607 0.351568 -0.551656 16 8 0 -3.293065 2.695577 0.635258 17 8 0 -3.429859 -1.900070 -0.713957 18 8 0 -0.999975 -2.543031 0.275353 19 8 0 -1.965458 0.707981 -0.916197 20 1 0 3.202797 -2.839522 0.685279 21 1 0 -0.128919 2.390704 -1.038508 22 1 0 -3.920544 1.087874 1.818579 23 1 0 -2.156776 1.302108 1.702242 24 1 0 -3.991185 0.607986 -0.637607 25 1 0 -3.414673 -1.303230 1.285598 26 1 0 -1.074165 -0.748902 1.314959 27 1 0 -0.919156 -0.882378 -1.717480 28 1 0 5.715844 0.859421 0.363367 29 1 0 4.658097 2.156134 -0.115987 30 1 0 -3.222327 3.316779 1.375438 31 1 0 -4.388070 -1.768183 -0.782475 32 1 0 -0.015770 -2.512665 0.277235 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7323638 0.2451473 0.1973138 311 basis functions, 584 primitive gaussians, 311 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1520.2214371764 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -963.513401910 A.U. after 9 cycles Convg = 0.3300D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000126717 RMS 0.000030082 Step number 26 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.37D+00 RLast= 2.31D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00129 0.00227 0.00246 0.00331 0.00410 Eigenvalues --- 0.00643 0.01340 0.01676 0.01809 0.02127 Eigenvalues --- 0.02172 0.02240 0.02317 0.02393 0.02696 Eigenvalues --- 0.03032 0.03080 0.03532 0.04157 0.04234 Eigenvalues --- 0.05054 0.05161 0.05325 0.05415 0.05488 Eigenvalues --- 0.05698 0.05948 0.06026 0.06130 0.06708 Eigenvalues --- 0.07268 0.07998 0.08954 0.10101 0.11040 Eigenvalues --- 0.13697 0.13748 0.15639 0.15947 0.15987 Eigenvalues --- 0.16004 0.16035 0.16077 0.16667 0.16981 Eigenvalues --- 0.18380 0.19664 0.20547 0.22348 0.23492 Eigenvalues --- 0.23834 0.24108 0.24844 0.25043 0.25220 Eigenvalues --- 0.26184 0.27887 0.28208 0.28721 0.33890 Eigenvalues --- 0.34139 0.34287 0.34403 0.34535 0.34734 Eigenvalues --- 0.35541 0.38944 0.39125 0.40124 0.40441 Eigenvalues --- 0.41434 0.41886 0.43255 0.43286 0.44215 Eigenvalues --- 0.47791 0.49865 0.50668 0.51135 0.51305 Eigenvalues --- 0.51353 0.51902 0.53082 0.53560 0.55171 Eigenvalues --- 0.55860 0.61180 0.62977 0.63978 0.78423 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.437 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.70982 -1.03472 0.32491 Cosine: 0.994 > 0.500 Length: 1.147 GDIIS step was calculated using 3 of the last 26 vectors. Iteration 1 RMS(Cart)= 0.00272839 RMS(Int)= 0.00000228 Iteration 2 RMS(Cart)= 0.00000434 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52977 -0.00001 0.00001 0.00001 0.00002 2.52979 R2 2.52991 -0.00005 -0.00004 -0.00005 -0.00009 2.52982 R3 2.05534 -0.00001 0.00007 -0.00001 0.00006 2.05540 R4 2.48270 -0.00005 0.00001 -0.00005 -0.00004 2.48266 R5 2.61555 0.00009 0.00008 0.00014 0.00022 2.61577 R6 2.04134 -0.00004 0.00002 -0.00006 -0.00004 2.04130 R7 2.88314 0.00005 0.00009 0.00006 0.00015 2.88329 R8 2.68109 -0.00002 -0.00003 0.00001 -0.00002 2.68107 R9 2.08546 0.00000 -0.00000 0.00002 0.00002 2.08547 R10 2.08024 -0.00000 -0.00002 -0.00002 -0.00004 2.08020 R11 2.66527 -0.00000 0.00000 -0.00000 -0.00000 2.66527 R12 2.64252 -0.00005 0.00008 -0.00008 0.00000 2.64252 R13 2.61223 -0.00001 -0.00008 -0.00000 -0.00009 2.61214 R14 2.55986 -0.00001 0.00017 0.00006 0.00024 2.56010 R15 2.54668 -0.00002 -0.00006 0.00001 -0.00005 2.54663 R16 2.54359 -0.00005 -0.00008 -0.00007 -0.00015 2.54345 R17 2.60190 0.00005 0.00003 0.00002 0.00005 2.60195 R18 2.91380 -0.00011 -0.00019 -0.00018 -0.00037 2.91342 R19 2.72777 0.00002 -0.00006 0.00010 0.00003 2.72780 R20 2.07209 -0.00001 0.00002 0.00001 0.00003 2.07212 R21 2.90095 -0.00008 -0.00024 -0.00019 -0.00043 2.90053 R22 2.67720 0.00013 0.00011 0.00021 0.00032 2.67752 R23 2.07807 0.00001 0.00000 0.00000 0.00000 2.07807 R24 2.92962 0.00003 0.00011 0.00008 0.00020 2.92981 R25 2.63243 0.00003 -0.00014 0.00010 -0.00004 2.63239 R26 2.08595 -0.00001 0.00008 0.00002 0.00009 2.08604 R27 2.78004 -0.00004 -0.00023 -0.00019 -0.00042 2.77963 R28 2.66280 0.00011 0.00027 0.00024 0.00051 2.66331 R29 2.07223 0.00001 -0.00001 0.00003 0.00002 2.07225 R30 1.90724 0.00000 0.00008 0.00003 0.00011 1.90735 R31 1.90671 0.00001 0.00007 0.00002 0.00010 1.90681 R32 1.83095 0.00000 -0.00000 0.00001 0.00001 1.83096 R33 1.83241 0.00002 0.00002 0.00001 0.00003 1.83244 R34 1.86077 0.00006 -0.00007 0.00012 0.00004 1.86081 A1 2.24258 -0.00002 -0.00007 -0.00007 -0.00014 2.24244 A2 2.01835 0.00001 0.00004 0.00007 0.00010 2.01845 A3 2.02225 0.00000 0.00003 0.00001 0.00004 2.02229 A4 1.98608 -0.00001 0.00000 0.00001 0.00001 1.98608 A5 2.19848 -0.00000 -0.00002 0.00001 -0.00001 2.19847 A6 2.09847 0.00001 0.00003 -0.00002 0.00001 2.09848 A7 1.87709 -0.00003 0.00004 -0.00006 -0.00002 1.87707 A8 1.89434 0.00000 -0.00009 0.00007 -0.00001 1.89433 A9 1.91864 0.00002 0.00002 -0.00006 -0.00004 1.91860 A10 1.94612 0.00001 -0.00007 0.00007 -0.00001 1.94611 A11 1.94668 -0.00000 0.00005 -0.00006 -0.00001 1.94667 A12 1.88055 -0.00000 0.00005 0.00004 0.00009 1.88064 A13 2.02418 0.00001 -0.00008 0.00001 -0.00007 2.02411 A14 2.31839 -0.00002 0.00006 0.00000 0.00006 2.31845 A15 1.94061 0.00001 0.00003 -0.00002 0.00001 1.94062 A16 2.13295 -0.00000 -0.00000 0.00002 0.00002 2.13297 A17 2.07819 0.00000 0.00009 -0.00003 0.00006 2.07825 A18 2.07186 0.00000 -0.00010 0.00002 -0.00008 2.07178 A19 2.20300 -0.00002 -0.00003 -0.00000 -0.00003 2.20297 A20 1.83681 0.00001 -0.00002 0.00008 0.00006 1.83687 A21 2.24327 0.00001 0.00005 -0.00008 -0.00003 2.24324 A22 2.00426 0.00003 -0.00015 0.00032 0.00017 2.00443 A23 1.93546 -0.00002 -0.00002 -0.00014 -0.00016 1.93531 A24 1.88445 -0.00004 -0.00002 -0.00043 -0.00045 1.88401 A25 1.83479 0.00003 0.00019 0.00027 0.00046 1.83525 A26 1.93917 0.00001 -0.00004 0.00004 0.00000 1.93918 A27 1.86081 -0.00002 0.00005 -0.00007 -0.00002 1.86079 A28 1.76915 0.00004 0.00010 0.00017 0.00027 1.76942 A29 1.94690 0.00002 0.00006 0.00009 0.00015 1.94705 A30 1.96483 -0.00002 -0.00010 0.00012 0.00002 1.96485 A31 1.88188 -0.00003 -0.00011 -0.00027 -0.00038 1.88150 A32 1.94772 0.00000 0.00013 0.00013 0.00027 1.94798 A33 1.94479 -0.00001 -0.00007 -0.00022 -0.00029 1.94450 A34 1.76053 0.00000 -0.00011 -0.00021 -0.00033 1.76020 A35 1.97635 -0.00003 -0.00009 -0.00018 -0.00027 1.97608 A36 1.87532 0.00000 0.00013 -0.00009 0.00004 1.87536 A37 2.00915 0.00003 0.00038 0.00034 0.00072 2.00987 A38 1.87559 -0.00002 -0.00043 -0.00013 -0.00056 1.87503 A39 1.95273 0.00001 0.00008 0.00022 0.00029 1.95302 A40 1.96667 0.00005 0.00012 0.00030 0.00042 1.96708 A41 1.87203 -0.00002 -0.00029 -0.00012 -0.00042 1.87161 A42 1.91575 -0.00001 0.00030 -0.00010 0.00019 1.91594 A43 1.88735 -0.00001 -0.00013 -0.00022 -0.00036 1.88700 A44 1.89486 0.00000 0.00013 0.00020 0.00033 1.89519 A45 1.92712 -0.00002 -0.00014 -0.00006 -0.00019 1.92693 A46 2.06223 -0.00002 -0.00060 -0.00010 -0.00070 2.06153 A47 2.07940 0.00001 -0.00037 0.00005 -0.00033 2.07907 A48 2.08030 0.00000 -0.00046 -0.00006 -0.00053 2.07978 A49 2.06747 -0.00001 -0.00002 0.00003 0.00002 2.06749 A50 1.95083 0.00005 0.00010 0.00007 0.00017 1.95100 A51 1.81321 0.00002 0.00002 0.00002 0.00004 1.81325 A52 1.84802 -0.00004 -0.00002 -0.00010 -0.00012 1.84790 A53 2.22403 -0.00004 -0.00035 -0.00002 -0.00037 2.22366 A54 2.20767 0.00008 0.00046 0.00008 0.00054 2.20821 A55 1.88580 0.00000 -0.00007 0.00014 0.00006 1.88586 A56 1.88437 -0.00009 -0.00002 -0.00033 -0.00035 1.88403 A57 1.84636 0.00009 0.00015 0.00089 0.00104 1.84740 A58 1.92534 -0.00005 -0.00000 -0.00015 -0.00016 1.92518 D1 0.00885 -0.00000 0.00024 -0.00000 0.00024 0.00908 D2 -3.13322 -0.00000 -0.00001 0.00010 0.00008 -3.13314 D3 0.00370 -0.00000 -0.00025 0.00003 -0.00022 0.00348 D4 -3.13742 -0.00001 0.00001 -0.00007 -0.00006 -3.13748 D5 0.00834 -0.00001 -0.00017 -0.00012 -0.00028 0.00806 D6 3.13090 -0.00000 0.00017 -0.00012 0.00004 3.13094 D7 -0.01055 0.00000 0.00044 -0.00037 0.00007 -0.01048 D8 -3.06676 0.00001 -0.00069 0.00009 -0.00059 -3.06735 D9 -3.13431 -0.00000 0.00013 -0.00036 -0.00024 -3.13455 D10 0.09267 0.00000 -0.00100 0.00010 -0.00090 0.09177 D11 -3.09620 0.00001 0.00084 -0.00033 0.00051 -3.09569 D12 1.11045 -0.00004 0.00071 -0.00080 -0.00009 1.11037 D13 -0.92221 0.00002 0.00067 -0.00039 0.00029 -0.92192 D14 -0.98842 0.00001 0.00073 -0.00024 0.00048 -0.98793 D15 -3.06495 -0.00004 0.00060 -0.00071 -0.00011 -3.06506 D16 1.18557 0.00002 0.00056 -0.00030 0.00026 1.18583 D17 1.06441 0.00002 0.00074 -0.00018 0.00056 1.06497 D18 -1.01212 -0.00003 0.00061 -0.00065 -0.00004 -1.01216 D19 -3.04479 0.00003 0.00058 -0.00024 0.00033 -3.04445 D20 -3.05106 0.00001 0.00195 0.00166 0.00361 -3.04745 D21 1.15725 0.00002 0.00208 0.00157 0.00365 1.16090 D22 -0.94607 0.00002 0.00203 0.00151 0.00354 -0.94253 D23 -3.11582 0.00000 0.00036 -0.00009 0.00027 -3.11555 D24 0.00533 0.00001 -0.00008 0.00021 0.00013 0.00546 D25 0.02230 0.00001 0.00039 0.00014 0.00053 0.02283 D26 -3.13974 0.00001 -0.00005 0.00044 0.00039 -3.13935 D27 0.00829 -0.00002 0.00006 -0.00020 -0.00014 0.00816 D28 3.13571 -0.00001 0.00046 -0.00061 -0.00016 3.13556 D29 -3.13056 -0.00002 0.00004 -0.00038 -0.00034 -3.13090 D30 -0.00315 -0.00001 0.00043 -0.00080 -0.00036 -0.00351 D31 -3.14125 0.00001 -0.00020 0.00034 0.00014 -3.14111 D32 -0.00301 0.00001 -0.00017 0.00057 0.00039 -0.00262 D33 -2.97113 0.00001 0.00105 0.00025 0.00130 -2.96983 D34 -0.20101 -0.00001 -0.00322 -0.00009 -0.00332 -0.20433 D35 0.19084 0.00000 0.00149 -0.00005 0.00143 0.19227 D36 2.96095 -0.00002 -0.00279 -0.00040 -0.00318 2.95777 D37 -0.01300 -0.00000 -0.00005 -0.00012 -0.00018 -0.01318 D38 3.10887 0.00001 -0.00048 0.00017 -0.00031 3.10856 D39 -0.01240 0.00001 0.00008 0.00008 0.00017 -0.01224 D40 -3.13651 0.00000 -0.00040 0.00059 0.00019 -3.13632 D41 0.00771 0.00000 -0.00050 0.00068 0.00017 0.00789 D42 3.06497 -0.00001 0.00056 0.00021 0.00077 3.06574 D43 3.13469 0.00001 -0.00010 0.00025 0.00015 3.13484 D44 -0.09124 -0.00000 0.00097 -0.00021 0.00075 -0.09049 D45 -1.52905 -0.00001 -0.00068 -0.00109 -0.00177 -1.53082 D46 2.75535 -0.00000 -0.00063 -0.00091 -0.00153 2.75381 D47 0.55401 0.00001 -0.00050 -0.00078 -0.00129 0.55272 D48 0.60293 0.00001 -0.00065 -0.00088 -0.00153 0.60140 D49 -1.39586 0.00002 -0.00060 -0.00069 -0.00130 -1.39716 D50 2.68599 0.00003 -0.00048 -0.00057 -0.00105 2.68494 D51 2.60924 0.00001 -0.00051 -0.00079 -0.00130 2.60794 D52 0.61045 0.00001 -0.00046 -0.00060 -0.00107 0.60938 D53 -1.59089 0.00002 -0.00034 -0.00048 -0.00082 -1.59171 D54 1.87441 0.00006 0.00155 0.00250 0.00404 1.87846 D55 -0.30155 0.00001 0.00162 0.00202 0.00363 -0.29792 D56 -2.36158 -0.00001 0.00154 0.00187 0.00342 -2.35817 D57 -0.65002 -0.00001 -0.00038 -0.00032 -0.00070 -0.65073 D58 -2.80655 -0.00003 -0.00072 -0.00050 -0.00122 -2.80778 D59 1.31130 -0.00003 -0.00085 -0.00059 -0.00144 1.30986 D60 1.39670 0.00002 -0.00031 -0.00025 -0.00056 1.39614 D61 -0.75983 0.00000 -0.00065 -0.00043 -0.00108 -0.76091 D62 -2.92516 0.00001 -0.00078 -0.00052 -0.00130 -2.92646 D63 -2.74525 -0.00001 -0.00038 -0.00063 -0.00101 -2.74626 D64 1.38140 -0.00003 -0.00072 -0.00080 -0.00153 1.37988 D65 -0.78393 -0.00002 -0.00085 -0.00089 -0.00174 -0.78568 D66 -1.16385 0.00004 0.00276 0.00051 0.00327 -1.16059 D67 -3.09170 -0.00001 0.00267 0.00041 0.00308 -3.08862 D68 1.04846 0.00001 0.00261 0.00057 0.00319 1.05164 D69 2.57594 -0.00001 0.00101 0.00132 0.00233 2.57827 D70 0.50091 -0.00001 0.00129 0.00150 0.00279 0.50370 D71 -1.59324 0.00003 0.00146 0.00170 0.00316 -1.59008 D72 -1.57347 -0.00003 0.00102 0.00113 0.00215 -1.57131 D73 2.63468 -0.00003 0.00130 0.00132 0.00262 2.63730 D74 0.54054 0.00001 0.00147 0.00151 0.00299 0.54353 D75 0.61483 -0.00001 0.00105 0.00156 0.00261 0.61744 D76 -1.46021 -0.00001 0.00134 0.00174 0.00308 -1.45713 D77 2.72883 0.00003 0.00151 0.00194 0.00345 2.73228 D78 3.09178 0.00000 -0.00128 -0.00092 -0.00220 3.08958 D79 1.07876 0.00000 -0.00133 -0.00075 -0.00208 1.07669 D80 -1.06896 -0.00001 -0.00112 -0.00101 -0.00213 -1.07109 D81 -2.34013 0.00002 0.00161 -0.00072 0.00089 -2.33924 D82 0.90367 0.00004 0.00029 -0.00015 0.00013 0.90380 D83 -0.27405 0.00002 0.00123 -0.00084 0.00039 -0.27366 D84 2.96975 0.00003 -0.00009 -0.00027 -0.00037 2.96938 D85 1.81719 -0.00001 0.00106 -0.00092 0.00014 1.81732 D86 -1.22220 0.00001 -0.00026 -0.00036 -0.00062 -1.22281 D87 -0.12872 0.00000 -0.00183 -0.00223 -0.00407 -0.13278 D88 -2.25420 -0.00004 -0.00173 -0.00239 -0.00412 -2.25832 D89 1.95816 -0.00003 -0.00173 -0.00247 -0.00419 1.95396 Item Value Threshold Converged? Maximum Force 0.000127 0.002500 YES RMS Force 0.000030 0.001667 YES Maximum Displacement 0.011505 0.010000 NO RMS Displacement 0.002728 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.360859 0.000000 3 C 6.897557 4.202277 0.000000 4 C 2.671555 2.123366 5.748371 0.000000 5 C 2.308148 3.520220 7.008751 1.410401 0.000000 6 C 2.222853 2.203326 5.058502 1.398362 2.381624 7 C 6.469016 3.987529 1.525770 5.545898 6.845960 8 C 5.959533 4.636426 2.584883 5.711220 6.849948 9 C 4.425668 3.729595 3.192673 4.373623 5.411127 10 C 4.403699 2.559933 3.324667 3.641727 4.882749 11 N 3.541506 4.291401 7.940992 2.421058 1.354747 12 N 1.338706 4.436432 7.501701 2.377519 1.347618 13 N 1.338724 3.523283 5.721266 2.447697 2.817265 14 N 4.031956 1.313768 5.310762 1.382285 2.559502 15 N 3.560315 1.384205 3.951382 2.205404 3.520869 16 O 7.719319 4.291658 1.418760 6.128105 7.452297 17 O 6.494795 5.416989 3.786832 6.465732 7.578660 18 O 4.034455 4.644808 4.538334 4.783429 5.563727 19 O 5.696908 2.780249 2.445801 4.475445 5.835157 20 H 1.087670 5.395204 7.607666 3.758916 3.270936 21 H 5.419077 1.080212 3.825158 3.179577 4.555483 22 H 7.604140 5.267701 1.103585 6.692307 7.892780 23 H 6.134222 3.740762 1.100796 5.016354 6.190059 24 H 7.441090 4.750342 2.135720 6.458989 7.794593 25 H 6.458203 5.427867 2.709433 6.382605 7.442618 26 H 4.271776 3.618021 2.948445 4.108861 5.083602 27 H 4.534691 3.151122 4.251818 4.043302 5.191197 28 H 3.833484 5.266864 8.873493 3.313254 2.035409 29 H 4.346577 4.101322 7.905605 2.624605 2.045497 30 H 8.095879 4.701471 1.950281 6.427612 7.686343 31 H 7.450384 6.091429 3.909699 7.306050 8.465666 32 H 3.065615 4.367621 5.047536 4.106621 4.731812 6 7 8 9 10 6 C 0.000000 7 C 4.625202 0.000000 8 C 4.529212 1.541717 0.000000 9 C 3.107563 2.380472 1.534893 0.000000 10 C 2.543622 2.341342 2.378166 1.550391 0.000000 11 N 3.648270 7.913719 8.060158 6.667790 6.057212 12 N 2.678876 7.227840 6.939484 5.418562 5.176001 13 N 1.345934 5.174872 4.664577 3.137526 3.094993 14 N 2.294221 5.237704 5.774036 4.685042 3.673582 15 N 1.376891 3.434404 3.656060 2.515517 1.470915 16 O 5.689243 2.376174 3.786170 4.348162 4.041685 17 O 5.201737 2.447397 1.416882 2.386047 2.920957 18 O 3.397573 3.644632 2.445888 1.393001 2.486030 19 O 3.658454 1.443490 2.371484 2.384296 1.409361 20 H 3.211717 7.125689 6.412352 4.910020 5.118438 21 H 3.226299 3.683893 4.658643 4.086582 2.833053 22 H 5.929047 2.148606 2.795222 3.695536 4.166042 23 H 4.401768 2.164399 2.849792 2.943501 3.189426 24 H 5.563643 1.096518 2.190154 3.313029 3.140721 25 H 5.220270 2.210884 1.099669 2.192825 3.349329 26 H 3.007592 2.698434 2.142578 1.103886 2.155842 27 H 2.913617 3.030753 2.878022 2.180972 1.096587 28 H 4.414968 8.822046 8.873299 7.433082 6.899421 29 H 3.996923 7.935284 8.269777 6.970836 6.192819 30 H 6.126498 3.222045 4.512098 4.981984 4.772275 31 H 6.086771 2.657111 1.947960 3.233131 3.702607 32 H 2.736518 4.263989 3.270382 1.912923 2.644384 11 12 13 14 15 11 N 0.000000 12 N 2.324894 0.000000 13 N 4.170825 2.411377 0.000000 14 N 3.075322 3.719279 3.590641 0.000000 15 N 4.626035 4.034405 2.452773 2.260395 0.000000 16 O 8.224266 8.153025 6.579900 5.380543 4.465205 17 O 8.837812 7.572078 5.191728 6.581551 4.367719 18 O 6.900675 5.241344 2.862124 5.414949 3.283086 19 O 6.866405 6.335366 4.424211 4.079884 2.332197 20 H 4.381803 2.058080 2.060540 5.118699 4.480827 21 H 5.209527 5.513861 4.504056 2.135340 2.142120 22 H 8.850924 8.286371 6.437908 6.343884 4.910404 23 H 7.097474 6.669869 5.058397 4.685285 3.481474 24 H 8.840394 8.207549 6.125998 6.045741 4.310598 25 H 8.641714 7.459944 5.241206 6.496937 4.472409 26 H 6.272084 5.140892 3.121549 4.426169 2.572313 27 H 6.390036 5.376251 3.259415 4.174527 2.096262 28 H 1.009326 2.502543 4.710087 4.070641 5.505446 29 H 1.009041 3.230832 4.769437 2.796624 4.727522 30 H 8.356219 8.435237 7.042190 5.638514 5.003262 31 H 9.699496 8.509035 6.141717 7.311740 5.157738 32 H 6.081244 4.303771 1.953474 4.930960 2.999418 16 17 18 19 20 16 O 0.000000 17 O 4.791393 0.000000 18 O 5.730772 2.700764 0.000000 19 O 2.849417 2.999205 3.595547 0.000000 20 H 8.540453 6.841909 4.233277 6.470401 0.000000 21 H 3.598161 5.422768 5.179161 2.492549 6.436425 22 H 2.092523 3.946858 4.908986 3.383130 8.219377 23 H 2.090748 4.209165 4.263089 2.691693 6.857604 24 H 2.542265 2.570998 4.439182 2.047248 8.086811 25 H 4.052897 2.086732 2.895363 3.315602 6.822416 26 H 4.153780 3.315201 2.075117 2.807741 4.806295 27 H 4.896554 2.885543 2.597201 2.065546 5.158098 28 H 9.206011 9.611878 7.528395 7.787890 4.483002 29 H 8.013429 9.066836 7.365189 6.826537 5.264519 30 H 0.968901 5.623585 6.363243 3.691441 8.931155 31 H 4.807349 0.969683 3.633016 3.466040 7.804220 32 H 6.166520 3.606448 0.984698 3.950307 3.260849 21 22 23 24 25 21 H 0.000000 22 H 4.927473 0.000000 23 H 3.583783 1.780583 0.000000 24 H 4.273289 2.503424 3.052935 0.000000 25 H 5.463627 2.501191 2.922703 2.772139 0.000000 26 H 4.034795 3.426481 2.352911 3.762607 2.406074 27 H 3.434446 5.038909 4.245014 3.577507 3.925648 28 H 6.202440 9.756334 8.006870 9.762492 9.430651 29 H 4.881043 8.867351 7.114188 8.803571 8.896694 30 H 4.035761 2.378740 2.301257 3.461530 4.625043 31 H 5.956215 3.889290 4.535481 2.411098 2.333280 32 H 5.077953 5.532837 4.604713 5.135927 3.746191 26 27 28 29 30 26 H 0.000000 27 H 3.039740 0.000000 28 H 7.044563 7.169157 0.000000 29 H 6.585775 6.550661 1.740536 0.000000 30 H 4.598530 5.701049 9.332671 8.112378 0.000000 31 H 4.052093 3.695062 10.500680 9.881504 5.643942 32 H 2.305770 2.731996 6.649949 6.617802 6.745153 31 32 31 H 0.000000 32 H 4.559465 0.000000 Framework group C1[X(C10H13N5O4)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.966089 -1.808696 0.429292 2 6 0 0.634271 1.683239 -0.748037 3 6 0 -3.107405 1.382299 1.140993 4 6 0 2.450242 0.740806 -0.179923 5 6 0 3.756539 0.344945 0.175197 6 6 0 1.484802 -0.270762 -0.188466 7 6 0 -3.085252 0.427537 -0.048929 8 6 0 -2.945591 -1.063085 0.319084 9 6 0 -1.419770 -1.218565 0.379050 10 6 0 -0.986352 -0.297927 -0.790687 11 7 0 4.782237 1.226558 0.252935 12 7 0 3.991303 -0.948822 0.470369 13 7 0 1.687343 -1.566054 0.116058 14 7 0 1.900191 1.959409 -0.530869 15 7 0 0.311397 0.351706 -0.551075 16 8 0 -3.301225 2.693161 0.634085 17 8 0 -3.426156 -1.902247 -0.716493 18 8 0 -0.998209 -2.542410 0.278190 19 8 0 -1.964491 0.709225 -0.913919 20 1 0 3.205187 -2.838883 0.683405 21 1 0 -0.128937 2.391018 -1.036862 22 1 0 -3.928560 1.083743 1.815135 23 1 0 -2.164905 1.302033 1.704023 24 1 0 -3.990816 0.604849 -0.641269 25 1 0 -3.415635 -1.305788 1.283151 26 1 0 -1.075555 -0.747091 1.315956 27 1 0 -0.919480 -0.881311 -1.716805 28 1 0 5.716516 0.860825 0.362940 29 1 0 4.658919 2.157253 -0.116882 30 1 0 -3.230833 3.314667 1.374047 31 1 0 -4.383999 -1.769418 -0.788445 32 1 0 -0.013980 -2.512043 0.279337 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7326184 0.2449653 0.1971948 311 basis functions, 584 primitive gaussians, 311 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1520.0711459980 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -963.513402837 A.U. after 8 cycles Convg = 0.7214D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000092387 RMS 0.000019609 Step number 27 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.26D+00 RLast= 1.77D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00123 0.00232 0.00256 0.00296 0.00374 Eigenvalues --- 0.00587 0.01330 0.01667 0.01748 0.02129 Eigenvalues --- 0.02146 0.02243 0.02317 0.02394 0.02776 Eigenvalues --- 0.03040 0.03071 0.03525 0.04123 0.04269 Eigenvalues --- 0.05106 0.05195 0.05354 0.05410 0.05495 Eigenvalues --- 0.05636 0.05938 0.06018 0.06138 0.06645 Eigenvalues --- 0.07287 0.07621 0.09044 0.10082 0.11033 Eigenvalues --- 0.13712 0.14061 0.15649 0.15940 0.15986 Eigenvalues --- 0.16002 0.16006 0.16060 0.16262 0.17873 Eigenvalues --- 0.18360 0.19632 0.20810 0.22171 0.23410 Eigenvalues --- 0.23756 0.24312 0.24712 0.25003 0.25054 Eigenvalues --- 0.26176 0.27498 0.28305 0.28818 0.33893 Eigenvalues --- 0.34169 0.34266 0.34403 0.34549 0.34734 Eigenvalues --- 0.35370 0.39051 0.39143 0.40077 0.40400 Eigenvalues --- 0.41229 0.42105 0.43211 0.43331 0.44176 Eigenvalues --- 0.47590 0.49887 0.50627 0.51135 0.51298 Eigenvalues --- 0.51334 0.51981 0.53048 0.53540 0.54639 Eigenvalues --- 0.55407 0.61176 0.63466 0.64000 0.82592 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.237 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.17984 0.23760 -0.91909 0.52666 -0.02501 Cosine: 0.927 > 0.500 Length: 1.080 GDIIS step was calculated using 5 of the last 27 vectors. Iteration 1 RMS(Cart)= 0.00204847 RMS(Int)= 0.00000122 Iteration 2 RMS(Cart)= 0.00000197 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52979 -0.00001 0.00001 -0.00001 -0.00000 2.52979 R2 2.52982 -0.00002 -0.00006 0.00000 -0.00006 2.52976 R3 2.05540 -0.00004 -0.00000 -0.00004 -0.00004 2.05536 R4 2.48266 -0.00005 -0.00005 -0.00005 -0.00010 2.48256 R5 2.61577 0.00004 0.00014 0.00002 0.00016 2.61593 R6 2.04130 -0.00004 -0.00004 -0.00003 -0.00007 2.04123 R7 2.88329 0.00001 0.00011 -0.00004 0.00008 2.88336 R8 2.68107 -0.00002 -0.00004 -0.00000 -0.00004 2.68103 R9 2.08547 -0.00000 -0.00000 0.00001 0.00001 2.08548 R10 2.08020 0.00001 0.00001 -0.00001 -0.00000 2.08020 R11 2.66527 -0.00001 0.00001 -0.00001 -0.00001 2.66527 R12 2.64252 -0.00004 -0.00005 -0.00002 -0.00006 2.64246 R13 2.61214 0.00003 -0.00001 0.00002 0.00001 2.61215 R14 2.56010 -0.00004 -0.00001 0.00006 0.00004 2.56014 R15 2.54663 -0.00002 -0.00003 -0.00001 -0.00004 2.54659 R16 2.54345 -0.00000 -0.00006 0.00001 -0.00005 2.54339 R17 2.60195 0.00003 0.00006 0.00003 0.00008 2.60203 R18 2.91342 -0.00008 -0.00034 -0.00008 -0.00042 2.91301 R19 2.72780 0.00004 0.00006 0.00007 0.00013 2.72793 R20 2.07212 0.00001 0.00000 0.00004 0.00004 2.07216 R21 2.90053 0.00000 -0.00023 0.00006 -0.00017 2.90036 R22 2.67752 0.00009 0.00026 0.00008 0.00034 2.67786 R23 2.07807 0.00001 -0.00001 0.00001 0.00000 2.07808 R24 2.92981 -0.00007 -0.00000 -0.00012 -0.00012 2.92969 R25 2.63239 -0.00006 -0.00002 -0.00011 -0.00014 2.63225 R26 2.08604 -0.00002 0.00001 -0.00000 0.00000 2.08605 R27 2.77963 -0.00002 -0.00024 0.00001 -0.00023 2.77940 R28 2.66331 0.00004 0.00030 0.00003 0.00033 2.66363 R29 2.07225 0.00001 0.00001 0.00001 0.00002 2.07227 R30 1.90735 -0.00002 0.00000 0.00001 0.00002 1.90737 R31 1.90681 -0.00002 0.00000 0.00001 0.00001 1.90682 R32 1.83096 -0.00001 0.00000 -0.00001 -0.00001 1.83095 R33 1.83244 0.00002 0.00002 0.00001 0.00003 1.83247 R34 1.86081 0.00001 0.00001 0.00002 0.00003 1.86084 A1 2.24244 0.00001 -0.00005 0.00004 -0.00001 2.24243 A2 2.01845 -0.00000 0.00003 -0.00002 0.00000 2.01845 A3 2.02229 -0.00000 0.00002 -0.00001 0.00001 2.02230 A4 1.98608 -0.00001 -0.00001 0.00001 -0.00000 1.98608 A5 2.19847 0.00000 0.00000 -0.00000 -0.00000 2.19847 A6 2.09848 0.00001 0.00002 -0.00001 0.00001 2.09849 A7 1.87707 -0.00004 -0.00011 -0.00009 -0.00020 1.87687 A8 1.89433 0.00001 -0.00005 0.00005 0.00001 1.89434 A9 1.91860 0.00003 0.00014 0.00001 0.00014 1.91874 A10 1.94611 0.00001 -0.00003 0.00000 -0.00003 1.94608 A11 1.94667 0.00001 -0.00000 0.00002 0.00002 1.94669 A12 1.88064 -0.00001 0.00005 0.00000 0.00005 1.88070 A13 2.02411 0.00002 -0.00001 0.00006 0.00005 2.02416 A14 2.31845 -0.00002 -0.00001 -0.00005 -0.00006 2.31839 A15 1.94062 0.00000 0.00002 -0.00001 0.00001 1.94063 A16 2.13297 0.00000 -0.00001 0.00002 0.00002 2.13299 A17 2.07825 -0.00001 0.00003 -0.00003 -0.00001 2.07825 A18 2.07178 0.00001 -0.00002 0.00001 -0.00001 2.07177 A19 2.20297 -0.00001 -0.00004 -0.00004 -0.00008 2.20289 A20 1.83687 -0.00000 0.00002 0.00001 0.00003 1.83690 A21 2.24324 0.00001 0.00002 0.00003 0.00005 2.24330 A22 2.00443 0.00004 0.00017 0.00014 0.00031 2.00474 A23 1.93531 -0.00002 -0.00006 -0.00007 -0.00013 1.93518 A24 1.88401 -0.00002 -0.00022 -0.00019 -0.00041 1.88359 A25 1.83525 -0.00000 0.00011 0.00004 0.00014 1.83539 A26 1.93918 0.00000 0.00006 0.00003 0.00009 1.93927 A27 1.86079 0.00000 -0.00007 0.00007 -0.00000 1.86079 A28 1.76942 0.00000 0.00008 -0.00004 0.00004 1.76946 A29 1.94705 -0.00000 -0.00003 0.00000 -0.00002 1.94703 A30 1.96485 -0.00000 0.00002 0.00009 0.00011 1.96496 A31 1.88150 0.00001 -0.00006 -0.00002 -0.00008 1.88142 A32 1.94798 0.00000 0.00019 0.00002 0.00021 1.94820 A33 1.94450 -0.00001 -0.00018 -0.00006 -0.00024 1.94427 A34 1.76020 0.00002 -0.00016 -0.00004 -0.00020 1.76000 A35 1.97608 -0.00000 -0.00007 -0.00009 -0.00017 1.97591 A36 1.87536 0.00000 0.00016 0.00007 0.00023 1.87558 A37 2.00987 -0.00004 0.00014 -0.00010 0.00003 2.00990 A38 1.87503 0.00001 -0.00024 0.00008 -0.00016 1.87487 A39 1.95302 0.00001 0.00014 0.00010 0.00024 1.95326 A40 1.96708 0.00001 0.00015 0.00017 0.00032 1.96740 A41 1.87161 -0.00002 -0.00022 -0.00009 -0.00031 1.87130 A42 1.91594 -0.00002 0.00003 -0.00018 -0.00015 1.91579 A43 1.88700 0.00002 -0.00006 -0.00006 -0.00012 1.88687 A44 1.89519 0.00000 0.00019 0.00002 0.00021 1.89540 A45 1.92693 0.00001 -0.00010 0.00015 0.00005 1.92698 A46 2.06153 -0.00001 -0.00035 0.00011 -0.00024 2.06129 A47 2.07907 0.00000 -0.00017 0.00009 -0.00009 2.07898 A48 2.07978 0.00000 -0.00020 0.00003 -0.00017 2.07961 A49 2.06749 -0.00001 -0.00002 -0.00001 -0.00003 2.06746 A50 1.95100 -0.00000 0.00008 -0.00001 0.00007 1.95107 A51 1.81325 0.00002 0.00003 0.00001 0.00004 1.81329 A52 1.84790 -0.00000 -0.00005 -0.00002 -0.00007 1.84783 A53 2.22366 0.00003 -0.00017 0.00004 -0.00012 2.22353 A54 2.20821 -0.00003 0.00018 -0.00003 0.00016 2.20838 A55 1.88586 -0.00000 -0.00005 0.00007 0.00002 1.88588 A56 1.88403 -0.00004 -0.00023 -0.00006 -0.00029 1.88373 A57 1.84740 -0.00008 0.00020 -0.00026 -0.00006 1.84734 A58 1.92518 -0.00001 -0.00011 -0.00000 -0.00012 1.92506 D1 0.00908 -0.00001 -0.00000 -0.00008 -0.00008 0.00901 D2 -3.13314 0.00000 -0.00002 0.00001 -0.00001 -3.13315 D3 0.00348 0.00001 -0.00002 0.00012 0.00009 0.00357 D4 -3.13748 -0.00000 -0.00000 0.00003 0.00003 -3.13745 D5 0.00806 -0.00000 -0.00008 -0.00000 -0.00008 0.00798 D6 3.13094 0.00001 0.00020 0.00006 0.00026 3.13120 D7 -0.01048 0.00001 0.00023 -0.00010 0.00014 -0.01035 D8 -3.06735 0.00002 0.00056 0.00001 0.00057 -3.06678 D9 -3.13455 -0.00000 -0.00003 -0.00016 -0.00019 -3.13473 D10 0.09177 0.00001 0.00030 -0.00005 0.00025 0.09202 D11 -3.09569 0.00001 0.00079 0.00034 0.00113 -3.09456 D12 1.11037 -0.00001 0.00058 0.00025 0.00083 1.11119 D13 -0.92192 0.00001 0.00082 0.00032 0.00115 -0.92078 D14 -0.98793 -0.00000 0.00067 0.00032 0.00099 -0.98695 D15 -3.06506 -0.00002 0.00045 0.00023 0.00069 -3.06438 D16 1.18583 0.00001 0.00070 0.00030 0.00101 1.18684 D17 1.06497 0.00001 0.00078 0.00036 0.00114 1.06610 D18 -1.01216 -0.00000 0.00056 0.00027 0.00084 -1.01132 D19 -3.04445 0.00002 0.00081 0.00034 0.00116 -3.04330 D20 -3.04745 0.00000 0.00036 0.00163 0.00199 -3.04546 D21 1.16090 0.00002 0.00050 0.00161 0.00211 1.16301 D22 -0.94253 0.00001 0.00046 0.00159 0.00205 -0.94048 D23 -3.11555 0.00001 0.00038 -0.00002 0.00036 -3.11519 D24 0.00546 0.00001 0.00020 0.00009 0.00028 0.00574 D25 0.02283 0.00000 0.00015 0.00002 0.00017 0.02300 D26 -3.13935 -0.00000 -0.00003 0.00013 0.00010 -3.13925 D27 0.00816 -0.00001 -0.00024 -0.00004 -0.00029 0.00787 D28 3.13556 0.00000 0.00006 -0.00013 -0.00007 3.13549 D29 -3.13090 -0.00000 -0.00006 -0.00008 -0.00014 -3.13104 D30 -0.00351 0.00001 0.00024 -0.00016 0.00008 -0.00342 D31 -3.14111 0.00000 0.00012 0.00006 0.00018 -3.14093 D32 -0.00262 -0.00000 -0.00011 0.00010 -0.00000 -0.00262 D33 -2.96983 0.00001 0.00068 -0.00008 0.00060 -2.96924 D34 -0.20433 0.00000 -0.00146 0.00060 -0.00087 -0.20520 D35 0.19227 0.00001 0.00087 -0.00019 0.00068 0.19294 D36 2.95777 0.00000 -0.00128 0.00049 -0.00079 2.95698 D37 -0.01318 -0.00000 -0.00009 -0.00003 -0.00012 -0.01330 D38 3.10856 -0.00000 -0.00027 0.00007 -0.00020 3.10836 D39 -0.01224 0.00000 0.00015 -0.00005 0.00010 -0.01213 D40 -3.13632 -0.00001 -0.00022 0.00006 -0.00017 -3.13649 D41 0.00789 -0.00001 -0.00027 0.00015 -0.00012 0.00776 D42 3.06574 -0.00002 -0.00062 0.00005 -0.00057 3.06517 D43 3.13484 0.00000 0.00004 0.00006 0.00010 3.13494 D44 -0.09049 -0.00001 -0.00031 -0.00004 -0.00035 -0.09084 D45 -1.53082 0.00000 -0.00035 -0.00020 -0.00055 -1.53137 D46 2.75381 -0.00001 -0.00031 -0.00016 -0.00047 2.75334 D47 0.55272 0.00001 -0.00006 -0.00016 -0.00022 0.55250 D48 0.60140 0.00001 -0.00024 -0.00019 -0.00043 0.60098 D49 -1.39716 -0.00001 -0.00020 -0.00015 -0.00035 -1.39750 D50 2.68494 0.00001 0.00004 -0.00014 -0.00010 2.68484 D51 2.60794 0.00001 -0.00024 -0.00007 -0.00031 2.60763 D52 0.60938 -0.00000 -0.00020 -0.00003 -0.00023 0.60915 D53 -1.59171 0.00001 0.00005 -0.00003 0.00002 -1.59169 D54 1.87846 0.00003 0.00133 0.00072 0.00205 1.88051 D55 -0.29792 -0.00001 0.00109 0.00057 0.00166 -0.29627 D56 -2.35817 -0.00001 0.00100 0.00048 0.00148 -2.35669 D57 -0.65073 -0.00002 -0.00055 -0.00025 -0.00081 -0.65153 D58 -2.80778 0.00001 -0.00058 -0.00005 -0.00063 -2.80841 D59 1.30986 -0.00001 -0.00083 -0.00016 -0.00099 1.30886 D60 1.39614 -0.00002 -0.00057 -0.00027 -0.00084 1.39530 D61 -0.76091 0.00001 -0.00059 -0.00007 -0.00067 -0.76158 D62 -2.92646 -0.00000 -0.00085 -0.00018 -0.00103 -2.92749 D63 -2.74626 -0.00003 -0.00071 -0.00035 -0.00106 -2.74732 D64 1.37988 0.00001 -0.00073 -0.00015 -0.00088 1.37899 D65 -0.78568 -0.00001 -0.00099 -0.00026 -0.00124 -0.78692 D66 -1.16059 0.00001 -0.00026 0.00171 0.00145 -1.15914 D67 -3.08862 0.00001 -0.00031 0.00176 0.00145 -3.08717 D68 1.05164 0.00000 -0.00040 0.00179 0.00139 1.05303 D69 2.57827 0.00001 0.00101 0.00055 0.00157 2.57983 D70 0.50370 0.00000 0.00114 0.00059 0.00173 0.50543 D71 -1.59008 0.00001 0.00137 0.00057 0.00194 -1.58814 D72 -1.57131 0.00001 0.00089 0.00036 0.00124 -1.57007 D73 2.63730 -0.00000 0.00101 0.00039 0.00141 2.63871 D74 0.54353 0.00001 0.00125 0.00037 0.00162 0.54514 D75 0.61744 -0.00000 0.00098 0.00047 0.00146 0.61889 D76 -1.45713 -0.00001 0.00111 0.00051 0.00162 -1.45551 D77 2.73228 -0.00000 0.00134 0.00049 0.00183 2.73411 D78 3.08958 -0.00001 -0.00122 -0.00064 -0.00187 3.08771 D79 1.07669 -0.00001 -0.00106 -0.00045 -0.00151 1.07518 D80 -1.07109 0.00000 -0.00096 -0.00055 -0.00151 -1.07260 D81 -2.33924 -0.00000 0.00056 -0.00027 0.00028 -2.33896 D82 0.90380 0.00001 0.00097 -0.00015 0.00082 0.90462 D83 -0.27366 -0.00001 0.00034 -0.00032 0.00002 -0.27365 D84 2.96938 0.00000 0.00075 -0.00020 0.00055 2.96994 D85 1.81732 0.00001 0.00029 -0.00017 0.00013 1.81745 D86 -1.22281 0.00002 0.00070 -0.00004 0.00066 -1.22215 D87 -0.13278 -0.00000 -0.00142 -0.00074 -0.00216 -0.13494 D88 -2.25832 -0.00001 -0.00144 -0.00086 -0.00229 -2.26061 D89 1.95396 -0.00003 -0.00157 -0.00094 -0.00251 1.95146 Item Value Threshold Converged? Maximum Force 0.000092 0.002500 YES RMS Force 0.000020 0.001667 YES Maximum Displacement 0.007495 0.010000 YES RMS Displacement 0.002048 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,12) 1.3387 -DE/DX = 0.0 ! ! R2 R(1,13) 1.3387 -DE/DX = 0.0 ! ! R3 R(1,20) 1.0877 -DE/DX = 0.0 ! ! R4 R(2,14) 1.3138 -DE/DX = -0.0001 ! ! R5 R(2,15) 1.3842 -DE/DX = 0.0 ! ! R6 R(2,21) 1.0802 -DE/DX = 0.0 ! ! R7 R(3,7) 1.5258 -DE/DX = 0.0 ! ! R8 R(3,16) 1.4188 -DE/DX = 0.0 ! ! R9 R(3,22) 1.1036 -DE/DX = 0.0 ! ! R10 R(3,23) 1.1008 -DE/DX = 0.0 ! ! R11 R(4,5) 1.4104 -DE/DX = 0.0 ! ! R12 R(4,6) 1.3984 -DE/DX = 0.0 ! ! R13 R(4,14) 1.3823 -DE/DX = 0.0 ! ! R14 R(5,11) 1.3547 -DE/DX = 0.0 ! ! R15 R(5,12) 1.3476 -DE/DX = 0.0 ! ! R16 R(6,13) 1.3459 -DE/DX = 0.0 ! ! R17 R(6,15) 1.3769 -DE/DX = 0.0 ! ! R18 R(7,8) 1.5417 -DE/DX = -0.0001 ! ! R19 R(7,19) 1.4435 -DE/DX = 0.0 ! ! R20 R(7,24) 1.0965 -DE/DX = 0.0 ! ! R21 R(8,9) 1.5349 -DE/DX = 0.0 ! ! R22 R(8,17) 1.4169 -DE/DX = 0.0001 ! ! R23 R(8,25) 1.0997 -DE/DX = 0.0 ! ! R24 R(9,10) 1.5504 -DE/DX = -0.0001 ! ! R25 R(9,18) 1.393 -DE/DX = -0.0001 ! ! R26 R(9,26) 1.1039 -DE/DX = 0.0 ! ! R27 R(10,15) 1.4709 -DE/DX = 0.0 ! ! R28 R(10,19) 1.4094 -DE/DX = 0.0 ! ! R29 R(10,27) 1.0966 -DE/DX = 0.0 ! ! R30 R(11,28) 1.0093 -DE/DX = 0.0 ! ! R31 R(11,29) 1.009 -DE/DX = 0.0 ! ! R32 R(16,30) 0.9689 -DE/DX = 0.0 ! ! R33 R(17,31) 0.9697 -DE/DX = 0.0 ! ! R34 R(18,32) 0.9847 -DE/DX = 0.0 ! ! A1 A(12,1,13) 128.4824 -DE/DX = 0.0 ! ! A2 A(12,1,20) 115.6488 -DE/DX = 0.0 ! ! A3 A(13,1,20) 115.8688 -DE/DX = 0.0 ! ! A4 A(14,2,15) 113.7942 -DE/DX = 0.0 ! ! A5 A(14,2,21) 125.9632 -DE/DX = 0.0 ! ! A6 A(15,2,21) 120.234 -DE/DX = 0.0 ! ! A7 A(7,3,16) 107.5482 -DE/DX = 0.0 ! ! A8 A(7,3,22) 108.5371 -DE/DX = 0.0 ! ! A9 A(7,3,23) 109.9276 -DE/DX = 0.0 ! ! A10 A(16,3,22) 111.5038 -DE/DX = 0.0 ! ! A11 A(16,3,23) 111.5358 -DE/DX = 0.0 ! ! A12 A(22,3,23) 107.7528 -DE/DX = 0.0 ! ! A13 A(5,4,6) 115.9731 -DE/DX = 0.0 ! ! A14 A(5,4,14) 132.8374 -DE/DX = 0.0 ! ! A15 A(6,4,14) 111.1893 -DE/DX = 0.0 ! ! A16 A(4,5,11) 122.2103 -DE/DX = 0.0 ! ! A17 A(4,5,12) 119.0751 -DE/DX = 0.0 ! ! A18 A(11,5,12) 118.7044 -DE/DX = 0.0 ! ! A19 A(4,6,13) 126.2208 -DE/DX = 0.0 ! ! A20 A(4,6,15) 105.2451 -DE/DX = 0.0 ! ! A21 A(13,6,15) 128.5283 -DE/DX = 0.0 ! ! A22 A(3,7,8) 114.8455 -DE/DX = 0.0 ! ! A23 A(3,7,19) 110.885 -DE/DX = 0.0 ! ! A24 A(3,7,24) 107.9457 -DE/DX = 0.0 ! ! A25 A(8,7,19) 105.152 -DE/DX = 0.0 ! ! A26 A(8,7,24) 111.1067 -DE/DX = 0.0 ! ! A27 A(19,7,24) 106.6157 -DE/DX = 0.0 ! ! A28 A(7,8,9) 101.3802 -DE/DX = 0.0 ! ! A29 A(7,8,17) 111.5579 -DE/DX = 0.0 ! ! A30 A(7,8,25) 112.5778 -DE/DX = 0.0 ! ! A31 A(9,8,17) 107.8019 -DE/DX = 0.0 ! ! A32 A(9,8,25) 111.6112 -DE/DX = 0.0 ! ! A33 A(17,8,25) 111.4117 -DE/DX = 0.0 ! ! A34 A(8,9,10) 100.8521 -DE/DX = 0.0 ! ! A35 A(8,9,18) 113.221 -DE/DX = 0.0 ! ! A36 A(8,9,26) 107.4499 -DE/DX = 0.0 ! ! A37 A(10,9,18) 115.1571 -DE/DX = 0.0 ! ! A38 A(10,9,26) 107.4313 -DE/DX = 0.0 ! ! A39 A(18,9,26) 111.8999 -DE/DX = 0.0 ! ! A40 A(9,10,15) 112.7056 -DE/DX = 0.0 ! ! A41 A(9,10,19) 107.2354 -DE/DX = 0.0 ! ! A42 A(9,10,27) 109.7754 -DE/DX = 0.0 ! ! A43 A(15,10,19) 108.1169 -DE/DX = 0.0 ! ! A44 A(15,10,27) 108.5863 -DE/DX = 0.0 ! ! A45 A(19,10,27) 110.405 -DE/DX = 0.0 ! ! A46 A(5,11,28) 118.1167 -DE/DX = 0.0 ! ! A47 A(5,11,29) 119.122 -DE/DX = 0.0 ! ! A48 A(28,11,29) 119.1626 -DE/DX = 0.0 ! ! A49 A(1,12,5) 118.4582 -DE/DX = 0.0 ! ! A50 A(1,13,6) 111.7841 -DE/DX = 0.0 ! ! A51 A(2,14,4) 103.8915 -DE/DX = 0.0 ! ! A52 A(2,15,6) 105.8768 -DE/DX = 0.0 ! ! A53 A(2,15,10) 127.4062 -DE/DX = 0.0 ! ! A54 A(6,15,10) 126.5214 -DE/DX = 0.0 ! ! A55 A(3,16,30) 108.052 -DE/DX = 0.0 ! ! A56 A(8,17,31) 107.9468 -DE/DX = 0.0 ! ! A57 A(9,18,32) 105.8483 -DE/DX = -0.0001 ! ! A58 A(7,19,10) 110.3047 -DE/DX = 0.0 ! ! D1 D(13,1,12,5) 0.5205 -DE/DX = 0.0 ! ! D2 D(20,1,12,5) -179.5158 -DE/DX = 0.0 ! ! D3 D(12,1,13,6) 0.1994 -DE/DX = 0.0 ! ! D4 D(20,1,13,6) -179.7643 -DE/DX = 0.0 ! ! D5 D(15,2,14,4) 0.4619 -DE/DX = 0.0 ! ! D6 D(21,2,14,4) 179.3899 -DE/DX = 0.0 ! ! D7 D(14,2,15,6) -0.6007 -DE/DX = 0.0 ! ! D8 D(14,2,15,10) -175.7464 -DE/DX = 0.0 ! ! D9 D(21,2,15,6) -179.5964 -DE/DX = 0.0 ! ! D10 D(21,2,15,10) 5.2579 -DE/DX = 0.0 ! ! D11 D(16,3,7,8) -177.37 -DE/DX = 0.0 ! ! D12 D(16,3,7,19) 63.6194 -DE/DX = 0.0 ! ! D13 D(16,3,7,24) -52.8224 -DE/DX = 0.0 ! ! D14 D(22,3,7,8) -56.6044 -DE/DX = 0.0 ! ! D15 D(22,3,7,19) -175.615 -DE/DX = 0.0 ! ! D16 D(22,3,7,24) 67.9432 -DE/DX = 0.0 ! ! D17 D(23,3,7,8) 61.0181 -DE/DX = 0.0 ! ! D18 D(23,3,7,19) -57.9925 -DE/DX = 0.0 ! ! D19 D(23,3,7,24) -174.4343 -DE/DX = 0.0 ! ! D20 D(7,3,16,30) -174.6058 -DE/DX = 0.0 ! ! D21 D(22,3,16,30) 66.5147 -DE/DX = 0.0 ! ! D22 D(23,3,16,30) -54.0027 -DE/DX = 0.0 ! ! D23 D(6,4,5,11) -178.5078 -DE/DX = 0.0 ! ! D24 D(6,4,5,12) 0.3129 -DE/DX = 0.0 ! ! D25 D(14,4,5,11) 1.3078 -DE/DX = 0.0 ! ! D26 D(14,4,5,12) -179.8715 -DE/DX = 0.0 ! ! D27 D(5,4,6,13) 0.4674 -DE/DX = 0.0 ! ! D28 D(5,4,6,15) 179.6541 -DE/DX = 0.0 ! ! D29 D(14,4,6,13) -179.3876 -DE/DX = 0.0 ! ! D30 D(14,4,6,15) -0.2009 -DE/DX = 0.0 ! ! D31 D(5,4,14,2) -179.9722 -DE/DX = 0.0 ! ! D32 D(6,4,14,2) -0.15 -DE/DX = 0.0 ! ! D33 D(4,5,11,28) -170.159 -DE/DX = 0.0 ! ! D34 D(4,5,11,29) -11.7073 -DE/DX = 0.0 ! ! D35 D(12,5,11,28) 11.0161 -DE/DX = 0.0 ! ! D36 D(12,5,11,29) 169.4679 -DE/DX = 0.0 ! ! D37 D(4,5,12,1) -0.7551 -DE/DX = 0.0 ! ! D38 D(11,5,12,1) 178.1073 -DE/DX = 0.0 ! ! D39 D(4,6,13,1) -0.701 -DE/DX = 0.0 ! ! D40 D(15,6,13,1) -179.698 -DE/DX = 0.0 ! ! D41 D(4,6,15,2) 0.452 -DE/DX = 0.0 ! ! D42 D(4,6,15,10) 175.654 -DE/DX = 0.0 ! ! D43 D(13,6,15,2) 179.6133 -DE/DX = 0.0 ! ! D44 D(13,6,15,10) -5.1847 -DE/DX = 0.0 ! ! D45 D(3,7,8,9) -87.7093 -DE/DX = 0.0 ! ! D46 D(3,7,8,17) 157.7818 -DE/DX = 0.0 ! ! D47 D(3,7,8,25) 31.6686 -DE/DX = 0.0 ! ! D48 D(19,7,8,9) 34.4577 -DE/DX = 0.0 ! ! D49 D(19,7,8,17) -80.0511 -DE/DX = 0.0 ! ! D50 D(19,7,8,25) 153.8357 -DE/DX = 0.0 ! ! D51 D(24,7,8,9) 149.4238 -DE/DX = 0.0 ! ! D52 D(24,7,8,17) 34.9149 -DE/DX = 0.0 ! ! D53 D(24,7,8,25) -91.1983 -DE/DX = 0.0 ! ! D54 D(3,7,19,10) 107.6278 -DE/DX = 0.0 ! ! D55 D(8,7,19,10) -17.0697 -DE/DX = 0.0 ! ! D56 D(24,7,19,10) -135.1131 -DE/DX = 0.0 ! ! D57 D(7,8,9,10) -37.2838 -DE/DX = 0.0 ! ! D58 D(7,8,9,18) -160.8737 -DE/DX = 0.0 ! ! D59 D(7,8,9,26) 75.0493 -DE/DX = 0.0 ! ! D60 D(17,8,9,10) 79.9929 -DE/DX = 0.0 ! ! D61 D(17,8,9,18) -43.5969 -DE/DX = 0.0 ! ! D62 D(17,8,9,26) -167.6739 -DE/DX = 0.0 ! ! D63 D(25,8,9,10) -157.3491 -DE/DX = 0.0 ! ! D64 D(25,8,9,18) 79.061 -DE/DX = 0.0 ! ! D65 D(25,8,9,26) -45.016 -DE/DX = 0.0 ! ! D66 D(7,8,17,31) -66.4966 -DE/DX = 0.0 ! ! D67 D(9,8,17,31) -176.965 -DE/DX = 0.0 ! ! D68 D(25,8,17,31) 60.2547 -DE/DX = 0.0 ! ! D69 D(8,9,10,15) 147.7239 -DE/DX = 0.0 ! ! D70 D(8,9,10,19) 28.8597 -DE/DX = 0.0 ! ! D71 D(8,9,10,27) -91.1047 -DE/DX = 0.0 ! ! D72 D(18,9,10,15) -90.0297 -DE/DX = 0.0 ! ! D73 D(18,9,10,19) 151.1061 -DE/DX = 0.0 ! ! D74 D(18,9,10,27) 31.1417 -DE/DX = 0.0 ! ! D75 D(26,9,10,15) 35.3766 -DE/DX = 0.0 ! ! D76 D(26,9,10,19) -83.4876 -DE/DX = 0.0 ! ! D77 D(26,9,10,27) 156.548 -DE/DX = 0.0 ! ! D78 D(8,9,18,32) 177.0199 -DE/DX = 0.0 ! ! D79 D(10,9,18,32) 61.6896 -DE/DX = 0.0 ! ! D80 D(26,9,18,32) -61.3688 -DE/DX = 0.0 ! ! D81 D(9,10,15,2) -134.0288 -DE/DX = 0.0 ! ! D82 D(9,10,15,6) 51.7842 -DE/DX = 0.0 ! ! D83 D(19,10,15,2) -15.6797 -DE/DX = 0.0 ! ! D84 D(19,10,15,6) 170.1332 -DE/DX = 0.0 ! ! D85 D(27,10,15,2) 104.125 -DE/DX = 0.0 ! ! D86 D(27,10,15,6) -70.062 -DE/DX = 0.0 ! ! D87 D(9,10,19,7) -7.6079 -DE/DX = 0.0 ! ! D88 D(15,10,19,7) -129.3922 -DE/DX = 0.0 ! ! D89 D(27,10,19,7) 111.9538 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.360859 0.000000 3 C 6.897557 4.202277 0.000000 4 C 2.671555 2.123366 5.748371 0.000000 5 C 2.308148 3.520220 7.008751 1.410401 0.000000 6 C 2.222853 2.203326 5.058502 1.398362 2.381624 7 C 6.469016 3.987529 1.525770 5.545898 6.845960 8 C 5.959533 4.636426 2.584883 5.711220 6.849948 9 C 4.425668 3.729595 3.192673 4.373623 5.411127 10 C 4.403699 2.559933 3.324667 3.641727 4.882749 11 N 3.541506 4.291401 7.940992 2.421058 1.354747 12 N 1.338706 4.436432 7.501701 2.377519 1.347618 13 N 1.338724 3.523283 5.721266 2.447697 2.817265 14 N 4.031956 1.313768 5.310762 1.382285 2.559502 15 N 3.560315 1.384205 3.951382 2.205404 3.520869 16 O 7.719319 4.291658 1.418760 6.128105 7.452297 17 O 6.494795 5.416989 3.786832 6.465732 7.578660 18 O 4.034455 4.644808 4.538334 4.783429 5.563727 19 O 5.696908 2.780249 2.445801 4.475445 5.835157 20 H 1.087670 5.395204 7.607666 3.758916 3.270936 21 H 5.419077 1.080212 3.825158 3.179577 4.555483 22 H 7.604140 5.267701 1.103585 6.692307 7.892780 23 H 6.134222 3.740762 1.100796 5.016354 6.190059 24 H 7.441090 4.750342 2.135720 6.458989 7.794593 25 H 6.458203 5.427867 2.709433 6.382605 7.442618 26 H 4.271776 3.618021 2.948445 4.108861 5.083602 27 H 4.534691 3.151122 4.251818 4.043302 5.191197 28 H 3.833484 5.266864 8.873493 3.313254 2.035409 29 H 4.346577 4.101322 7.905605 2.624605 2.045497 30 H 8.095879 4.701471 1.950281 6.427612 7.686343 31 H 7.450384 6.091429 3.909699 7.306050 8.465666 32 H 3.065615 4.367621 5.047536 4.106621 4.731812 6 7 8 9 10 6 C 0.000000 7 C 4.625202 0.000000 8 C 4.529212 1.541717 0.000000 9 C 3.107563 2.380472 1.534893 0.000000 10 C 2.543622 2.341342 2.378166 1.550391 0.000000 11 N 3.648270 7.913719 8.060158 6.667790 6.057212 12 N 2.678876 7.227840 6.939484 5.418562 5.176001 13 N 1.345934 5.174872 4.664577 3.137526 3.094993 14 N 2.294221 5.237704 5.774036 4.685042 3.673582 15 N 1.376891 3.434404 3.656060 2.515517 1.470915 16 O 5.689243 2.376174 3.786170 4.348162 4.041685 17 O 5.201737 2.447397 1.416882 2.386047 2.920957 18 O 3.397573 3.644632 2.445888 1.393001 2.486030 19 O 3.658454 1.443490 2.371484 2.384296 1.409361 20 H 3.211717 7.125689 6.412352 4.910020 5.118438 21 H 3.226299 3.683893 4.658643 4.086582 2.833053 22 H 5.929047 2.148606 2.795222 3.695536 4.166042 23 H 4.401768 2.164399 2.849792 2.943501 3.189426 24 H 5.563643 1.096518 2.190154 3.313029 3.140721 25 H 5.220270 2.210884 1.099669 2.192825 3.349329 26 H 3.007592 2.698434 2.142578 1.103886 2.155842 27 H 2.913617 3.030753 2.878022 2.180972 1.096587 28 H 4.414968 8.822046 8.873299 7.433082 6.899421 29 H 3.996923 7.935284 8.269777 6.970836 6.192819 30 H 6.126498 3.222045 4.512098 4.981984 4.772275 31 H 6.086771 2.657111 1.947960 3.233131 3.702607 32 H 2.736518 4.263989 3.270382 1.912923 2.644384 11 12 13 14 15 11 N 0.000000 12 N 2.324894 0.000000 13 N 4.170825 2.411377 0.000000 14 N 3.075322 3.719279 3.590641 0.000000 15 N 4.626035 4.034405 2.452773 2.260395 0.000000 16 O 8.224266 8.153025 6.579900 5.380543 4.465205 17 O 8.837812 7.572078 5.191728 6.581551 4.367719 18 O 6.900675 5.241344 2.862124 5.414949 3.283086 19 O 6.866405 6.335366 4.424211 4.079884 2.332197 20 H 4.381803 2.058080 2.060540 5.118699 4.480827 21 H 5.209527 5.513861 4.504056 2.135340 2.142120 22 H 8.850924 8.286371 6.437908 6.343884 4.910404 23 H 7.097474 6.669869 5.058397 4.685285 3.481474 24 H 8.840394 8.207549 6.125998 6.045741 4.310598 25 H 8.641714 7.459944 5.241206 6.496937 4.472409 26 H 6.272084 5.140892 3.121549 4.426169 2.572313 27 H 6.390036 5.376251 3.259415 4.174527 2.096262 28 H 1.009326 2.502543 4.710087 4.070641 5.505446 29 H 1.009041 3.230832 4.769437 2.796624 4.727522 30 H 8.356219 8.435237 7.042190 5.638514 5.003262 31 H 9.699496 8.509035 6.141717 7.311740 5.157738 32 H 6.081244 4.303771 1.953474 4.930960 2.999418 16 17 18 19 20 16 O 0.000000 17 O 4.791393 0.000000 18 O 5.730772 2.700764 0.000000 19 O 2.849417 2.999205 3.595547 0.000000 20 H 8.540453 6.841909 4.233277 6.470401 0.000000 21 H 3.598161 5.422768 5.179161 2.492549 6.436425 22 H 2.092523 3.946858 4.908986 3.383130 8.219377 23 H 2.090748 4.209165 4.263089 2.691693 6.857604 24 H 2.542265 2.570998 4.439182 2.047248 8.086811 25 H 4.052897 2.086732 2.895363 3.315602 6.822416 26 H 4.153780 3.315201 2.075117 2.807741 4.806295 27 H 4.896554 2.885543 2.597201 2.065546 5.158098 28 H 9.206011 9.611878 7.528395 7.787890 4.483002 29 H 8.013429 9.066836 7.365189 6.826537 5.264519 30 H 0.968901 5.623585 6.363243 3.691441 8.931155 31 H 4.807349 0.969683 3.633016 3.466040 7.804220 32 H 6.166520 3.606448 0.984698 3.950307 3.260849 21 22 23 24 25 21 H 0.000000 22 H 4.927473 0.000000 23 H 3.583783 1.780583 0.000000 24 H 4.273289 2.503424 3.052935 0.000000 25 H 5.463627 2.501191 2.922703 2.772139 0.000000 26 H 4.034795 3.426481 2.352911 3.762607 2.406074 27 H 3.434446 5.038909 4.245014 3.577507 3.925648 28 H 6.202440 9.756334 8.006870 9.762492 9.430651 29 H 4.881043 8.867351 7.114188 8.803571 8.896694 30 H 4.035761 2.378740 2.301257 3.461530 4.625043 31 H 5.956215 3.889290 4.535481 2.411098 2.333280 32 H 5.077953 5.532837 4.604713 5.135927 3.746191 26 27 28 29 30 26 H 0.000000 27 H 3.039740 0.000000 28 H 7.044563 7.169157 0.000000 29 H 6.585775 6.550661 1.740536 0.000000 30 H 4.598530 5.701049 9.332671 8.112378 0.000000 31 H 4.052093 3.695062 10.500680 9.881504 5.643942 32 H 2.305770 2.731996 6.649949 6.617802 6.745153 31 32 31 H 0.000000 32 H 4.559465 0.000000 Framework group C1[X(C10H13N5O4)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.966089 -1.808696 0.429292 2 6 0 0.634271 1.683239 -0.748037 3 6 0 -3.107405 1.382299 1.140993 4 6 0 2.450242 0.740806 -0.179923 5 6 0 3.756539 0.344945 0.175197 6 6 0 1.484802 -0.270762 -0.188466 7 6 0 -3.085252 0.427537 -0.048929 8 6 0 -2.945591 -1.063085 0.319084 9 6 0 -1.419770 -1.218565 0.379050 10 6 0 -0.986352 -0.297927 -0.790687 11 7 0 4.782237 1.226558 0.252935 12 7 0 3.991303 -0.948822 0.470369 13 7 0 1.687343 -1.566054 0.116058 14 7 0 1.900191 1.959409 -0.530869 15 7 0 0.311397 0.351706 -0.551075 16 8 0 -3.301225 2.693161 0.634085 17 8 0 -3.426156 -1.902247 -0.716493 18 8 0 -0.998209 -2.542410 0.278190 19 8 0 -1.964491 0.709225 -0.913919 20 1 0 3.205187 -2.838883 0.683405 21 1 0 -0.128937 2.391018 -1.036862 22 1 0 -3.928560 1.083743 1.815135 23 1 0 -2.164905 1.302033 1.704023 24 1 0 -3.990816 0.604849 -0.641269 25 1 0 -3.415635 -1.305788 1.283151 26 1 0 -1.075555 -0.747091 1.315956 27 1 0 -0.919480 -0.881311 -1.716805 28 1 0 5.716516 0.860825 0.362940 29 1 0 4.658919 2.157253 -0.116882 30 1 0 -3.230833 3.314667 1.374047 31 1 0 -4.383999 -1.769418 -0.788445 32 1 0 -0.013980 -2.512043 0.279337 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7326184 0.2449653 0.1971948 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16864 -19.15718 -19.15517 -19.12968 -14.39875 Alpha occ. eigenvalues -- -14.36265 -14.33980 -14.32830 -14.32552 -10.28496 Alpha occ. eigenvalues -- -10.27840 -10.25951 -10.25500 -10.25444 -10.25205 Alpha occ. eigenvalues -- -10.25178 -10.24804 -10.24633 -10.21359 -1.07512 Alpha occ. eigenvalues -- -1.03509 -1.03185 -1.02388 -1.00858 -0.98036 Alpha occ. eigenvalues -- -0.93934 -0.89364 -0.86320 -0.78983 -0.76622 Alpha occ. eigenvalues -- -0.75861 -0.69340 -0.66413 -0.65096 -0.62525 Alpha occ. eigenvalues -- -0.60149 -0.58643 -0.56676 -0.55659 -0.54643 Alpha occ. eigenvalues -- -0.52271 -0.51518 -0.51197 -0.50145 -0.48381 Alpha occ. eigenvalues -- -0.47064 -0.45945 -0.45589 -0.44796 -0.43829 Alpha occ. eigenvalues -- -0.43306 -0.42580 -0.41970 -0.39948 -0.38243 Alpha occ. eigenvalues -- -0.36933 -0.36084 -0.35903 -0.34751 -0.32832 Alpha occ. eigenvalues -- -0.31658 -0.29038 -0.28602 -0.28406 -0.28315 Alpha occ. eigenvalues -- -0.27187 -0.26590 -0.25916 -0.25114 -0.22240 Alpha virt. eigenvalues -- -0.02302 0.00224 0.04009 0.05796 0.06017 Alpha virt. eigenvalues -- 0.08242 0.08646 0.09165 0.11294 0.12736 Alpha virt. eigenvalues -- 0.13107 0.14326 0.14671 0.15061 0.15743 Alpha virt. eigenvalues -- 0.15989 0.16872 0.17052 0.19529 0.20682 Alpha virt. eigenvalues -- 0.21360 0.22447 0.23308 0.24701 0.25025 Alpha virt. eigenvalues -- 0.25598 0.26142 0.27817 0.29366 0.30099 Alpha virt. eigenvalues -- 0.31902 0.32373 0.33693 0.35107 0.38094 Alpha virt. eigenvalues -- 0.39601 0.44866 0.48185 0.49422 0.50744 Alpha virt. eigenvalues -- 0.51759 0.52336 0.53486 0.54412 0.55895 Alpha virt. eigenvalues -- 0.56704 0.58126 0.58541 0.59048 0.59638 Alpha virt. eigenvalues -- 0.59834 0.61102 0.61510 0.63340 0.63868 Alpha virt. eigenvalues -- 0.64548 0.65299 0.66134 0.66983 0.68554 Alpha virt. eigenvalues -- 0.68984 0.69647 0.70883 0.74002 0.74527 Alpha virt. eigenvalues -- 0.74845 0.75916 0.76159 0.77449 0.79084 Alpha virt. eigenvalues -- 0.80783 0.80957 0.81840 0.83037 0.83634 Alpha virt. eigenvalues -- 0.84581 0.85923 0.86038 0.86269 0.87110 Alpha virt. eigenvalues -- 0.87372 0.87769 0.88591 0.90294 0.91865 Alpha virt. eigenvalues -- 0.92805 0.93111 0.95103 0.96434 0.97583 Alpha virt. eigenvalues -- 0.98190 0.98261 0.98838 1.00289 1.01256 Alpha virt. eigenvalues -- 1.02610 1.03849 1.04595 1.05260 1.08795 Alpha virt. eigenvalues -- 1.11261 1.12842 1.14455 1.17461 1.18861 Alpha virt. eigenvalues -- 1.21353 1.22682 1.24660 1.27221 1.28183 Alpha virt. eigenvalues -- 1.30045 1.30886 1.32004 1.32296 1.33808 Alpha virt. eigenvalues -- 1.34593 1.37004 1.39326 1.40088 1.41176 Alpha virt. eigenvalues -- 1.43203 1.46041 1.46411 1.47906 1.48902 Alpha virt. eigenvalues -- 1.50277 1.51334 1.52407 1.54345 1.57450 Alpha virt. eigenvalues -- 1.58538 1.59537 1.61989 1.63049 1.64064 Alpha virt. eigenvalues -- 1.68114 1.69519 1.71554 1.72331 1.73922 Alpha virt. eigenvalues -- 1.74259 1.75355 1.76196 1.77720 1.79726 Alpha virt. eigenvalues -- 1.80130 1.81481 1.82377 1.84101 1.85962 Alpha virt. eigenvalues -- 1.87585 1.90122 1.91102 1.91923 1.94161 Alpha virt. eigenvalues -- 1.94917 1.97039 1.98069 1.99340 2.01115 Alpha virt. eigenvalues -- 2.03213 2.03939 2.06968 2.09065 2.09859 Alpha virt. eigenvalues -- 2.11956 2.13239 2.14827 2.16135 2.16362 Alpha virt. eigenvalues -- 2.17679 2.18989 2.20754 2.22367 2.23337 Alpha virt. eigenvalues -- 2.23793 2.25947 2.27069 2.28897 2.33038 Alpha virt. eigenvalues -- 2.33756 2.36917 2.38240 2.39325 2.40464 Alpha virt. eigenvalues -- 2.40769 2.42403 2.43350 2.44120 2.46561 Alpha virt. eigenvalues -- 2.48169 2.49243 2.50572 2.51688 2.55737 Alpha virt. eigenvalues -- 2.56106 2.59151 2.62098 2.63317 2.64316 Alpha virt. eigenvalues -- 2.65921 2.66499 2.67110 2.70311 2.73041 Alpha virt. eigenvalues -- 2.74152 2.75052 2.76379 2.79246 2.82060 Alpha virt. eigenvalues -- 2.85560 2.87991 2.91616 2.93598 2.97888 Alpha virt. eigenvalues -- 2.99395 3.00976 3.01820 3.08325 3.20884 Alpha virt. eigenvalues -- 3.27759 3.44049 3.74743 3.78939 3.85186 Alpha virt. eigenvalues -- 3.99814 4.03442 4.07092 4.12560 4.16043 Alpha virt. eigenvalues -- 4.18852 4.25260 4.30421 4.34824 4.35214 Alpha virt. eigenvalues -- 4.42294 4.49179 4.50753 4.60838 4.67242 Alpha virt. eigenvalues -- 4.74167 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.174744 2 C 0.219580 3 C -0.040529 4 C 0.188179 5 C 0.495657 6 C 0.557947 7 C 0.118359 8 C 0.072723 9 C 0.112602 10 C 0.295622 11 N -0.776607 12 N -0.512779 13 N -0.562974 14 N -0.533197 15 N -0.544962 16 O -0.611359 17 O -0.609789 18 O -0.650189 19 O -0.512059 20 H 0.151948 21 H 0.195879 22 H 0.121667 23 H 0.131626 24 H 0.148515 25 H 0.135589 26 H 0.128081 27 H 0.179478 28 H 0.346793 29 H 0.358026 30 H 0.398703 31 H 0.394669 32 H 0.428059 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.326692 2 C 0.415459 3 C 0.212764 4 C 0.188179 5 C 0.495657 6 C 0.557947 7 C 0.266874 8 C 0.208311 9 C 0.240683 10 C 0.475100 11 N -0.071789 12 N -0.512779 13 N -0.562974 14 N -0.533197 15 N -0.544962 16 O -0.212656 17 O -0.215120 18 O -0.222130 19 O -0.512059 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 31 H 0.000000 32 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 5340.9167 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1241 Y= 2.6107 Z= 2.0575 Tot= 3.5089 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C10H13N5O4\MILO\21-Dec-2006\0\ \#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\adenosine_3512\\0,1\C,-1.310536636 6,-2.974687942,-1.2988772742\C,-1.2797638945,0.4526684049,1.397300021\ C,1.2560298059,3.3476392913,-0.290310169\C,-2.2598660627,-1.1470122413 ,0.4027629091\C,-3.1171380642,-2.1273082316,-0.1388405708\C,-0.9240465 621,-1.208126113,-0.0062206341\C,2.1158394104,2.2598961963,0.346492116 5\C,2.7913849,1.3000347192,-0.6531062621\C,1.7025595256,0.2330080221,- 0.8314605357\C,1.1370289278,0.1493162963,0.6096787237\N,-4.4405464126, -2.1674479238,0.1480732202\N,-2.611092392,-3.0424223764,-0.9888746161\ N,-0.3949695822,-2.1000961298,-0.8641278104\N,-2.4662102278,-0.0993254 963,1.280536342\N,-0.2998928171,-0.1637662582,0.6384302389\O,0.7644525 557,4.1711613233,0.7551775188\O,3.9260816263,0.6702247028,-0.084459994 6\O,2.1881324292,-0.9662640208,-1.3476168618\O,1.3221564976,1.41329587 36,1.2049776958\H,-0.9524342724,-3.7300996645,-1.9946800318\H,-1.03849 19,1.3165917962,1.9991987085\H,1.8812594512,3.9205272448,-0.9965582654 \H,0.4355291946,2.8896583055,-0.8637066345\H,2.8586333763,2.7487432288 ,0.9880813141\H,3.0392435983,1.7890560323,-1.6063622685\H,0.9148073476 ,0.6675982245,-1.4711034829\H,1.6741403724,-0.6218153166,1.1748070517\ H,-4.9670086591,-2.9763042524,-0.147440885\H,-4.7978552008,-1.59556896 67,0.8987057531\H,0.1491406047,4.8119905235,0.3685281331\H,4.597865323 ,1.351336062,0.0739035685\H,1.4186178184,-1.5802193702,-1.370771396\\V ersion=IA64L-G03RevC.02\State=1-A\HF=-963.5134028\RMSD=7.214e-09\RMSF= 3.514e-05\Dipole=-0.4815507,1.2695896,-0.2491478\PG=C01 [X(C10H13N5O4) ]\\@ THERE'S NOTHING WRONG WITH FOLLOWING A TRAIN OF THOUGHT... AS LONG AS IT ULTIMATELY PULLS INTO THE STATION. Job cpu time: 0 days 0 hours 38 minutes 55.5 seconds. File lengths (MBytes): RWF= 76 Int= 0 D2E= 0 Chk= 17 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 21 14:10:43 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-5669.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 9637. 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-Dec-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 ------------------------------------------------- -------------- adenosine_3512 -------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,-1.3105366366,-2.974687942,-1.2988772742 C,0,-1.2797638945,0.4526684049,1.397300021 C,0,1.2560298059,3.3476392913,-0.290310169 C,0,-2.2598660627,-1.1470122413,0.4027629091 C,0,-3.1171380642,-2.1273082316,-0.1388405708 C,0,-0.9240465621,-1.208126113,-0.0062206341 C,0,2.1158394104,2.2598961963,0.3464921165 C,0,2.7913849,1.3000347192,-0.6531062621 C,0,1.7025595256,0.2330080221,-0.8314605357 C,0,1.1370289278,0.1493162963,0.6096787237 N,0,-4.4405464126,-2.1674479238,0.1480732202 N,0,-2.611092392,-3.0424223764,-0.9888746161 N,0,-0.3949695822,-2.1000961298,-0.8641278104 N,0,-2.4662102278,-0.0993254963,1.280536342 N,0,-0.2998928171,-0.1637662582,0.6384302389 O,0,0.7644525557,4.1711613233,0.7551775188 O,0,3.9260816263,0.6702247028,-0.0844599946 O,0,2.1881324292,-0.9662640208,-1.3476168618 O,0,1.3221564976,1.4132958736,1.2049776958 H,0,-0.9524342724,-3.7300996645,-1.9946800318 H,0,-1.0384919,1.3165917962,1.9991987085 H,0,1.8812594512,3.9205272448,-0.9965582654 H,0,0.4355291946,2.8896583055,-0.8637066345 H,0,2.8586333763,2.7487432288,0.9880813141 H,0,3.0392435983,1.7890560323,-1.6063622685 H,0,0.9148073476,0.6675982245,-1.4711034829 H,0,1.6741403724,-0.6218153166,1.1748070517 H,0,-4.9670086591,-2.9763042524,-0.147440885 H,0,-4.7978552008,-1.5955689667,0.8987057531 H,0,0.1491406047,4.8119905235,0.3685281331 H,0,4.597865323,1.351336062,0.0739035685 H,0,1.4186178184,-1.5802193702,-1.370771396 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.360859 0.000000 3 C 6.897557 4.202277 0.000000 4 C 2.671555 2.123366 5.748371 0.000000 5 C 2.308148 3.520220 7.008751 1.410401 0.000000 6 C 2.222853 2.203326 5.058502 1.398362 2.381624 7 C 6.469016 3.987529 1.525770 5.545898 6.845960 8 C 5.959533 4.636426 2.584883 5.711220 6.849948 9 C 4.425668 3.729595 3.192673 4.373623 5.411127 10 C 4.403699 2.559933 3.324667 3.641727 4.882749 11 N 3.541506 4.291401 7.940992 2.421058 1.354747 12 N 1.338706 4.436432 7.501701 2.377519 1.347618 13 N 1.338724 3.523283 5.721266 2.447697 2.817265 14 N 4.031956 1.313768 5.310762 1.382285 2.559502 15 N 3.560315 1.384205 3.951382 2.205404 3.520869 16 O 7.719319 4.291658 1.418760 6.128105 7.452297 17 O 6.494795 5.416989 3.786832 6.465732 7.578660 18 O 4.034455 4.644808 4.538334 4.783429 5.563727 19 O 5.696908 2.780249 2.445801 4.475445 5.835157 20 H 1.087670 5.395204 7.607666 3.758916 3.270936 21 H 5.419077 1.080212 3.825158 3.179577 4.555483 22 H 7.604140 5.267701 1.103585 6.692307 7.892780 23 H 6.134222 3.740762 1.100796 5.016354 6.190059 24 H 7.441090 4.750342 2.135720 6.458989 7.794593 25 H 6.458203 5.427867 2.709433 6.382605 7.442618 26 H 4.271776 3.618021 2.948445 4.108861 5.083602 27 H 4.534691 3.151122 4.251818 4.043302 5.191197 28 H 3.833484 5.266864 8.873493 3.313254 2.035409 29 H 4.346577 4.101322 7.905605 2.624605 2.045497 30 H 8.095879 4.701471 1.950281 6.427612 7.686343 31 H 7.450384 6.091429 3.909699 7.306050 8.465666 32 H 3.065615 4.367621 5.047536 4.106621 4.731812 6 7 8 9 10 6 C 0.000000 7 C 4.625202 0.000000 8 C 4.529212 1.541717 0.000000 9 C 3.107563 2.380472 1.534893 0.000000 10 C 2.543622 2.341342 2.378166 1.550391 0.000000 11 N 3.648270 7.913719 8.060158 6.667790 6.057212 12 N 2.678876 7.227840 6.939484 5.418562 5.176001 13 N 1.345934 5.174872 4.664577 3.137526 3.094993 14 N 2.294221 5.237704 5.774036 4.685042 3.673582 15 N 1.376891 3.434404 3.656060 2.515517 1.470915 16 O 5.689243 2.376174 3.786170 4.348162 4.041685 17 O 5.201737 2.447397 1.416882 2.386047 2.920957 18 O 3.397573 3.644632 2.445888 1.393001 2.486030 19 O 3.658454 1.443490 2.371484 2.384296 1.409361 20 H 3.211717 7.125689 6.412352 4.910020 5.118438 21 H 3.226299 3.683893 4.658643 4.086582 2.833053 22 H 5.929047 2.148606 2.795222 3.695536 4.166042 23 H 4.401768 2.164399 2.849792 2.943501 3.189426 24 H 5.563643 1.096518 2.190154 3.313029 3.140721 25 H 5.220270 2.210884 1.099669 2.192825 3.349329 26 H 3.007592 2.698434 2.142578 1.103886 2.155842 27 H 2.913617 3.030753 2.878022 2.180972 1.096587 28 H 4.414968 8.822046 8.873299 7.433082 6.899421 29 H 3.996923 7.935284 8.269777 6.970836 6.192819 30 H 6.126498 3.222045 4.512098 4.981984 4.772275 31 H 6.086771 2.657111 1.947960 3.233131 3.702607 32 H 2.736518 4.263989 3.270382 1.912923 2.644384 11 12 13 14 15 11 N 0.000000 12 N 2.324894 0.000000 13 N 4.170825 2.411377 0.000000 14 N 3.075322 3.719279 3.590641 0.000000 15 N 4.626035 4.034405 2.452773 2.260395 0.000000 16 O 8.224266 8.153025 6.579900 5.380543 4.465205 17 O 8.837812 7.572078 5.191728 6.581551 4.367719 18 O 6.900675 5.241344 2.862124 5.414949 3.283086 19 O 6.866405 6.335366 4.424211 4.079884 2.332197 20 H 4.381803 2.058080 2.060540 5.118699 4.480827 21 H 5.209527 5.513861 4.504056 2.135340 2.142120 22 H 8.850924 8.286371 6.437908 6.343884 4.910404 23 H 7.097474 6.669869 5.058397 4.685285 3.481474 24 H 8.840394 8.207549 6.125998 6.045741 4.310598 25 H 8.641714 7.459944 5.241206 6.496937 4.472409 26 H 6.272084 5.140892 3.121549 4.426169 2.572313 27 H 6.390036 5.376251 3.259415 4.174527 2.096262 28 H 1.009326 2.502543 4.710087 4.070641 5.505446 29 H 1.009041 3.230832 4.769437 2.796624 4.727522 30 H 8.356219 8.435237 7.042190 5.638514 5.003262 31 H 9.699496 8.509035 6.141717 7.311740 5.157738 32 H 6.081244 4.303771 1.953474 4.930960 2.999418 16 17 18 19 20 16 O 0.000000 17 O 4.791393 0.000000 18 O 5.730772 2.700764 0.000000 19 O 2.849417 2.999205 3.595547 0.000000 20 H 8.540453 6.841909 4.233277 6.470401 0.000000 21 H 3.598161 5.422768 5.179161 2.492549 6.436425 22 H 2.092523 3.946858 4.908986 3.383130 8.219377 23 H 2.090748 4.209165 4.263089 2.691693 6.857604 24 H 2.542265 2.570998 4.439182 2.047248 8.086811 25 H 4.052897 2.086732 2.895363 3.315602 6.822416 26 H 4.153780 3.315201 2.075117 2.807741 4.806295 27 H 4.896554 2.885543 2.597201 2.065546 5.158098 28 H 9.206011 9.611878 7.528395 7.787890 4.483002 29 H 8.013429 9.066836 7.365189 6.826537 5.264519 30 H 0.968901 5.623585 6.363243 3.691441 8.931155 31 H 4.807349 0.969683 3.633016 3.466040 7.804220 32 H 6.166520 3.606448 0.984698 3.950307 3.260849 21 22 23 24 25 21 H 0.000000 22 H 4.927473 0.000000 23 H 3.583783 1.780583 0.000000 24 H 4.273289 2.503424 3.052935 0.000000 25 H 5.463627 2.501191 2.922703 2.772139 0.000000 26 H 4.034795 3.426481 2.352911 3.762607 2.406074 27 H 3.434446 5.038909 4.245014 3.577507 3.925648 28 H 6.202440 9.756334 8.006870 9.762492 9.430651 29 H 4.881043 8.867351 7.114188 8.803571 8.896694 30 H 4.035761 2.378740 2.301257 3.461530 4.625043 31 H 5.956215 3.889290 4.535481 2.411098 2.333280 32 H 5.077953 5.532837 4.604713 5.135927 3.746191 26 27 28 29 30 26 H 0.000000 27 H 3.039740 0.000000 28 H 7.044563 7.169157 0.000000 29 H 6.585775 6.550661 1.740536 0.000000 30 H 4.598530 5.701049 9.332671 8.112378 0.000000 31 H 4.052093 3.695062 10.500680 9.881504 5.643942 32 H 2.305770 2.731996 6.649949 6.617802 6.745153 31 32 31 H 0.000000 32 H 4.559465 0.000000 Framework group C1[X(C10H13N5O4)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.966089 -1.808696 0.429292 2 6 0 0.634271 1.683239 -0.748037 3 6 0 -3.107405 1.382299 1.140993 4 6 0 2.450242 0.740806 -0.179923 5 6 0 3.756539 0.344945 0.175197 6 6 0 1.484802 -0.270762 -0.188466 7 6 0 -3.085252 0.427537 -0.048929 8 6 0 -2.945591 -1.063085 0.319084 9 6 0 -1.419770 -1.218565 0.379050 10 6 0 -0.986352 -0.297927 -0.790687 11 7 0 4.782237 1.226558 0.252935 12 7 0 3.991303 -0.948822 0.470369 13 7 0 1.687343 -1.566054 0.116058 14 7 0 1.900191 1.959409 -0.530869 15 7 0 0.311397 0.351706 -0.551075 16 8 0 -3.301225 2.693161 0.634085 17 8 0 -3.426156 -1.902247 -0.716493 18 8 0 -0.998209 -2.542410 0.278190 19 8 0 -1.964491 0.709225 -0.913919 20 1 0 3.205187 -2.838883 0.683405 21 1 0 -0.128937 2.391018 -1.036862 22 1 0 -3.928560 1.083743 1.815135 23 1 0 -2.164905 1.302033 1.704023 24 1 0 -3.990816 0.604849 -0.641269 25 1 0 -3.415635 -1.305788 1.283151 26 1 0 -1.075555 -0.747091 1.315956 27 1 0 -0.919480 -0.881311 -1.716805 28 1 0 5.716516 0.860825 0.362940 29 1 0 4.658919 2.157253 -0.116882 30 1 0 -3.230833 3.314667 1.374047 31 1 0 -4.383999 -1.769418 -0.788445 32 1 0 -0.013980 -2.512043 0.279337 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7326184 0.2449653 0.1971948 236 basis functions, 363 primitive gaussians, 236 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1520.0711459980 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the checkpoint file: temp.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) SCF Done: E(RPBE+HF-PBE) = -957.229722451 A.U. after 13 cycles Convg = 0.3406D-08 -V/T = 2.0077 S**2 = 0.0000 NROrb= 236 NOA= 70 NOB= 70 NVA= 166 NVB= 166 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 = 72.0335 Anisotropy = 118.6321 XX= 67.6285 YX= 3.7709 ZX= -18.4497 XY= 13.4525 YY= 7.4892 ZY= 31.5913 XZ= -20.7699 YZ= 28.6607 ZZ= 140.9829 Eigenvalues: -1.3452 66.3242 151.1216 2 C Isotropic = 83.1677 Anisotropy = 86.0282 XX= 90.0614 YX= 20.6615 ZX= -16.1724 XY= 11.3385 YY= 27.6831 ZY= 21.6000 XZ= -15.7530 YZ= 28.5212 ZZ= 131.7585 Eigenvalues: 16.8691 92.1141 140.5198 3 C Isotropic = 145.3973 Anisotropy = 38.7349 XX= 130.1107 YX= -2.7801 ZX= -5.3965 XY= -11.1738 YY= 169.7791 ZY= -2.9402 XZ= -3.1891 YZ= -4.4741 ZZ= 136.3022 Eigenvalues: 126.4727 138.4987 171.2206 4 C Isotropic = 98.8364 Anisotropy = 92.6392 XX= 71.9654 YX= -7.7470 ZX= -18.2165 XY= 1.6094 YY= 71.3622 ZY= 17.5249 XZ= -19.8583 YZ= 15.5874 ZZ= 153.1814 Eigenvalues: 67.3187 68.5946 160.5958 5 C Isotropic = 70.8179 Anisotropy = 131.7059 XX= 31.6895 YX= 3.2565 ZX= -27.3499 XY= -25.8349 YY= 31.8498 ZY= 19.5662 XZ= -23.1806 YZ= 24.4539 ZZ= 148.9144 Eigenvalues: 20.4062 33.4256 158.6218 6 C Isotropic = 75.3531 Anisotropy = 113.2148 XX= 31.3408 YX= 3.4962 ZX= -27.9731 XY= 22.3648 YY= 54.5341 ZY= 23.4593 XZ= -32.8832 YZ= 16.2854 ZZ= 140.1844 Eigenvalues: 15.2038 60.0258 150.8296 7 C Isotropic = 122.7630 Anisotropy = 33.3871 XX= 126.4765 YX= 7.3744 ZX= -13.0673 XY= 1.5659 YY= 130.0175 ZY= -10.4712 XZ= -26.0059 YZ= -6.6497 ZZ= 111.7949 Eigenvalues: 97.6077 125.6601 145.0210 8 C Isotropic = 135.5406 Anisotropy = 21.2480 XX= 132.6683 YX= 2.4436 ZX= 4.2206 XY= 4.7208 YY= 144.6190 ZY= 6.1265 XZ= 10.2402 YZ= 8.1522 ZZ= 129.3345 Eigenvalues: 122.9643 133.9515 149.7059 9 C Isotropic = 131.4488 Anisotropy = 30.9334 XX= 134.4435 YX= -15.9571 ZX= -7.7377 XY= -2.0404 YY= 144.9002 ZY= -11.6416 XZ= -7.4303 YZ= -14.7692 ZZ= 115.0026 Eigenvalues: 106.1674 136.1079 152.0711 10 C Isotropic = 119.4491 Anisotropy = 33.7554 XX= 126.7731 YX= -10.4004 ZX= 2.7318 XY= -16.9725 YY= 124.1057 ZY= -13.8104 XZ= -3.6268 YZ= -14.5517 ZZ= 107.4683 Eigenvalues: 97.3232 119.0713 141.9527 11 N Isotropic = 200.5452 Anisotropy = 64.8155 XX= 216.5740 YX= 31.2709 ZX= -5.7282 XY= 49.3970 YY= 182.2780 ZY= 14.5289 XZ= -5.6780 YZ= 18.4871 ZZ= 202.7837 Eigenvalues: 150.1421 207.7380 243.7556 12 N Isotropic = 45.2859 Anisotropy = 349.3230 XX= -28.7102 YX= -48.9981 ZX= -55.0686 XY= -53.1437 YY= -91.8307 ZY= 60.4611 XZ= -54.9569 YZ= 52.4472 ZZ= 256.3984 Eigenvalues: -121.8365 -20.4738 278.1679 13 N Isotropic = 65.5813 Anisotropy = 326.2340 XX= -16.9613 YX= 9.0018 ZX= -63.1939 XY= 24.7316 YY= -38.1664 ZY= 71.3410 XZ= -74.2705 YZ= 77.0947 ZZ= 251.8715 Eigenvalues: -77.5307 -8.7961 283.0706 14 N Isotropic = 40.3468 Anisotropy = 348.2636 XX= -80.2785 YX= 64.8674 ZX= -89.2168 XY= 65.8759 YY= -38.2821 ZY= 72.0359 XZ= -85.9143 YZ= 76.0292 ZZ= 239.6010 Eigenvalues: -160.6552 9.1731 272.5226 15 N Isotropic = 112.8671 Anisotropy = 96.0341 XX= 67.3036 YX= 4.0292 ZX= -26.8966 XY= -21.7839 YY= 105.9422 ZY= 9.5145 XZ= -23.0436 YZ= 26.9599 ZZ= 165.3554 Eigenvalues: 60.8499 100.8615 176.8898 16 O Isotropic = 320.1573 Anisotropy = 96.5840 XX= 299.8301 YX= -7.2902 ZX= 13.9172 XY= -2.6112 YY= 322.6940 ZY= 33.5855 XZ= 1.0170 YZ= 73.6499 ZZ= 337.9478 Eigenvalues: 273.3439 302.5813 384.5466 17 O Isotropic = 296.3129 Anisotropy = 84.1658 XX= 337.9580 YX= -7.7504 ZX= 34.6612 XY= -29.1012 YY= 287.3456 ZY= -24.0993 XZ= 16.8242 YZ= 5.1084 ZZ= 263.6349 Eigenvalues: 255.1291 281.3861 352.4234 18 O Isotropic = 315.4913 Anisotropy = 48.4826 XX= 342.4814 YX= 3.7655 ZX= -1.9520 XY= 27.9071 YY= 300.4172 ZY= -4.4100 XZ= 9.7027 YZ= -26.3133 ZZ= 303.5752 Eigenvalues: 282.9869 315.6739 347.8130 19 O Isotropic = 286.7585 Anisotropy = 62.5630 XX= 321.2785 YX= -6.6749 ZX= -38.4023 XY= -7.9936 YY= 306.6397 ZY= -52.6234 XZ= -4.2886 YZ= -34.2669 ZZ= 232.3572 Eigenvalues: 207.8922 323.9161 328.4672 20 H Isotropic = 23.3328 Anisotropy = 6.5992 XX= 25.6103 YX= -1.1603 ZX= 1.6086 XY= -1.0058 YY= 26.2993 ZY= -1.8431 XZ= 1.7219 YZ= -1.8745 ZZ= 18.0887 Eigenvalues: 17.4413 24.8247 27.7322 21 H Isotropic = 23.8836 Anisotropy = 5.5370 XX= 26.5934 YX= -0.2282 ZX= 0.1593 XY= 1.8938 YY= 26.2592 ZY= -2.1847 XZ= -0.4220 YZ= -2.2123 ZZ= 18.7982 Eigenvalues: 18.1976 25.8783 27.5749 22 H Isotropic = 28.4489 Anisotropy = 7.4594 XX= 27.4395 YX= -0.5301 ZX= -4.8529 XY= 0.3123 YY= 29.3168 ZY= -1.0679 XZ= -5.7694 YZ= -0.5055 ZZ= 28.5905 Eigenvalues: 22.6176 29.3073 33.4218 23 H Isotropic = 28.6298 Anisotropy = 4.7661 XX= 28.0866 YX= -2.0198 ZX= 1.7795 XY= -3.8567 YY= 29.4233 ZY= 0.4819 XZ= 1.5548 YZ= 1.3257 ZZ= 28.3795 Eigenvalues: 24.7715 29.3107 31.8072 24 H Isotropic = 27.7317 Anisotropy = 8.0743 XX= 32.8099 YX= -1.3275 ZX= 2.0918 XY= -0.5670 YY= 25.7001 ZY= 0.5710 XZ= 0.5249 YZ= 0.4806 ZZ= 24.6850 Eigenvalues: 24.1722 25.9083 33.1145 25 H Isotropic = 28.0560 Anisotropy = 6.8715 XX= 26.5834 YX= 2.1551 ZX= -2.5190 XY= 1.7917 YY= 26.5899 ZY= 1.0326 XZ= -3.3941 YZ= -1.1756 ZZ= 30.9947 Eigenvalues: 23.9275 27.6035 32.6370 26 H Isotropic = 27.9475 Anisotropy = 1.8761 XX= 28.1223 YX= -1.3003 ZX= 0.6017 XY= -1.1907 YY= 27.7443 ZY= 1.9501 XZ= -0.0324 YZ= -1.5273 ZZ= 27.9759 Eigenvalues: 26.5872 28.0570 29.1982 27 H Isotropic = 25.8820 Anisotropy = 4.6743 XX= 26.9618 YX= -0.6203 ZX= -0.7968 XY= 1.0744 YY= 24.2826 ZY= 2.8981 XZ= 1.4470 YZ= 3.9390 ZZ= 26.4017 Eigenvalues: 21.7632 26.8847 28.9983 28 H Isotropic = 27.5977 Anisotropy = 15.2786 XX= 37.3533 YX= -2.6651 ZX= 2.5560 XY= -0.6208 YY= 23.7607 ZY= -0.8010 XZ= 1.1145 YZ= -1.1951 ZZ= 21.6793 Eigenvalues: 21.1962 23.8136 37.7835 29 H Isotropic = 26.8343 Anisotropy = 13.3091 XX= 26.8801 YX= 1.7248 ZX= 1.0190 XY= 1.3692 YY= 34.2406 ZY= -4.2570 XZ= 0.9752 YZ= -4.8968 ZZ= 19.3823 Eigenvalues: 17.8719 26.9241 35.7070 30 H Isotropic = 32.7074 Anisotropy = 20.8102 XX= 23.8416 YX= -0.8858 ZX= 0.9063 XY= -0.9840 YY= 39.5501 ZY= 8.9987 XZ= 0.5152 YZ= 9.2484 ZZ= 34.7305 Eigenvalues: 23.5297 28.0116 46.5809 31 H Isotropic = 32.4944 Anisotropy = 19.3768 XX= 44.0317 YX= 1.7438 ZX= 4.2705 XY= 1.1335 YY= 27.2221 ZY= 3.3319 XZ= 5.0380 YZ= 2.2370 ZZ= 26.2295 Eigenvalues: 23.5037 28.5672 45.4123 32 H Isotropic = 26.5222 Anisotropy = 27.1628 XX= 44.6295 YX= -0.3214 ZX= 0.4742 XY= 0.1787 YY= 24.0491 ZY= -1.8007 XZ= -0.1244 YZ= -2.5657 ZZ= 10.8879 Eigenvalues: 10.5344 24.4014 44.6307 End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14438 -19.11433 -19.11295 -19.08798 -14.39862 Alpha occ. eigenvalues -- -14.34848 -14.33720 -14.32077 -14.31924 -10.27880 Alpha occ. eigenvalues -- -10.27717 -10.26094 -10.25268 -10.25047 -10.24357 Alpha occ. eigenvalues -- -10.24281 -10.23647 -10.23621 -10.21471 -1.11724 Alpha occ. eigenvalues -- -1.08294 -1.05971 -1.05335 -1.03534 -1.03093 Alpha occ. eigenvalues -- -0.98005 -0.93585 -0.90594 -0.81984 -0.80139 Alpha occ. eigenvalues -- -0.78899 -0.71998 -0.69313 -0.68373 -0.64856 Alpha occ. eigenvalues -- -0.62243 -0.61116 -0.59220 -0.57466 -0.56581 Alpha occ. eigenvalues -- -0.53994 -0.53220 -0.52730 -0.52246 -0.50311 Alpha occ. eigenvalues -- -0.48890 -0.47734 -0.47438 -0.46601 -0.45366 Alpha occ. eigenvalues -- -0.44883 -0.44270 -0.43815 -0.41483 -0.39465 Alpha occ. eigenvalues -- -0.38086 -0.37159 -0.35217 -0.34276 -0.33224 Alpha occ. eigenvalues -- -0.31472 -0.30110 -0.28795 -0.28624 -0.28225 Alpha occ. eigenvalues -- -0.27822 -0.26862 -0.26097 -0.24991 -0.23287 Alpha virt. eigenvalues -- -0.01721 0.01040 0.05322 0.08906 0.09493 Alpha virt. eigenvalues -- 0.11361 0.12147 0.12551 0.14046 0.15193 Alpha virt. eigenvalues -- 0.16584 0.17198 0.17437 0.18050 0.18823 Alpha virt. eigenvalues -- 0.19080 0.19468 0.20062 0.22325 0.23991 Alpha virt. eigenvalues -- 0.24177 0.25331 0.25876 0.27318 0.27713 Alpha virt. eigenvalues -- 0.28165 0.28553 0.31172 0.32936 0.33469 Alpha virt. eigenvalues -- 0.35769 0.37099 0.37498 0.41073 0.42200 Alpha virt. eigenvalues -- 0.46348 0.55360 0.57006 0.66401 0.67463 Alpha virt. eigenvalues -- 0.68296 0.70308 0.70960 0.72280 0.73637 Alpha virt. eigenvalues -- 0.74872 0.75868 0.76598 0.77163 0.77391 Alpha virt. eigenvalues -- 0.78652 0.79378 0.80030 0.82892 0.83791 Alpha virt. eigenvalues -- 0.84212 0.85022 0.85977 0.86436 0.88388 Alpha virt. eigenvalues -- 0.89488 0.90435 0.92336 0.94246 0.95569 Alpha virt. eigenvalues -- 0.98758 0.99837 1.01312 1.02045 1.05046 Alpha virt. eigenvalues -- 1.05573 1.06327 1.07766 1.08975 1.10577 Alpha virt. eigenvalues -- 1.11849 1.12131 1.13166 1.14514 1.16530 Alpha virt. eigenvalues -- 1.17510 1.18776 1.22151 1.25076 1.27520 Alpha virt. eigenvalues -- 1.29962 1.31596 1.34109 1.38191 1.39441 Alpha virt. eigenvalues -- 1.40207 1.42963 1.43946 1.47751 1.48153 Alpha virt. eigenvalues -- 1.55210 1.56249 1.57252 1.59445 1.61840 Alpha virt. eigenvalues -- 1.62432 1.64849 1.66264 1.66666 1.69268 Alpha virt. eigenvalues -- 1.71668 1.73416 1.75042 1.80329 1.83745 Alpha virt. eigenvalues -- 1.85411 1.89189 1.94248 1.97588 1.97947 Alpha virt. eigenvalues -- 1.99346 2.04625 2.07872 2.08907 2.09847 Alpha virt. eigenvalues -- 2.11638 2.11916 2.12394 2.15936 2.17187 Alpha virt. eigenvalues -- 2.17434 2.20554 2.21876 2.23272 2.24331 Alpha virt. eigenvalues -- 2.25276 2.29399 2.34519 2.37890 2.38686 Alpha virt. eigenvalues -- 2.39819 2.41806 2.43584 2.43775 2.46626 Alpha virt. eigenvalues -- 2.47415 2.53182 2.55882 2.58807 2.59108 Alpha virt. eigenvalues -- 2.62680 2.65731 2.68732 2.70017 2.72418 Alpha virt. eigenvalues -- 2.74419 2.74773 2.76845 2.79115 2.81900 Alpha virt. eigenvalues -- 2.84149 2.86976 2.91367 2.94505 3.00848 Alpha virt. eigenvalues -- 3.19879 3.26097 3.31633 3.35319 3.46997 Alpha virt. eigenvalues -- 3.63418 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.308962 2 C 0.394248 3 C -0.000517 4 C 0.146767 5 C 0.622390 6 C 0.708770 7 C 0.037009 8 C 0.026965 9 C 0.081693 10 C 0.345366 11 N -0.614019 12 N -0.644070 13 N -0.687006 14 N -0.614916 15 N -0.846895 16 O -0.477591 17 O -0.453774 18 O -0.493983 19 O -0.524289 20 H 0.183876 21 H 0.214004 22 H 0.124828 23 H 0.138522 24 H 0.193610 25 H 0.156994 26 H 0.154010 27 H 0.219564 28 H 0.252728 29 H 0.257966 30 H 0.259485 31 H 0.255253 32 H 0.274053 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.492838 2 C 0.608252 3 C 0.262833 4 C 0.146767 5 C 0.622390 6 C 0.708770 7 C 0.230618 8 C 0.183959 9 C 0.235703 10 C 0.564930 11 N -0.103326 12 N -0.644070 13 N -0.687006 14 N -0.614916 15 N -0.846895 16 O -0.218106 17 O -0.198520 18 O -0.219931 19 O -0.524289 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 31 H 0.000000 32 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 5340.6109 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0322 Y= 2.5962 Z= 2.1932 Tot= 3.5519 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C10H13N5O4\MILO\21-Dec-2006\0\\ #T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\adenosine_3512\\0,1 \C,0,-1.3105366366,-2.974687942,-1.2988772742\C,0,-1.2797638945,0.4526 684049,1.397300021\C,0,1.2560298059,3.3476392913,-0.290310169\C,0,-2.2 598660627,-1.1470122413,0.4027629091\C,0,-3.1171380642,-2.1273082316,- 0.1388405708\C,0,-0.9240465621,-1.208126113,-0.0062206341\C,0,2.115839 4104,2.2598961963,0.3464921165\C,0,2.7913849,1.3000347192,-0.653106262 1\C,0,1.7025595256,0.2330080221,-0.8314605357\C,0,1.1370289278,0.14931 62963,0.6096787237\N,0,-4.4405464126,-2.1674479238,0.1480732202\N,0,-2 .611092392,-3.0424223764,-0.9888746161\N,0,-0.3949695822,-2.1000961298 ,-0.8641278104\N,0,-2.4662102278,-0.0993254963,1.280536342\N,0,-0.2998 928171,-0.1637662582,0.6384302389\O,0,0.7644525557,4.1711613233,0.7551 775188\O,0,3.9260816263,0.6702247028,-0.0844599946\O,0,2.1881324292,-0 .9662640208,-1.3476168618\O,0,1.3221564976,1.4132958736,1.2049776958\H ,0,-0.9524342724,-3.7300996645,-1.9946800318\H,0,-1.0384919,1.31659179 62,1.9991987085\H,0,1.8812594512,3.9205272448,-0.9965582654\H,0,0.4355 291946,2.8896583055,-0.8637066345\H,0,2.8586333763,2.7487432288,0.9880 813141\H,0,3.0392435983,1.7890560323,-1.6063622685\H,0,0.9148073476,0. 6675982245,-1.4711034829\H,0,1.6741403724,-0.6218153166,1.1748070517\H ,0,-4.9670086591,-2.9763042524,-0.147440885\H,0,-4.7978552008,-1.59556 89667,0.8987057531\H,0,0.1491406047,4.8119905235,0.3685281331\H,0,4.59 7865323,1.351336062,0.0739035685\H,0,1.4186178184,-1.5802193702,-1.370 771396\\Version=IA64L-G03RevC.02\State=1-A\HF=-957.2297225\RMSD=3.406e -09\Dipole=-0.5198469,1.261784,-0.3007197\PG=C01 [X(C10H13N5O4)]\\@ IT IS WELL TO REMEMBER THAT MAN IS A PART OF NATURE AND THAT HIS WORKS, WHATEVER THEY MAY BE, ARE NO MORE "UNNATURAL" THAN THE FLIGHT OF AN EAGLE OR THE PASSAGE OF A TORNADO. -- CHARLES MCCARRY IN "THE GREAT SOUTHWEST" Job cpu time: 0 days 0 hours 1 minutes 10.2 seconds. File lengths (MBytes): RWF= 46 Int= 0 D2E= 0 Chk= 17 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 21 14:11:55 2006.