Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /chianina/data/milo/scratch/Gau-13659.inp -scrdir=/chianina/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 13660. 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 16-May-2006 ****************************************** %mem=1gb %nproc=2 Will use up to 2 processors via shared memory. %chk=temp.chk ------------------------- #t b3lyp/6-31g* opt=gdiis ------------------------- ------------------------ 4_aminoantipyrine_149712 ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 2.4154 4.5342 -0.3084 H 3.5366 2.412 0.0612 H -0.0093 4.6202 -0.4019 H 2.2596 0.4026 0.3343 H -1.2985 2.6132 -0.2214 H 0.4875 -3.5906 0.5515 H -1.2158 -3.9936 0.6663 H -0.4897 -3.745 -0.9198 H 0.1334 -1.6268 -2.337 H 1.5495 -1.9424 -1.3141 H 1.2154 -0.3357 -1.9398 H -3.3787 -1.396 1.8703 H -2.8501 -2.8486 1.4062 C 1.8673 3.6771 -0.1999 C 2.5153 2.4499 0.0133 C 0.4652 3.7248 -0.2633 C 1.7549 1.2745 0.158 C -0.2829 2.538 -0.1459 C 0.3387 1.2771 0.0524 C -1.7388 -1.3662 0.8424 C -0.7461 -1.9589 0.1817 C -1.4668 -0.0651 0.7932 C -0.4928 -3.3928 0.1119 C 0.7493 -1.2299 -1.5259 N -0.3588 0.1153 0.1304 N -0.0636 -1.0011 -0.3892 N -2.7406 -1.9204 1.4325 O -2.1555 0.7741 1.3609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,14) 1.0231 estimate D2E/DX2 ! ! R2 R(2,15) 1.0231 estimate D2E/DX2 ! ! R3 R(3,16) 1.0228 estimate D2E/DX2 ! ! R4 R(4,17) 1.0227 estimate D2E/DX2 ! ! R5 R(5,18) 1.0212 estimate D2E/DX2 ! ! R6 R(6,23) 1.0924 estimate D2E/DX2 ! ! R7 R(7,23) 1.0914 estimate D2E/DX2 ! ! R8 R(8,23) 1.0902 estimate D2E/DX2 ! ! R9 R(9,24) 1.093 estimate D2E/DX2 ! ! R10 R(10,24) 1.0922 estimate D2E/DX2 ! ! R11 R(11,24) 1.09 estimate D2E/DX2 ! ! R12 R(12,27) 0.9348 estimate D2E/DX2 ! ! R13 R(13,27) 0.935 estimate D2E/DX2 ! ! R14 R(14,15) 1.4041 estimate D2E/DX2 ! ! R15 R(14,16) 1.4043 estimate D2E/DX2 ! ! R16 R(15,17) 1.4074 estimate D2E/DX2 ! ! R17 R(16,18) 1.4078 estimate D2E/DX2 ! ! R18 R(17,19) 1.4201 estimate D2E/DX2 ! ! R19 R(18,19) 1.4197 estimate D2E/DX2 ! ! R20 R(19,25) 1.3573 estimate D2E/DX2 ! ! R21 R(20,21) 1.3316 estimate D2E/DX2 ! ! R22 R(20,22) 1.3301 estimate D2E/DX2 ! ! R23 R(20,27) 1.288 estimate D2E/DX2 ! ! R24 R(21,23) 1.4578 estimate D2E/DX2 ! ! R25 R(21,26) 1.3073 estimate D2E/DX2 ! ! R26 R(22,25) 1.3037 estimate D2E/DX2 ! ! R27 R(22,28) 1.2251 estimate D2E/DX2 ! ! R28 R(24,26) 1.4161 estimate D2E/DX2 ! ! R29 R(25,26) 1.2663 estimate D2E/DX2 ! ! A1 A(1,14,15) 120.0703 estimate D2E/DX2 ! ! A2 A(1,14,16) 120.1065 estimate D2E/DX2 ! ! A3 A(15,14,16) 119.8232 estimate D2E/DX2 ! ! A4 A(2,15,14) 120.0121 estimate D2E/DX2 ! ! A5 A(2,15,17) 120.2372 estimate D2E/DX2 ! ! A6 A(14,15,17) 119.7506 estimate D2E/DX2 ! ! A7 A(3,16,14) 119.9364 estimate D2E/DX2 ! ! A8 A(3,16,18) 120.1845 estimate D2E/DX2 ! ! A9 A(14,16,18) 119.8774 estimate D2E/DX2 ! ! A10 A(4,17,15) 117.5867 estimate D2E/DX2 ! ! A11 A(4,17,19) 120.4301 estimate D2E/DX2 ! ! A12 A(15,17,19) 121.9801 estimate D2E/DX2 ! ! A13 A(5,18,16) 117.403 estimate D2E/DX2 ! ! A14 A(5,18,19) 120.7421 estimate D2E/DX2 ! ! A15 A(16,18,19) 121.8499 estimate D2E/DX2 ! ! A16 A(17,19,18) 116.6561 estimate D2E/DX2 ! ! A17 A(17,19,25) 120.4382 estimate D2E/DX2 ! ! A18 A(18,19,25) 122.9036 estimate D2E/DX2 ! ! A19 A(21,20,22) 105.342 estimate D2E/DX2 ! ! A20 A(21,20,27) 127.9971 estimate D2E/DX2 ! ! A21 A(22,20,27) 126.6469 estimate D2E/DX2 ! ! A22 A(20,21,23) 126.2343 estimate D2E/DX2 ! ! A23 A(20,21,26) 106.2455 estimate D2E/DX2 ! ! A24 A(23,21,26) 127.5186 estimate D2E/DX2 ! ! A25 A(20,22,25) 109.1453 estimate D2E/DX2 ! ! A26 A(20,22,28) 122.5448 estimate D2E/DX2 ! ! A27 A(25,22,28) 128.2138 estimate D2E/DX2 ! ! A28 A(6,23,7) 106.8813 estimate D2E/DX2 ! ! A29 A(6,23,8) 108.6498 estimate D2E/DX2 ! ! A30 A(6,23,21) 108.3463 estimate D2E/DX2 ! ! A31 A(7,23,8) 107.745 estimate D2E/DX2 ! ! A32 A(7,23,21) 113.707 estimate D2E/DX2 ! ! A33 A(8,23,21) 111.3207 estimate D2E/DX2 ! ! A34 A(9,24,10) 108.6543 estimate D2E/DX2 ! ! A35 A(9,24,11) 104.8953 estimate D2E/DX2 ! ! A36 A(9,24,26) 109.3214 estimate D2E/DX2 ! ! A37 A(10,24,11) 107.1884 estimate D2E/DX2 ! ! A38 A(10,24,26) 111.7361 estimate D2E/DX2 ! ! A39 A(11,24,26) 114.6911 estimate D2E/DX2 ! ! A40 A(19,25,22) 125.7615 estimate D2E/DX2 ! ! A41 A(19,25,26) 127.6799 estimate D2E/DX2 ! ! A42 A(22,25,26) 106.5443 estimate D2E/DX2 ! ! A43 A(21,26,24) 122.1307 estimate D2E/DX2 ! ! A44 A(21,26,25) 110.1834 estimate D2E/DX2 ! ! A45 A(24,26,25) 127.2762 estimate D2E/DX2 ! ! A46 A(12,27,13) 119.349 estimate D2E/DX2 ! ! A47 A(12,27,20) 120.2731 estimate D2E/DX2 ! ! A48 A(13,27,20) 120.3544 estimate D2E/DX2 ! ! D1 D(1,14,15,2) 0.0567 estimate D2E/DX2 ! ! D2 D(1,14,15,17) -179.8268 estimate D2E/DX2 ! ! D3 D(16,14,15,2) -179.9209 estimate D2E/DX2 ! ! D4 D(16,14,15,17) 0.1956 estimate D2E/DX2 ! ! D5 D(1,14,16,3) -1.0648 estimate D2E/DX2 ! ! D6 D(1,14,16,18) 178.4572 estimate D2E/DX2 ! ! D7 D(15,14,16,3) 178.9128 estimate D2E/DX2 ! ! D8 D(15,14,16,18) -1.5651 estimate D2E/DX2 ! ! D9 D(2,15,17,4) 1.5479 estimate D2E/DX2 ! ! D10 D(2,15,17,19) -177.8063 estimate D2E/DX2 ! ! D11 D(14,15,17,4) -178.5689 estimate D2E/DX2 ! ! D12 D(14,15,17,19) 2.077 estimate D2E/DX2 ! ! D13 D(3,16,18,5) 1.0566 estimate D2E/DX2 ! ! D14 D(3,16,18,19) -179.7474 estimate D2E/DX2 ! ! D15 D(14,16,18,5) -178.4643 estimate D2E/DX2 ! ! D16 D(14,16,18,19) 0.7318 estimate D2E/DX2 ! ! D17 D(4,17,19,18) 177.8373 estimate D2E/DX2 ! ! D18 D(4,17,19,25) -2.661 estimate D2E/DX2 ! ! D19 D(15,17,19,18) -2.8266 estimate D2E/DX2 ! ! D20 D(15,17,19,25) 176.6751 estimate D2E/DX2 ! ! D21 D(5,18,19,17) -179.4134 estimate D2E/DX2 ! ! D22 D(5,18,19,25) 1.0983 estimate D2E/DX2 ! ! D23 D(16,18,19,17) 1.417 estimate D2E/DX2 ! ! D24 D(16,18,19,25) -178.0713 estimate D2E/DX2 ! ! D25 D(17,19,25,22) 137.2128 estimate D2E/DX2 ! ! D26 D(17,19,25,26) -41.222 estimate D2E/DX2 ! ! D27 D(18,19,25,22) -43.3176 estimate D2E/DX2 ! ! D28 D(18,19,25,26) 138.2476 estimate D2E/DX2 ! ! D29 D(22,20,21,23) 171.0815 estimate D2E/DX2 ! ! D30 D(22,20,21,26) -9.3456 estimate D2E/DX2 ! ! D31 D(27,20,21,23) -7.6151 estimate D2E/DX2 ! ! D32 D(27,20,21,26) 171.9578 estimate D2E/DX2 ! ! D33 D(21,20,22,25) 0.0476 estimate D2E/DX2 ! ! D34 D(21,20,22,28) -176.6584 estimate D2E/DX2 ! ! D35 D(27,20,22,25) 178.7674 estimate D2E/DX2 ! ! D36 D(27,20,22,28) 2.0614 estimate D2E/DX2 ! ! D37 D(21,20,27,12) 179.7858 estimate D2E/DX2 ! ! D38 D(21,20,27,13) -1.9887 estimate D2E/DX2 ! ! D39 D(22,20,27,12) 1.3525 estimate D2E/DX2 ! ! D40 D(22,20,27,13) 179.578 estimate D2E/DX2 ! ! D41 D(20,21,23,6) -118.3749 estimate D2E/DX2 ! ! D42 D(20,21,23,7) 0.2945 estimate D2E/DX2 ! ! D43 D(20,21,23,8) 122.213 estimate D2E/DX2 ! ! D44 D(26,21,23,6) 62.1421 estimate D2E/DX2 ! ! D45 D(26,21,23,7) -179.1885 estimate D2E/DX2 ! ! D46 D(26,21,23,8) -57.27 estimate D2E/DX2 ! ! D47 D(20,21,26,24) -157.1714 estimate D2E/DX2 ! ! D48 D(20,21,26,25) 15.978 estimate D2E/DX2 ! ! D49 D(23,21,26,24) 22.3942 estimate D2E/DX2 ! ! D50 D(23,21,26,25) -164.4564 estimate D2E/DX2 ! ! D51 D(20,22,25,19) -169.1195 estimate D2E/DX2 ! ! D52 D(20,22,25,26) 9.5882 estimate D2E/DX2 ! ! D53 D(28,22,25,19) 7.3461 estimate D2E/DX2 ! ! D54 D(28,22,25,26) -173.9461 estimate D2E/DX2 ! ! D55 D(9,24,26,21) 58.9556 estimate D2E/DX2 ! ! D56 D(9,24,26,25) -112.9562 estimate D2E/DX2 ! ! D57 D(10,24,26,21) -61.3541 estimate D2E/DX2 ! ! D58 D(10,24,26,25) 126.7341 estimate D2E/DX2 ! ! D59 D(11,24,26,21) 176.4075 estimate D2E/DX2 ! ! D60 D(11,24,26,25) 4.4957 estimate D2E/DX2 ! ! D61 D(19,25,26,21) 162.7856 estimate D2E/DX2 ! ! D62 D(19,25,26,24) -24.5074 estimate D2E/DX2 ! ! D63 D(22,25,26,21) -15.8895 estimate D2E/DX2 ! ! D64 D(22,25,26,24) 156.8176 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 151 maximum allowed number of steps= 168. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.428462 0.000000 3 H 2.428026 4.202858 0.000000 4 H 4.184191 2.396456 4.845415 0.000000 5 H 4.182208 4.847529 2.392209 4.225592 0.000000 6 H 8.394558 6.750453 8.280883 4.374147 6.501869 7 H 9.319819 7.998948 8.763233 5.613840 6.666683 8 H 8.795372 7.421732 8.394973 5.131667 6.447374 9 H 6.876094 5.800434 6.541405 3.971780 4.950121 10 H 6.611170 4.980042 6.806591 2.953048 5.482571 11 H 5.274220 4.116045 5.331601 2.609017 4.238939 12 H 8.572374 8.099079 7.260194 6.114302 4.977562 13 H 9.228818 8.382892 8.192823 6.150472 5.906590 14 C 1.023136 2.110738 2.109945 3.340901 3.339856 15 C 2.111345 1.023125 3.355026 2.088028 3.824503 16 C 2.111976 3.355926 1.022791 3.822827 2.085197 17 C 3.358487 2.116065 3.823558 1.022748 3.355490 18 C 3.360364 3.827185 2.115644 3.354822 1.021175 19 C 3.879634 3.393323 3.391727 2.129337 2.130857 20 C 7.307287 6.535665 6.354246 4.401593 4.142603 21 C 7.238482 6.120523 6.645902 3.825467 4.622957 22 C 6.118706 5.630796 5.050209 3.783568 2.868977 23 C 8.454088 7.066423 8.044000 4.693637 6.068960 24 C 6.122340 4.852975 6.005208 2.899380 4.545836 25 N 5.235973 4.522583 4.549683 2.641995 2.691896 26 N 6.065601 4.981320 5.621577 2.809107 3.823127 27 N 8.442567 7.749412 7.321507 5.621777 5.036722 28 O 6.149637 6.063987 4.744062 4.548080 2.573016 6 7 8 9 10 6 H 0.000000 7 H 1.754086 0.000000 8 H 1.772987 1.762026 0.000000 9 H 3.510745 4.054861 2.623639 0.000000 10 H 2.706450 3.971938 2.750123 1.775181 0.000000 11 H 4.163026 5.107125 3.946022 1.730731 1.756305 12 H 4.637133 3.588214 4.652825 5.485389 5.892887 13 H 3.524294 2.128242 3.432972 4.940204 5.251448 14 C 7.435584 8.312367 7.820567 5.975363 5.737702 15 C 6.394472 7.474370 6.948200 5.274167 4.689036 16 C 7.360671 7.953843 7.559149 5.748908 5.864899 17 C 5.042851 6.069292 5.603148 4.155939 3.543686 18 C 6.216078 6.647689 6.333860 4.724382 4.979595 19 C 4.895482 5.529342 5.181979 3.766167 3.701154 20 C 3.160536 2.684729 3.213143 3.698869 3.974345 21 C 2.078693 2.143702 2.114047 2.688431 2.739976 22 C 4.038175 3.938555 4.175016 3.846778 4.130743 23 C 1.092411 1.091352 1.090165 3.083503 2.882382 24 C 3.155477 4.037994 2.868485 1.093044 1.092170 25 N 3.824558 4.231394 4.002745 3.060267 3.156314 26 N 2.809651 3.375900 2.827028 2.055294 2.084125 27 N 3.739834 2.685188 3.732162 4.749232 5.094041 28 O 5.166351 4.908815 5.329047 4.967680 5.316204 11 12 13 14 15 11 H 0.000000 12 H 6.061918 0.000000 13 H 5.834267 1.613956 0.000000 14 C 4.422080 7.585683 8.210857 0.000000 15 C 3.641965 7.278642 7.668233 1.404058 0.000000 16 C 4.456581 6.749104 7.549042 1.404343 2.429977 17 C 2.698994 6.034682 6.305869 2.431710 1.407377 18 C 3.704205 5.396795 6.165630 2.433891 2.804109 19 C 2.708983 4.926387 5.387265 2.856619 2.472767 20 C 4.186868 1.935649 1.936587 6.286909 5.774720 21 C 3.314064 3.177862 2.591869 6.224144 5.486584 22 C 3.838842 2.566476 3.168148 5.109455 4.773949 23 C 4.058729 3.925252 2.743762 7.459945 6.572331 24 C 1.090026 5.348098 4.916613 5.204503 4.362204 25 N 2.639552 3.798826 4.076634 4.213198 3.704662 26 N 2.117300 4.031275 3.794904 5.064560 4.326908 27 N 5.434484 0.934792 0.935007 7.431654 6.981270 28 O 4.846570 2.542644 3.688967 5.200618 5.142053 16 17 18 19 20 16 C 0.000000 17 C 2.800855 0.000000 18 C 1.407811 2.416902 0.000000 19 C 2.471215 1.420134 1.419711 0.000000 20 C 5.656719 4.432566 4.282424 3.453569 0.000000 21 C 5.828355 4.087840 4.532547 3.415436 1.331642 22 C 4.383168 3.546457 3.009927 2.368568 1.330138 23 C 7.191576 5.180538 5.940110 4.743722 2.488625 24 C 5.120930 3.181001 4.143297 2.990764 3.437741 25 N 3.723233 2.410858 2.439586 1.357339 2.146203 26 N 4.757059 2.963904 3.554225 2.355218 2.111026 27 N 6.709782 5.660500 5.330006 4.648739 1.288006 28 O 4.267637 4.121723 2.981345 2.861156 2.241287 21 22 23 24 25 21 C 0.000000 22 C 2.116558 0.000000 23 C 1.457773 3.533615 0.000000 24 C 2.384022 3.412636 2.983846 0.000000 25 N 2.110673 1.303653 3.510707 2.404325 0.000000 26 N 1.307331 2.059887 2.481037 1.416066 1.266284 27 N 2.354573 2.339532 2.994086 4.626913 3.393009 28 O 3.293358 1.225091 4.656998 4.559330 2.275144 26 27 28 26 N 0.000000 27 N 3.366011 0.000000 28 O 3.254263 2.758224 0.000000 Framework group C1[X(C11H13N3O)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 5.052882 0.136866 -0.214075 2 1 0 3.688921 1.832599 -1.291815 3 1 0 3.989659 -1.710567 0.948619 4 1 0 1.298037 1.689737 -1.212664 5 1 0 1.605948 -1.822963 1.115803 6 1 0 -3.052207 2.133151 -1.103446 7 1 0 -4.224683 0.974986 -0.502803 8 1 0 -3.477562 2.111293 0.617622 9 1 0 -1.167480 2.209613 1.857514 10 1 0 -0.891676 2.986490 0.285362 11 1 0 0.425511 2.247761 1.181972 12 1 0 -3.124131 -2.434743 -0.308350 13 1 0 -4.086836 -1.139358 -0.302896 14 6 0 4.032387 0.076865 -0.171707 15 6 0 3.243546 1.057416 -0.794304 16 6 0 3.416894 -0.986343 0.508687 17 6 0 1.840402 0.970270 -0.728701 18 6 0 2.012832 -1.046661 0.591781 19 6 0 1.183816 -0.063700 -0.009964 20 6 0 -2.200306 -0.744959 -0.113629 21 6 0 -2.169553 0.583992 -0.034804 22 6 0 -0.930152 -1.131730 -0.033730 23 6 0 -3.292666 1.486545 -0.256427 24 6 0 -0.624313 2.132926 0.912086 25 7 0 -0.169824 -0.079882 0.088861 26 7 0 -0.943245 0.903003 0.286933 27 7 0 -3.227985 -1.506835 -0.263228 28 8 0 -0.590791 -2.304575 -0.134318 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3265783 0.4328553 0.3476788 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 1008.8562353358 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -666.327526889 A.U. after 16 cycles Convg = 0.4119D-08 -V/T = 2.0056 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.05188 -14.39498 -14.38810 -14.30514 -10.23337 Alpha occ. eigenvalues -- -10.23259 -10.22022 -10.19755 -10.19399 -10.18788 Alpha occ. eigenvalues -- -10.18555 -10.18254 -10.18134 -10.18064 -10.16982 Alpha occ. eigenvalues -- -1.13203 -0.98028 -0.93377 -0.89244 -0.84304 Alpha occ. eigenvalues -- -0.81681 -0.76835 -0.74612 -0.71548 -0.69746 Alpha occ. eigenvalues -- -0.63877 -0.63424 -0.60629 -0.58005 -0.56189 Alpha occ. eigenvalues -- -0.53157 -0.51392 -0.50483 -0.48969 -0.46978 Alpha occ. eigenvalues -- -0.44889 -0.44448 -0.43408 -0.43019 -0.42414 Alpha occ. eigenvalues -- -0.41878 -0.41491 -0.39576 -0.36560 -0.36205 Alpha occ. eigenvalues -- -0.35483 -0.35158 -0.33374 -0.30537 -0.26150 Alpha occ. eigenvalues -- -0.24659 -0.21128 -0.20063 -0.14399 Alpha virt. eigenvalues -- -0.01212 -0.00101 0.04314 0.07318 0.10138 Alpha virt. eigenvalues -- 0.11824 0.12998 0.13510 0.14580 0.14669 Alpha virt. eigenvalues -- 0.15802 0.16405 0.16669 0.17656 0.18587 Alpha virt. eigenvalues -- 0.19856 0.20310 0.21403 0.22021 0.24088 Alpha virt. eigenvalues -- 0.26632 0.27431 0.28920 0.30742 0.32177 Alpha virt. eigenvalues -- 0.33540 0.35036 0.36262 0.40216 0.42672 Alpha virt. eigenvalues -- 0.44881 0.47223 0.47766 0.50745 0.52160 Alpha virt. eigenvalues -- 0.52433 0.53730 0.53957 0.54815 0.55769 Alpha virt. eigenvalues -- 0.57358 0.58504 0.59496 0.60421 0.60765 Alpha virt. eigenvalues -- 0.61541 0.62007 0.62679 0.62884 0.63250 Alpha virt. eigenvalues -- 0.64268 0.66869 0.67687 0.68934 0.71328 Alpha virt. eigenvalues -- 0.72562 0.73109 0.74609 0.76111 0.79018 Alpha virt. eigenvalues -- 0.79379 0.81958 0.82094 0.82895 0.84919 Alpha virt. eigenvalues -- 0.86232 0.87643 0.88142 0.88522 0.89074 Alpha virt. eigenvalues -- 0.89379 0.90710 0.92184 0.92624 0.94502 Alpha virt. eigenvalues -- 0.95598 0.96044 0.97031 0.98279 0.99439 Alpha virt. eigenvalues -- 1.00269 1.01243 1.04067 1.06090 1.07809 Alpha virt. eigenvalues -- 1.08124 1.10417 1.12466 1.13434 1.14157 Alpha virt. eigenvalues -- 1.17277 1.19623 1.21830 1.22921 1.24971 Alpha virt. eigenvalues -- 1.26641 1.28033 1.32453 1.36482 1.37964 Alpha virt. eigenvalues -- 1.41131 1.42548 1.43650 1.44748 1.46612 Alpha virt. eigenvalues -- 1.47979 1.49083 1.51090 1.51504 1.57198 Alpha virt. eigenvalues -- 1.58179 1.61633 1.63822 1.64792 1.66945 Alpha virt. eigenvalues -- 1.71187 1.76448 1.77466 1.80938 1.82891 Alpha virt. eigenvalues -- 1.84294 1.85060 1.87092 1.88467 1.89463 Alpha virt. eigenvalues -- 1.92519 1.96300 1.97294 1.99991 2.02009 Alpha virt. eigenvalues -- 2.02584 2.03511 2.05166 2.05992 2.06920 Alpha virt. eigenvalues -- 2.10395 2.12149 2.13584 2.14044 2.15090 Alpha virt. eigenvalues -- 2.16358 2.18361 2.19279 2.19961 2.24777 Alpha virt. eigenvalues -- 2.25712 2.27400 2.29369 2.30180 2.30233 Alpha virt. eigenvalues -- 2.35457 2.35622 2.41654 2.43352 2.45687 Alpha virt. eigenvalues -- 2.46901 2.51619 2.55562 2.57408 2.58751 Alpha virt. eigenvalues -- 2.61342 2.61761 2.65068 2.68742 2.69131 Alpha virt. eigenvalues -- 2.71775 2.73715 2.76408 2.77526 2.79402 Alpha virt. eigenvalues -- 2.82362 2.85446 2.88528 2.95353 2.98935 Alpha virt. eigenvalues -- 3.03978 3.08476 3.23795 3.37033 3.43172 Alpha virt. eigenvalues -- 3.49772 3.54948 3.98557 3.99664 4.09556 Alpha virt. eigenvalues -- 4.13195 4.17728 4.19562 4.23343 4.31204 Alpha virt. eigenvalues -- 4.34115 4.35991 4.42627 4.49938 4.68980 Alpha virt. eigenvalues -- 4.73291 4.97808 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 H 0.124378 2 H 0.127732 3 H 0.133226 4 H 0.126854 5 H 0.156740 6 H 0.168361 7 H 0.161776 8 H 0.161846 9 H 0.161750 10 H 0.165290 11 H 0.194025 12 H 0.330616 13 H 0.312392 14 C -0.124936 15 C -0.127399 16 C -0.131221 17 C -0.160391 18 C -0.128732 19 C 0.276891 20 C 0.127954 21 C 0.369202 22 C 0.577892 23 C -0.527097 24 C -0.355810 25 N -0.357667 26 N -0.321834 27 N -0.829421 28 O -0.612418 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C -0.000558 15 C 0.000333 16 C 0.002005 17 C -0.033537 18 C 0.028008 19 C 0.276891 20 C 0.127954 21 C 0.369202 22 C 0.577892 23 C -0.035114 24 C 0.165256 25 N -0.357667 26 N -0.321834 27 N -0.186414 28 O -0.612418 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 3195.5093 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4380 Y= 4.7900 Z= 0.8003 Tot= 5.0648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.141054084 RMS 0.028569630 Step number 1 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.01325 0.01479 0.01847 0.01898 0.01911 Eigenvalues --- 0.01965 0.01981 0.02007 0.02012 0.02023 Eigenvalues --- 0.02033 0.02208 0.02256 0.02393 0.02759 Eigenvalues --- 0.02995 0.03005 0.03065 0.03088 0.03173 Eigenvalues --- 0.03176 0.07206 0.07260 0.07719 0.07784 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21994 0.21999 Eigenvalues --- 0.23448 0.24499 0.24603 0.24890 0.24935 Eigenvalues --- 0.24991 0.24993 0.24999 0.24999 0.34463 Eigenvalues --- 0.34536 0.34563 0.34657 0.34794 0.34810 Eigenvalues --- 0.37245 0.39888 0.39986 0.42998 0.43058 Eigenvalues --- 0.43842 0.43843 0.43896 0.43903 0.44012 Eigenvalues --- 0.44151 0.44384 0.44837 0.52618 0.52989 Eigenvalues --- 0.53489 0.61216 0.61269 0.61815 0.64912 Eigenvalues --- 0.70637 0.73296 0.931631000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=1.125D+00 exceeds max=3.000D-01 adjusted using Lamda=-5.504D-01. Angle between NR and scaled steps= 48.35 degrees. Angle between quadratic step and forces= 8.87 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05038866 RMS(Int)= 0.00032017 Iteration 2 RMS(Cart)= 0.00065521 RMS(Int)= 0.00006220 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00006220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93345 0.05247 0.00000 0.05306 0.05306 1.98651 R2 1.93343 0.05185 0.00000 0.05243 0.05243 1.98586 R3 1.93279 0.05192 0.00000 0.05248 0.05248 1.98528 R4 1.93271 0.05296 0.00000 0.05352 0.05352 1.98623 R5 1.92974 0.05230 0.00000 0.05273 0.05273 1.98247 R6 2.06436 0.00536 0.00000 0.00598 0.00598 2.07034 R7 2.06236 0.00026 0.00000 0.00029 0.00029 2.06264 R8 2.06011 0.00629 0.00000 0.00700 0.00700 2.06712 R9 2.06555 0.00648 0.00000 0.00724 0.00724 2.07279 R10 2.06390 0.00381 0.00000 0.00426 0.00426 2.06816 R11 2.05985 0.00051 0.00000 0.00056 0.00056 2.06041 R12 1.76650 0.08406 0.00000 0.07227 0.07227 1.83877 R13 1.76691 0.08017 0.00000 0.06896 0.06896 1.83587 R14 2.65328 -0.00671 0.00000 -0.00664 -0.00665 2.64663 R15 2.65382 -0.00549 0.00000 -0.00544 -0.00545 2.64837 R16 2.65956 -0.01200 0.00000 -0.01204 -0.01204 2.64752 R17 2.66038 -0.01241 0.00000 -0.01251 -0.01251 2.64786 R18 2.68366 -0.01128 0.00000 -0.01162 -0.01161 2.67206 R19 2.68286 -0.01498 0.00000 -0.01543 -0.01543 2.66744 R20 2.56500 0.04295 0.00000 0.03957 0.03957 2.60457 R21 2.51644 0.08358 0.00000 0.07031 0.07018 2.58662 R22 2.51360 0.12638 0.00000 0.10881 0.10885 2.62245 R23 2.43398 0.10585 0.00000 0.08422 0.08422 2.51820 R24 2.75479 0.02874 0.00000 0.03114 0.03114 2.78593 R25 2.47050 0.09321 0.00000 0.07735 0.07721 2.54771 R26 2.46355 0.10884 0.00000 0.09161 0.09176 2.55530 R27 2.31509 0.05449 0.00000 0.03676 0.03676 2.35185 R28 2.67598 0.02373 0.00000 0.02419 0.02419 2.70017 R29 2.39293 0.14105 0.00000 0.10890 0.10898 2.50191 A1 2.09562 0.00096 0.00000 0.00111 0.00112 2.09674 A2 2.09625 0.00124 0.00000 0.00150 0.00151 2.09776 A3 2.09131 -0.00220 0.00000 -0.00261 -0.00263 2.08868 A4 2.09461 0.00110 0.00000 0.00151 0.00151 2.09612 A5 2.09853 -0.00236 0.00000 -0.00335 -0.00335 2.09518 A6 2.09004 0.00126 0.00000 0.00185 0.00184 2.09188 A7 2.09329 0.00042 0.00000 0.00072 0.00073 2.09401 A8 2.09761 -0.00402 0.00000 -0.00553 -0.00552 2.09209 A9 2.09225 0.00360 0.00000 0.00481 0.00480 2.09705 A10 2.05227 0.00653 0.00000 0.00882 0.00882 2.06109 A11 2.10190 -0.00032 0.00000 -0.00081 -0.00082 2.10108 A12 2.12895 -0.00621 0.00000 -0.00800 -0.00799 2.12097 A13 2.04907 0.00954 0.00000 0.01302 0.01301 2.06208 A14 2.10735 -0.00172 0.00000 -0.00283 -0.00284 2.10451 A15 2.12668 -0.00781 0.00000 -0.01016 -0.01015 2.11653 A16 2.03603 0.01138 0.00000 0.01416 0.01417 2.05021 A17 2.10204 -0.00025 0.00000 -0.00028 -0.00029 2.10176 A18 2.14507 -0.01112 0.00000 -0.01386 -0.01387 2.13120 A19 1.83856 0.01557 0.00000 0.01421 0.01410 1.85266 A20 2.23397 0.01118 0.00000 0.01657 0.01662 2.25059 A21 2.21040 -0.02677 0.00000 -0.03079 -0.03073 2.17968 A22 2.20320 0.01007 0.00000 0.01430 0.01443 2.21763 A23 1.85433 0.01513 0.00000 0.01546 0.01519 1.86953 A24 2.22562 -0.02518 0.00000 -0.02973 -0.02960 2.19602 A25 1.90495 -0.02233 0.00000 -0.02695 -0.02680 1.87814 A26 2.13881 0.02855 0.00000 0.03518 0.03510 2.17391 A27 2.23775 -0.00626 0.00000 -0.00826 -0.00833 2.22943 A28 1.86543 -0.00066 0.00000 -0.00096 -0.00092 1.86451 A29 1.89630 -0.00736 0.00000 -0.01008 -0.01018 1.88612 A30 1.89100 0.00932 0.00000 0.01324 0.01322 1.90422 A31 1.88050 -0.00150 0.00000 -0.00233 -0.00230 1.87821 A32 1.98456 -0.00942 0.00000 -0.01339 -0.01335 1.97121 A33 1.94291 0.00904 0.00000 0.01273 0.01270 1.95562 A34 1.89638 -0.00290 0.00000 -0.00382 -0.00384 1.89253 A35 1.83077 0.00470 0.00000 0.00688 0.00693 1.83770 A36 1.90802 0.00695 0.00000 0.01007 0.01008 1.91810 A37 1.87079 0.00351 0.00000 0.00448 0.00444 1.87523 A38 1.95016 0.00180 0.00000 0.00238 0.00235 1.95252 A39 2.00174 -0.01371 0.00000 -0.01944 -0.01943 1.98231 A40 2.19495 0.00153 0.00000 -0.00124 -0.00134 2.19361 A41 2.22844 -0.01302 0.00000 -0.01942 -0.01952 2.20892 A42 1.85955 0.01139 0.00000 0.02051 0.02068 1.88022 A43 2.13158 0.01904 0.00000 0.02209 0.02209 2.15367 A44 1.92306 -0.01661 0.00000 -0.01767 -0.01778 1.90528 A45 2.22139 -0.00321 0.00000 -0.00572 -0.00567 2.21572 A46 2.08303 -0.00163 0.00000 -0.00229 -0.00229 2.08075 A47 2.09916 -0.00442 0.00000 -0.00621 -0.00622 2.09295 A48 2.10058 0.00607 0.00000 0.00854 0.00854 2.10912 D1 0.00099 0.00015 0.00000 0.00030 0.00031 0.00130 D2 -3.13857 -0.00032 0.00000 -0.00054 -0.00055 -3.13912 D3 -3.14021 0.00020 0.00000 0.00044 0.00045 -3.13976 D4 0.00341 -0.00027 0.00000 -0.00041 -0.00040 0.00301 D5 -0.01858 0.00018 0.00000 0.00032 0.00032 -0.01827 D6 3.11467 0.00026 0.00000 0.00050 0.00050 3.11516 D7 3.12262 0.00013 0.00000 0.00018 0.00017 3.12279 D8 -0.02732 0.00021 0.00000 0.00036 0.00036 -0.02696 D9 0.02702 -0.00021 0.00000 -0.00032 -0.00031 0.02670 D10 -3.10330 -0.00093 0.00000 -0.00156 -0.00155 -3.10486 D11 -3.11661 0.00027 0.00000 0.00054 0.00054 -3.11607 D12 0.03625 -0.00045 0.00000 -0.00070 -0.00069 0.03556 D13 0.01844 -0.00087 0.00000 -0.00155 -0.00155 0.01689 D14 -3.13718 0.00034 0.00000 0.00058 0.00057 -3.13661 D15 -3.11479 -0.00097 0.00000 -0.00176 -0.00177 -3.11656 D16 0.01277 0.00024 0.00000 0.00037 0.00036 0.01313 D17 3.10385 -0.00022 0.00000 -0.00033 -0.00033 3.10352 D18 -0.04644 0.00066 0.00000 0.00121 0.00122 -0.04522 D19 -0.04933 0.00056 0.00000 0.00100 0.00100 -0.04833 D20 3.08356 0.00144 0.00000 0.00254 0.00255 3.08611 D21 -3.13136 0.00088 0.00000 0.00149 0.00148 -3.12988 D22 0.01917 -0.00009 0.00000 -0.00017 -0.00018 0.01899 D23 0.02473 -0.00046 0.00000 -0.00083 -0.00083 0.02390 D24 -3.10793 -0.00142 0.00000 -0.00249 -0.00248 -3.11041 D25 2.39482 -0.00090 0.00000 -0.00131 -0.00127 2.39355 D26 -0.71946 0.00404 0.00000 0.00685 0.00683 -0.71263 D27 -0.75603 0.00016 0.00000 0.00048 0.00050 -0.75553 D28 2.41288 0.00510 0.00000 0.00864 0.00860 2.42147 D29 2.98594 0.00184 0.00000 0.00469 0.00476 2.99070 D30 -0.16311 0.00421 0.00000 0.00934 0.00952 -0.15359 D31 -0.13291 0.00270 0.00000 0.00562 0.00566 -0.12724 D32 3.00123 0.00507 0.00000 0.01026 0.01042 3.01165 D33 0.00083 -0.00204 0.00000 -0.00213 -0.00207 -0.00124 D34 -3.08327 -0.00075 0.00000 -0.00108 -0.00102 -3.08429 D35 3.12008 -0.00225 0.00000 -0.00224 -0.00215 3.11793 D36 0.03598 -0.00096 0.00000 -0.00118 -0.00109 0.03488 D37 3.13785 -0.00219 0.00000 -0.00362 -0.00360 3.13425 D38 -0.03471 -0.00141 0.00000 -0.00229 -0.00227 -0.03698 D39 0.02360 -0.00181 0.00000 -0.00324 -0.00325 0.02035 D40 3.13423 -0.00103 0.00000 -0.00191 -0.00192 3.13230 D41 -2.06603 0.00229 0.00000 0.00409 0.00414 -2.06189 D42 0.00514 0.00199 0.00000 0.00364 0.00363 0.00877 D43 2.13302 -0.00001 0.00000 0.00044 0.00037 2.13339 D44 1.08459 -0.00080 0.00000 -0.00177 -0.00171 1.08288 D45 -3.12743 -0.00109 0.00000 -0.00222 -0.00222 -3.12965 D46 -0.99955 -0.00309 0.00000 -0.00543 -0.00547 -1.00502 D47 -2.74316 -0.00487 0.00000 -0.00821 -0.00807 -2.75123 D48 0.27887 -0.01185 0.00000 -0.01983 -0.01972 0.25915 D49 0.39085 -0.00226 0.00000 -0.00323 -0.00314 0.38771 D50 -2.87031 -0.00924 0.00000 -0.01485 -0.01479 -2.88510 D51 -2.95169 -0.00040 0.00000 -0.00111 -0.00104 -2.95273 D52 0.16735 -0.00478 0.00000 -0.00832 -0.00835 0.15900 D53 0.12821 -0.00036 0.00000 -0.00045 -0.00033 0.12789 D54 -3.03593 -0.00474 0.00000 -0.00766 -0.00764 -3.04357 D55 1.02897 -0.00422 0.00000 -0.00672 -0.00673 1.02224 D56 -1.97146 0.00456 0.00000 0.00732 0.00738 -1.96407 D57 -1.07083 -0.00637 0.00000 -0.01018 -0.01021 -1.08104 D58 2.21193 0.00241 0.00000 0.00387 0.00391 2.21583 D59 3.07889 -0.00207 0.00000 -0.00326 -0.00333 3.07556 D60 0.07846 0.00671 0.00000 0.01078 0.01078 0.08925 D61 2.84114 0.00566 0.00000 0.00959 0.00955 2.85070 D62 -0.42773 0.00006 0.00000 -0.00045 -0.00029 -0.42802 D63 -0.27732 0.00989 0.00000 0.01666 0.01663 -0.26070 D64 2.73698 0.00430 0.00000 0.00662 0.00679 2.74377 Item Value Threshold Converged? Maximum Force 0.141054 0.000450 NO RMS Force 0.028570 0.000300 NO Maximum Displacement 0.186531 0.001800 NO RMS Displacement 0.050260 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.455280 0.000000 3 H 2.455120 4.246122 0.000000 4 H 4.229702 2.422282 4.892657 0.000000 5 H 4.230657 4.898215 2.419378 4.264824 0.000000 6 H 8.499905 6.833149 8.383679 4.433947 6.585039 7 H 9.416937 8.074443 8.856136 5.663542 6.738359 8 H 8.888873 7.494571 8.486562 5.184029 6.522777 9 H 6.910607 5.810625 6.592713 3.977417 5.009540 10 H 6.650783 4.992638 6.860887 2.958571 5.539995 11 H 5.290195 4.108139 5.360146 2.590336 4.271415 12 H 8.696132 8.226696 7.355099 6.226378 5.048132 13 H 9.399960 8.547787 8.339042 6.291451 6.022780 14 C 1.051213 2.131198 2.130520 3.363256 3.365359 15 C 2.131853 1.050871 3.374347 2.110539 3.847416 16 C 2.133297 3.375625 1.050562 3.842291 2.109700 17 C 3.377380 2.131064 3.842244 1.051069 3.376774 18 C 3.381147 3.849618 2.129125 3.376835 1.049078 19 C 3.888946 3.403183 3.397609 2.146510 2.144697 20 C 7.405637 6.623608 6.435406 4.464314 4.195789 21 C 7.329884 6.194503 6.728407 3.872956 4.682354 22 C 6.179184 5.699552 5.081203 3.843596 2.870620 23 C 8.549140 7.140114 8.135764 4.743488 6.141673 24 C 6.162526 4.867757 6.058015 2.902500 4.600985 25 N 5.266405 4.550771 4.566345 2.658901 2.690925 26 N 6.123032 5.014838 5.682925 2.817358 3.875324 27 N 8.574105 7.876286 7.429099 5.726344 5.115777 28 O 6.200464 6.131077 4.763018 4.615875 2.574799 6 7 8 9 10 6 H 0.000000 7 H 1.756155 0.000000 8 H 1.772045 1.763663 0.000000 9 H 3.550300 4.113870 2.681899 0.000000 10 H 2.757457 4.029562 2.813487 1.777663 0.000000 11 H 4.205626 5.152223 4.003199 1.738616 1.761235 12 H 4.780506 3.725575 4.803644 5.669674 6.061844 13 H 3.649851 2.238825 3.567086 5.132312 5.433379 14 C 7.515389 8.382422 7.888859 5.990201 5.757598 15 C 6.473294 7.541276 7.014424 5.281812 4.704829 16 C 7.439581 8.025162 7.629086 5.777005 5.893149 17 C 5.129795 6.143233 5.678500 4.178502 3.574566 18 C 6.302235 6.727318 6.413760 4.772053 5.023857 19 C 4.994423 5.620282 5.274653 3.820178 3.754698 20 C 3.224097 2.726040 3.278014 3.804091 4.069837 21 C 2.104972 2.149254 2.140261 2.755605 2.805765 22 C 4.152630 4.034120 4.288014 3.968120 4.245745 23 C 1.095576 1.091504 1.093870 3.136948 2.939839 24 C 3.197754 4.088005 2.922110 1.096874 1.094422 25 N 3.911193 4.306172 4.086017 3.125631 3.220689 26 N 2.842519 3.410626 2.860887 2.076462 2.098689 27 N 3.847751 2.776724 3.846120 4.910198 5.242442 28 O 5.308401 5.043239 5.469667 5.106131 5.443043 11 12 13 14 15 11 H 0.000000 12 H 6.197108 0.000000 13 H 5.992952 1.677341 0.000000 14 C 4.415720 7.684495 8.354482 0.000000 15 C 3.627594 7.383954 7.815043 1.400537 0.000000 16 C 4.458568 6.840256 7.685294 1.401459 2.422586 17 C 2.691105 6.149359 6.459525 2.424446 1.401005 18 C 3.718651 5.496999 6.308005 2.429024 2.798797 19 C 2.722353 5.049636 5.550637 2.837847 2.456350 20 C 4.258907 2.003979 2.011723 6.357331 5.844552 21 C 3.362594 3.288373 2.701188 6.287947 5.547937 22 C 3.915137 2.628265 3.282957 5.143814 4.817730 23 C 4.104062 4.068309 2.873794 7.528678 6.638587 24 C 1.090324 5.510232 5.092073 5.222951 4.373881 25 N 2.663094 3.904225 4.218887 4.215522 3.709967 26 N 2.115843 4.171863 3.945323 5.095959 4.350618 27 N 5.556331 0.973034 0.971500 7.536131 7.088532 28 O 4.931077 2.620225 3.825125 5.229688 5.183062 16 17 18 19 20 16 C 0.000000 17 C 2.791775 0.000000 18 C 1.401190 2.415181 0.000000 19 C 2.451322 1.413991 1.411548 0.000000 20 C 5.723100 4.507572 4.354745 3.542261 0.000000 21 C 5.890627 4.155416 4.601554 3.499136 1.368779 22 C 4.405701 3.601154 3.038905 2.429495 1.387740 23 C 7.261112 5.254923 6.018372 4.834830 2.545434 24 C 5.148645 3.204935 4.186805 3.041845 3.529826 25 N 3.719880 2.423365 2.441374 1.378280 2.211265 26 N 4.794138 2.994443 3.603079 2.413816 2.185723 27 N 6.807872 5.774562 5.434786 4.773305 1.332573 28 O 4.286886 4.177227 3.014299 2.924114 2.331091 21 22 23 24 25 21 C 0.000000 22 C 2.203651 0.000000 23 C 1.474252 3.639831 0.000000 24 C 2.445393 3.522329 3.032637 0.000000 25 N 2.177705 1.352209 3.589489 2.463516 0.000000 26 N 1.348188 2.161397 2.513485 1.428866 1.323954 27 N 2.437737 2.411833 3.101305 4.769842 3.495891 28 O 3.404781 1.244545 4.793199 4.681435 2.331808 26 27 28 26 N 0.000000 27 N 3.487013 0.000000 28 O 3.371220 2.856875 0.000000 Framework group C1[X(C11H13N3O)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 5.101629 0.130797 -0.215391 2 1 0 3.723745 1.838337 -1.317271 3 1 0 4.019228 -1.725770 0.971697 4 1 0 1.307022 1.695352 -1.236913 5 1 0 1.607993 -1.834533 1.137545 6 1 0 -3.096656 2.193796 -1.098875 7 1 0 -4.267591 1.039026 -0.482840 8 1 0 -3.506649 2.180986 0.625041 9 1 0 -1.124675 2.302913 1.851381 10 1 0 -0.855493 3.049518 0.260719 11 1 0 0.461944 2.280263 1.140809 12 1 0 -3.180136 -2.519982 -0.307315 13 1 0 -4.204416 -1.191708 -0.303484 14 6 0 4.052990 0.071365 -0.172104 15 6 0 3.267006 1.045734 -0.800067 16 6 0 3.434498 -0.983021 0.513334 17 6 0 1.869939 0.962468 -0.736161 18 6 0 2.037174 -1.044161 0.597470 19 6 0 1.222958 -0.065494 -0.012225 20 6 0 -2.249982 -0.755910 -0.110351 21 6 0 -2.210283 0.610079 -0.032532 22 6 0 -0.932871 -1.185552 -0.030056 23 6 0 -3.329648 1.545136 -0.247264 24 6 0 -0.597134 2.196342 0.895621 25 7 0 -0.151340 -0.088606 0.089898 26 7 0 -0.945387 0.952884 0.283909 27 7 0 -3.304781 -1.556036 -0.261838 28 8 0 -0.570410 -2.372326 -0.125360 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2678903 0.4234407 0.3375347 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 991.9378779219 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -666.399471940 A.U. after 14 cycles Convg = 0.3966D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.062457318 RMS 0.012881963 Step number 2 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.58D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.01325 0.01479 0.01846 0.01898 0.01911 Eigenvalues --- 0.01965 0.01979 0.02007 0.02012 0.02023 Eigenvalues --- 0.02033 0.02214 0.02257 0.02389 0.02764 Eigenvalues --- 0.02996 0.03004 0.03064 0.03087 0.03173 Eigenvalues --- 0.03176 0.07272 0.07306 0.07680 0.07690 Eigenvalues --- 0.15958 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16036 0.21992 0.22000 Eigenvalues --- 0.23423 0.24450 0.24693 0.24858 0.24916 Eigenvalues --- 0.24960 0.24994 0.24999 0.25039 0.34467 Eigenvalues --- 0.34537 0.34564 0.34657 0.34795 0.34810 Eigenvalues --- 0.37320 0.39821 0.39992 0.42989 0.43084 Eigenvalues --- 0.43842 0.43866 0.43896 0.43977 0.44046 Eigenvalues --- 0.44358 0.44394 0.44837 0.52695 0.53414 Eigenvalues --- 0.54298 0.61234 0.61437 0.62011 0.67184 Eigenvalues --- 0.71095 0.72454 0.957231000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 1.82471 -0.82471 Cosine: 0.998 > 0.970 Length: 1.002 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.555 Iteration 1 RMS(Cart)= 0.07531774 RMS(Int)= 0.00165269 Iteration 2 RMS(Cart)= 0.00360813 RMS(Int)= 0.00068444 Iteration 3 RMS(Cart)= 0.00000599 RMS(Int)= 0.00068443 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00068443 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.98651 0.02693 0.02431 0.00722 0.03153 2.01804 R2 1.98586 0.02680 0.02402 0.00758 0.03160 2.01746 R3 1.98528 0.02684 0.02404 0.00759 0.03163 2.01691 R4 1.98623 0.02702 0.02452 0.00692 0.03144 2.01767 R5 1.98247 0.02654 0.02415 0.00646 0.03061 2.01308 R6 2.07034 0.00290 0.00274 0.00139 0.00413 2.07447 R7 2.06264 0.00045 0.00013 0.00096 0.00109 2.06374 R8 2.06712 0.00354 0.00321 0.00201 0.00521 2.07233 R9 2.07279 0.00337 0.00332 0.00127 0.00458 2.07737 R10 2.06816 0.00207 0.00195 0.00099 0.00294 2.07110 R11 2.06041 0.00022 0.00026 -0.00004 0.00022 2.06063 R12 1.83877 0.03464 0.03311 -0.00582 0.02728 1.86605 R13 1.83587 0.03352 0.03159 -0.00476 0.02683 1.86270 R14 2.64663 -0.00357 -0.00305 -0.00118 -0.00426 2.64237 R15 2.64837 -0.00330 -0.00250 -0.00183 -0.00436 2.64402 R16 2.64752 -0.00642 -0.00552 -0.00220 -0.00772 2.63979 R17 2.64786 -0.00667 -0.00573 -0.00240 -0.00812 2.63974 R18 2.67206 -0.00726 -0.00532 -0.00512 -0.01040 2.66165 R19 2.66744 -0.00868 -0.00707 -0.00450 -0.01153 2.65591 R20 2.60457 0.02290 0.01813 0.00646 0.02459 2.62916 R21 2.58662 0.02406 0.03215 -0.02518 0.00675 2.59337 R22 2.62245 0.05523 0.04986 -0.00582 0.04439 2.66684 R23 2.51820 0.04341 0.03858 -0.00668 0.03190 2.55010 R24 2.78593 0.01433 0.01427 0.00352 0.01778 2.80372 R25 2.54771 0.04035 0.03537 -0.00172 0.03311 2.58082 R26 2.55530 0.04654 0.04203 -0.00431 0.03811 2.59341 R27 2.35185 0.00695 0.01684 -0.01937 -0.00253 2.34932 R28 2.70017 0.01057 0.01108 -0.00045 0.01063 2.71080 R29 2.50191 0.06246 0.04992 -0.00048 0.04945 2.55136 A1 2.09674 0.00066 0.00051 0.00085 0.00138 2.09812 A2 2.09776 0.00074 0.00069 0.00057 0.00128 2.09905 A3 2.08868 -0.00139 -0.00120 -0.00143 -0.00267 2.08601 A4 2.09612 0.00064 0.00069 0.00122 0.00189 2.09800 A5 2.09518 -0.00181 -0.00153 -0.00442 -0.00597 2.08921 A6 2.09188 0.00117 0.00084 0.00321 0.00401 2.09589 A7 2.09401 0.00026 0.00033 0.00102 0.00134 2.09536 A8 2.09209 -0.00275 -0.00253 -0.00532 -0.00786 2.08423 A9 2.09705 0.00250 0.00220 0.00432 0.00653 2.10358 A10 2.06109 0.00554 0.00404 0.01436 0.01829 2.07938 A11 2.10108 -0.00060 -0.00037 -0.00487 -0.00535 2.09574 A12 2.12097 -0.00493 -0.00366 -0.00929 -0.01297 2.10800 A13 2.06208 0.00766 0.00596 0.01904 0.02478 2.08687 A14 2.10451 -0.00175 -0.00130 -0.00824 -0.00975 2.09477 A15 2.11653 -0.00590 -0.00465 -0.01046 -0.01519 2.10134 A16 2.05021 0.00858 0.00649 0.01425 0.02076 2.07097 A17 2.10176 0.00006 -0.00013 0.00060 0.00031 2.10206 A18 2.13120 -0.00863 -0.00636 -0.01469 -0.02120 2.11000 A19 1.85266 0.01052 0.00646 0.01462 0.01933 1.87200 A20 2.25059 0.00770 0.00761 0.01045 0.01892 2.26952 A21 2.17968 -0.01822 -0.01408 -0.02497 -0.03817 2.14151 A22 2.21763 0.00891 0.00661 0.01351 0.02120 2.23883 A23 1.86953 0.00805 0.00696 0.01321 0.01729 1.88682 A24 2.19602 -0.01696 -0.01356 -0.02662 -0.03914 2.15688 A25 1.87814 -0.01287 -0.01228 -0.00727 -0.02071 1.85743 A26 2.17391 0.01850 0.01608 0.02067 0.03730 2.21122 A27 2.22943 -0.00567 -0.00381 -0.01363 -0.01684 2.21258 A28 1.86451 0.00036 -0.00042 0.00450 0.00427 1.86879 A29 1.88612 -0.00474 -0.00466 -0.00452 -0.00951 1.87661 A30 1.90422 0.00647 0.00605 0.01675 0.02273 1.92694 A31 1.87821 -0.00032 -0.00105 -0.00206 -0.00305 1.87516 A32 1.97121 -0.00780 -0.00612 -0.02462 -0.03060 1.94061 A33 1.95562 0.00573 0.00582 0.01011 0.01579 1.97141 A34 1.89253 -0.00119 -0.00176 0.00480 0.00299 1.89552 A35 1.83770 0.00462 0.00317 0.02021 0.02365 1.86135 A36 1.91810 0.00481 0.00462 0.01506 0.01980 1.93790 A37 1.87523 0.00341 0.00204 0.00370 0.00520 1.88043 A38 1.95252 0.00012 0.00108 -0.00684 -0.00607 1.94645 A39 1.98231 -0.01127 -0.00890 -0.03423 -0.04328 1.93903 A40 2.19361 0.00342 -0.00061 0.00428 0.00375 2.19737 A41 2.20892 -0.00940 -0.00894 -0.02113 -0.02977 2.17914 A42 1.88022 0.00588 0.00947 0.01536 0.02294 1.90317 A43 2.15367 0.01368 0.01012 0.00952 0.01816 2.17184 A44 1.90528 -0.00915 -0.00815 0.00403 -0.00844 1.89684 A45 2.21572 -0.00525 -0.00260 -0.02706 -0.02981 2.18590 A46 2.08075 -0.00015 -0.00105 0.00381 0.00273 2.08348 A47 2.09295 -0.00435 -0.00285 -0.01478 -0.01765 2.07530 A48 2.10912 0.00451 0.00391 0.01128 0.01517 2.12429 D1 0.00130 0.00019 0.00014 0.00661 0.00681 0.00810 D2 -3.13912 -0.00030 -0.00025 -0.00742 -0.00774 3.13633 D3 -3.13976 0.00027 0.00021 0.01057 0.01102 -3.12874 D4 0.00301 -0.00022 -0.00019 -0.00345 -0.00352 -0.00052 D5 -0.01827 0.00019 0.00014 0.00567 0.00577 -0.01250 D6 3.11516 0.00025 0.00023 0.00769 0.00795 3.12311 D7 3.12279 0.00011 0.00008 0.00170 0.00155 3.12434 D8 -0.02696 0.00017 0.00016 0.00372 0.00373 -0.02323 D9 0.02670 -0.00011 -0.00014 0.00067 0.00072 0.02743 D10 -3.10486 -0.00087 -0.00071 -0.02155 -0.02214 -3.12700 D11 -3.11607 0.00038 0.00025 0.01469 0.01520 -3.10087 D12 0.03556 -0.00037 -0.00032 -0.00753 -0.00766 0.02789 D13 0.01689 -0.00084 -0.00071 -0.02418 -0.02515 -0.00826 D14 -3.13661 0.00032 0.00026 0.00863 0.00887 -3.12774 D15 -3.11656 -0.00091 -0.00081 -0.02623 -0.02736 3.13927 D16 0.01313 0.00025 0.00017 0.00658 0.00666 0.01979 D17 3.10352 -0.00026 -0.00015 -0.00591 -0.00595 3.09757 D18 -0.04522 0.00063 0.00056 0.01885 0.01974 -0.02548 D19 -0.04833 0.00055 0.00046 0.01692 0.01727 -0.03107 D20 3.08611 0.00144 0.00117 0.04169 0.04295 3.12906 D21 -3.12988 0.00077 0.00068 0.01745 0.01776 -3.11211 D22 0.01899 -0.00017 -0.00008 -0.00784 -0.00814 0.01085 D23 0.02390 -0.00047 -0.00038 -0.01634 -0.01664 0.00726 D24 -3.11041 -0.00142 -0.00114 -0.04162 -0.04254 3.13023 D25 2.39355 -0.00086 -0.00058 -0.01410 -0.01436 2.37919 D26 -0.71263 0.00307 0.00313 0.04687 0.05011 -0.66252 D27 -0.75553 0.00014 0.00023 0.01197 0.01209 -0.74345 D28 2.42147 0.00407 0.00394 0.07294 0.07656 2.49803 D29 2.99070 0.00267 0.00218 0.05868 0.06128 3.05198 D30 -0.15359 0.00462 0.00436 0.09652 0.10228 -0.05130 D31 -0.12724 0.00310 0.00259 0.05469 0.05723 -0.07002 D32 3.01165 0.00505 0.00478 0.09253 0.09823 3.10989 D33 -0.00124 -0.00156 -0.00095 -0.02265 -0.02372 -0.02496 D34 -3.08429 -0.00052 -0.00047 -0.01817 -0.01852 -3.10281 D35 3.11793 -0.00154 -0.00099 -0.01829 -0.01913 3.09880 D36 0.03488 -0.00050 -0.00050 -0.01381 -0.01393 0.02095 D37 3.13425 -0.00182 -0.00165 -0.02571 -0.02719 3.10706 D38 -0.03698 -0.00108 -0.00104 -0.01328 -0.01415 -0.05113 D39 0.02035 -0.00176 -0.00149 -0.03098 -0.03264 -0.01229 D40 3.13230 -0.00102 -0.00088 -0.01855 -0.01960 3.11270 D41 -2.06189 0.00176 0.00190 0.02240 0.02426 -2.03763 D42 0.00877 0.00168 0.00166 0.02388 0.02526 0.03403 D43 2.13339 -0.00021 0.00017 0.01058 0.01037 2.14376 D44 1.08288 -0.00058 -0.00078 -0.02228 -0.02263 1.06025 D45 -3.12965 -0.00067 -0.00102 -0.02079 -0.02163 3.13191 D46 -1.00502 -0.00256 -0.00251 -0.03410 -0.03652 -1.04154 D47 -2.75123 -0.00308 -0.00370 -0.03459 -0.03605 -2.78727 D48 0.25915 -0.00923 -0.00903 -0.14037 -0.14872 0.11043 D49 0.38771 -0.00111 -0.00144 0.00273 0.00271 0.39042 D50 -2.88510 -0.00726 -0.00678 -0.10305 -0.10997 -2.99507 D51 -2.95273 -0.00012 -0.00048 -0.00931 -0.00883 -2.96156 D52 0.15900 -0.00370 -0.00382 -0.06133 -0.06564 0.09336 D53 0.12789 -0.00016 -0.00015 -0.01246 -0.01167 0.11622 D54 -3.04357 -0.00374 -0.00350 -0.06448 -0.06848 -3.11204 D55 1.02224 -0.00350 -0.00308 -0.05875 -0.06176 0.96049 D56 -1.96407 0.00367 0.00338 0.06331 0.06686 -1.89721 D57 -1.08104 -0.00534 -0.00468 -0.07054 -0.07507 -1.15611 D58 2.21583 0.00183 0.00179 0.05152 0.05355 2.26938 D59 3.07556 -0.00155 -0.00153 -0.04475 -0.04664 3.02892 D60 0.08925 0.00562 0.00494 0.07731 0.08198 0.17122 D61 2.85070 0.00474 0.00438 0.07369 0.07780 2.92849 D62 -0.42802 0.00010 -0.00013 -0.03323 -0.03142 -0.45944 D63 -0.26070 0.00807 0.00762 0.12573 0.13315 -0.12754 D64 2.74377 0.00344 0.00311 0.01881 0.02394 2.76771 Item Value Threshold Converged? Maximum Force 0.062457 0.000450 NO RMS Force 0.012882 0.000300 NO Maximum Displacement 0.256825 0.001800 NO RMS Displacement 0.074274 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.472814 0.000000 3 H 2.471965 4.272405 0.000000 4 H 4.264073 2.445966 4.922147 0.000000 5 H 4.268712 4.930556 2.446816 4.280128 0.000000 6 H 8.627765 6.968730 8.474682 4.543223 6.627531 7 H 9.473889 8.153562 8.867921 5.723553 6.703776 8 H 8.928564 7.552161 8.485258 5.220610 6.483588 9 H 6.879611 5.732788 6.588844 3.861580 5.013423 10 H 6.658729 4.953496 6.887218 2.866803 5.562836 11 H 5.238233 3.991444 5.337519 2.398467 4.252572 12 H 8.664430 8.206483 7.315862 6.213148 5.003168 13 H 9.449386 8.611686 8.361847 6.348376 6.019116 14 C 1.067899 2.144076 2.143027 3.382466 3.387980 15 C 2.144398 1.067594 3.385259 2.131647 3.862977 16 C 2.145743 3.386688 1.067302 3.855107 2.134187 17 C 3.389936 2.137540 3.855147 1.067706 3.389661 18 C 3.394713 3.865387 2.134252 3.391643 1.065276 19 C 3.886717 3.401946 3.393606 2.152016 2.146682 20 C 7.429411 6.648650 6.444906 4.475603 4.179440 21 C 7.377653 6.246487 6.750843 3.903854 4.669094 22 C 6.186628 5.718776 5.070311 3.863575 2.837103 23 C 8.612613 7.215816 8.163409 4.797457 6.128097 24 C 6.159321 4.816729 6.075318 2.793833 4.616874 25 N 5.277992 4.564812 4.563724 2.662879 2.666670 26 N 6.146822 5.007165 5.716563 2.763794 3.898306 27 N 8.589275 7.900132 7.428079 5.745194 5.094482 28 O 6.168952 6.117530 4.720987 4.619261 2.530539 6 7 8 9 10 6 H 0.000000 7 H 1.761162 0.000000 8 H 1.769900 1.764384 0.000000 9 H 3.498720 4.100790 2.664447 0.000000 10 H 2.772238 4.074105 2.903837 1.782810 0.000000 11 H 4.202831 5.144672 4.026842 1.756231 1.765941 12 H 4.834273 3.789815 4.902053 5.802787 6.129317 13 H 3.706440 2.306244 3.696057 5.296325 5.556007 14 C 7.622684 8.419879 7.907590 5.938982 5.746760 15 C 6.593407 7.598316 7.049134 5.202953 4.670587 16 C 7.524047 8.036928 7.624302 5.745828 5.894827 17 C 5.246949 6.202934 5.713118 4.091786 3.529345 18 C 6.379602 6.735248 6.404861 4.750384 5.033512 19 C 5.096044 5.663706 5.297443 3.781599 3.751924 20 C 3.255216 2.729348 3.314421 3.876110 4.117465 21 C 2.131217 2.136626 2.161682 2.786359 2.861668 22 C 4.236908 4.068750 4.335868 4.037745 4.302692 23 C 1.097762 1.092082 1.096629 3.112931 2.984731 24 C 3.185773 4.091139 2.945961 1.099299 1.095978 25 N 3.990084 4.330432 4.109144 3.129941 3.247016 26 N 2.843038 3.403691 2.874960 2.097186 2.100604 27 N 3.891246 2.818084 3.933653 5.037222 5.321861 28 O 5.403242 5.098376 5.524211 5.176126 5.486367 11 12 13 14 15 11 H 0.000000 12 H 6.216807 0.000000 13 H 6.072639 1.703405 0.000000 14 C 4.335653 7.645436 8.391253 0.000000 15 C 3.503488 7.355392 7.865722 1.398280 0.000000 16 C 4.400321 6.802472 7.710788 1.399153 2.416760 17 C 2.531409 6.142487 6.523831 2.421758 1.396918 18 C 3.662810 5.479519 6.343238 2.427842 2.797813 19 C 2.622208 5.059376 5.619652 2.818841 2.439043 20 C 4.261793 2.020979 2.047207 6.366387 5.858538 21 C 3.367111 3.317897 2.758942 6.317355 5.585170 22 C 3.911611 2.609272 3.319803 5.138761 4.823394 23 C 4.100477 4.140546 2.966041 7.572351 6.695901 24 C 1.090440 5.582927 5.209206 5.198521 4.321717 25 N 2.613776 3.906255 4.274989 4.210114 3.709037 26 N 2.091164 4.217523 4.027674 5.100926 4.339020 27 N 5.592185 0.987471 0.985698 7.539708 7.101705 28 O 4.910798 2.615462 3.870550 5.191375 5.158209 16 17 18 19 20 16 C 0.000000 17 C 2.787949 0.000000 18 C 1.396893 2.420294 0.000000 19 C 2.431752 1.408487 1.405447 0.000000 20 C 5.727332 4.531143 4.367111 3.577407 0.000000 21 C 5.906560 4.196353 4.617591 3.540464 1.372352 22 C 4.393286 3.623357 3.037933 2.461361 1.411229 23 C 7.284158 5.313359 6.038213 4.883553 2.570428 24 C 5.139511 3.136552 4.184229 3.019472 3.574033 25 N 3.707254 2.430044 2.432890 1.391291 2.229375 26 N 4.808058 2.975687 3.624951 2.430143 2.216642 27 N 6.806610 5.802679 5.446182 4.812576 1.349455 28 O 4.247669 4.177594 2.997782 2.937914 2.373565 21 22 23 24 25 21 C 0.000000 22 C 2.241435 0.000000 23 C 1.483663 3.693800 0.000000 24 C 2.477634 3.574815 3.034484 0.000000 25 N 2.206620 1.372374 3.626232 2.473009 0.000000 26 N 1.365709 2.217062 2.511546 1.434492 1.350122 27 N 2.467151 2.422852 3.163080 4.849443 3.521574 28 O 3.447041 1.243206 4.858811 4.724893 2.339158 26 27 28 26 N 0.000000 27 N 3.540470 0.000000 28 O 3.420533 2.886523 0.000000 Framework group C1[X(C11H13N3O)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 5.115126 0.092806 -0.230321 2 1 0 3.738221 1.822432 -1.338172 3 1 0 4.007783 -1.745851 0.995952 4 1 0 1.297385 1.709254 -1.227451 5 1 0 1.568363 -1.827727 1.167509 6 1 0 -3.210102 2.226178 -0.990336 7 1 0 -4.311933 1.029824 -0.314764 8 1 0 -3.509580 2.182261 0.753491 9 1 0 -1.051607 2.405744 1.757334 10 1 0 -0.822349 3.085889 0.125386 11 1 0 0.510438 2.286100 0.963578 12 1 0 -3.128552 -2.569749 -0.388150 13 1 0 -4.234159 -1.275027 -0.334159 14 6 0 4.049763 0.052534 -0.168786 15 6 0 3.271396 1.032965 -0.791753 16 6 0 3.422467 -0.984288 0.530592 17 6 0 1.877835 0.974188 -0.714857 18 6 0 2.030102 -1.030168 0.633177 19 6 0 1.238653 -0.047303 0.014416 20 6 0 -2.263907 -0.763389 -0.116474 21 6 0 -2.241307 0.604170 -0.004125 22 6 0 -0.928886 -1.212668 -0.030242 23 6 0 -3.371771 1.555954 -0.136085 24 6 0 -0.564536 2.248972 0.784378 25 7 0 -0.149413 -0.090518 0.098643 26 7 0 -0.949572 0.990956 0.212616 27 7 0 -3.304960 -1.602169 -0.300004 28 8 0 -0.532535 -2.386978 -0.127517 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2498620 0.4228493 0.3343453 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 987.2719838001 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -666.423693883 A.U. after 13 cycles Convg = 0.8873D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.037515910 RMS 0.007065200 Step number 3 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.05D+00 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01324 0.01479 0.01850 0.01901 0.01915 Eigenvalues --- 0.01961 0.01967 0.02007 0.02012 0.02023 Eigenvalues --- 0.02033 0.02196 0.02234 0.02295 0.02762 Eigenvalues --- 0.02994 0.03006 0.03059 0.03167 0.03174 Eigenvalues --- 0.03327 0.07306 0.07553 0.07604 0.07663 Eigenvalues --- 0.15797 0.15997 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16013 0.16270 0.21977 0.22004 Eigenvalues --- 0.23322 0.23878 0.24096 0.24756 0.24915 Eigenvalues --- 0.24940 0.24985 0.24995 0.25629 0.34471 Eigenvalues --- 0.34542 0.34572 0.34653 0.34798 0.34818 Eigenvalues --- 0.37310 0.39852 0.40022 0.42464 0.42984 Eigenvalues --- 0.43523 0.43845 0.43873 0.43934 0.44017 Eigenvalues --- 0.44151 0.44408 0.44837 0.50846 0.53617 Eigenvalues --- 0.54605 0.60517 0.61243 0.62088 0.65110 Eigenvalues --- 0.69468 0.72287 0.960291000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 0.574 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.07765 -1.07765 Cosine: 0.574 > 0.500 Length: 1.744 GDIIS step was calculated using 2 of the last 3 vectors. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.917 Iteration 1 RMS(Cart)= 0.09241794 RMS(Int)= 0.00376023 Iteration 2 RMS(Cart)= 0.00581414 RMS(Int)= 0.00200614 Iteration 3 RMS(Cart)= 0.00002616 RMS(Int)= 0.00200611 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00200611 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.01804 0.01345 0.03116 0.00408 0.03524 2.05327 R2 2.01746 0.01363 0.03123 0.00515 0.03638 2.05384 R3 2.01691 0.01369 0.03126 0.00534 0.03660 2.05351 R4 2.01767 0.01309 0.03107 0.00229 0.03335 2.05102 R5 2.01308 0.01301 0.03025 0.00289 0.03314 2.04622 R6 2.07447 0.00102 0.00408 -0.00187 0.00221 2.07668 R7 2.06374 0.00057 0.00108 0.00207 0.00315 2.06689 R8 2.07233 0.00128 0.00515 -0.00204 0.00311 2.07544 R9 2.07737 0.00132 0.00453 -0.00146 0.00307 2.08044 R10 2.07110 0.00055 0.00290 -0.00232 0.00059 2.07169 R11 2.06063 -0.00066 0.00022 -0.00419 -0.00397 2.05666 R12 1.86605 0.01900 0.02696 0.00900 0.03596 1.90201 R13 1.86270 0.01786 0.02651 0.00718 0.03369 1.89639 R14 2.64237 -0.00190 -0.00421 -0.00118 -0.00547 2.63689 R15 2.64402 -0.00187 -0.00431 -0.00173 -0.00612 2.63790 R16 2.63979 -0.00265 -0.00763 0.00136 -0.00627 2.63353 R17 2.63974 -0.00289 -0.00802 0.00079 -0.00725 2.63250 R18 2.66165 -0.00270 -0.01028 0.00283 -0.00736 2.65429 R19 2.65591 -0.00329 -0.01139 0.00324 -0.00808 2.64783 R20 2.62916 0.01438 0.02429 0.01401 0.03831 2.66747 R21 2.59337 0.00965 0.00667 -0.00959 -0.00387 2.58950 R22 2.66684 0.03104 0.04386 0.01553 0.05811 2.72495 R23 2.55010 0.02540 0.03152 0.01472 0.04625 2.59635 R24 2.80372 0.00715 0.01757 0.00200 0.01957 2.82329 R25 2.58082 0.02177 0.03272 0.00984 0.04328 2.62410 R26 2.59341 0.02645 0.03765 0.01580 0.05361 2.64702 R27 2.34932 0.00056 -0.00250 -0.00651 -0.00901 2.34031 R28 2.71080 0.00799 0.01051 0.01317 0.02368 2.73448 R29 2.55136 0.03752 0.04886 0.02498 0.07523 2.62659 A1 2.09812 0.00027 0.00136 0.00010 0.00149 2.09961 A2 2.09905 0.00030 0.00127 -0.00013 0.00116 2.10021 A3 2.08601 -0.00057 -0.00264 -0.00000 -0.00276 2.08324 A4 2.09800 0.00013 0.00187 -0.00143 0.00038 2.09839 A5 2.08921 -0.00094 -0.00590 -0.00055 -0.00649 2.08272 A6 2.09589 0.00081 0.00396 0.00204 0.00595 2.10184 A7 2.09536 -0.00002 0.00133 -0.00141 -0.00007 2.09528 A8 2.08423 -0.00123 -0.00776 0.00107 -0.00668 2.07755 A9 2.10358 0.00125 0.00645 0.00032 0.00674 2.11033 A10 2.07938 0.00265 0.01807 0.00096 0.01876 2.09814 A11 2.09574 -0.00015 -0.00528 0.00101 -0.00451 2.09123 A12 2.10800 -0.00251 -0.01281 -0.00198 -0.01478 2.09322 A13 2.08687 0.00387 0.02449 0.00441 0.02867 2.11554 A14 2.09477 -0.00116 -0.00963 -0.00405 -0.01391 2.08085 A15 2.10134 -0.00271 -0.01501 0.00033 -0.01471 2.08663 A16 2.07097 0.00373 0.02052 -0.00121 0.01908 2.09006 A17 2.10206 0.00233 0.00031 0.01734 0.01703 2.11910 A18 2.11000 -0.00607 -0.02095 -0.01652 -0.03796 2.07203 A19 1.87200 0.00582 0.01910 0.00024 0.01584 1.88784 A20 2.26952 0.00502 0.01870 0.01461 0.03503 2.30454 A21 2.14151 -0.01084 -0.03772 -0.01476 -0.05074 2.09077 A22 2.23883 0.00472 0.02094 0.00677 0.02814 2.26696 A23 1.88682 0.00530 0.01709 0.01070 0.02584 1.91266 A24 2.15688 -0.01003 -0.03868 -0.01505 -0.05335 2.10353 A25 1.85743 -0.00630 -0.02046 -0.00021 -0.02315 1.83428 A26 2.21122 0.00876 0.03686 0.00094 0.03896 2.25017 A27 2.21258 -0.00246 -0.01664 0.00061 -0.01486 2.19773 A28 1.86879 0.00005 0.00422 0.00203 0.00658 1.87537 A29 1.87661 -0.00191 -0.00940 0.00473 -0.00505 1.87156 A30 1.92694 0.00339 0.02246 0.00585 0.02825 1.95519 A31 1.87516 -0.00006 -0.00302 -0.00150 -0.00466 1.87050 A32 1.94061 -0.00309 -0.03024 0.00561 -0.02453 1.91608 A33 1.97141 0.00150 0.01560 -0.01604 -0.00073 1.97067 A34 1.89552 -0.00045 0.00296 -0.00280 0.00022 1.89575 A35 1.86135 0.00175 0.02337 -0.00140 0.02231 1.88366 A36 1.93790 0.00246 0.01956 0.00109 0.02086 1.95876 A37 1.88043 0.00162 0.00514 0.00359 0.00767 1.88811 A38 1.94645 -0.00125 -0.00599 -0.01755 -0.02403 1.92242 A39 1.93903 -0.00396 -0.04277 0.01752 -0.02560 1.91343 A40 2.19737 0.00013 0.00371 -0.01534 -0.01321 2.18416 A41 2.17914 -0.00124 -0.02942 0.01805 -0.01251 2.16663 A42 1.90317 0.00095 0.02267 -0.00402 0.01732 1.92049 A43 2.17184 0.00540 0.01795 -0.01871 -0.01503 2.15680 A44 1.89684 -0.00530 -0.00834 -0.00784 -0.02776 1.86908 A45 2.18590 -0.00108 -0.02946 -0.00438 -0.04302 2.14288 A46 2.08348 -0.00014 0.00270 -0.00005 0.00262 2.08610 A47 2.07530 -0.00286 -0.01744 -0.01065 -0.02812 2.04718 A48 2.12429 0.00300 0.01499 0.01061 0.02557 2.14987 D1 0.00810 0.00009 0.00673 -0.00104 0.00586 0.01396 D2 3.13633 -0.00012 -0.00765 0.00371 -0.00402 3.13231 D3 -3.12874 0.00023 0.01089 0.00650 0.01771 -3.11103 D4 -0.00052 0.00003 -0.00348 0.01126 0.00784 0.00732 D5 -0.01250 0.00016 0.00570 0.00762 0.01340 0.00090 D6 3.12311 0.00016 0.00786 0.00355 0.01143 3.13454 D7 3.12434 0.00002 0.00153 0.00008 0.00154 3.12588 D8 -0.02323 0.00001 0.00369 -0.00400 -0.00043 -0.02366 D9 0.02743 0.00013 0.00071 0.01502 0.01617 0.04359 D10 -3.12700 -0.00024 -0.02188 0.01378 -0.00804 -3.13503 D11 -3.10087 0.00033 0.01502 0.01030 0.02590 -3.07497 D12 0.02789 -0.00005 -0.00757 0.00906 0.00170 0.02959 D13 -0.00826 -0.00035 -0.02485 0.00814 -0.01676 -0.02502 D14 -3.12774 -0.00014 0.00876 -0.02777 -0.01896 3.13649 D15 3.13927 -0.00035 -0.02704 0.01219 -0.01482 3.12444 D16 0.01979 -0.00014 0.00658 -0.02372 -0.01703 0.00276 D17 3.09757 -0.00047 -0.00588 -0.03728 -0.04328 3.05430 D18 -0.02548 0.00025 0.01951 -0.01364 0.00701 -0.01847 D19 -0.03107 -0.00012 0.01706 -0.03603 -0.01934 -0.05041 D20 3.12906 0.00061 0.04244 -0.01238 0.03094 -3.12318 D21 -3.11211 0.00037 0.01755 0.00707 0.02429 -3.08783 D22 0.01085 -0.00027 -0.00804 -0.01632 -0.02406 -0.01320 D23 0.00726 0.00022 -0.01644 0.04325 0.02699 0.03425 D24 3.13023 -0.00041 -0.04204 0.01986 -0.02136 3.10888 D25 2.37919 -0.00135 -0.01419 -0.07838 -0.09178 2.28741 D26 -0.66252 0.00092 0.04951 -0.05950 -0.00980 -0.67232 D27 -0.74345 -0.00072 0.01194 -0.05437 -0.04261 -0.78606 D28 2.49803 0.00155 0.07565 -0.03549 0.03938 2.53741 D29 3.05198 0.00177 0.06055 0.04504 0.10815 -3.12306 D30 -0.05130 0.00216 0.10107 -0.02521 0.07817 0.02687 D31 -0.07002 0.00183 0.05655 0.04009 0.09777 0.02775 D32 3.10989 0.00222 0.09707 -0.03016 0.06779 -3.10551 D33 -0.02496 -0.00050 -0.02344 0.02095 -0.00218 -0.02714 D34 -3.10281 -0.00028 -0.01830 -0.00094 -0.01941 -3.12222 D35 3.09880 -0.00036 -0.01890 0.02585 0.00776 3.10656 D36 0.02095 -0.00013 -0.01377 0.00395 -0.00947 0.01148 D37 3.10706 -0.00069 -0.02687 0.00785 -0.01855 3.08851 D38 -0.05113 -0.00045 -0.01398 0.00178 -0.01174 -0.06287 D39 -0.01229 -0.00082 -0.03225 0.00202 -0.03070 -0.04299 D40 3.11270 -0.00058 -0.01937 -0.00406 -0.02388 3.08882 D41 -2.03763 0.00021 0.02397 -0.04695 -0.02278 -2.06041 D42 0.03403 0.00049 0.02496 -0.03706 -0.01237 0.02165 D43 2.14376 -0.00078 0.01024 -0.04625 -0.03618 2.10758 D44 1.06025 0.00013 -0.02236 0.03381 0.01181 1.07207 D45 3.13191 0.00041 -0.02137 0.04370 0.02222 -3.12905 D46 -1.04154 -0.00086 -0.03609 0.03451 -0.00159 -1.04313 D47 -2.78727 0.00075 -0.03562 0.14900 0.11671 -2.67056 D48 0.11043 -0.00375 -0.14695 0.01936 -0.12605 -0.01562 D49 0.39042 0.00075 0.00267 0.08225 0.08804 0.47846 D50 -2.99507 -0.00375 -0.10866 -0.04739 -0.15472 3.13340 D51 -2.96156 0.00013 -0.00872 0.00544 -0.00218 -2.96374 D52 0.09336 -0.00194 -0.06486 -0.00972 -0.07554 0.01782 D53 0.11622 0.00043 -0.01153 0.02737 0.01695 0.13317 D54 -3.11204 -0.00164 -0.06766 0.01221 -0.05641 3.11473 D55 0.96049 -0.00301 -0.06102 -0.07910 -0.13888 0.82160 D56 -1.89721 0.00257 0.06607 0.07277 0.13780 -1.75941 D57 -1.15611 -0.00327 -0.07418 -0.06419 -0.13678 -1.29289 D58 2.26938 0.00230 0.05291 0.08768 0.13990 2.40928 D59 3.02892 -0.00178 -0.04609 -0.06881 -0.11432 2.91460 D60 0.17122 0.00379 0.08100 0.08306 0.16236 0.33358 D61 2.92849 0.00161 0.07687 -0.02198 0.05285 2.98134 D62 -0.45944 -0.00181 -0.03105 -0.15542 -0.18268 -0.64212 D63 -0.12754 0.00357 0.13157 -0.00499 0.12538 -0.00217 D64 2.76771 0.00015 0.02365 -0.13843 -0.11015 2.65756 Item Value Threshold Converged? Maximum Force 0.037516 0.000450 NO RMS Force 0.007065 0.000300 NO Maximum Displacement 0.280032 0.001800 NO RMS Displacement 0.092008 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.490770 0.000000 3 H 2.488822 4.300228 0.000000 4 H 4.301537 2.472559 4.955879 0.000000 5 H 4.310959 4.965039 2.481799 4.295388 0.000000 6 H 8.816757 7.206520 8.581246 4.757825 6.647095 7 H 9.558224 8.302110 8.864616 5.862511 6.624574 8 H 8.957292 7.674516 8.405555 5.349540 6.331328 9 H 6.979587 5.932519 6.559095 4.056249 4.893635 10 H 6.802432 5.175511 6.937336 3.098791 5.539164 11 H 5.346796 4.184870 5.340310 2.589526 4.179880 12 H 8.601520 8.163410 7.245993 6.186287 4.929488 13 H 9.514660 8.715450 8.379222 6.454034 5.996662 14 C 1.086546 2.157630 2.156077 3.403406 3.412573 15 C 2.158127 1.086845 3.396763 2.154642 3.878478 16 C 2.158967 3.398076 1.086670 3.869553 2.162500 17 C 3.405526 2.146455 3.872252 1.085355 3.403196 18 C 3.409806 3.882689 2.142633 3.408276 1.082813 19 C 3.887942 3.403900 3.394823 2.160321 2.148777 20 C 7.462774 6.694507 6.453764 4.510927 4.147876 21 C 7.445539 6.346038 6.766590 3.993343 4.623425 22 C 6.186664 5.730644 5.056464 3.877396 2.798413 23 C 8.702576 7.365529 8.171047 4.939493 6.061475 24 C 6.270505 5.001062 6.093257 2.987753 4.560884 25 N 5.298884 4.598960 4.560576 2.692993 2.624536 26 N 6.210864 5.071279 5.760281 2.805065 3.901816 27 N 8.604592 7.938012 7.416926 5.784361 5.053968 28 O 6.111608 6.065139 4.677914 4.584959 2.506788 6 7 8 9 10 6 H 0.000000 7 H 1.767721 0.000000 8 H 1.768885 1.764027 0.000000 9 H 3.459584 3.995057 2.531362 0.000000 10 H 2.823486 4.089134 2.872412 1.784526 0.000000 11 H 4.231975 5.107270 3.944783 1.770330 1.769427 12 H 4.938860 3.902366 4.995536 5.800972 6.202504 13 H 3.826952 2.443702 3.861235 5.361367 5.699660 14 C 7.783995 8.480709 7.911521 6.008274 5.863089 15 C 6.791455 7.703482 7.113904 5.336775 4.840134 16 C 7.633636 8.045780 7.563171 5.735557 5.950072 17 C 5.436617 6.311884 5.782785 4.217015 3.690906 18 C 6.465922 6.730157 6.328220 4.707030 5.063683 19 C 5.225165 5.719168 5.288826 3.795315 3.817872 20 C 3.302473 2.743144 3.325456 3.853030 4.164977 21 C 2.161274 2.129443 2.171607 2.774109 2.909610 22 C 4.342602 4.114228 4.349869 4.036818 4.378178 23 C 1.098930 1.093751 1.098275 3.030068 2.996066 24 C 3.203934 4.058585 2.871408 1.100923 1.096289 25 N 4.083669 4.358459 4.087497 3.113562 3.294726 26 N 2.849956 3.399164 2.852359 2.123963 2.094871 27 N 3.979135 2.901420 4.022934 5.049525 5.410745 28 O 5.521531 5.162847 5.537823 5.158256 5.551360 11 12 13 14 15 11 H 0.000000 12 H 6.212452 0.000000 13 H 6.152117 1.736553 0.000000 14 C 4.414883 7.576980 8.443914 0.000000 15 C 3.640483 7.302126 7.946749 1.395384 0.000000 16 C 4.409741 6.734014 7.738533 1.395916 2.409517 17 C 2.655474 6.119690 6.624801 2.420510 1.393603 18 C 3.638188 5.434840 6.378773 2.426354 2.795971 19 C 2.624723 5.059692 5.713295 2.801408 2.422492 20 C 4.258254 2.041810 2.098522 6.383714 5.887626 21 C 3.370453 3.351604 2.846886 6.364194 5.656874 22 C 3.920747 2.577178 3.367190 5.125674 4.820453 23 C 4.070418 4.238760 3.110334 7.638030 6.803504 24 C 1.088338 5.616935 5.315355 5.283228 4.457013 25 N 2.594751 3.906144 4.355398 4.212389 3.722950 26 N 2.082442 4.265589 4.139515 5.144322 4.387303 27 N 5.617548 1.006502 1.003525 7.543537 7.123405 28 O 4.901053 2.589694 3.914567 5.127523 5.098460 16 17 18 19 20 16 C 0.000000 17 C 2.785642 0.000000 18 C 1.393058 2.426813 0.000000 19 C 2.414434 1.404591 1.401172 0.000000 20 C 5.732559 4.573115 4.377332 3.624339 0.000000 21 C 5.922530 4.274850 4.625894 3.591300 1.370304 22 C 4.374469 3.640727 3.031734 2.496169 1.441979 23 C 7.300047 5.423170 6.039112 4.937923 2.595297 24 C 5.164649 3.270463 4.184500 3.059858 3.592674 25 N 3.695063 2.456066 2.420028 1.411562 2.256880 26 N 4.840217 3.025005 3.656186 2.475187 2.254286 27 N 6.798247 5.845212 5.449769 4.862839 1.373928 28 O 4.196160 4.148416 2.976241 2.947184 2.420146 21 22 23 24 25 21 C 0.000000 22 C 2.277952 0.000000 23 C 1.494019 3.748210 0.000000 24 C 2.498924 3.617434 3.007296 0.000000 25 N 2.234856 1.400744 3.656974 2.490688 0.000000 26 N 1.388614 2.286497 2.503536 1.447023 1.389933 27 N 2.507376 2.436330 3.251033 4.903136 3.559643 28 O 3.484265 1.238439 4.921990 4.753085 2.351855 26 27 28 26 N 0.000000 27 N 3.607731 0.000000 28 O 3.479583 2.911783 0.000000 Framework group C1[X(C11H13N3O)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 5.146142 0.051913 -0.201162 2 1 0 3.798082 1.716334 -1.472528 3 1 0 3.985928 -1.674242 1.165779 4 1 0 1.328233 1.641788 -1.383993 5 1 0 1.507679 -1.712774 1.292772 6 1 0 -3.365640 2.244315 -0.892654 7 1 0 -4.365802 0.989990 -0.150236 8 1 0 -3.498491 2.139975 0.868145 9 1 0 -1.138069 2.378406 1.750956 10 1 0 -0.902883 3.143026 0.155783 11 1 0 0.441487 2.314623 0.954087 12 1 0 -3.013519 -2.660022 -0.428084 13 1 0 -4.249166 -1.441542 -0.364070 14 6 0 4.061252 0.037556 -0.142937 15 6 0 3.305884 0.974370 -0.849263 16 6 0 3.409114 -0.930275 0.622963 17 6 0 1.913938 0.951514 -0.785271 18 6 0 2.019175 -0.954798 0.712834 19 6 0 1.264936 0.003137 0.022351 20 6 0 -2.269922 -0.779780 -0.143935 21 6 0 -2.278314 0.586007 -0.033093 22 6 0 -0.904027 -1.230670 -0.042280 23 6 0 -3.426657 1.541578 -0.049988 24 6 0 -0.632016 2.282019 0.777996 25 7 0 -0.143315 -0.062342 0.093402 26 7 0 -0.976502 1.050153 0.101453 27 7 0 -3.278482 -1.693942 -0.330469 28 8 0 -0.458260 -2.384103 -0.110221 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2252927 0.4171521 0.3315205 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 979.9339617147 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -666.437063959 A.U. after 14 cycles Convg = 0.4371D-08 -V/T = 2.0095 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008292487 RMS 0.001708974 Step number 4 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.13D+00 RLast= 5.99D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.01322 0.01441 0.01746 0.01857 0.01908 Eigenvalues --- 0.01921 0.01967 0.02007 0.02012 0.02020 Eigenvalues --- 0.02032 0.02036 0.02240 0.02329 0.02807 Eigenvalues --- 0.02999 0.03006 0.03058 0.03165 0.03173 Eigenvalues --- 0.03342 0.07290 0.07571 0.07604 0.07843 Eigenvalues --- 0.15776 0.15990 0.15996 0.15998 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16010 0.16047 0.16324 0.21019 0.21996 Eigenvalues --- 0.22027 0.23366 0.24107 0.24441 0.24871 Eigenvalues --- 0.24966 0.24998 0.25296 0.26311 0.34471 Eigenvalues --- 0.34543 0.34571 0.34654 0.34808 0.34834 Eigenvalues --- 0.37339 0.39774 0.40041 0.42685 0.43016 Eigenvalues --- 0.43840 0.43870 0.43901 0.44007 0.44074 Eigenvalues --- 0.44347 0.44834 0.45585 0.50894 0.53747 Eigenvalues --- 0.54670 0.59775 0.61245 0.62288 0.66650 Eigenvalues --- 0.70407 0.72313 0.971051000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 0.450 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.05022826 RMS(Int)= 0.00226093 Iteration 2 RMS(Cart)= 0.00383886 RMS(Int)= 0.00111421 Iteration 3 RMS(Cart)= 0.00001671 RMS(Int)= 0.00111417 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00111417 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05327 -0.00015 0.00000 0.00773 0.00773 2.06101 R2 2.05384 -0.00001 0.00000 0.00847 0.00847 2.06231 R3 2.05351 0.00005 0.00000 0.00868 0.00868 2.06219 R4 2.05102 0.00032 0.00000 0.00850 0.00850 2.05953 R5 2.04622 -0.00032 0.00000 0.00670 0.00670 2.05292 R6 2.07668 -0.00036 0.00000 -0.00088 -0.00088 2.07580 R7 2.06689 0.00011 0.00000 0.00127 0.00127 2.06816 R8 2.07544 -0.00017 0.00000 -0.00001 -0.00001 2.07543 R9 2.08044 -0.00002 0.00000 0.00050 0.00050 2.08095 R10 2.07169 -0.00077 0.00000 -0.00270 -0.00270 2.06898 R11 2.05666 0.00123 0.00000 0.00319 0.00319 2.05985 R12 1.90201 0.00071 0.00000 0.00988 0.00988 1.91189 R13 1.89639 0.00010 0.00000 0.00811 0.00811 1.90449 R14 2.63689 0.00061 0.00000 0.00039 0.00038 2.63727 R15 2.63790 0.00064 0.00000 0.00038 0.00035 2.63825 R16 2.63353 0.00045 0.00000 -0.00027 -0.00026 2.63327 R17 2.63250 0.00038 0.00000 -0.00046 -0.00047 2.63203 R18 2.65429 -0.00171 0.00000 -0.00681 -0.00678 2.64751 R19 2.64783 0.00094 0.00000 0.00088 0.00089 2.64872 R20 2.66747 -0.00005 0.00000 0.00959 0.00959 2.67706 R21 2.58950 -0.00092 0.00000 -0.00597 -0.00651 2.58299 R22 2.72495 0.00829 0.00000 0.02869 0.02740 2.75235 R23 2.59635 0.00116 0.00000 0.01340 0.01340 2.60975 R24 2.82329 0.00049 0.00000 0.00587 0.00587 2.82915 R25 2.62410 0.00563 0.00000 0.02232 0.02334 2.64744 R26 2.64702 0.00286 0.00000 0.01857 0.01836 2.66538 R27 2.34031 -0.00481 0.00000 -0.00939 -0.00939 2.33092 R28 2.73448 0.00242 0.00000 0.01263 0.01263 2.74711 R29 2.62659 0.00539 0.00000 0.02954 0.03060 2.65719 A1 2.09961 -0.00021 0.00000 -0.00101 -0.00101 2.09861 A2 2.10021 -0.00023 0.00000 -0.00125 -0.00125 2.09896 A3 2.08324 0.00044 0.00000 0.00245 0.00237 2.08561 A4 2.09839 0.00007 0.00000 0.00035 0.00036 2.09874 A5 2.08272 0.00014 0.00000 -0.00063 -0.00063 2.08210 A6 2.10184 -0.00021 0.00000 0.00038 0.00035 2.10219 A7 2.09528 0.00017 0.00000 0.00009 0.00012 2.09540 A8 2.07755 0.00048 0.00000 0.00117 0.00120 2.07875 A9 2.11033 -0.00064 0.00000 -0.00129 -0.00135 2.10898 A10 2.09814 0.00083 0.00000 0.01102 0.01096 2.10910 A11 2.09123 -0.00063 0.00000 -0.00541 -0.00547 2.08576 A12 2.09322 -0.00019 0.00000 -0.00499 -0.00503 2.08819 A13 2.11554 -0.00016 0.00000 0.00514 0.00513 2.12067 A14 2.08085 0.00048 0.00000 -0.00028 -0.00029 2.08056 A15 2.08663 -0.00032 0.00000 -0.00503 -0.00506 2.08157 A16 2.09006 0.00095 0.00000 0.00970 0.00940 2.09946 A17 2.11910 -0.00380 0.00000 -0.01258 -0.01292 2.10617 A18 2.07203 0.00292 0.00000 0.00568 0.00534 2.07737 A19 1.88784 0.00164 0.00000 0.00829 0.00742 1.89526 A20 2.30454 0.00056 0.00000 0.01300 0.01343 2.31797 A21 2.09077 -0.00220 0.00000 -0.02131 -0.02088 2.06989 A22 2.26696 0.00032 0.00000 0.00645 0.00578 2.27274 A23 1.91266 -0.00097 0.00000 0.00547 0.00681 1.91947 A24 2.10353 0.00066 0.00000 -0.01188 -0.01256 2.09097 A25 1.83428 -0.00090 0.00000 -0.00976 -0.01041 1.82387 A26 2.25017 -0.00065 0.00000 0.00597 0.00624 2.25642 A27 2.19773 0.00155 0.00000 0.00411 0.00444 2.20216 A28 1.87537 -0.00017 0.00000 0.00155 0.00154 1.87691 A29 1.87156 0.00033 0.00000 0.00076 0.00077 1.87233 A30 1.95519 -0.00022 0.00000 0.00461 0.00461 1.95980 A31 1.87050 -0.00009 0.00000 -0.00129 -0.00129 1.86920 A32 1.91608 0.00079 0.00000 0.00111 0.00110 1.91718 A33 1.97067 -0.00064 0.00000 -0.00665 -0.00665 1.96403 A34 1.89575 0.00030 0.00000 0.00502 0.00505 1.90080 A35 1.88366 0.00040 0.00000 0.00917 0.00921 1.89287 A36 1.95876 0.00094 0.00000 0.01344 0.01348 1.97224 A37 1.88811 0.00043 0.00000 0.00172 0.00152 1.88962 A38 1.92242 -0.00069 0.00000 -0.01229 -0.01237 1.91005 A39 1.91343 -0.00136 0.00000 -0.01681 -0.01688 1.89655 A40 2.18416 0.00613 0.00000 0.02055 0.01844 2.20260 A41 2.16663 -0.00552 0.00000 -0.03628 -0.03736 2.12928 A42 1.92049 -0.00087 0.00000 0.00503 0.00571 1.92620 A43 2.15680 0.00292 0.00000 -0.01014 -0.01887 2.13793 A44 1.86908 0.00111 0.00000 -0.00921 -0.01346 1.85562 A45 2.14288 -0.00571 0.00000 -0.06547 -0.07008 2.07280 A46 2.08610 0.00012 0.00000 0.00186 0.00186 2.08796 A47 2.04718 -0.00028 0.00000 -0.00924 -0.00924 2.03793 A48 2.14987 0.00016 0.00000 0.00738 0.00738 2.15724 D1 0.01396 -0.00010 0.00000 -0.00398 -0.00398 0.00998 D2 3.13231 0.00004 0.00000 0.00067 0.00062 3.13293 D3 -3.11103 -0.00043 0.00000 -0.01759 -0.01756 -3.12859 D4 0.00732 -0.00028 0.00000 -0.01294 -0.01296 -0.00564 D5 0.00090 -0.00011 0.00000 -0.00235 -0.00236 -0.00146 D6 3.13454 -0.00016 0.00000 -0.00645 -0.00649 3.12805 D7 3.12588 0.00022 0.00000 0.01127 0.01122 3.13711 D8 -0.02366 0.00017 0.00000 0.00717 0.00710 -0.01656 D9 0.04359 -0.00048 0.00000 -0.02017 -0.02019 0.02341 D10 -3.13503 0.00000 0.00000 -0.00093 -0.00088 -3.13592 D11 -3.07497 -0.00063 0.00000 -0.02479 -0.02475 -3.09972 D12 0.02959 -0.00014 0.00000 -0.00555 -0.00545 0.02414 D13 -0.02502 0.00010 0.00000 0.00274 0.00273 -0.02229 D14 3.13649 0.00035 0.00000 0.01295 0.01290 -3.13380 D15 3.12444 0.00015 0.00000 0.00680 0.00681 3.13126 D16 0.00276 0.00040 0.00000 0.01702 0.01699 0.01976 D17 3.05430 0.00119 0.00000 0.04903 0.04898 3.10328 D18 -0.01847 -0.00010 0.00000 0.00080 0.00086 -0.01761 D19 -0.05041 0.00068 0.00000 0.02952 0.02959 -0.02082 D20 -3.12318 -0.00061 0.00000 -0.01871 -0.01854 3.14147 D21 -3.08783 -0.00055 0.00000 -0.02513 -0.02533 -3.11316 D22 -0.01320 0.00044 0.00000 0.02108 0.02128 0.00808 D23 0.03425 -0.00080 0.00000 -0.03508 -0.03521 -0.00096 D24 3.10888 0.00019 0.00000 0.01113 0.01140 3.12028 D25 2.28741 0.00029 0.00000 0.00850 0.00846 2.29587 D26 -0.67232 0.00239 0.00000 0.08921 0.08902 -0.58330 D27 -0.78606 -0.00091 0.00000 -0.03942 -0.03923 -0.82529 D28 2.53741 0.00118 0.00000 0.04129 0.04133 2.57874 D29 -3.12306 0.00083 0.00000 0.04125 0.04206 -3.08100 D30 0.02687 0.00076 0.00000 0.03658 0.03708 0.06395 D31 0.02775 0.00089 0.00000 0.04465 0.04522 0.07298 D32 -3.10551 0.00082 0.00000 0.03998 0.04025 -3.06526 D33 -0.02714 0.00021 0.00000 0.01472 0.01452 -0.01262 D34 -3.12222 0.00040 0.00000 0.00744 0.00771 -3.11450 D35 3.10656 0.00017 0.00000 0.01200 0.01207 3.11863 D36 0.01148 0.00037 0.00000 0.00472 0.00526 0.01674 D37 3.08851 -0.00002 0.00000 -0.00640 -0.00625 3.08225 D38 -0.06287 -0.00008 0.00000 -0.00724 -0.00709 -0.06997 D39 -0.04299 0.00002 0.00000 -0.00283 -0.00298 -0.04597 D40 3.08882 -0.00004 0.00000 -0.00367 -0.00382 3.08500 D41 -2.06041 -0.00026 0.00000 -0.01282 -0.01298 -2.07339 D42 0.02165 -0.00009 0.00000 -0.00719 -0.00733 0.01432 D43 2.10758 -0.00007 0.00000 -0.01239 -0.01253 2.09505 D44 1.07207 -0.00019 0.00000 -0.00763 -0.00750 1.06457 D45 -3.12905 -0.00002 0.00000 -0.00200 -0.00185 -3.13090 D46 -1.04313 0.00000 0.00000 -0.00720 -0.00705 -1.05018 D47 -2.67056 0.00361 0.00000 0.11193 0.11438 -2.55618 D48 -0.01562 -0.00147 0.00000 -0.07367 -0.07360 -0.08921 D49 0.47846 0.00354 0.00000 0.10767 0.10991 0.58837 D50 3.13340 -0.00154 0.00000 -0.07793 -0.07807 3.05533 D51 -2.96374 0.00121 0.00000 0.01419 0.01595 -2.94779 D52 0.01782 -0.00118 0.00000 -0.06092 -0.06091 -0.04308 D53 0.13317 0.00095 0.00000 0.02127 0.02256 0.15573 D54 3.11473 -0.00144 0.00000 -0.05384 -0.05430 3.06044 D55 0.82160 -0.00096 0.00000 -0.05498 -0.05341 0.76819 D56 -1.75941 0.00254 0.00000 0.14054 0.13899 -1.62042 D57 -1.29289 -0.00150 0.00000 -0.06187 -0.06021 -1.35310 D58 2.40928 0.00200 0.00000 0.13365 0.13219 2.54147 D59 2.91460 -0.00077 0.00000 -0.04612 -0.04466 2.86994 D60 0.33358 0.00274 0.00000 0.14940 0.14774 0.48132 D61 2.98134 0.00054 0.00000 0.01571 0.01636 2.99770 D62 -0.64212 -0.00154 0.00000 -0.14922 -0.14649 -0.78861 D63 -0.00217 0.00162 0.00000 0.08366 0.08348 0.08131 D64 2.65756 -0.00046 0.00000 -0.08127 -0.07937 2.57819 Item Value Threshold Converged? Maximum Force 0.008292 0.000450 NO RMS Force 0.001709 0.000300 NO Maximum Displacement 0.213421 0.001800 NO RMS Displacement 0.049938 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.494663 0.000000 3 H 2.492311 4.309327 0.000000 4 H 4.314870 2.486361 4.969646 0.000000 5 H 4.319397 4.974670 2.491533 4.299670 0.000000 6 H 8.805096 7.165285 8.609228 4.709294 6.693332 7 H 9.551826 8.265776 8.895024 5.809235 6.665028 8 H 8.881440 7.570499 8.372140 5.238359 6.321337 9 H 6.855651 5.831536 6.427197 3.964882 4.766627 10 H 6.723531 5.100463 6.877022 3.048285 5.505097 11 H 5.221618 4.069861 5.224066 2.487190 4.084803 12 H 8.646514 8.178202 7.318036 6.166607 4.988577 13 H 9.560857 8.728611 8.457800 6.436945 6.071289 14 C 1.090638 2.161747 2.160123 3.412507 3.417165 15 C 2.161092 1.091328 3.402674 2.164881 3.883430 16 C 2.161773 3.404068 1.091265 3.878515 2.168295 17 C 3.409164 2.149643 3.880398 1.089855 3.408376 18 C 3.412378 3.888611 2.146934 3.413691 1.086357 19 C 3.884449 3.401886 3.397303 2.157449 2.151935 20 C 7.491529 6.691516 6.515043 4.475803 4.211855 21 C 7.437894 6.306332 6.796326 3.927173 4.666107 22 C 6.227444 5.753762 5.114652 3.873885 2.853464 23 C 8.676121 7.308250 8.184545 4.867210 6.091731 24 C 6.180546 4.912900 6.016870 2.902400 4.501106 25 N 5.300951 4.594930 4.573065 2.674201 2.635163 26 N 6.174604 4.993288 5.773117 2.690451 3.941862 27 N 8.648098 7.949004 7.491601 5.762371 5.123416 28 O 6.192949 6.124006 4.774855 4.607586 2.588806 6 7 8 9 10 6 H 0.000000 7 H 1.768886 0.000000 8 H 1.769007 1.763720 0.000000 9 H 3.526685 3.991291 2.536656 0.000000 10 H 2.880741 4.096061 2.821188 1.786812 0.000000 11 H 4.270911 5.107791 3.928959 1.777825 1.770600 12 H 4.966011 3.942204 5.017304 5.738370 6.220223 13 H 3.860102 2.494826 3.914332 5.355760 5.744255 14 C 7.774792 8.473236 7.838871 5.884406 5.790622 15 C 6.766559 7.679004 7.025494 5.227336 4.771842 16 C 7.649580 8.061499 7.516923 5.605538 5.889312 17 C 5.420379 6.289484 5.704749 4.122800 3.647707 18 C 6.496901 6.755356 6.298870 4.583533 5.023045 19 C 5.249091 5.731371 5.255982 3.707050 3.803074 20 C 3.311167 2.751341 3.319860 3.800268 4.174716 21 C 2.166897 2.133462 2.169710 2.766350 2.922947 22 C 4.376542 4.136759 4.348327 3.967225 4.397840 23 C 1.098465 1.094422 1.098269 3.050421 3.002798 24 C 3.250683 4.060507 2.848989 1.101189 1.094859 25 N 4.117477 4.373253 4.068280 3.037677 3.302912 26 N 2.850452 3.408737 2.848601 2.139367 2.090763 27 N 4.001488 2.933883 4.047140 5.009696 5.436155 28 O 5.551471 5.182668 5.531860 5.073004 5.567053 11 12 13 14 15 11 H 0.000000 12 H 6.176659 0.000000 13 H 6.162254 1.745720 0.000000 14 C 4.287429 7.611636 8.483114 0.000000 15 C 3.517201 7.317489 7.965932 1.395585 0.000000 16 C 4.287711 6.785749 7.798319 1.396103 2.411520 17 C 2.546526 6.120051 6.634908 2.420808 1.393465 18 C 3.529994 5.480563 6.438938 2.425371 2.797306 19 C 2.540454 5.070617 5.746074 2.793816 2.415738 20 C 4.233837 2.046763 2.112672 6.406598 5.890629 21 C 3.367885 3.358272 2.872989 6.354422 5.627743 22 C 3.886112 2.561901 3.381019 5.160233 4.843368 23 C 4.077698 4.264744 3.153904 7.612315 6.760354 24 C 1.090024 5.598915 5.336604 5.194118 4.368997 25 N 2.544683 3.901580 4.379502 4.210328 3.716872 26 N 2.077408 4.277294 4.175977 5.107457 4.323860 27 N 5.602284 1.011730 1.007814 7.579069 7.138689 28 O 4.857275 2.567212 3.917127 5.199312 5.154686 16 17 18 19 20 16 C 0.000000 17 C 2.789158 0.000000 18 C 1.392809 2.430699 0.000000 19 C 2.411061 1.401002 1.401643 0.000000 20 C 5.776734 4.566890 4.425200 3.644214 0.000000 21 C 5.937010 4.243775 4.650932 3.599046 1.366860 22 C 4.421524 3.654337 3.080303 2.521194 1.456481 23 C 7.299641 5.385037 6.052067 4.940787 2.598533 24 C 5.083899 3.195650 4.116636 3.011239 3.577141 25 N 3.700319 2.448413 2.428633 1.416637 2.267036 26 N 4.835944 2.957951 3.670430 2.468830 2.267043 27 N 6.853726 5.848903 5.504192 4.886092 1.381020 28 O 4.279682 4.186261 3.052388 2.983455 2.432642 21 22 23 24 25 21 C 0.000000 22 C 2.293248 0.000000 23 C 1.497124 3.767133 0.000000 24 C 2.502828 3.600439 3.017071 0.000000 25 N 2.246544 1.410459 3.668036 2.461223 0.000000 26 N 1.400966 2.312318 2.507799 1.453705 1.406124 27 N 2.518156 2.440088 3.275581 4.900309 3.570674 28 O 3.494127 1.233471 4.936605 4.728625 2.358947 26 27 28 26 N 0.000000 27 N 3.629165 0.000000 28 O 3.500140 2.909962 0.000000 Framework group C1[X(C11H13N3O)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 5.146576 0.069411 -0.216242 2 1 0 3.772824 1.734498 -1.466696 3 1 0 4.014804 -1.672347 1.161070 4 1 0 1.290933 1.637287 -1.353732 5 1 0 1.528244 -1.732236 1.306562 6 1 0 -3.343019 2.315082 -0.859238 7 1 0 -4.349683 1.088768 -0.077100 8 1 0 -3.401055 2.204813 0.905375 9 1 0 -1.028443 2.260200 1.801068 10 1 0 -0.817938 3.136248 0.258043 11 1 0 0.527719 2.211396 0.942792 12 1 0 -3.067431 -2.623530 -0.417175 13 1 0 -4.301211 -1.390054 -0.355039 14 6 0 4.058064 0.040203 -0.154769 15 6 0 3.289470 0.974814 -0.850055 16 6 0 3.422864 -0.934470 0.617007 17 6 0 1.898196 0.935107 -0.782803 18 6 0 2.034172 -0.973004 0.716838 19 6 0 1.270182 -0.032754 0.011961 20 6 0 -2.300163 -0.745524 -0.145822 21 6 0 -2.269168 0.617389 -0.046759 22 6 0 -0.937247 -1.249419 -0.046398 23 6 0 -3.389319 1.610271 -0.017976 24 6 0 -0.553820 2.227103 0.807964 25 7 0 -0.142661 -0.092852 0.096363 26 7 0 -0.942770 1.061594 0.031070 27 7 0 -3.328104 -1.650413 -0.323953 28 8 0 -0.527119 -2.410765 -0.113647 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2235442 0.4163985 0.3311282 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 978.6130169574 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -666.440674715 A.U. after 13 cycles Convg = 0.3905D-08 -V/T = 2.0097 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006129164 RMS 0.001528020 Step number 5 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.24D+00 RLast= 4.33D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00744 0.01327 0.01620 0.01852 0.01908 Eigenvalues --- 0.01920 0.01966 0.02007 0.02013 0.02021 Eigenvalues --- 0.02033 0.02122 0.02251 0.02319 0.02895 Eigenvalues --- 0.02998 0.03024 0.03065 0.03171 0.03174 Eigenvalues --- 0.03616 0.07302 0.07528 0.07602 0.08013 Eigenvalues --- 0.15938 0.15994 0.15997 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16017 0.16060 0.16329 0.20549 0.21999 Eigenvalues --- 0.22017 0.23393 0.23662 0.24710 0.24881 Eigenvalues --- 0.24958 0.24997 0.25524 0.29798 0.34471 Eigenvalues --- 0.34543 0.34563 0.34659 0.34807 0.34989 Eigenvalues --- 0.37399 0.39849 0.40182 0.42539 0.43221 Eigenvalues --- 0.43844 0.43871 0.43899 0.44033 0.44143 Eigenvalues --- 0.44385 0.44844 0.46438 0.52460 0.53644 Eigenvalues --- 0.54840 0.59054 0.61245 0.62205 0.68479 Eigenvalues --- 0.71278 0.76535 0.974001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.06389410 RMS(Int)= 0.00560675 Iteration 2 RMS(Cart)= 0.01319841 RMS(Int)= 0.00193411 Iteration 3 RMS(Cart)= 0.00013229 RMS(Int)= 0.00193181 Iteration 4 RMS(Cart)= 0.00000055 RMS(Int)= 0.00193181 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06101 -0.00292 0.00000 0.00299 0.00299 2.06400 R2 2.06231 -0.00300 0.00000 0.00328 0.00328 2.06559 R3 2.06219 -0.00304 0.00000 0.00330 0.00330 2.06549 R4 2.05953 -0.00320 0.00000 0.00275 0.00275 2.06228 R5 2.05292 -0.00244 0.00000 0.00361 0.00361 2.05652 R6 2.07580 -0.00023 0.00000 -0.00068 -0.00068 2.07512 R7 2.06816 -0.00022 0.00000 0.00022 0.00022 2.06837 R8 2.07543 -0.00026 0.00000 -0.00001 -0.00001 2.07542 R9 2.08095 -0.00020 0.00000 0.00057 0.00057 2.08151 R10 2.06898 -0.00047 0.00000 -0.00318 -0.00318 2.06581 R11 2.05985 -0.00062 0.00000 0.00002 0.00002 2.05987 R12 1.91189 -0.00379 0.00000 0.00487 0.00487 1.91676 R13 1.90449 -0.00381 0.00000 0.00333 0.00333 1.90783 R14 2.63727 0.00006 0.00000 -0.00033 -0.00033 2.63694 R15 2.63825 0.00053 0.00000 0.00104 0.00103 2.63929 R16 2.63327 0.00087 0.00000 0.00103 0.00103 2.63430 R17 2.63203 0.00059 0.00000 -0.00018 -0.00018 2.63185 R18 2.64751 0.00137 0.00000 -0.00231 -0.00231 2.64520 R19 2.64872 0.00008 0.00000 -0.00115 -0.00115 2.64757 R20 2.67706 -0.00305 0.00000 0.00379 0.00379 2.68084 R21 2.58299 -0.00327 0.00000 -0.00931 -0.01049 2.57250 R22 2.75235 0.00034 0.00000 0.02684 0.02376 2.77611 R23 2.60975 -0.00613 0.00000 0.00469 0.00469 2.61444 R24 2.82915 -0.00153 0.00000 0.00269 0.00269 2.83184 R25 2.64744 0.00108 0.00000 0.02804 0.03031 2.67776 R26 2.66538 -0.00605 0.00000 0.00817 0.00762 2.67300 R27 2.33092 -0.00383 0.00000 -0.01141 -0.01141 2.31951 R28 2.74711 0.00336 0.00000 0.02201 0.02201 2.76911 R29 2.65719 0.00129 0.00000 0.03540 0.03798 2.69517 A1 2.09861 -0.00005 0.00000 -0.00070 -0.00070 2.09791 A2 2.09896 -0.00004 0.00000 -0.00080 -0.00080 2.09816 A3 2.08561 0.00009 0.00000 0.00150 0.00150 2.08711 A4 2.09874 -0.00014 0.00000 -0.00074 -0.00074 2.09800 A5 2.08210 0.00034 0.00000 0.00104 0.00104 2.08314 A6 2.10219 -0.00020 0.00000 -0.00030 -0.00030 2.10190 A7 2.09540 -0.00009 0.00000 -0.00037 -0.00037 2.09503 A8 2.07875 0.00030 0.00000 0.00174 0.00174 2.08049 A9 2.10898 -0.00020 0.00000 -0.00136 -0.00136 2.10762 A10 2.10910 -0.00043 0.00000 0.00761 0.00761 2.11671 A11 2.08576 -0.00013 0.00000 -0.00518 -0.00519 2.08057 A12 2.08819 0.00055 0.00000 -0.00235 -0.00236 2.08584 A13 2.12067 -0.00094 0.00000 0.00117 0.00117 2.12184 A14 2.08056 0.00009 0.00000 0.00013 0.00013 2.08069 A15 2.08157 0.00085 0.00000 -0.00139 -0.00140 2.08017 A16 2.09946 -0.00109 0.00000 0.00395 0.00394 2.10340 A17 2.10617 0.00137 0.00000 -0.00242 -0.00243 2.10374 A18 2.07737 -0.00028 0.00000 -0.00138 -0.00139 2.07598 A19 1.89526 0.00008 0.00000 0.00472 0.00364 1.89890 A20 2.31797 -0.00060 0.00000 0.01202 0.01252 2.33049 A21 2.06989 0.00052 0.00000 -0.01686 -0.01633 2.05356 A22 2.27274 -0.00050 0.00000 0.00147 -0.00047 2.27228 A23 1.91947 -0.00143 0.00000 0.00759 0.01146 1.93093 A24 2.09097 0.00193 0.00000 -0.00906 -0.01099 2.07998 A25 1.82387 0.00207 0.00000 -0.00521 -0.00590 1.81797 A26 2.25642 -0.00223 0.00000 0.00154 0.00188 2.25830 A27 2.20216 0.00016 0.00000 0.00348 0.00383 2.20599 A28 1.87691 -0.00000 0.00000 0.00139 0.00138 1.87830 A29 1.87233 0.00048 0.00000 0.00076 0.00076 1.87309 A30 1.95980 -0.00072 0.00000 0.00090 0.00089 1.96069 A31 1.86920 0.00007 0.00000 0.00020 0.00020 1.86940 A32 1.91718 0.00075 0.00000 0.00269 0.00269 1.91987 A33 1.96403 -0.00053 0.00000 -0.00573 -0.00573 1.95830 A34 1.90080 0.00036 0.00000 0.00443 0.00445 1.90525 A35 1.89287 -0.00058 0.00000 0.00615 0.00613 1.89901 A36 1.97224 -0.00053 0.00000 0.00823 0.00823 1.98047 A37 1.88962 -0.00043 0.00000 -0.00081 -0.00089 1.88873 A38 1.91005 -0.00064 0.00000 -0.01484 -0.01487 1.89518 A39 1.89655 0.00181 0.00000 -0.00330 -0.00334 1.89321 A40 2.20260 -0.00143 0.00000 -0.00224 -0.00619 2.19641 A41 2.12928 0.00272 0.00000 -0.02315 -0.02673 2.10255 A42 1.92620 -0.00152 0.00000 0.00420 0.00710 1.93330 A43 2.13793 -0.00320 0.00000 -0.05840 -0.07070 2.06723 A44 1.85562 0.00082 0.00000 -0.01653 -0.02344 1.83219 A45 2.07280 0.00037 0.00000 -0.07456 -0.08598 1.98683 A46 2.08796 0.00007 0.00000 0.00177 0.00177 2.08973 A47 2.03793 0.00059 0.00000 -0.00433 -0.00433 2.03360 A48 2.15724 -0.00067 0.00000 0.00250 0.00250 2.15974 D1 0.00998 -0.00001 0.00000 -0.00151 -0.00151 0.00847 D2 3.13293 -0.00001 0.00000 -0.00144 -0.00144 3.13149 D3 -3.12859 0.00012 0.00000 -0.00114 -0.00114 -3.12973 D4 -0.00564 0.00012 0.00000 -0.00107 -0.00107 -0.00671 D5 -0.00146 0.00001 0.00000 -0.00034 -0.00034 -0.00181 D6 3.12805 0.00006 0.00000 0.00085 0.00085 3.12890 D7 3.13711 -0.00012 0.00000 -0.00071 -0.00072 3.13639 D8 -0.01656 -0.00007 0.00000 0.00048 0.00047 -0.01608 D9 0.02341 0.00005 0.00000 -0.00801 -0.00803 0.01538 D10 -3.13592 0.00001 0.00000 -0.00286 -0.00285 -3.13877 D11 -3.09972 0.00005 0.00000 -0.00806 -0.00808 -3.10780 D12 0.02414 0.00002 0.00000 -0.00291 -0.00290 0.02124 D13 -0.02229 0.00008 0.00000 0.00178 0.00178 -0.02052 D14 -3.13380 -0.00005 0.00000 0.00518 0.00518 -3.12862 D15 3.13126 0.00003 0.00000 0.00062 0.00061 3.13187 D16 0.01976 -0.00010 0.00000 0.00402 0.00401 0.02377 D17 3.10328 -0.00022 0.00000 0.01266 0.01265 3.11593 D18 -0.01761 0.00002 0.00000 0.00377 0.00376 -0.01386 D19 -0.02082 -0.00018 0.00000 0.00744 0.00744 -0.01338 D20 3.14147 0.00005 0.00000 -0.00144 -0.00144 3.14002 D21 -3.11316 0.00011 0.00000 -0.00468 -0.00469 -3.11785 D22 0.00808 -0.00010 0.00000 0.00404 0.00405 0.01212 D23 -0.00096 0.00022 0.00000 -0.00798 -0.00799 -0.00895 D24 3.12028 0.00000 0.00000 0.00074 0.00074 3.12102 D25 2.29587 -0.00059 0.00000 -0.01952 -0.01879 2.27708 D26 -0.58330 0.00079 0.00000 0.08897 0.08822 -0.49507 D27 -0.82529 -0.00035 0.00000 -0.02835 -0.02760 -0.85289 D28 2.57874 0.00103 0.00000 0.08014 0.07941 2.65814 D29 -3.08100 -0.00036 0.00000 0.02417 0.02466 -3.05634 D30 0.06395 -0.00044 0.00000 0.02157 0.02214 0.08609 D31 0.07298 -0.00008 0.00000 0.03655 0.03692 0.10990 D32 -3.06526 -0.00015 0.00000 0.03394 0.03440 -3.03086 D33 -0.01262 0.00032 0.00000 0.01522 0.01536 0.00274 D34 -3.11450 0.00027 0.00000 0.02020 0.02016 -3.09435 D35 3.11863 0.00007 0.00000 0.00509 0.00553 3.12415 D36 0.01674 0.00003 0.00000 0.01007 0.01032 0.02707 D37 3.08225 0.00016 0.00000 -0.00252 -0.00240 3.07985 D38 -0.06997 -0.00003 0.00000 -0.00823 -0.00811 -0.07808 D39 -0.04597 0.00047 0.00000 0.01070 0.01057 -0.03539 D40 3.08500 0.00028 0.00000 0.00499 0.00487 3.08987 D41 -2.07339 -0.00026 0.00000 -0.01603 -0.01598 -2.08937 D42 0.01432 -0.00022 0.00000 -0.01188 -0.01183 0.00250 D43 2.09505 0.00004 0.00000 -0.01351 -0.01346 2.08159 D44 1.06457 -0.00018 0.00000 -0.01319 -0.01324 1.05133 D45 -3.13090 -0.00014 0.00000 -0.00904 -0.00909 -3.13999 D46 -1.05018 0.00011 0.00000 -0.01067 -0.01072 -1.06090 D47 -2.55618 0.00259 0.00000 0.17724 0.17780 -2.37838 D48 -0.08921 0.00032 0.00000 -0.04882 -0.04875 -0.13796 D49 0.58837 0.00252 0.00000 0.17493 0.17558 0.76395 D50 3.05533 0.00025 0.00000 -0.05113 -0.05097 3.00436 D51 -2.94779 0.00056 0.00000 0.05495 0.05542 -2.89237 D52 -0.04308 -0.00013 0.00000 -0.04642 -0.04703 -0.09011 D53 0.15573 0.00053 0.00000 0.05012 0.05077 0.20650 D54 3.06044 -0.00016 0.00000 -0.05125 -0.05169 3.00875 D55 0.76819 -0.00063 0.00000 -0.03751 -0.03332 0.73487 D56 -1.62042 0.00200 0.00000 0.19355 0.18934 -1.43109 D57 -1.35310 -0.00027 0.00000 -0.03812 -0.03387 -1.38697 D58 2.54147 0.00236 0.00000 0.19295 0.18879 2.73026 D59 2.86994 -0.00045 0.00000 -0.02676 -0.02258 2.84736 D60 0.48132 0.00218 0.00000 0.20431 0.20008 0.68140 D61 2.99770 -0.00138 0.00000 -0.03427 -0.03428 2.96342 D62 -0.78861 -0.00520 0.00000 -0.24398 -0.24325 -1.03185 D63 0.08131 -0.00010 0.00000 0.05899 0.05891 0.14022 D64 2.57819 -0.00392 0.00000 -0.15073 -0.15005 2.42814 Item Value Threshold Converged? Maximum Force 0.006129 0.000450 NO RMS Force 0.001528 0.000300 NO Maximum Displacement 0.387295 0.001800 NO RMS Displacement 0.071651 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.494797 0.000000 3 H 2.493426 4.312323 0.000000 4 H 4.321555 2.496580 4.974767 0.000000 5 H 4.322808 4.978899 2.496019 4.298919 0.000000 6 H 8.790097 7.123638 8.627788 4.655096 6.728101 7 H 9.547472 8.232383 8.924042 5.756102 6.704945 8 H 8.873712 7.528801 8.396574 5.165487 6.349878 9 H 6.881423 5.922316 6.361326 4.020839 4.618642 10 H 6.817741 5.253919 6.907660 3.199247 5.487353 11 H 5.288946 4.180847 5.237383 2.580998 4.051322 12 H 8.622891 8.146624 7.312759 6.130276 4.993861 13 H 9.554498 8.701976 8.480810 6.399130 6.108122 14 C 1.092219 2.162579 2.161838 3.416952 3.419163 15 C 2.161820 1.093064 3.405177 2.171159 3.885907 16 C 2.163091 3.406546 1.093013 3.881881 2.170505 17 C 3.410593 2.152205 3.883970 1.091312 3.410548 18 C 3.413225 3.890943 2.149367 3.413524 1.088265 19 C 3.882623 3.402023 3.398258 2.154351 2.153040 20 C 7.489833 6.670948 6.538027 4.437862 4.246241 21 C 7.431883 6.275189 6.819519 3.871863 4.701574 22 C 6.225640 5.748893 5.121366 3.860600 2.864018 23 C 8.668865 7.271490 8.209893 4.807508 6.128029 24 C 6.227713 5.000499 6.014021 2.974533 4.452414 25 N 5.301149 4.596434 4.575644 2.666775 2.635000 26 N 6.159975 4.945450 5.795568 2.607478 3.984212 27 N 8.637307 7.921805 7.506091 5.724357 5.150547 28 O 6.196920 6.128011 4.782258 4.605361 2.595270 6 7 8 9 10 6 H 0.000000 7 H 1.769582 0.000000 8 H 1.769209 1.763937 0.000000 9 H 3.634966 3.960076 2.556214 0.000000 10 H 2.919368 4.026467 2.653550 1.788527 0.000000 11 H 4.303097 5.086249 3.878587 1.781999 1.768675 12 H 4.980263 3.962809 5.022245 5.551446 6.185291 13 H 3.878121 2.523863 3.941827 5.236799 5.711321 14 C 7.761999 8.468792 7.828775 5.893887 5.876803 15 C 6.738404 7.657223 6.994935 5.276465 4.894322 16 C 7.657979 8.077701 7.526759 5.555441 5.933829 17 C 5.394934 6.265740 5.667207 4.151302 3.764795 18 C 6.515832 6.778500 6.311656 4.490444 5.042412 19 C 5.256038 5.737093 5.247955 3.652001 3.855504 20 C 3.311935 2.751446 3.308302 3.654287 4.138375 21 C 2.168503 2.136734 2.166947 2.712292 2.889231 22 C 4.394906 4.149898 4.344239 3.801030 4.390041 23 C 1.098104 1.094536 1.098266 3.069578 2.941763 24 C 3.305349 4.030659 2.792856 1.101490 1.093177 25 N 4.137834 4.383409 4.056150 2.916901 3.311551 26 N 2.847714 3.421405 2.849387 2.155535 2.088881 27 N 4.012659 2.951068 4.055866 4.856613 5.401084 28 O 5.561744 5.189689 5.523167 4.883078 5.559627 11 12 13 14 15 11 H 0.000000 12 H 6.133062 0.000000 13 H 6.144049 1.750371 0.000000 14 C 4.348220 7.588386 8.477407 0.000000 15 C 3.607666 7.288958 7.947764 1.395408 0.000000 16 C 4.311609 6.773461 7.810558 1.396651 2.412893 17 C 2.630625 6.093177 6.617110 2.420920 1.394009 18 C 3.528008 5.474665 6.459373 2.424829 2.797892 19 C 2.565443 5.056419 5.751714 2.790405 2.413494 20 C 4.204277 2.048395 2.117803 6.404157 5.876075 21 C 3.356390 3.358656 2.886491 6.347856 5.605414 22 C 3.858984 2.549183 3.387755 5.157393 4.838239 23 C 4.066561 4.275468 3.176575 7.604860 6.735209 24 C 1.090036 5.528855 5.296373 5.233205 4.433695 25 N 2.524679 3.894095 4.392140 4.208945 3.716169 26 N 2.085103 4.291355 4.205364 5.092839 4.287630 27 N 5.572009 1.014306 1.009579 7.568419 7.117651 28 O 4.826504 2.546601 3.912721 5.202085 5.157139 16 17 18 19 20 16 C 0.000000 17 C 2.790984 0.000000 18 C 1.392715 2.431856 0.000000 19 C 2.409467 1.399780 1.401034 0.000000 20 C 5.789850 4.549462 4.444849 3.648346 0.000000 21 C 5.949113 4.217507 4.670527 3.601710 1.361308 22 C 4.424050 3.648737 3.086113 2.522595 1.469056 23 C 7.312647 5.357189 6.072117 4.943780 2.594571 24 C 5.089773 3.252788 4.098559 3.017379 3.519630 25 N 3.700376 2.447403 2.428846 1.418642 2.275023 26 N 4.846000 2.914793 3.692521 2.469504 2.284866 27 N 6.858549 5.827696 5.516294 4.884614 1.383503 28 O 4.284554 4.188010 3.058177 2.986017 2.439944 21 22 23 24 25 21 C 0.000000 22 C 2.302210 0.000000 23 C 1.498546 3.777141 0.000000 24 C 2.476519 3.546398 3.005642 0.000000 25 N 2.255339 1.414489 3.675931 2.422925 0.000000 26 N 1.417008 2.337877 2.514710 1.465351 1.426220 27 N 2.522181 2.441157 3.286374 4.844227 3.575210 28 O 3.495849 1.227433 4.939869 4.667839 2.359590 26 27 28 26 N 0.000000 27 N 3.650286 0.000000 28 O 3.518685 2.903626 0.000000 Framework group C1[X(C11H13N3O)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -5.145184 -0.092311 -0.279536 2 1 0 -3.742424 -1.754774 -1.501212 3 1 0 -4.048528 1.655108 1.120836 4 1 0 -1.253821 -1.650034 -1.331504 5 1 0 -1.561128 1.722218 1.316927 6 1 0 3.335714 -2.312105 -0.921937 7 1 0 4.348281 -1.095424 -0.130851 8 1 0 3.396998 -2.216553 0.843626 9 1 0 1.086287 -2.014349 1.917851 10 1 0 0.919125 -3.105786 0.510850 11 1 0 -0.474567 -2.173036 1.072821 12 1 0 3.034709 2.632788 -0.411596 13 1 0 4.289209 1.412120 -0.411238 14 6 0 -4.056682 -0.059637 -0.195647 15 6 0 -3.271968 -0.992087 -0.875297 16 6 0 -3.441242 0.918066 0.589188 17 6 0 -1.881855 -0.947376 -0.781224 18 6 0 -2.054992 0.960955 0.716179 19 6 0 -1.276098 0.025830 0.022089 20 6 0 2.297419 0.738615 -0.157760 21 6 0 2.265429 -0.620528 -0.087993 22 6 0 0.927994 1.252101 -0.019434 23 6 0 3.386475 -1.614877 -0.075103 24 6 0 0.606489 -2.148167 0.935422 25 7 0 0.136581 0.089961 0.135087 26 7 0 0.928653 -1.085775 -0.021023 27 7 0 3.312373 1.659279 -0.348354 28 8 0 0.520783 2.408816 -0.072192 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2231903 0.4155133 0.3323936 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 978.0742332782 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -666.444026023 A.U. after 17 cycles Convg = 0.3125D-08 -V/T = 2.0098 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.010485439 RMS 0.002035475 Step number 6 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.25D+00 RLast= 5.65D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00567 0.01327 0.01784 0.01852 0.01909 Eigenvalues --- 0.01920 0.01967 0.02007 0.02013 0.02021 Eigenvalues --- 0.02033 0.02125 0.02260 0.02461 0.02999 Eigenvalues --- 0.03048 0.03084 0.03163 0.03174 0.03195 Eigenvalues --- 0.03830 0.07326 0.07498 0.07593 0.08100 Eigenvalues --- 0.15957 0.15982 0.15994 0.15997 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16007 Eigenvalues --- 0.16021 0.16112 0.16244 0.18437 0.21999 Eigenvalues --- 0.22016 0.22416 0.23521 0.24389 0.24886 Eigenvalues --- 0.24900 0.24993 0.25447 0.28828 0.34482 Eigenvalues --- 0.34544 0.34581 0.34658 0.34806 0.34985 Eigenvalues --- 0.37373 0.39855 0.40184 0.42441 0.43174 Eigenvalues --- 0.43843 0.43870 0.43898 0.44032 0.44117 Eigenvalues --- 0.44392 0.44846 0.45513 0.52851 0.54032 Eigenvalues --- 0.54144 0.58786 0.61248 0.62069 0.68413 Eigenvalues --- 0.71723 0.74669 0.961051000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 0.141 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.09141577 RMS(Int)= 0.00327630 Iteration 2 RMS(Cart)= 0.00627233 RMS(Int)= 0.00093122 Iteration 3 RMS(Cart)= 0.00003226 RMS(Int)= 0.00093094 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00093094 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06400 -0.00393 0.00000 -0.00529 -0.00529 2.05871 R2 2.06559 -0.00413 0.00000 -0.00570 -0.00570 2.05989 R3 2.06549 -0.00420 0.00000 -0.00584 -0.00584 2.05965 R4 2.06228 -0.00440 0.00000 -0.00620 -0.00620 2.05608 R5 2.05652 -0.00369 0.00000 -0.00448 -0.00448 2.05205 R6 2.07512 -0.00012 0.00000 -0.00035 -0.00035 2.07477 R7 2.06837 -0.00020 0.00000 -0.00051 -0.00051 2.06786 R8 2.07542 -0.00036 0.00000 -0.00060 -0.00060 2.07482 R9 2.08151 -0.00084 0.00000 -0.00208 -0.00208 2.07944 R10 2.06581 0.00019 0.00000 -0.00091 -0.00091 2.06489 R11 2.05987 -0.00010 0.00000 0.00151 0.00151 2.06138 R12 1.91676 -0.00579 0.00000 -0.00473 -0.00473 1.91204 R13 1.90783 -0.00519 0.00000 -0.00470 -0.00470 1.90313 R14 2.63694 0.00010 0.00000 0.00009 0.00009 2.63703 R15 2.63929 0.00008 0.00000 0.00073 0.00073 2.64001 R16 2.63430 0.00049 0.00000 0.00101 0.00101 2.63531 R17 2.63185 0.00064 0.00000 0.00088 0.00088 2.63273 R18 2.64520 0.00188 0.00000 0.00166 0.00166 2.64687 R19 2.64757 0.00064 0.00000 0.00079 0.00079 2.64836 R20 2.68084 -0.00345 0.00000 -0.00380 -0.00380 2.67704 R21 2.57250 -0.00372 0.00000 -0.00881 -0.00955 2.56295 R22 2.77611 -0.00442 0.00000 0.01054 0.00891 2.78503 R23 2.61444 -0.01013 0.00000 -0.01104 -0.01104 2.60340 R24 2.83184 -0.00233 0.00000 -0.00284 -0.00284 2.82900 R25 2.67776 -0.00070 0.00000 0.02384 0.02496 2.70272 R26 2.67300 -0.01049 0.00000 -0.01103 -0.01121 2.66179 R27 2.31951 -0.00080 0.00000 -0.00637 -0.00637 2.31314 R28 2.76911 0.00269 0.00000 0.02196 0.02196 2.79107 R29 2.69517 -0.00463 0.00000 0.01992 0.02134 2.71651 A1 2.09791 0.00010 0.00000 0.00029 0.00029 2.09820 A2 2.09816 0.00004 0.00000 -0.00013 -0.00013 2.09803 A3 2.08711 -0.00014 0.00000 -0.00015 -0.00016 2.08695 A4 2.09800 -0.00019 0.00000 -0.00102 -0.00102 2.09698 A5 2.08314 0.00012 0.00000 0.00098 0.00098 2.08412 A6 2.10190 0.00007 0.00000 0.00008 0.00008 2.10198 A7 2.09503 -0.00014 0.00000 -0.00047 -0.00047 2.09456 A8 2.08049 0.00010 0.00000 0.00137 0.00137 2.08186 A9 2.10762 0.00003 0.00000 -0.00090 -0.00090 2.10671 A10 2.11671 -0.00091 0.00000 0.00094 0.00092 2.11763 A11 2.08057 0.00013 0.00000 -0.00246 -0.00247 2.07810 A12 2.08584 0.00078 0.00000 0.00159 0.00160 2.08744 A13 2.12184 -0.00124 0.00000 -0.00577 -0.00578 2.11606 A14 2.08069 0.00022 0.00000 0.00326 0.00326 2.08395 A15 2.08017 0.00102 0.00000 0.00265 0.00266 2.08283 A16 2.10340 -0.00176 0.00000 -0.00321 -0.00324 2.10016 A17 2.10374 0.00159 0.00000 -0.00022 -0.00027 2.10347 A18 2.07598 0.00017 0.00000 0.00361 0.00356 2.07954 A19 1.89890 -0.00106 0.00000 0.00007 -0.00053 1.89837 A20 2.33049 -0.00136 0.00000 0.00204 0.00224 2.33273 A21 2.05356 0.00241 0.00000 -0.00250 -0.00227 2.05129 A22 2.27228 -0.00060 0.00000 -0.00489 -0.00588 2.26639 A23 1.93093 -0.00225 0.00000 0.00285 0.00482 1.93575 A24 2.07998 0.00285 0.00000 0.00203 0.00104 2.08102 A25 1.81797 0.00341 0.00000 0.00581 0.00568 1.82365 A26 2.25830 -0.00390 0.00000 -0.01280 -0.01278 2.24552 A27 2.20599 0.00052 0.00000 0.00752 0.00756 2.21356 A28 1.87830 0.00013 0.00000 0.00059 0.00059 1.87889 A29 1.87309 0.00039 0.00000 0.00058 0.00057 1.87366 A30 1.96069 -0.00093 0.00000 -0.00507 -0.00507 1.95562 A31 1.86940 0.00003 0.00000 0.00083 0.00082 1.87022 A32 1.91987 0.00053 0.00000 0.00405 0.00405 1.92392 A33 1.95830 -0.00011 0.00000 -0.00075 -0.00075 1.95755 A34 1.90525 0.00066 0.00000 0.00688 0.00686 1.91211 A35 1.89901 0.00005 0.00000 0.00621 0.00622 1.90522 A36 1.98047 -0.00202 0.00000 -0.00815 -0.00815 1.97232 A37 1.88873 -0.00050 0.00000 -0.00202 -0.00202 1.88671 A38 1.89518 0.00024 0.00000 -0.00469 -0.00470 1.89048 A39 1.89321 0.00161 0.00000 0.00189 0.00189 1.89510 A40 2.19641 -0.00108 0.00000 -0.00518 -0.00791 2.18850 A41 2.10255 0.00196 0.00000 -0.02216 -0.02457 2.07798 A42 1.93330 -0.00110 0.00000 -0.00017 0.00110 1.93439 A43 2.06723 -0.00269 0.00000 -0.05782 -0.06266 2.00457 A44 1.83219 0.00119 0.00000 -0.00891 -0.01192 1.82027 A45 1.98683 0.00072 0.00000 -0.06193 -0.06684 1.91999 A46 2.08973 -0.00009 0.00000 -0.00026 -0.00028 2.08945 A47 2.03360 0.00104 0.00000 0.00442 0.00440 2.03800 A48 2.15974 -0.00095 0.00000 -0.00433 -0.00435 2.15539 D1 0.00847 -0.00000 0.00000 -0.00145 -0.00145 0.00702 D2 3.13149 0.00005 0.00000 0.00144 0.00144 3.13293 D3 -3.12973 0.00003 0.00000 -0.00497 -0.00497 -3.13470 D4 -0.00671 0.00007 0.00000 -0.00208 -0.00209 -0.00879 D5 -0.00181 0.00003 0.00000 -0.00004 -0.00004 -0.00185 D6 3.12890 0.00003 0.00000 -0.00013 -0.00013 3.12877 D7 3.13639 0.00001 0.00000 0.00348 0.00348 3.13987 D8 -0.01608 0.00001 0.00000 0.00340 0.00339 -0.01269 D9 0.01538 0.00007 0.00000 -0.00662 -0.00663 0.00875 D10 -3.13877 0.00006 0.00000 0.00002 0.00002 -3.13874 D11 -3.10780 0.00003 0.00000 -0.00947 -0.00947 -3.11727 D12 0.02124 0.00002 0.00000 -0.00282 -0.00282 0.01842 D13 -0.02052 0.00012 0.00000 0.00526 0.00525 -0.01527 D14 -3.12862 -0.00015 0.00000 0.00021 0.00022 -3.12840 D15 3.13187 0.00012 0.00000 0.00535 0.00535 3.13721 D16 0.02377 -0.00015 0.00000 0.00031 0.00032 0.02408 D17 3.11593 -0.00018 0.00000 0.01310 0.01308 3.12900 D18 -0.01386 -0.00014 0.00000 -0.00507 -0.00505 -0.01891 D19 -0.01338 -0.00017 0.00000 0.00657 0.00655 -0.00682 D20 3.14002 -0.00012 0.00000 -0.01160 -0.01157 3.12845 D21 -3.11785 0.00000 0.00000 -0.01006 -0.01007 -3.12792 D22 0.01212 -0.00003 0.00000 0.00779 0.00779 0.01991 D23 -0.00895 0.00023 0.00000 -0.00531 -0.00531 -0.01425 D24 3.12102 0.00020 0.00000 0.01254 0.01255 3.13357 D25 2.27708 0.00005 0.00000 0.01527 0.01592 2.29300 D26 -0.49507 0.00098 0.00000 0.11202 0.11140 -0.38367 D27 -0.85289 0.00010 0.00000 -0.00257 -0.00195 -0.85484 D28 2.65814 0.00103 0.00000 0.09419 0.09353 2.75168 D29 -3.05634 -0.00137 0.00000 -0.02997 -0.02981 -3.08615 D30 0.08609 -0.00141 0.00000 -0.02337 -0.02314 0.06295 D31 0.10990 -0.00099 0.00000 -0.00915 -0.00899 0.10091 D32 -3.03086 -0.00103 0.00000 -0.00256 -0.00232 -3.03318 D33 0.00274 0.00062 0.00000 0.02920 0.02936 0.03210 D34 -3.09435 -0.00003 0.00000 0.01597 0.01614 -3.07821 D35 3.12415 0.00026 0.00000 0.01222 0.01245 3.13660 D36 0.02707 -0.00039 0.00000 -0.00100 -0.00078 0.02629 D37 3.07985 0.00026 0.00000 0.00393 0.00394 3.08379 D38 -0.07808 -0.00004 0.00000 -0.00796 -0.00795 -0.08602 D39 -0.03539 0.00070 0.00000 0.02615 0.02614 -0.00925 D40 3.08987 0.00040 0.00000 0.01426 0.01425 3.10412 D41 -2.08937 -0.00021 0.00000 -0.01350 -0.01346 -2.10283 D42 0.00250 -0.00029 0.00000 -0.01332 -0.01328 -0.01079 D43 2.08159 0.00003 0.00000 -0.01004 -0.01001 2.07158 D44 1.05133 -0.00018 0.00000 -0.02057 -0.02060 1.03073 D45 -3.13999 -0.00026 0.00000 -0.02038 -0.02042 3.12277 D46 -1.06090 0.00006 0.00000 -0.01711 -0.01715 -1.07804 D47 -2.37838 0.00145 0.00000 0.14604 0.14615 -2.23223 D48 -0.13796 0.00145 0.00000 0.00843 0.00836 -0.12960 D49 0.76395 0.00142 0.00000 0.15181 0.15202 0.91596 D50 3.00436 0.00143 0.00000 0.01420 0.01423 3.01859 D51 -2.89237 0.00052 0.00000 0.06794 0.06824 -2.82413 D52 -0.09011 0.00023 0.00000 -0.02484 -0.02513 -0.11524 D53 0.20650 0.00099 0.00000 0.07995 0.08045 0.28694 D54 3.00875 0.00069 0.00000 -0.01283 -0.01292 2.99583 D55 0.73487 0.00103 0.00000 0.04604 0.04847 0.78334 D56 -1.43109 0.00103 0.00000 0.17005 0.16764 -1.26345 D57 -1.38697 0.00136 0.00000 0.04601 0.04843 -1.33854 D58 2.73026 0.00135 0.00000 0.17003 0.16760 2.89786 D59 2.84736 0.00092 0.00000 0.04996 0.05238 2.89974 D60 0.68140 0.00092 0.00000 0.17397 0.17155 0.85295 D61 2.96342 -0.00190 0.00000 -0.07279 -0.07250 2.89091 D62 -1.03185 -0.00393 0.00000 -0.20226 -0.20204 -1.23390 D63 0.14022 -0.00099 0.00000 0.01079 0.01089 0.15111 D64 2.42814 -0.00302 0.00000 -0.11869 -0.11865 2.30949 Item Value Threshold Converged? Maximum Force 0.010485 0.000450 NO RMS Force 0.002035 0.000300 NO Maximum Displacement 0.375251 0.001800 NO RMS Displacement 0.092904 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.491222 0.000000 3 H 2.490291 4.306582 0.000000 4 H 4.317527 2.495697 4.969011 0.000000 5 H 4.315775 4.973023 2.489606 4.295403 0.000000 6 H 8.717054 7.005905 8.611793 4.537180 6.758219 7 H 9.521594 8.154603 8.956734 5.666931 6.775062 8 H 8.893494 7.471709 8.483792 5.070046 6.463571 9 H 6.909904 5.969205 6.337535 4.021200 4.534124 10 H 6.949044 5.406361 6.990060 3.316643 5.519691 11 H 5.394262 4.269648 5.330892 2.625654 4.114508 12 H 8.607616 8.138125 7.294527 6.126834 4.980684 13 H 9.524830 8.656805 8.476006 6.355759 6.126098 14 C 1.089421 2.159495 2.159333 3.414807 3.415071 15 C 2.159715 1.090048 3.402368 2.169453 3.883010 16 C 2.161038 3.403661 1.089920 3.879167 2.165500 17 C 3.408672 2.150801 3.881317 1.088029 3.409275 18 C 3.410858 3.887276 2.148082 3.409065 1.085896 19 C 3.882838 3.401623 3.397985 2.150909 2.153474 20 C 7.477499 6.645067 6.544546 4.408646 4.272434 21 C 7.412865 6.223123 6.837804 3.805028 4.749740 22 C 6.218704 5.743705 5.114320 3.856295 2.860910 23 C 8.644923 7.194478 8.242170 4.712634 6.196044 24 C 6.292298 5.065990 6.055345 3.005340 4.462232 25 N 5.299398 4.593805 4.575541 2.662411 2.640751 26 N 6.134951 4.887411 5.806010 2.525097 4.024520 27 N 8.614965 7.892364 7.498204 5.697430 5.159675 28 O 6.209484 6.155963 4.771147 4.633341 2.560156 6 7 8 9 10 6 H 0.000000 7 H 1.769601 0.000000 8 H 1.769176 1.764002 0.000000 9 H 3.783959 3.999127 2.688536 0.000000 10 H 2.956697 3.941382 2.495434 1.791586 0.000000 11 H 4.326600 5.085255 3.871275 1.785708 1.767636 12 H 4.971410 3.947400 4.999577 5.335818 6.094148 13 H 3.872377 2.505060 3.910292 5.085300 5.601804 14 C 7.698942 8.449445 7.851704 5.911547 6.001408 15 C 6.647976 7.605867 6.971135 5.304293 5.031824 16 C 7.630984 8.094349 7.591747 5.538666 6.026652 17 C 5.311330 6.213330 5.631595 4.151218 3.881735 18 C 6.509387 6.809152 6.385240 4.437474 5.105027 19 C 5.223742 5.731256 5.270161 3.601054 3.925157 20 C 3.303590 2.744679 3.296172 3.498754 4.062587 21 C 2.163467 2.138131 2.164847 2.671727 2.829155 22 C 4.382456 4.151006 4.349534 3.612466 4.344133 23 C 1.097919 1.094266 1.097949 3.152459 2.873757 24 C 3.369500 4.024152 2.790232 1.100392 1.092694 25 N 4.137375 4.394624 4.074557 2.788754 3.311559 26 N 2.843774 3.435038 2.863771 2.159321 2.095188 27 N 4.005674 2.938562 4.034176 4.678684 5.306213 28 O 5.539459 5.177982 5.522684 4.667907 5.517801 11 12 13 14 15 11 H 0.000000 12 H 6.099741 0.000000 13 H 6.107750 1.745916 0.000000 14 C 4.454902 7.575439 8.452173 0.000000 15 C 3.706564 7.279394 7.912033 1.395454 0.000000 16 C 4.410492 6.757586 7.799634 1.397035 2.413156 17 C 2.713699 6.084092 6.582152 2.421483 1.394545 18 C 3.609727 5.457057 6.454544 2.424945 2.797235 19 C 2.640506 5.039572 5.730862 2.793418 2.415844 20 C 4.185218 2.043850 2.107968 6.395238 5.857657 21 C 3.353029 3.349573 2.874230 6.333529 5.569486 22 C 3.847001 2.546758 3.382793 5.152470 4.833731 23 C 4.071687 4.259803 3.157140 7.587067 6.684591 24 C 1.090835 5.438248 5.217761 5.294693 4.495831 25 N 2.534167 3.887716 4.386229 4.209990 3.716022 26 N 2.097176 4.296817 4.207963 5.072481 4.244882 27 N 5.540888 1.011806 1.007092 7.549604 7.093463 28 O 4.820003 2.530568 3.894439 5.215000 5.179776 16 17 18 19 20 16 C 0.000000 17 C 2.791411 0.000000 18 C 1.393180 2.430729 0.000000 19 C 2.412107 1.400661 1.401454 0.000000 20 C 5.792181 4.529327 4.451664 3.639907 0.000000 21 C 5.958403 4.177753 4.690244 3.594904 1.356253 22 C 4.418107 3.643035 3.077201 2.510421 1.473774 23 C 7.330066 5.303746 6.103300 4.939075 2.585123 24 C 5.135946 3.298255 4.124926 3.040569 3.451599 25 N 3.702198 2.446226 2.430012 1.416631 2.279186 26 N 4.849204 2.865343 3.707830 2.459990 2.295550 27 N 6.847682 5.803857 5.508732 4.866700 1.377660 28 O 4.281643 4.208279 3.042130 2.983445 2.433959 21 22 23 24 25 21 C 0.000000 22 C 2.301665 0.000000 23 C 1.497043 3.775356 0.000000 24 C 2.450028 3.477301 3.018312 0.000000 25 N 2.264323 1.408557 3.686549 2.387619 0.000000 26 N 1.430216 2.343222 2.525459 1.476973 1.437514 27 N 2.513371 2.438621 3.271991 4.763286 3.570773 28 O 3.488135 1.224060 4.928757 4.595721 2.355695 26 27 28 26 N 0.000000 27 N 3.655924 0.000000 28 O 3.522926 2.887592 0.000000 Framework group C1[X(C11H13N3O)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -5.138329 -0.129582 -0.355367 2 1 0 -3.701647 -1.842031 -1.455207 3 1 0 -4.085028 1.684994 0.986056 4 1 0 -1.219699 -1.720772 -1.223405 5 1 0 -1.610348 1.773964 1.243313 6 1 0 3.277661 -2.293466 -1.045115 7 1 0 4.334376 -1.091055 -0.290762 8 1 0 3.437286 -2.228624 0.715652 9 1 0 1.143250 -1.741253 2.030223 10 1 0 1.074064 -3.027132 0.784627 11 1 0 -0.398756 -2.158096 1.231969 12 1 0 3.015497 2.628080 -0.393529 13 1 0 4.261123 1.406828 -0.465519 14 6 0 -4.055106 -0.087150 -0.247367 15 6 0 -3.250026 -1.048202 -0.860162 16 6 0 -3.463087 0.929760 0.505705 17 6 0 -1.862377 -0.992275 -0.733442 18 6 0 -2.079953 0.985191 0.663244 19 6 0 -1.278022 0.024040 0.033033 20 6 0 2.286859 0.732367 -0.164006 21 6 0 2.254563 -0.622989 -0.126764 22 6 0 0.915747 1.244296 0.009173 23 6 0 3.377035 -1.611492 -0.190444 24 6 0 0.676969 -2.054127 1.083887 25 7 0 0.128574 0.089979 0.187896 26 7 0 0.910187 -1.098761 -0.018082 27 7 0 3.289863 1.654522 -0.367869 28 8 0 0.521822 2.402682 -0.026711 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2259824 0.4160286 0.3338300 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 978.9549498332 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -666.446310284 A.U. after 13 cycles Convg = 0.8588D-08 -V/T = 2.0097 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007713044 RMS 0.001497623 Step number 7 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.05D+00 RLast= 5.00D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00755 0.01330 0.01850 0.01907 0.01919 Eigenvalues --- 0.01944 0.01972 0.02007 0.02012 0.02021 Eigenvalues --- 0.02033 0.02124 0.02257 0.02636 0.02997 Eigenvalues --- 0.03041 0.03065 0.03170 0.03176 0.03260 Eigenvalues --- 0.04049 0.07359 0.07549 0.07568 0.08115 Eigenvalues --- 0.15636 0.15930 0.15978 0.15996 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16008 0.16032 0.16246 0.17288 0.21580 Eigenvalues --- 0.22001 0.22046 0.23224 0.23750 0.24439 Eigenvalues --- 0.24874 0.24943 0.25032 0.28109 0.34462 Eigenvalues --- 0.34543 0.34577 0.34655 0.34807 0.34978 Eigenvalues --- 0.37248 0.39749 0.40158 0.41642 0.42856 Eigenvalues --- 0.43372 0.43847 0.43872 0.43910 0.44033 Eigenvalues --- 0.44176 0.44430 0.44853 0.50678 0.53425 Eigenvalues --- 0.54230 0.58988 0.61245 0.61851 0.64348 Eigenvalues --- 0.69149 0.71857 0.961331000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 0.471 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.06935315 RMS(Int)= 0.00126403 Iteration 2 RMS(Cart)= 0.00223964 RMS(Int)= 0.00008051 Iteration 3 RMS(Cart)= 0.00000163 RMS(Int)= 0.00008050 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008050 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05871 -0.00202 0.00000 -0.00785 -0.00785 2.05086 R2 2.05989 -0.00214 0.00000 -0.00842 -0.00842 2.05147 R3 2.05965 -0.00218 0.00000 -0.00858 -0.00858 2.05107 R4 2.05608 -0.00249 0.00000 -0.00904 -0.00904 2.04704 R5 2.05205 -0.00211 0.00000 -0.00763 -0.00763 2.04441 R6 2.07477 -0.00006 0.00000 -0.00017 -0.00017 2.07459 R7 2.06786 0.00001 0.00000 -0.00045 -0.00045 2.06742 R8 2.07482 -0.00007 0.00000 -0.00022 -0.00022 2.07460 R9 2.07944 -0.00077 0.00000 -0.00303 -0.00303 2.07641 R10 2.06489 0.00040 0.00000 0.00124 0.00124 2.06613 R11 2.06138 -0.00000 0.00000 0.00118 0.00118 2.06256 R12 1.91204 -0.00339 0.00000 -0.00893 -0.00893 1.90310 R13 1.90313 -0.00269 0.00000 -0.00749 -0.00749 1.89564 R14 2.63703 -0.00004 0.00000 0.00020 0.00020 2.63723 R15 2.64001 -0.00030 0.00000 -0.00016 -0.00016 2.63985 R16 2.63531 0.00003 0.00000 0.00045 0.00045 2.63576 R17 2.63273 0.00020 0.00000 0.00090 0.00090 2.63363 R18 2.64687 0.00118 0.00000 0.00365 0.00366 2.65052 R19 2.64836 0.00056 0.00000 0.00193 0.00193 2.65030 R20 2.67704 -0.00058 0.00000 -0.00488 -0.00488 2.67217 R21 2.56295 -0.00144 0.00000 -0.00096 -0.00097 2.56198 R22 2.78503 -0.00529 0.00000 -0.00873 -0.00862 2.77641 R23 2.60340 -0.00682 0.00000 -0.01688 -0.01688 2.58652 R24 2.82900 -0.00152 0.00000 -0.00560 -0.00560 2.82341 R25 2.70272 -0.00189 0.00000 0.00230 0.00219 2.70490 R26 2.66179 -0.00771 0.00000 -0.02008 -0.02000 2.64179 R27 2.31314 0.00245 0.00000 0.00322 0.00322 2.31636 R28 2.79107 0.00044 0.00000 0.00629 0.00629 2.79736 R29 2.71651 -0.00600 0.00000 -0.00860 -0.00866 2.70784 A1 2.09820 0.00020 0.00000 0.00124 0.00124 2.09944 A2 2.09803 0.00018 0.00000 0.00108 0.00109 2.09912 A3 2.08695 -0.00037 0.00000 -0.00232 -0.00232 2.08463 A4 2.09698 -0.00012 0.00000 -0.00043 -0.00043 2.09655 A5 2.08412 -0.00022 0.00000 -0.00073 -0.00073 2.08339 A6 2.10198 0.00034 0.00000 0.00119 0.00119 2.10317 A7 2.09456 -0.00005 0.00000 0.00022 0.00022 2.09478 A8 2.08186 -0.00022 0.00000 -0.00080 -0.00080 2.08107 A9 2.10671 0.00028 0.00000 0.00058 0.00058 2.10729 A10 2.11763 -0.00085 0.00000 -0.00626 -0.00626 2.11137 A11 2.07810 0.00043 0.00000 0.00276 0.00276 2.08086 A12 2.08744 0.00042 0.00000 0.00347 0.00347 2.09091 A13 2.11606 -0.00063 0.00000 -0.00706 -0.00707 2.10900 A14 2.08395 0.00004 0.00000 0.00284 0.00284 2.08678 A15 2.08283 0.00060 0.00000 0.00435 0.00435 2.08718 A16 2.10016 -0.00126 0.00000 -0.00717 -0.00716 2.09299 A17 2.10347 0.00185 0.00000 0.00540 0.00540 2.10887 A18 2.07954 -0.00059 0.00000 0.00174 0.00173 2.08127 A19 1.89837 -0.00150 0.00000 -0.00354 -0.00377 1.89460 A20 2.33273 -0.00069 0.00000 -0.00680 -0.00673 2.32600 A21 2.05129 0.00218 0.00000 0.00989 0.00998 2.06127 A22 2.26639 0.00023 0.00000 -0.00241 -0.00223 2.26417 A23 1.93575 -0.00137 0.00000 -0.00615 -0.00658 1.92917 A24 2.08102 0.00113 0.00000 0.00849 0.00866 2.08968 A25 1.82365 0.00255 0.00000 0.01338 0.01326 1.83691 A26 2.24552 -0.00266 0.00000 -0.01712 -0.01706 2.22846 A27 2.21356 0.00012 0.00000 0.00385 0.00391 2.21747 A28 1.87889 0.00020 0.00000 -0.00036 -0.00037 1.87852 A29 1.87366 0.00008 0.00000 -0.00006 -0.00005 1.87361 A30 1.95562 -0.00068 0.00000 -0.00800 -0.00799 1.94763 A31 1.87022 -0.00006 0.00000 0.00056 0.00055 1.87077 A32 1.92392 0.00002 0.00000 0.00197 0.00195 1.92587 A33 1.95755 0.00047 0.00000 0.00596 0.00596 1.96351 A34 1.91211 0.00054 0.00000 0.00462 0.00463 1.91674 A35 1.90522 0.00048 0.00000 0.00324 0.00324 1.90846 A36 1.97232 -0.00207 0.00000 -0.01867 -0.01866 1.95366 A37 1.88671 -0.00017 0.00000 -0.00005 -0.00008 1.88663 A38 1.89048 0.00058 0.00000 0.00653 0.00652 1.89701 A39 1.89510 0.00070 0.00000 0.00500 0.00498 1.90008 A40 2.18850 -0.00153 0.00000 -0.00463 -0.00456 2.18394 A41 2.07798 0.00166 0.00000 0.00154 0.00158 2.07956 A42 1.93439 -0.00009 0.00000 -0.00550 -0.00584 1.92856 A43 2.00457 -0.00057 0.00000 0.00012 0.00013 2.00470 A44 1.82027 0.00070 0.00000 0.00975 0.00935 1.82961 A45 1.91999 0.00185 0.00000 0.01149 0.01166 1.93165 A46 2.08945 -0.00017 0.00000 -0.00201 -0.00203 2.08742 A47 2.03800 0.00065 0.00000 0.00801 0.00799 2.04599 A48 2.15539 -0.00049 0.00000 -0.00629 -0.00631 2.14908 D1 0.00702 0.00001 0.00000 -0.00010 -0.00010 0.00692 D2 3.13293 0.00004 0.00000 0.00223 0.00223 3.13515 D3 -3.13470 0.00009 0.00000 0.00110 0.00110 -3.13360 D4 -0.00879 0.00012 0.00000 0.00343 0.00343 -0.00537 D5 -0.00185 0.00004 0.00000 0.00041 0.00040 -0.00145 D6 3.12877 0.00005 0.00000 0.00155 0.00154 3.13032 D7 3.13987 -0.00004 0.00000 -0.00079 -0.00080 3.13907 D8 -0.01269 -0.00002 0.00000 0.00035 0.00034 -0.01235 D9 0.00875 0.00017 0.00000 0.00395 0.00394 0.01269 D10 -3.13874 0.00001 0.00000 -0.00065 -0.00065 -3.13939 D11 -3.11727 0.00014 0.00000 0.00164 0.00163 -3.11564 D12 0.01842 -0.00002 0.00000 -0.00296 -0.00296 0.01546 D13 -0.01527 0.00003 0.00000 0.00213 0.00211 -0.01316 D14 -3.12840 -0.00014 0.00000 -0.00325 -0.00325 -3.13165 D15 3.13721 0.00001 0.00000 0.00099 0.00097 3.13818 D16 0.02408 -0.00016 0.00000 -0.00439 -0.00440 0.01968 D17 3.12900 -0.00033 0.00000 -0.00571 -0.00572 3.12328 D18 -0.01891 -0.00019 0.00000 -0.01039 -0.01040 -0.02931 D19 -0.00682 -0.00017 0.00000 -0.00119 -0.00119 -0.00801 D20 3.12845 -0.00003 0.00000 -0.00587 -0.00587 3.12258 D21 -3.12792 0.00011 0.00000 -0.00027 -0.00028 -3.12820 D22 0.01991 -0.00004 0.00000 0.00434 0.00431 0.02422 D23 -0.01425 0.00026 0.00000 0.00485 0.00485 -0.00941 D24 3.13357 0.00011 0.00000 0.00945 0.00944 -3.14018 D25 2.29300 0.00051 0.00000 0.03446 0.03442 2.32742 D26 -0.38367 0.00037 0.00000 0.05869 0.05875 -0.32493 D27 -0.85484 0.00065 0.00000 0.02980 0.02974 -0.82509 D28 2.75168 0.00051 0.00000 0.05403 0.05406 2.80574 D29 -3.08615 -0.00140 0.00000 -0.05330 -0.05311 -3.13926 D30 0.06295 -0.00132 0.00000 -0.04052 -0.04038 0.02257 D31 0.10091 -0.00114 0.00000 -0.04069 -0.04062 0.06030 D32 -3.03318 -0.00106 0.00000 -0.02791 -0.02788 -3.06106 D33 0.03210 0.00016 0.00000 0.01043 0.01051 0.04261 D34 -3.07821 -0.00005 0.00000 0.00633 0.00638 -3.07183 D35 3.13660 -0.00012 0.00000 -0.00029 -0.00023 3.13636 D36 0.02629 -0.00033 0.00000 -0.00439 -0.00436 0.02193 D37 3.08379 0.00019 0.00000 0.00885 0.00886 3.09265 D38 -0.08602 -0.00009 0.00000 -0.00313 -0.00312 -0.08914 D39 -0.00925 0.00055 0.00000 0.02263 0.02261 0.01336 D40 3.10412 0.00027 0.00000 0.01065 0.01063 3.11475 D41 -2.10283 -0.00009 0.00000 -0.00838 -0.00836 -2.11119 D42 -0.01079 -0.00027 0.00000 -0.01276 -0.01274 -0.02353 D43 2.07158 -0.00004 0.00000 -0.00684 -0.00680 2.06477 D44 1.03073 -0.00018 0.00000 -0.02212 -0.02215 1.00858 D45 3.12277 -0.00037 0.00000 -0.02650 -0.02653 3.09624 D46 -1.07804 -0.00013 0.00000 -0.02058 -0.02060 -1.09864 D47 -2.23223 -0.00061 0.00000 0.03157 0.03158 -2.20066 D48 -0.12960 0.00185 0.00000 0.05258 0.05270 -0.07690 D49 0.91596 -0.00053 0.00000 0.04285 0.04290 0.95886 D50 3.01859 0.00192 0.00000 0.06387 0.06403 3.08262 D51 -2.82413 0.00034 0.00000 0.04413 0.04403 -2.78009 D52 -0.11524 0.00091 0.00000 0.02318 0.02316 -0.09207 D53 0.28694 0.00047 0.00000 0.04763 0.04763 0.33457 D54 2.99583 0.00105 0.00000 0.02668 0.02676 3.02259 D55 0.78334 0.00181 0.00000 0.09073 0.09063 0.87397 D56 -1.26345 -0.00003 0.00000 0.07004 0.07012 -1.19332 D57 -1.33854 0.00207 0.00000 0.09242 0.09235 -1.24619 D58 2.89786 0.00023 0.00000 0.07174 0.07184 2.96970 D59 2.89974 0.00157 0.00000 0.08618 0.08608 2.98582 D60 0.85295 -0.00027 0.00000 0.06550 0.06558 0.91852 D61 2.89091 -0.00202 0.00000 -0.06696 -0.06706 2.82385 D62 -1.23390 -0.00126 0.00000 -0.05460 -0.05451 -1.28841 D63 0.15111 -0.00169 0.00000 -0.04593 -0.04603 0.10508 D64 2.30949 -0.00093 0.00000 -0.03357 -0.03349 2.27600 Item Value Threshold Converged? Maximum Force 0.007713 0.000450 NO RMS Force 0.001498 0.000300 NO Maximum Displacement 0.259612 0.001800 NO RMS Displacement 0.069239 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.487758 0.000000 3 H 2.487074 4.298286 0.000000 4 H 4.307585 2.484762 4.958517 0.000000 5 H 4.305913 4.962693 2.478421 4.292411 0.000000 6 H 8.637837 6.904439 8.562589 4.449489 6.745930 7 H 9.492380 8.095473 8.960522 5.616085 6.811634 8 H 8.938799 7.462526 8.569814 5.042463 6.569089 9 H 6.933702 5.970017 6.367780 4.001687 4.560975 10 H 7.058552 5.495741 7.089032 3.370828 5.594123 11 H 5.488467 4.300812 5.459984 2.614120 4.244982 12 H 8.595697 8.144886 7.259847 6.151841 4.947062 13 H 9.490511 8.625774 8.440623 6.342373 6.106864 14 C 1.085269 2.155636 2.155633 3.408836 3.409203 15 C 2.157119 1.085592 3.397067 2.161932 3.877134 16 C 2.158179 3.398154 1.085378 3.873214 2.158334 17 C 3.406164 2.146895 3.875556 1.083246 3.405693 18 C 3.408074 3.880908 2.144277 3.404617 1.081856 19 C 3.885564 3.400901 3.396941 2.150418 2.152809 20 C 7.463736 6.635023 6.526078 4.414144 4.265475 21 C 7.402941 6.199983 6.839290 3.787944 4.770616 22 C 6.208880 5.742052 5.091270 3.868127 2.836683 23 C 8.626481 7.145291 8.253190 4.664898 6.234865 24 C 6.351580 5.094802 6.125108 3.009059 4.529966 25 N 5.299472 4.592972 4.571806 2.669906 2.643543 26 N 6.133831 4.878604 5.807374 2.518770 4.035776 27 N 8.590499 7.877375 7.464441 5.701026 5.136571 28 O 6.209471 6.177399 4.735918 4.667492 2.498338 6 7 8 9 10 6 H 0.000000 7 H 1.769098 0.000000 8 H 1.768977 1.764074 0.000000 9 H 3.882319 4.100220 2.839771 0.000000 10 H 2.960972 3.908033 2.450598 1.793732 0.000000 11 H 4.312434 5.107717 3.909083 1.786960 1.768622 12 H 4.958197 3.922355 4.972615 5.268879 6.035798 13 H 3.864117 2.473163 3.857086 5.043576 5.517918 14 C 7.628564 8.427671 7.900380 5.934731 6.107846 15 C 6.563152 7.565310 6.986709 5.312260 5.126269 16 C 7.579600 8.092864 7.665997 5.565837 6.126338 17 C 5.232413 6.174673 5.636956 4.143179 3.954184 18 C 6.471948 6.818077 6.463061 4.456885 5.186475 19 C 5.171098 5.717650 5.309080 3.594546 3.986691 20 C 3.296543 2.741090 3.294109 3.464605 4.021275 21 C 2.155145 2.136758 2.166322 2.690586 2.796089 22 C 4.352279 4.142984 4.359596 3.546616 4.317377 23 C 1.097828 1.094030 1.097832 3.253315 2.846049 24 C 3.395714 4.054030 2.839754 1.098789 1.093349 25 N 4.114362 4.400509 4.111022 2.751925 3.326516 26 N 2.834670 3.438465 2.883155 2.147996 2.103332 27 N 3.997106 2.919529 4.005952 4.630160 5.242363 28 O 5.505176 5.160807 5.530324 4.590414 5.497412 11 12 13 14 15 11 H 0.000000 12 H 6.114886 0.000000 13 H 6.097762 1.737374 0.000000 14 C 4.554918 7.567888 8.423483 0.000000 15 C 3.769032 7.282963 7.884484 1.395562 0.000000 16 C 4.534418 6.735539 7.769636 1.396950 2.411540 17 C 2.758799 6.091879 6.558492 2.422606 1.394785 18 C 3.733338 5.431294 6.426673 2.425688 2.795329 19 C 2.726197 5.028654 5.702787 2.800297 2.420163 20 C 4.202761 2.036884 2.092993 6.386260 5.850304 21 C 3.366442 3.339607 2.851257 6.328632 5.555536 22 C 3.872432 2.553185 3.371818 5.146259 4.832387 23 C 4.086633 4.239083 3.125567 7.574807 6.652954 24 C 1.091462 5.410405 5.180357 5.355780 4.538184 25 N 2.579689 3.885533 4.371187 4.214227 3.719275 26 N 2.104161 4.288137 4.186415 5.075192 4.241950 27 N 5.546823 1.007077 1.003128 7.530253 7.079262 28 O 4.857484 2.526397 3.876150 5.217825 5.196585 16 17 18 19 20 16 C 0.000000 17 C 2.790195 0.000000 18 C 1.393659 2.428281 0.000000 19 C 2.416465 1.402596 1.402477 0.000000 20 C 5.779767 4.524575 4.439196 3.628125 0.000000 21 C 5.960658 4.162823 4.696392 3.588410 1.355739 22 C 4.402704 3.643641 3.055777 2.495782 1.469214 23 C 7.336279 5.270911 6.117731 4.930458 2.580609 24 C 5.204230 3.326060 4.187949 3.079397 3.438286 25 N 3.703795 2.449421 2.429897 1.414050 2.278861 26 N 4.853554 2.858942 3.712117 2.454948 2.290889 27 N 6.821955 5.793854 5.482859 4.846376 1.368726 28 O 4.261816 4.227718 3.008868 2.976763 2.421312 21 22 23 24 25 21 C 0.000000 22 C 2.294374 0.000000 23 C 1.494082 3.765568 0.000000 24 C 2.453917 3.458677 3.048806 0.000000 25 N 2.269802 1.397973 3.692827 2.396333 0.000000 26 N 1.431373 2.326062 2.530258 1.480300 1.432930 27 N 2.501058 2.434435 3.253050 4.735460 3.562586 28 O 3.478846 1.225763 4.914304 4.579998 2.349853 26 27 28 26 N 0.000000 27 N 3.642883 0.000000 28 O 3.510946 2.873117 0.000000 Framework group C1[X(C11H13N3O)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -5.132854 -0.145680 -0.401237 2 1 0 -3.683766 -1.910381 -1.388614 3 1 0 -4.094640 1.730051 0.859431 4 1 0 -1.216063 -1.785319 -1.126233 5 1 0 -1.635263 1.830058 1.149314 6 1 0 3.207502 -2.264297 -1.151004 7 1 0 4.314504 -1.066886 -0.465103 8 1 0 3.504205 -2.223172 0.592428 9 1 0 1.160944 -1.648263 2.090062 10 1 0 1.196156 -2.988040 0.897907 11 1 0 -0.340289 -2.209770 1.299975 12 1 0 3.002808 2.628549 -0.375198 13 1 0 4.229676 1.404597 -0.498488 14 6 0 -4.055448 -0.099953 -0.279121 15 6 0 -3.241983 -1.091357 -0.829562 16 6 0 -3.471105 0.952670 0.429397 17 6 0 -1.856269 -1.032913 -0.681887 18 6 0 -2.089733 1.013939 0.603587 19 6 0 -1.276074 0.019830 0.040873 20 6 0 2.274437 0.738446 -0.160993 21 6 0 2.250570 -0.616969 -0.143412 22 6 0 0.905170 1.232714 0.037492 23 6 0 3.370568 -1.593829 -0.297125 24 6 0 0.727574 -2.034851 1.157283 25 7 0 0.124470 0.088061 0.223516 26 7 0 0.911970 -1.093326 0.029978 27 7 0 3.266425 1.656587 -0.376374 28 8 0 0.517597 2.395368 0.014716 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2231881 0.4171061 0.3342667 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 979.7527748150 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -666.447635940 A.U. after 13 cycles Convg = 0.4892D-08 -V/T = 2.0096 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005850465 RMS 0.000772194 Step number 8 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.10D+00 RLast= 2.94D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00656 0.01331 0.01851 0.01906 0.01918 Eigenvalues --- 0.01952 0.01974 0.02007 0.02012 0.02021 Eigenvalues --- 0.02033 0.02114 0.02245 0.02554 0.02997 Eigenvalues --- 0.03067 0.03101 0.03159 0.03178 0.03201 Eigenvalues --- 0.03895 0.07362 0.07564 0.07664 0.08087 Eigenvalues --- 0.15770 0.15945 0.15982 0.15997 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16009 0.16205 0.16362 0.17523 0.21613 Eigenvalues --- 0.22002 0.22027 0.23376 0.23708 0.24496 Eigenvalues --- 0.24886 0.24915 0.25092 0.27965 0.34494 Eigenvalues --- 0.34546 0.34607 0.34659 0.34808 0.34976 Eigenvalues --- 0.37246 0.39774 0.40144 0.42291 0.43184 Eigenvalues --- 0.43845 0.43865 0.43891 0.44032 0.44052 Eigenvalues --- 0.44151 0.44463 0.44850 0.49485 0.53515 Eigenvalues --- 0.54226 0.59414 0.61242 0.62322 0.63335 Eigenvalues --- 0.69169 0.72946 0.963121000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 0.965 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.25984 -0.25984 Cosine: 0.965 > 0.500 Length: 1.037 GDIIS step was calculated using 2 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.04130043 RMS(Int)= 0.00065894 Iteration 2 RMS(Cart)= 0.00091473 RMS(Int)= 0.00003556 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00003555 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05086 0.00080 -0.00204 0.00217 0.00013 2.05099 R2 2.05147 0.00088 -0.00219 0.00239 0.00020 2.05167 R3 2.05107 0.00089 -0.00223 0.00241 0.00018 2.05125 R4 2.04704 0.00078 -0.00235 0.00209 -0.00026 2.04678 R5 2.04441 0.00051 -0.00198 0.00139 -0.00059 2.04382 R6 2.07459 -0.00000 -0.00004 -0.00007 -0.00011 2.07448 R7 2.06742 0.00016 -0.00012 0.00056 0.00045 2.06786 R8 2.07460 0.00022 -0.00006 0.00076 0.00070 2.07531 R9 2.07641 0.00036 -0.00079 0.00127 0.00048 2.07689 R10 2.06613 -0.00040 0.00032 -0.00168 -0.00135 2.06478 R11 2.06256 -0.00005 0.00031 -0.00004 0.00027 2.06283 R12 1.90310 0.00094 -0.00232 0.00194 -0.00038 1.90272 R13 1.89564 0.00110 -0.00195 0.00217 0.00022 1.89586 R14 2.63723 -0.00011 0.00005 -0.00028 -0.00022 2.63700 R15 2.63985 -0.00023 -0.00004 -0.00050 -0.00054 2.63931 R16 2.63576 -0.00028 0.00012 -0.00069 -0.00057 2.63519 R17 2.63363 -0.00022 0.00023 -0.00054 -0.00030 2.63333 R18 2.65052 -0.00051 0.00095 -0.00162 -0.00066 2.64986 R19 2.65030 0.00006 0.00050 0.00026 0.00076 2.65106 R20 2.67217 0.00138 -0.00127 0.00307 0.00180 2.67397 R21 2.56198 0.00074 -0.00025 0.00155 0.00132 2.56329 R22 2.77641 -0.00230 -0.00224 -0.00254 -0.00473 2.77168 R23 2.58652 0.00045 -0.00439 0.00053 -0.00385 2.58266 R24 2.82341 -0.00003 -0.00145 -0.00002 -0.00148 2.82193 R25 2.70490 -0.00276 0.00057 -0.00322 -0.00268 2.70222 R26 2.64179 -0.00058 -0.00520 -0.00140 -0.00659 2.63520 R27 2.31636 0.00258 0.00084 0.00269 0.00353 2.31989 R28 2.79736 -0.00274 0.00163 -0.00607 -0.00444 2.79292 R29 2.70784 -0.00585 -0.00225 -0.00775 -0.01004 2.69780 A1 2.09944 0.00009 0.00032 0.00040 0.00073 2.10016 A2 2.09912 0.00016 0.00028 0.00088 0.00116 2.10028 A3 2.08463 -0.00025 -0.00060 -0.00128 -0.00189 2.08274 A4 2.09655 0.00007 -0.00011 0.00076 0.00065 2.09720 A5 2.08339 -0.00029 -0.00019 -0.00190 -0.00209 2.08130 A6 2.10317 0.00022 0.00031 0.00114 0.00145 2.10461 A7 2.09478 0.00005 0.00006 0.00062 0.00068 2.09546 A8 2.08107 -0.00031 -0.00021 -0.00201 -0.00222 2.07885 A9 2.10729 0.00026 0.00015 0.00139 0.00154 2.10883 A10 2.11137 -0.00007 -0.00163 -0.00030 -0.00194 2.10943 A11 2.08086 0.00024 0.00072 0.00127 0.00198 2.08284 A12 2.09091 -0.00017 0.00090 -0.00104 -0.00015 2.09076 A13 2.10900 0.00037 -0.00184 0.00222 0.00038 2.10938 A14 2.08678 -0.00004 0.00074 -0.00052 0.00022 2.08700 A15 2.08718 -0.00033 0.00113 -0.00171 -0.00058 2.08660 A16 2.09299 0.00027 -0.00186 0.00154 -0.00033 2.09267 A17 2.10887 -0.00012 0.00140 -0.00121 0.00019 2.10906 A18 2.08127 -0.00016 0.00045 -0.00029 0.00016 2.08143 A19 1.89460 -0.00122 -0.00098 -0.00250 -0.00356 1.89104 A20 2.32600 0.00074 -0.00175 0.00270 0.00098 2.32698 A21 2.06127 0.00048 0.00259 -0.00016 0.00246 2.06373 A22 2.26417 0.00093 -0.00058 0.00387 0.00334 2.26751 A23 1.92917 0.00006 -0.00171 0.00172 -0.00017 1.92900 A24 2.08968 -0.00100 0.00225 -0.00573 -0.00342 2.08625 A25 1.83691 -0.00024 0.00344 -0.00021 0.00313 1.84004 A26 2.22846 -0.00002 -0.00443 -0.00130 -0.00571 2.22275 A27 2.21747 0.00025 0.00102 0.00115 0.00219 2.21966 A28 1.87852 0.00013 -0.00010 0.00047 0.00037 1.87889 A29 1.87361 -0.00009 -0.00001 -0.00023 -0.00024 1.87337 A30 1.94763 -0.00016 -0.00208 -0.00142 -0.00349 1.94414 A31 1.87077 -0.00009 0.00014 -0.00063 -0.00049 1.87028 A32 1.92587 -0.00024 0.00051 -0.00165 -0.00115 1.92472 A33 1.96351 0.00044 0.00155 0.00341 0.00496 1.96847 A34 1.91674 0.00009 0.00120 0.00028 0.00148 1.91822 A35 1.90846 0.00011 0.00084 0.00271 0.00355 1.91201 A36 1.95366 0.00069 -0.00485 0.00610 0.00125 1.95490 A37 1.88663 0.00060 -0.00002 0.00388 0.00384 1.89046 A38 1.89701 -0.00104 0.00170 -0.00980 -0.00812 1.88889 A39 1.90008 -0.00045 0.00129 -0.00328 -0.00200 1.89808 A40 2.18394 -0.00025 -0.00119 0.00072 -0.00041 2.18353 A41 2.07956 -0.00053 0.00041 -0.00348 -0.00301 2.07655 A42 1.92856 0.00087 -0.00152 0.00341 0.00171 1.93027 A43 2.00470 -0.00009 0.00003 -0.00431 -0.00425 2.00044 A44 1.82961 0.00058 0.00243 -0.00076 0.00147 1.83109 A45 1.93165 -0.00032 0.00303 -0.00785 -0.00475 1.92689 A46 2.08742 -0.00009 -0.00053 -0.00073 -0.00127 2.08615 A47 2.04599 -0.00010 0.00208 -0.00084 0.00122 2.04721 A48 2.14908 0.00019 -0.00164 0.00140 -0.00026 2.14882 D1 0.00692 0.00002 -0.00003 0.00100 0.00097 0.00789 D2 3.13515 0.00001 0.00058 0.00092 0.00150 3.13665 D3 -3.13360 0.00005 0.00029 0.00244 0.00272 -3.13088 D4 -0.00537 0.00005 0.00089 0.00236 0.00324 -0.00212 D5 -0.00145 0.00002 0.00010 0.00082 0.00092 -0.00053 D6 3.13032 0.00001 0.00040 0.00074 0.00114 3.13146 D7 3.13907 -0.00002 -0.00021 -0.00061 -0.00082 3.13825 D8 -0.01235 -0.00002 0.00009 -0.00069 -0.00060 -0.01295 D9 0.01269 0.00011 0.00102 0.00608 0.00709 0.01978 D10 -3.13939 -0.00002 -0.00017 -0.00127 -0.00143 -3.14082 D11 -3.11564 0.00012 0.00042 0.00614 0.00655 -3.10909 D12 0.01546 -0.00002 -0.00077 -0.00121 -0.00198 0.01349 D13 -0.01316 -0.00004 0.00055 -0.00225 -0.00171 -0.01487 D14 -3.13165 -0.00005 -0.00085 -0.00220 -0.00305 -3.13470 D15 3.13818 -0.00004 0.00025 -0.00219 -0.00194 3.13624 D16 0.01968 -0.00005 -0.00114 -0.00214 -0.00328 0.01640 D17 3.12328 -0.00018 -0.00149 -0.00885 -0.01035 3.11292 D18 -0.02931 -0.00007 -0.00270 -0.00462 -0.00733 -0.03664 D19 -0.00801 -0.00004 -0.00031 -0.00163 -0.00194 -0.00995 D20 3.12258 0.00006 -0.00152 0.00261 0.00108 3.12367 D21 -3.12820 0.00007 -0.00007 0.00331 0.00323 -3.12496 D22 0.02422 -0.00003 0.00112 -0.00085 0.00026 0.02448 D23 -0.00941 0.00008 0.00126 0.00330 0.00456 -0.00485 D24 -3.14018 -0.00002 0.00245 -0.00086 0.00158 -3.13859 D25 2.32742 0.00054 0.00894 0.02185 0.03078 2.35820 D26 -0.32493 0.00008 0.01526 0.01936 0.03465 -0.29027 D27 -0.82509 0.00064 0.00773 0.02607 0.03378 -0.79132 D28 2.80574 0.00019 0.01405 0.02358 0.03765 2.84339 D29 -3.13926 -0.00010 -0.01380 -0.00375 -0.01752 3.12640 D30 0.02257 0.00004 -0.01049 0.00460 -0.00585 0.01672 D31 0.06030 -0.00016 -0.01055 -0.00446 -0.01501 0.04529 D32 -3.06106 -0.00002 -0.00724 0.00389 -0.00334 -3.06440 D33 0.04261 -0.00040 0.00273 -0.01317 -0.01039 0.03221 D34 -3.07183 -0.00006 0.00166 0.00019 0.00185 -3.06998 D35 3.13636 -0.00034 -0.00006 -0.01246 -0.01249 3.12388 D36 0.02193 0.00000 -0.00113 0.00090 -0.00025 0.02168 D37 3.09265 0.00001 0.00230 0.00088 0.00318 3.09583 D38 -0.08914 -0.00011 -0.00081 -0.00424 -0.00505 -0.09420 D39 0.01336 -0.00000 0.00588 0.00017 0.00604 0.01940 D40 3.11475 -0.00012 0.00276 -0.00495 -0.00219 3.11256 D41 -2.11119 -0.00006 -0.00217 -0.01295 -0.01512 -2.12631 D42 -0.02353 -0.00016 -0.00331 -0.01438 -0.01768 -0.04121 D43 2.06477 -0.00014 -0.00177 -0.01405 -0.01580 2.04897 D44 1.00858 -0.00020 -0.00576 -0.02187 -0.02764 0.98094 D45 3.09624 -0.00030 -0.00689 -0.02329 -0.03020 3.06604 D46 -1.09864 -0.00028 -0.00535 -0.02297 -0.02832 -1.12696 D47 -2.20066 0.00025 0.00820 0.01845 0.02666 -2.17399 D48 -0.07690 0.00020 0.01369 0.00549 0.01923 -0.05767 D49 0.95886 0.00035 0.01115 0.02572 0.03686 0.99572 D50 3.08262 0.00030 0.01664 0.01277 0.02943 3.11204 D51 -2.78009 0.00034 0.01144 0.01586 0.02731 -2.75279 D52 -0.09207 0.00046 0.00602 0.01658 0.02262 -0.06946 D53 0.33457 -0.00001 0.01238 0.00257 0.01493 0.34950 D54 3.02259 0.00011 0.00695 0.00328 0.01024 3.03283 D55 0.87397 0.00063 0.02355 0.04194 0.06545 0.93942 D56 -1.19332 0.00017 0.01822 0.05160 0.06986 -1.12346 D57 -1.24619 0.00078 0.02400 0.04433 0.06829 -1.17790 D58 2.96970 0.00033 0.01867 0.05399 0.07271 3.04241 D59 2.98582 0.00090 0.02237 0.04703 0.06935 3.05517 D60 0.91852 0.00045 0.01704 0.05669 0.07376 0.99229 D61 2.82385 -0.00026 -0.01742 -0.01231 -0.02975 2.79410 D62 -1.28841 -0.00018 -0.01416 -0.02258 -0.03672 -1.32513 D63 0.10508 -0.00042 -0.01196 -0.01407 -0.02606 0.07902 D64 2.27600 -0.00034 -0.00870 -0.02434 -0.03302 2.24298 Item Value Threshold Converged? Maximum Force 0.005850 0.000450 NO RMS Force 0.000772 0.000300 NO Maximum Displacement 0.160064 0.001800 NO RMS Displacement 0.041331 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.489021 0.000000 3 H 2.488598 4.298498 0.000000 4 H 4.306698 2.480704 4.957385 0.000000 5 H 4.306382 4.961587 2.476423 4.293103 0.000000 6 H 8.574750 6.827058 8.518089 4.380745 6.722504 7 H 9.462079 8.046236 8.950050 5.571881 6.818728 8 H 8.953055 7.447861 8.604273 5.019323 6.612020 9 H 6.917204 5.948488 6.349890 3.977000 4.541460 10 H 7.126592 5.557363 7.140456 3.407547 5.620355 11 H 5.534370 4.300867 5.533011 2.585556 4.320777 12 H 8.584674 8.144201 7.234285 6.161101 4.919234 13 H 9.473732 8.610640 8.420850 6.336473 6.092528 14 C 1.085338 2.156012 2.155870 3.408283 3.409413 15 C 2.157510 1.085699 3.396130 2.160382 3.875944 16 C 2.158682 3.397179 1.085472 3.872007 2.158158 17 C 3.406845 2.145425 3.874679 1.083111 3.405290 18 C 3.408967 3.880139 2.142845 3.405131 1.081542 19 C 3.886647 3.399546 3.396134 2.151208 2.153046 20 C 7.454965 6.627476 6.512940 4.414043 4.254624 21 C 7.391319 6.180505 6.832632 3.771237 4.771517 22 C 6.207698 5.746917 5.077809 3.880045 2.815529 23 C 8.602868 7.103519 8.246103 4.624370 6.241945 24 C 6.375859 5.103467 6.152049 3.003607 4.552215 25 N 5.301511 4.592260 4.571698 2.672356 2.644779 26 N 6.129386 4.866688 5.805832 2.506406 4.038942 27 N 8.576030 7.867529 7.442987 5.700632 5.117518 28 O 6.213169 6.195334 4.713938 4.692077 2.453563 6 7 8 9 10 6 H 0.000000 7 H 1.769482 0.000000 8 H 1.769075 1.764246 0.000000 9 H 3.941816 4.174928 2.944703 0.000000 10 H 2.931126 3.856567 2.397568 1.794287 0.000000 11 H 4.269964 5.103608 3.916964 1.789531 1.770614 12 H 4.969576 3.926905 4.967430 5.234954 5.977798 13 H 3.885713 2.480209 3.845052 5.043061 5.452268 14 C 7.569149 8.400059 7.914607 5.915690 6.169496 15 C 6.495785 7.526969 6.984350 5.289650 5.184664 16 C 7.531854 8.077686 7.693084 5.545993 6.177222 17 C 5.170561 6.139493 5.630389 4.114263 3.995563 18 C 6.435408 6.811528 6.493714 4.434235 5.222567 19 C 5.128276 5.700989 5.321804 3.562700 4.012583 20 C 3.299844 2.743344 3.294776 3.447729 3.971637 21 C 2.151936 2.135426 2.169382 2.709599 2.750952 22 C 4.340542 4.140243 4.362163 3.491145 4.279706 23 C 1.097768 1.094267 1.098205 3.322992 2.797202 24 C 3.393138 4.062056 2.863999 1.099045 1.092632 25 N 4.089966 4.395577 4.123099 2.710948 3.316827 26 N 2.816106 3.433869 2.893764 2.147002 2.094827 27 N 4.009898 2.924448 3.999818 4.613544 5.182532 28 O 5.495442 5.157942 5.533188 4.523607 5.463159 11 12 13 14 15 11 H 0.000000 12 H 6.124177 0.000000 13 H 6.099027 1.736658 0.000000 14 C 4.601247 7.557655 8.408062 0.000000 15 C 3.787885 7.279467 7.870480 1.395443 0.000000 16 C 4.599218 6.716958 7.752707 1.396665 2.409860 17 C 2.764582 6.093017 6.548620 2.423240 1.394481 18 C 3.800147 5.412251 6.412434 2.426359 2.794466 19 C 2.763632 5.022371 5.693070 2.801310 2.419494 20 C 4.209580 2.035623 2.091082 6.377962 5.843106 21 C 3.363655 3.339336 2.850614 6.317575 5.539953 22 C 3.883969 2.553688 3.369329 5.144863 4.835206 23 C 4.074316 4.242084 3.130217 7.552909 6.620673 24 C 1.091605 5.388245 5.163698 5.377876 4.550987 25 N 2.599858 3.883279 4.367311 4.216195 3.719653 26 N 2.100768 4.286209 4.184125 5.070662 4.232948 27 N 5.552041 1.006875 1.003247 7.516755 7.068973 28 O 4.876151 2.521912 3.870606 5.221166 5.209470 16 17 18 19 20 16 C 0.000000 17 C 2.789229 0.000000 18 C 1.393498 2.428097 0.000000 19 C 2.416268 1.402244 1.402879 0.000000 20 C 5.768967 4.520089 4.429344 3.622125 0.000000 21 C 5.952908 4.147676 4.692030 3.579691 1.356436 22 C 4.393740 3.649165 3.043304 2.493279 1.466710 23 C 7.324862 5.239581 6.113226 4.915672 2.582533 24 C 5.228305 3.329224 4.208664 3.086340 3.422254 25 N 3.704656 2.450080 2.431183 1.415005 2.276824 26 N 4.851036 2.848022 3.711691 2.449011 2.290139 27 N 6.804497 5.787711 5.466707 4.837405 1.366686 28 O 4.249821 4.243922 2.989109 2.978623 2.417286 21 22 23 24 25 21 C 0.000000 22 C 2.289919 0.000000 23 C 1.493300 3.761199 0.000000 24 C 2.447402 3.434566 3.054870 0.000000 25 N 2.265749 1.394487 3.686846 2.386119 0.000000 26 N 1.429953 2.320200 2.525843 1.477952 1.427617 27 N 2.500353 2.432325 3.256309 4.716502 3.558802 28 O 3.475367 1.227631 4.910808 4.556440 2.349601 26 27 28 26 N 0.000000 27 N 3.640298 0.000000 28 O 3.507611 2.867477 0.000000 Framework group C1[X(C11H13N3O)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -5.128128 -0.152183 -0.429015 2 1 0 -3.672077 -1.949544 -1.348053 3 1 0 -4.093940 1.760380 0.781637 4 1 0 -1.210381 -1.822219 -1.069238 5 1 0 -1.638809 1.864411 1.088525 6 1 0 3.145543 -2.271876 -1.190328 7 1 0 4.287963 -1.073949 -0.565096 8 1 0 3.528268 -2.223994 0.536187 9 1 0 1.138996 -1.574177 2.130048 10 1 0 1.280789 -2.936690 0.971203 11 1 0 -0.309834 -2.240496 1.318053 12 1 0 2.993460 2.628832 -0.380015 13 1 0 4.216181 1.405004 -0.532260 14 6 0 -4.051782 -0.105384 -0.297679 15 6 0 -3.234944 -1.114645 -0.808978 16 6 0 -3.469998 0.967241 0.381789 17 6 0 -1.850941 -1.056897 -0.648415 18 6 0 -2.090328 1.031582 0.566742 19 6 0 -1.274360 0.015813 0.046666 20 6 0 2.268611 0.739007 -0.163417 21 6 0 2.243338 -0.617144 -0.151715 22 6 0 0.904261 1.228183 0.061288 23 6 0 3.352004 -1.597956 -0.348722 24 6 0 0.750220 -2.008972 1.198540 25 7 0 0.125460 0.085528 0.241301 26 7 0 0.909770 -1.091986 0.050489 27 7 0 3.254913 1.656593 -0.393800 28 8 0 0.519310 2.393824 0.048229 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201096 0.4186698 0.3351524 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 980.6168229564 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -666.447993389 A.U. after 12 cycles Convg = 0.7468D-08 -V/T = 2.0095 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002902226 RMS 0.000452865 Step number 9 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.29D+00 RLast= 2.19D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00539 0.01346 0.01849 0.01887 0.01916 Eigenvalues --- 0.01925 0.01968 0.02008 0.02014 0.02022 Eigenvalues --- 0.02033 0.02118 0.02219 0.02350 0.02982 Eigenvalues --- 0.03068 0.03095 0.03142 0.03181 0.03280 Eigenvalues --- 0.03935 0.07343 0.07581 0.07676 0.08142 Eigenvalues --- 0.15824 0.15960 0.15981 0.15984 0.15998 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16008 Eigenvalues --- 0.16091 0.16244 0.16568 0.17495 0.21545 Eigenvalues --- 0.21998 0.22022 0.23390 0.23689 0.24735 Eigenvalues --- 0.24878 0.24981 0.25141 0.28210 0.34493 Eigenvalues --- 0.34548 0.34611 0.34658 0.34810 0.34978 Eigenvalues --- 0.37380 0.39791 0.40146 0.42448 0.43195 Eigenvalues --- 0.43843 0.43869 0.43897 0.44033 0.44116 Eigenvalues --- 0.44398 0.44632 0.44872 0.49911 0.53291 Eigenvalues --- 0.53638 0.58116 0.61255 0.61964 0.64703 Eigenvalues --- 0.69162 0.72684 0.960601000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 0.386 < 0.710 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.37015 -0.33821 -0.03194 Cosine: 0.980 > 0.840 Length: 0.991 GDIIS step was calculated using 3 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.02141341 RMS(Int)= 0.00029972 Iteration 2 RMS(Cart)= 0.00033068 RMS(Int)= 0.00001860 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00001860 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05099 0.00073 -0.00020 0.00137 0.00117 2.05216 R2 2.05167 0.00084 -0.00019 0.00167 0.00147 2.05315 R3 2.05125 0.00087 -0.00021 0.00174 0.00153 2.05278 R4 2.04678 0.00079 -0.00038 0.00154 0.00115 2.04794 R5 2.04382 0.00052 -0.00046 0.00085 0.00039 2.04421 R6 2.07448 -0.00005 -0.00005 -0.00019 -0.00024 2.07424 R7 2.06786 0.00009 0.00015 0.00026 0.00041 2.06828 R8 2.07531 0.00004 0.00025 0.00003 0.00028 2.07559 R9 2.07689 0.00015 0.00008 0.00045 0.00053 2.07743 R10 2.06478 0.00000 -0.00046 0.00022 -0.00024 2.06453 R11 2.06283 0.00006 0.00014 0.00001 0.00015 2.06298 R12 1.90272 0.00120 -0.00043 0.00169 0.00127 1.90399 R13 1.89586 0.00103 -0.00016 0.00139 0.00123 1.89709 R14 2.63700 -0.00010 -0.00008 -0.00025 -0.00033 2.63667 R15 2.63931 -0.00003 -0.00020 -0.00005 -0.00025 2.63906 R16 2.63519 0.00005 -0.00020 0.00030 0.00010 2.63529 R17 2.63333 -0.00005 -0.00008 0.00002 -0.00007 2.63326 R18 2.64986 -0.00031 -0.00013 -0.00044 -0.00057 2.64929 R19 2.65106 0.00006 0.00034 0.00026 0.00060 2.65166 R20 2.67397 0.00134 0.00051 0.00244 0.00295 2.67693 R21 2.56329 0.00037 0.00046 0.00121 0.00167 2.56497 R22 2.77168 -0.00038 -0.00203 -0.00146 -0.00348 2.76820 R23 2.58266 0.00176 -0.00197 0.00254 0.00057 2.58324 R24 2.82193 0.00049 -0.00073 0.00127 0.00054 2.82247 R25 2.70222 -0.00076 -0.00092 -0.00393 -0.00485 2.69737 R26 2.63520 0.00167 -0.00308 0.00256 -0.00052 2.63468 R27 2.31989 0.00074 0.00141 0.00111 0.00252 2.32240 R28 2.79292 -0.00088 -0.00144 -0.00331 -0.00475 2.78818 R29 2.69780 -0.00290 -0.00399 -0.00726 -0.01126 2.68654 A1 2.10016 -0.00000 0.00031 -0.00006 0.00025 2.10041 A2 2.10028 0.00003 0.00046 0.00016 0.00063 2.10091 A3 2.08274 -0.00003 -0.00077 -0.00010 -0.00088 2.08186 A4 2.09720 0.00004 0.00023 0.00026 0.00049 2.09769 A5 2.08130 -0.00006 -0.00080 -0.00023 -0.00103 2.08027 A6 2.10461 0.00002 0.00057 -0.00004 0.00054 2.10515 A7 2.09546 -0.00002 0.00026 -0.00011 0.00015 2.09561 A8 2.07885 -0.00010 -0.00085 -0.00052 -0.00136 2.07749 A9 2.10883 0.00012 0.00059 0.00063 0.00122 2.11005 A10 2.10943 0.00007 -0.00092 -0.00015 -0.00107 2.10836 A11 2.08284 0.00004 0.00082 0.00042 0.00124 2.08407 A12 2.09076 -0.00011 0.00006 -0.00028 -0.00023 2.09054 A13 2.10938 0.00032 -0.00008 0.00179 0.00171 2.11109 A14 2.08700 -0.00006 0.00017 -0.00080 -0.00062 2.08638 A15 2.08660 -0.00026 -0.00008 -0.00102 -0.00110 2.08550 A16 2.09267 0.00026 -0.00035 0.00080 0.00045 2.09312 A17 2.10906 -0.00063 0.00024 -0.00256 -0.00232 2.10674 A18 2.08143 0.00037 0.00011 0.00175 0.00187 2.08330 A19 1.89104 -0.00028 -0.00144 0.00034 -0.00115 1.88989 A20 2.32698 0.00044 0.00015 0.00033 0.00050 2.32748 A21 2.06373 -0.00015 0.00123 -0.00059 0.00066 2.06439 A22 2.26751 0.00009 0.00117 0.00052 0.00170 2.26921 A23 1.92900 0.00008 -0.00027 -0.00165 -0.00199 1.92701 A24 2.08625 -0.00017 -0.00099 0.00108 0.00010 2.08635 A25 1.84004 -0.00062 0.00158 -0.00140 0.00011 1.84015 A26 2.22275 0.00049 -0.00266 0.00176 -0.00088 2.22187 A27 2.21966 0.00013 0.00094 -0.00019 0.00077 2.22043 A28 1.87889 0.00001 0.00013 -0.00006 0.00006 1.87896 A29 1.87337 -0.00001 -0.00009 0.00027 0.00019 1.87356 A30 1.94414 -0.00008 -0.00155 -0.00072 -0.00226 1.94187 A31 1.87028 -0.00012 -0.00016 -0.00098 -0.00115 1.86913 A32 1.92472 0.00004 -0.00036 0.00050 0.00013 1.92485 A33 1.96847 0.00016 0.00203 0.00093 0.00296 1.97142 A34 1.91822 -0.00027 0.00070 -0.00318 -0.00249 1.91573 A35 1.91201 -0.00013 0.00142 -0.00223 -0.00081 1.91119 A36 1.95490 -0.00005 -0.00013 -0.00174 -0.00187 1.95303 A37 1.89046 -0.00017 0.00142 -0.00094 0.00047 1.89093 A38 1.88889 0.00040 -0.00280 0.00454 0.00173 1.89062 A39 1.89808 0.00024 -0.00058 0.00370 0.00311 1.90119 A40 2.18353 0.00006 -0.00030 0.00295 0.00263 2.18617 A41 2.07655 -0.00022 -0.00106 0.00493 0.00385 2.08040 A42 1.93027 0.00031 0.00045 -0.00001 0.00031 1.93058 A43 2.00044 -0.00004 -0.00157 0.00590 0.00430 2.00474 A44 1.83109 0.00052 0.00084 0.00339 0.00413 1.83521 A45 1.92689 -0.00017 -0.00139 0.00818 0.00678 1.93367 A46 2.08615 0.00005 -0.00054 0.00035 -0.00020 2.08595 A47 2.04721 -0.00027 0.00071 -0.00185 -0.00115 2.04606 A48 2.14882 0.00022 -0.00030 0.00126 0.00095 2.14977 D1 0.00789 0.00000 0.00036 0.00003 0.00038 0.00828 D2 3.13665 -0.00000 0.00063 -0.00021 0.00041 3.13707 D3 -3.13088 -0.00002 0.00104 -0.00070 0.00034 -3.13055 D4 -0.00212 -0.00002 0.00131 -0.00094 0.00037 -0.00176 D5 -0.00053 -0.00001 0.00035 -0.00073 -0.00038 -0.00091 D6 3.13146 -0.00001 0.00047 -0.00062 -0.00015 3.13131 D7 3.13825 0.00001 -0.00033 -0.00000 -0.00033 3.13791 D8 -0.01295 0.00001 -0.00021 0.00011 -0.00011 -0.01306 D9 0.01978 0.00000 0.00275 0.00037 0.00311 0.02289 D10 -3.14082 -0.00000 -0.00055 0.00022 -0.00033 -3.14115 D11 -3.10909 0.00000 0.00248 0.00060 0.00307 -3.10603 D12 0.01349 -0.00000 -0.00083 0.00046 -0.00037 0.01312 D13 -0.01487 -0.00001 -0.00057 -0.00020 -0.00077 -0.01564 D14 -3.13470 0.00003 -0.00123 0.00129 0.00006 -3.13464 D15 3.13624 -0.00001 -0.00069 -0.00031 -0.00100 3.13523 D16 0.01640 0.00003 -0.00135 0.00118 -0.00017 0.01623 D17 3.11292 0.00003 -0.00402 0.00070 -0.00332 3.10960 D18 -0.03664 -0.00001 -0.00305 -0.00023 -0.00328 -0.03992 D19 -0.00995 0.00003 -0.00075 0.00085 0.00009 -0.00986 D20 3.12367 -0.00001 0.00021 -0.00008 0.00013 3.12380 D21 -3.12496 -0.00002 0.00119 -0.00021 0.00098 -3.12399 D22 0.02448 0.00003 0.00023 0.00073 0.00096 0.02543 D23 -0.00485 -0.00005 0.00184 -0.00165 0.00019 -0.00466 D24 -3.13859 -0.00000 0.00089 -0.00072 0.00017 -3.13843 D25 2.35820 0.00041 0.01249 0.01452 0.02701 2.38521 D26 -0.29027 -0.00004 0.01470 -0.00515 0.00955 -0.28073 D27 -0.79132 0.00037 0.01345 0.01359 0.02704 -0.76427 D28 2.84339 -0.00008 0.01566 -0.00608 0.00958 2.85297 D29 3.12640 -0.00006 -0.00818 -0.00240 -0.01056 3.11584 D30 0.01672 0.00001 -0.00346 -0.00041 -0.00384 0.01288 D31 0.04529 -0.00006 -0.00685 -0.00385 -0.01069 0.03460 D32 -3.06440 -0.00000 -0.00213 -0.00186 -0.00397 -3.06837 D33 0.03221 -0.00014 -0.00351 -0.00441 -0.00790 0.02432 D34 -3.06998 -0.00020 0.00089 -0.00895 -0.00807 -3.07805 D35 3.12388 -0.00010 -0.00463 -0.00318 -0.00779 3.11609 D36 0.02168 -0.00016 -0.00023 -0.00773 -0.00795 0.01372 D37 3.09583 -0.00009 0.00146 -0.00323 -0.00177 3.09406 D38 -0.09420 -0.00024 -0.00197 -0.00873 -0.01070 -0.10490 D39 0.01940 -0.00010 0.00296 -0.00482 -0.00186 0.01754 D40 3.11256 -0.00025 -0.00047 -0.01032 -0.01079 3.10177 D41 -2.12631 -0.00016 -0.00586 -0.01750 -0.02336 -2.14967 D42 -0.04121 -0.00018 -0.00695 -0.01770 -0.02465 -0.06586 D43 2.04897 -0.00020 -0.00607 -0.01799 -0.02404 2.02493 D44 0.98094 -0.00023 -0.01094 -0.01968 -0.03063 0.95031 D45 3.06604 -0.00024 -0.01202 -0.01989 -0.03192 3.03412 D46 -1.12696 -0.00027 -0.01114 -0.02017 -0.03132 -1.15828 D47 -2.17399 -0.00009 0.01088 -0.01135 -0.00046 -2.17446 D48 -0.05767 0.00003 0.00880 0.00471 0.01354 -0.04413 D49 0.99572 -0.00004 0.01501 -0.00959 0.00542 1.00114 D50 3.11204 0.00008 0.01294 0.00647 0.01942 3.13146 D51 -2.75279 -0.00016 0.01151 -0.01188 -0.00036 -2.75315 D52 -0.06946 0.00014 0.00911 0.00752 0.01664 -0.05282 D53 0.34950 -0.00008 0.00705 -0.00730 -0.00025 0.34925 D54 3.03283 0.00021 0.00465 0.01211 0.01675 3.04959 D55 0.93942 0.00050 0.02712 0.02245 0.04957 0.98899 D56 -1.12346 -0.00002 0.02810 0.00826 0.03636 -1.08710 D57 -1.17790 0.00061 0.02823 0.02446 0.05269 -1.12521 D58 3.04241 0.00009 0.02921 0.01027 0.03949 3.08189 D59 3.05517 0.00046 0.02842 0.02104 0.04945 3.10462 D60 0.99229 -0.00006 0.02940 0.00685 0.03625 1.02854 D61 2.79410 0.00024 -0.01316 0.00999 -0.00318 2.79092 D62 -1.32513 0.00042 -0.01533 0.02395 0.00864 -1.31649 D63 0.07902 -0.00011 -0.01112 -0.00758 -0.01872 0.06030 D64 2.24298 0.00007 -0.01329 0.00637 -0.00691 2.23607 Item Value Threshold Converged? Maximum Force 0.002902 0.000450 NO RMS Force 0.000453 0.000300 NO Maximum Displacement 0.083616 0.001800 NO RMS Displacement 0.021424 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.490244 0.000000 3 H 2.489910 4.299806 0.000000 4 H 4.307275 2.479503 4.958112 0.000000 5 H 4.308384 4.962705 2.477203 4.294182 0.000000 6 H 8.545613 6.792670 8.495689 4.349148 6.707100 7 H 9.450032 8.026306 8.946149 5.553928 6.820974 8 H 8.970145 7.456513 8.625084 5.025379 6.632150 9 H 6.882722 5.909132 6.324896 3.944632 4.527250 10 H 7.155921 5.580757 7.165922 3.420904 5.635953 11 H 5.544318 4.274392 5.572277 2.545090 4.371514 12 H 8.587614 8.154250 7.225707 6.173334 4.903675 13 H 9.477936 8.619919 8.416531 6.347904 6.083608 14 C 1.085955 2.156799 2.156511 3.408557 3.410693 15 C 2.158016 1.086479 3.396236 2.160294 3.876295 16 C 2.159453 3.397389 1.086285 3.871934 2.159320 17 C 3.407694 2.145480 3.874855 1.083722 3.405424 18 C 3.410239 3.881071 2.142642 3.406443 1.081748 19 C 3.887448 3.399516 3.396081 2.152203 2.153120 20 C 7.457109 6.632368 6.509486 4.421357 4.247465 21 C 7.390503 6.178176 6.831329 3.770204 4.770112 22 C 6.213345 5.756169 5.075638 3.891007 2.805800 23 C 8.596267 7.090935 8.244262 4.612437 6.243397 24 C 6.375475 5.090117 6.161255 2.985043 4.565454 25 N 5.303902 4.591968 4.574376 2.671883 2.647625 26 N 6.130301 4.866005 5.805867 2.506229 4.038081 27 N 8.578831 7.875277 7.437385 5.710692 5.106946 28 O 6.223440 6.213616 4.708325 4.710946 2.430665 6 7 8 9 10 6 H 0.000000 7 H 1.769597 0.000000 8 H 1.769213 1.763794 0.000000 9 H 3.961680 4.233338 3.010691 0.000000 10 H 2.896659 3.834436 2.386039 1.792848 0.000000 11 H 4.225991 5.103655 3.931485 1.789312 1.770872 12 H 4.985075 3.932947 4.958724 5.238199 5.952506 13 H 3.912476 2.489741 3.828591 5.060487 5.421869 14 C 7.540798 8.388660 7.930926 5.881714 6.196175 15 C 6.464772 7.511391 6.996314 5.252398 5.208428 16 C 7.507559 8.071307 7.711643 5.517773 6.201097 17 C 5.141430 6.125311 5.640754 4.079106 4.012999 18 C 6.415821 6.809207 6.512765 4.411522 5.241666 19 C 5.106377 5.694868 5.336717 3.535839 4.027027 20 C 3.306395 2.746685 3.291851 3.454409 3.949148 21 C 2.150485 2.135936 2.171808 2.728398 2.728920 22 C 4.336366 4.139995 4.363804 3.475149 4.265077 23 C 1.097641 1.094485 1.098354 3.366357 2.772043 24 C 3.374401 4.072846 2.888901 1.099327 1.092504 25 N 4.072073 4.392383 4.133719 2.694179 3.315547 26 N 2.801277 3.430880 2.907254 2.143695 2.093817 27 N 4.026618 2.930069 3.989326 4.624266 5.155654 28 O 5.496132 5.159198 5.533449 4.498970 5.449411 11 12 13 14 15 11 H 0.000000 12 H 6.140788 0.000000 13 H 6.108196 1.737699 0.000000 14 C 4.612785 7.559632 8.411387 0.000000 15 C 3.777382 7.286050 7.877226 1.395268 0.000000 16 C 4.630229 6.712323 7.751055 1.396531 2.408975 17 C 2.750096 6.100200 6.555782 2.423505 1.394533 18 C 3.839054 5.405312 6.409464 2.427048 2.794625 19 C 2.783238 5.022784 5.695182 2.801495 2.419121 20 C 4.221286 2.035740 2.092427 6.379358 5.846531 21 C 3.364544 3.340609 2.853482 6.316237 5.538066 22 C 3.902479 2.552737 3.369021 5.149623 4.842525 23 C 4.065684 4.245796 3.136170 7.546339 6.611027 24 C 1.091683 5.386108 5.162803 5.377117 4.542451 25 N 2.620093 3.882217 4.367067 4.217967 3.719811 26 N 2.100899 4.283061 4.183531 5.070848 4.232496 27 N 5.564808 1.007546 1.003898 7.518712 7.074263 28 O 4.898345 2.519457 3.869898 5.230250 5.223858 16 17 18 19 20 16 C 0.000000 17 C 2.788597 0.000000 18 C 1.393463 2.428430 0.000000 19 C 2.415740 1.401944 1.403198 0.000000 20 C 5.766976 4.524063 4.426446 3.622743 0.000000 21 C 5.951221 4.145843 4.691133 3.578603 1.357322 22 C 4.393762 3.656898 3.040805 2.496130 1.464866 23 C 7.321179 5.230277 6.112150 4.911766 2.584610 24 C 5.233662 3.317991 4.216765 3.086155 3.420466 25 N 3.706711 2.449567 2.434137 1.416568 2.275216 26 N 4.850492 2.846879 3.711492 2.447989 2.287141 27 N 6.801547 5.793575 5.462302 4.838276 1.366990 28 O 4.249633 4.258299 2.983230 2.983687 2.416247 21 22 23 24 25 21 C 0.000000 22 C 2.288148 0.000000 23 C 1.493586 3.759948 0.000000 24 C 2.446492 3.429720 3.058669 0.000000 25 N 2.262566 1.394212 3.683136 2.384777 0.000000 26 N 1.427384 2.315299 2.523961 1.475439 1.421657 27 N 2.501712 2.431460 3.259817 4.715164 3.557813 28 O 3.475196 1.228963 4.911255 4.550722 2.350972 26 27 28 26 N 0.000000 27 N 3.637829 0.000000 28 O 3.504484 2.866322 0.000000 Framework group C1[X(C11H13N3O)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -5.129275 -0.152600 -0.430965 2 1 0 -3.674301 -1.969617 -1.315737 3 1 0 -4.091190 1.781271 0.744695 4 1 0 -1.213586 -1.840615 -1.039741 5 1 0 -1.635222 1.886602 1.050732 6 1 0 3.109562 -2.291371 -1.189081 7 1 0 4.272683 -1.085953 -0.618477 8 1 0 3.547559 -2.217811 0.523479 9 1 0 1.098446 -1.552778 2.143305 10 1 0 1.315495 -2.914903 0.997963 11 1 0 -0.306327 -2.270628 1.298945 12 1 0 2.996086 2.626451 -0.380923 13 1 0 4.219860 1.401590 -0.528213 14 6 0 -4.052332 -0.105076 -0.299684 15 6 0 -3.236620 -1.124752 -0.791261 16 6 0 -3.468523 0.978634 0.359890 17 6 0 -1.852587 -1.066851 -0.630570 18 6 0 -2.089014 1.044809 0.545127 19 6 0 -1.274778 0.017435 0.044640 20 6 0 2.269674 0.737313 -0.162480 21 6 0 2.241171 -0.619668 -0.151829 22 6 0 0.908399 1.227354 0.066912 23 6 0 3.343132 -1.605108 -0.364883 24 6 0 0.748134 -2.004339 1.204213 25 7 0 0.126903 0.085481 0.237837 26 7 0 0.909393 -1.087932 0.059174 27 7 0 3.257219 1.653437 -0.395143 28 8 0 0.526959 2.395619 0.063813 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2189145 0.4191576 0.3349621 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 980.7794779941 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -666.448137130 A.U. after 11 cycles Convg = 0.7898D-08 -V/T = 2.0095 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001871876 RMS 0.000288386 Step number 10 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.24D+00 RLast= 1.45D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00399 0.01284 0.01802 0.01854 0.01910 Eigenvalues --- 0.01921 0.01967 0.02008 0.02013 0.02021 Eigenvalues --- 0.02033 0.02133 0.02254 0.02339 0.03000 Eigenvalues --- 0.03057 0.03099 0.03155 0.03186 0.03326 Eigenvalues --- 0.04531 0.07330 0.07587 0.07680 0.08119 Eigenvalues --- 0.15847 0.15940 0.15979 0.15989 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16034 Eigenvalues --- 0.16063 0.16283 0.16568 0.17593 0.21609 Eigenvalues --- 0.21994 0.22067 0.23377 0.23819 0.24684 Eigenvalues --- 0.24900 0.24969 0.25359 0.28474 0.34484 Eigenvalues --- 0.34548 0.34611 0.34659 0.34809 0.34992 Eigenvalues --- 0.37356 0.39852 0.40146 0.42642 0.43233 Eigenvalues --- 0.43827 0.43862 0.43880 0.43988 0.44042 Eigenvalues --- 0.44263 0.44461 0.44864 0.51756 0.52603 Eigenvalues --- 0.54219 0.57959 0.61260 0.62086 0.65499 Eigenvalues --- 0.69080 0.70427 0.967131000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 < 0.670 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.49645 -0.43179 -0.18935 0.12469 Cosine: 0.896 > 0.710 Length: 1.280 GDIIS step was calculated using 4 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.01439207 RMS(Int)= 0.00019079 Iteration 2 RMS(Cart)= 0.00020164 RMS(Int)= 0.00002245 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002245 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05216 0.00028 0.00157 -0.00047 0.00110 2.05326 R2 2.05315 0.00032 0.00179 -0.00048 0.00132 2.05446 R3 2.05278 0.00034 0.00184 -0.00045 0.00139 2.05417 R4 2.04794 0.00035 0.00168 -0.00050 0.00119 2.04913 R5 2.04421 0.00027 0.00111 -0.00035 0.00076 2.04496 R6 2.07424 -0.00007 -0.00010 -0.00029 -0.00039 2.07385 R7 2.06828 -0.00001 0.00029 -0.00014 0.00015 2.06842 R8 2.07559 0.00004 0.00021 0.00007 0.00028 2.07587 R9 2.07743 0.00014 0.00067 -0.00001 0.00067 2.07809 R10 2.06453 -0.00000 -0.00036 0.00019 -0.00017 2.06436 R11 2.06298 0.00010 -0.00006 0.00036 0.00030 2.06329 R12 1.90399 0.00063 0.00172 -0.00012 0.00160 1.90558 R13 1.89709 0.00039 0.00156 -0.00043 0.00113 1.89822 R14 2.63667 -0.00002 -0.00020 -0.00001 -0.00021 2.63646 R15 2.63906 0.00007 -0.00014 0.00016 0.00002 2.63908 R16 2.63529 0.00003 -0.00005 0.00014 0.00009 2.63538 R17 2.63326 -0.00004 -0.00017 0.00001 -0.00015 2.63311 R18 2.64929 -0.00010 -0.00078 0.00045 -0.00033 2.64896 R19 2.65166 -0.00012 0.00011 -0.00023 -0.00013 2.65153 R20 2.67693 0.00018 0.00219 -0.00050 0.00169 2.67861 R21 2.56497 0.00008 0.00104 -0.00066 0.00036 2.56532 R22 2.76820 0.00079 -0.00096 0.00125 0.00025 2.76844 R23 2.58324 0.00144 0.00214 0.00040 0.00254 2.58578 R24 2.82247 0.00028 0.00087 -0.00003 0.00084 2.82331 R25 2.69737 0.00034 -0.00286 0.00138 -0.00144 2.69592 R26 2.63468 0.00187 0.00181 0.00126 0.00307 2.63774 R27 2.32240 -0.00061 0.00108 -0.00105 0.00003 2.32243 R28 2.78818 -0.00002 -0.00343 0.00158 -0.00185 2.78633 R29 2.68654 -0.00073 -0.00516 -0.00064 -0.00576 2.68078 A1 2.10041 -0.00003 0.00002 -0.00004 -0.00002 2.10039 A2 2.10091 -0.00006 0.00025 -0.00035 -0.00010 2.10081 A3 2.08186 0.00009 -0.00027 0.00039 0.00012 2.08198 A4 2.09769 0.00003 0.00034 -0.00010 0.00023 2.09792 A5 2.08027 0.00008 -0.00055 0.00056 0.00000 2.08028 A6 2.10515 -0.00011 0.00021 -0.00045 -0.00024 2.10491 A7 2.09561 -0.00003 0.00009 -0.00029 -0.00020 2.09541 A8 2.07749 0.00003 -0.00072 0.00035 -0.00037 2.07712 A9 2.11005 -0.00001 0.00063 -0.00006 0.00057 2.11061 A10 2.10836 0.00013 0.00012 0.00018 0.00031 2.10867 A11 2.08407 -0.00006 0.00040 -0.00030 0.00009 2.08417 A12 2.09054 -0.00006 -0.00055 0.00013 -0.00043 2.09011 A13 2.11109 0.00016 0.00175 -0.00001 0.00174 2.11283 A14 2.08638 -0.00001 -0.00065 0.00011 -0.00053 2.08585 A15 2.08550 -0.00015 -0.00112 -0.00009 -0.00121 2.08429 A16 2.09312 0.00023 0.00110 0.00009 0.00119 2.09431 A17 2.10674 -0.00048 -0.00181 -0.00064 -0.00245 2.10429 A18 2.08330 0.00025 0.00072 0.00055 0.00127 2.08456 A19 1.88989 0.00012 -0.00033 0.00060 0.00029 1.89018 A20 2.32748 0.00018 0.00115 -0.00006 0.00108 2.32856 A21 2.06439 -0.00031 -0.00076 -0.00059 -0.00136 2.06303 A22 2.26921 -0.00026 0.00134 -0.00156 -0.00026 2.26895 A23 1.92701 0.00015 -0.00018 -0.00012 -0.00021 1.92680 A24 2.08635 0.00010 -0.00125 0.00165 0.00035 2.08671 A25 1.84015 -0.00065 -0.00140 -0.00100 -0.00237 1.83777 A26 2.22187 0.00058 0.00132 0.00062 0.00192 2.22379 A27 2.22043 0.00008 0.00004 0.00032 0.00033 2.22076 A28 1.87896 0.00002 0.00010 0.00001 0.00011 1.87907 A29 1.87356 0.00004 0.00008 0.00066 0.00074 1.87430 A30 1.94187 -0.00005 -0.00035 -0.00115 -0.00151 1.94037 A31 1.86913 0.00001 -0.00067 0.00050 -0.00016 1.86897 A32 1.92485 -0.00005 -0.00025 -0.00046 -0.00071 1.92415 A33 1.97142 0.00003 0.00104 0.00050 0.00155 1.97297 A34 1.91573 -0.00014 -0.00172 -0.00024 -0.00195 1.91379 A35 1.91119 -0.00012 -0.00058 -0.00035 -0.00093 1.91027 A36 1.95303 0.00011 0.00148 -0.00159 -0.00011 1.95292 A37 1.89093 -0.00010 0.00049 -0.00064 -0.00015 1.89078 A38 1.89062 0.00010 -0.00048 0.00096 0.00048 1.89111 A39 1.90119 0.00014 0.00079 0.00189 0.00269 1.90388 A40 2.18617 0.00026 0.00185 0.00091 0.00266 2.18883 A41 2.08040 -0.00035 0.00152 -0.00011 0.00131 2.08172 A42 1.93058 0.00016 0.00099 0.00064 0.00167 1.93225 A43 2.00474 -0.00007 0.00184 -0.00267 -0.00086 2.00389 A44 1.83521 0.00020 0.00098 -0.00016 0.00091 1.83612 A45 1.93367 -0.00031 0.00161 -0.00177 -0.00023 1.93344 A46 2.08595 0.00008 0.00007 0.00034 0.00038 2.08633 A47 2.04606 -0.00018 -0.00149 -0.00053 -0.00206 2.04400 A48 2.14977 0.00008 0.00124 -0.00042 0.00079 2.15056 D1 0.00828 -0.00000 0.00027 -0.00022 0.00005 0.00833 D2 3.13707 -0.00000 0.00002 0.00007 0.00010 3.13717 D3 -3.13055 -0.00001 0.00021 0.00027 0.00047 -3.13007 D4 -0.00176 -0.00001 -0.00003 0.00056 0.00052 -0.00123 D5 -0.00091 -0.00001 -0.00018 0.00005 -0.00013 -0.00104 D6 3.13131 -0.00000 -0.00019 0.00038 0.00019 3.13149 D7 3.13791 0.00000 -0.00012 -0.00043 -0.00055 3.13736 D8 -0.01306 0.00000 -0.00013 -0.00011 -0.00024 -0.01330 D9 0.02289 -0.00002 0.00151 -0.00035 0.00117 0.02406 D10 -3.14115 -0.00000 -0.00018 0.00001 -0.00017 -3.14132 D11 -3.10603 -0.00002 0.00174 -0.00063 0.00111 -3.10491 D12 0.01312 -0.00000 0.00006 -0.00028 -0.00022 0.01290 D13 -0.01564 0.00000 -0.00076 0.00063 -0.00012 -0.01577 D14 -3.13464 0.00002 0.00024 -0.00030 -0.00006 -3.13470 D15 3.13523 0.00000 -0.00074 0.00031 -0.00043 3.13480 D16 0.01623 0.00002 0.00025 -0.00062 -0.00037 0.01587 D17 3.10960 0.00004 -0.00160 -0.00010 -0.00170 3.10790 D18 -0.03992 0.00001 -0.00081 -0.00061 -0.00141 -0.04134 D19 -0.00986 0.00002 0.00007 -0.00046 -0.00039 -0.01024 D20 3.12380 -0.00001 0.00087 -0.00097 -0.00010 3.12370 D21 -3.12399 -0.00002 0.00073 -0.00002 0.00071 -3.12327 D22 0.02543 0.00002 -0.00005 0.00049 0.00045 0.02588 D23 -0.00466 -0.00003 -0.00022 0.00090 0.00068 -0.00398 D24 -3.13843 0.00000 -0.00099 0.00140 0.00041 -3.13802 D25 2.38521 0.00016 0.01111 0.00603 0.01717 2.40238 D26 -0.28073 -0.00007 -0.00035 0.00211 0.00174 -0.27899 D27 -0.76427 0.00013 0.01190 0.00553 0.01746 -0.74682 D28 2.85297 -0.00010 0.00045 0.00161 0.00203 2.85500 D29 3.11584 0.00016 0.00025 0.00015 0.00036 3.11620 D30 0.01288 0.00018 0.00275 0.00107 0.00381 0.01669 D31 0.03460 0.00015 -0.00121 0.00130 0.00008 0.03468 D32 -3.06837 0.00017 0.00129 0.00223 0.00353 -3.06483 D33 0.02432 -0.00008 -0.00590 -0.00063 -0.00653 0.01779 D34 -3.07805 -0.00002 -0.00468 0.00122 -0.00345 -3.08150 D35 3.11609 -0.00005 -0.00464 -0.00157 -0.00621 3.10988 D36 0.01372 0.00001 -0.00342 0.00028 -0.00313 0.01059 D37 3.09406 -0.00006 -0.00178 -0.00105 -0.00283 3.09123 D38 -0.10490 -0.00034 -0.00525 -0.01347 -0.01872 -0.12362 D39 0.01754 -0.00009 -0.00335 0.00016 -0.00319 0.01435 D40 3.10177 -0.00036 -0.00683 -0.01225 -0.01908 3.08269 D41 -2.14967 -0.00018 -0.01153 -0.01967 -0.03121 -2.18087 D42 -0.06586 -0.00022 -0.01179 -0.02071 -0.03250 -0.09835 D43 2.02493 -0.00022 -0.01211 -0.02005 -0.03217 1.99276 D44 0.95031 -0.00020 -0.01423 -0.02071 -0.03494 0.91537 D45 3.03412 -0.00024 -0.01449 -0.02174 -0.03623 2.99789 D46 -1.15828 -0.00024 -0.01481 -0.02109 -0.03590 -1.19418 D47 -2.17446 0.00004 -0.00244 0.00287 0.00042 -2.17403 D48 -0.04413 -0.00024 0.00139 -0.00110 0.00026 -0.04387 D49 1.00114 0.00007 -0.00028 0.00376 0.00348 1.00462 D50 3.13146 -0.00022 0.00356 -0.00021 0.00332 3.13477 D51 -2.75315 -0.00017 -0.00391 -0.00354 -0.00744 -2.76059 D52 -0.05282 -0.00007 0.00683 -0.00008 0.00676 -0.04606 D53 0.34925 -0.00022 -0.00510 -0.00537 -0.01047 0.33879 D54 3.04959 -0.00012 0.00564 -0.00192 0.00374 3.05333 D55 0.98899 0.00007 0.01754 0.01274 0.03031 1.01930 D56 -1.08710 0.00009 0.01383 0.01610 0.02989 -1.05721 D57 -1.12521 0.00010 0.01906 0.01339 0.03249 -1.09272 D58 3.08189 0.00012 0.01535 0.01675 0.03206 3.11396 D59 3.10462 0.00008 0.01830 0.01257 0.03090 3.13552 D60 1.02854 0.00010 0.01459 0.01593 0.03048 1.05902 D61 2.79092 0.00045 0.00486 0.00421 0.00907 2.80000 D62 -1.31649 0.00031 0.00871 -0.00021 0.00848 -1.30801 D63 0.06030 0.00019 -0.00524 0.00071 -0.00452 0.05578 D64 2.23607 0.00006 -0.00139 -0.00371 -0.00512 2.23095 Item Value Threshold Converged? Maximum Force 0.001872 0.000450 NO RMS Force 0.000288 0.000300 YES Maximum Displacement 0.070025 0.001800 NO RMS Displacement 0.014391 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.490975 0.000000 3 H 2.490303 4.300999 0.000000 4 H 4.308377 2.480513 4.959215 0.000000 5 H 4.310137 4.964524 2.478966 4.294767 0.000000 6 H 8.534096 6.779629 8.486530 4.334953 6.698720 7 H 9.443968 8.017318 8.943984 5.543991 6.820049 8 H 8.986539 7.476903 8.635832 5.044895 6.637285 9 H 6.843468 5.873980 6.290151 3.918938 4.501593 10 H 7.168066 5.595209 7.173425 3.432090 5.637376 11 H 5.540546 4.250843 5.588351 2.516428 4.397970 12 H 8.592252 8.162105 7.224967 6.179183 4.896513 13 H 9.487158 8.633524 8.418940 6.359472 6.079087 14 C 1.086536 2.157418 2.157007 3.409066 3.411950 15 C 2.158384 1.087175 3.396812 2.161045 3.877424 16 C 2.159885 3.398111 1.087020 3.872308 2.160623 17 C 3.408072 2.146099 3.875367 1.084351 3.405957 18 C 3.410953 3.882509 2.142948 3.407437 1.082148 19 C 3.887131 3.399830 3.395896 2.152620 2.153061 20 C 7.461061 6.638298 6.510463 4.426004 4.244023 21 C 7.391471 6.180112 6.831256 3.771356 4.767815 22 C 6.218636 5.764075 5.076929 3.897877 2.801171 23 C 8.596429 7.091224 8.244337 4.611823 6.242030 24 C 6.365332 5.076477 6.156677 2.970975 4.564777 25 N 5.304496 4.591600 4.576201 2.669819 2.649168 26 N 6.128760 4.864119 5.805170 2.503266 4.037089 27 N 8.585030 7.884195 7.439051 5.717695 5.102949 28 O 6.230750 6.224414 4.709125 4.719759 2.421689 6 7 8 9 10 6 H 0.000000 7 H 1.769564 0.000000 8 H 1.769651 1.763872 0.000000 9 H 3.961021 4.272739 3.051938 0.000000 10 H 2.859090 3.820519 2.387603 1.791834 0.000000 11 H 4.185519 5.102604 3.946686 1.789145 1.770832 12 H 5.001981 3.936614 4.945073 5.241103 5.935228 13 H 3.939370 2.498122 3.808156 5.071079 5.401443 14 C 7.528891 8.382443 7.946100 5.843217 6.206698 15 C 6.452142 7.503695 7.014266 5.216172 5.220644 16 C 7.497030 8.067421 7.723202 5.481793 6.208476 17 C 5.128934 6.118030 5.658062 4.047255 4.023074 18 C 6.406751 6.807086 6.522715 4.380865 5.246733 19 C 5.096598 5.691566 5.349854 3.507255 4.032696 20 C 3.313977 2.747318 3.284102 3.457446 3.932600 21 C 2.149646 2.135876 2.173392 2.738582 2.712747 22 C 4.339178 4.139980 4.362758 3.462838 4.255467 23 C 1.097434 1.094563 1.098504 3.390304 2.753375 24 C 3.349841 4.079960 2.910108 1.099680 1.092414 25 N 4.061146 4.389171 4.141308 2.678052 3.312670 26 N 2.787324 3.428671 2.923077 2.143030 2.093254 27 N 4.043826 2.933110 3.974668 4.632583 5.137859 28 O 5.502635 5.160151 5.529928 4.481133 5.439514 11 12 13 14 15 11 H 0.000000 12 H 6.152987 0.000000 13 H 6.115359 1.739138 0.000000 14 C 4.610329 7.563174 8.419296 0.000000 15 C 3.762894 7.291677 7.887981 1.395157 0.000000 16 C 4.641017 6.712596 7.754790 1.396540 2.408971 17 C 2.735730 6.105053 6.565622 2.423287 1.394582 18 C 3.857171 5.403468 6.410886 2.427377 2.795367 19 C 2.791448 5.024354 5.700625 2.800597 2.418713 20 C 4.229346 2.036383 2.094593 6.382447 5.851033 21 C 3.364429 3.341931 2.857578 6.316507 5.539152 22 C 3.916983 2.550831 3.369930 5.154191 4.848935 23 C 4.058058 4.248236 3.141208 7.545884 6.610922 24 C 1.091844 5.385038 5.162527 5.366832 4.530002 25 N 2.633290 3.881492 4.368520 4.217978 3.719265 26 N 2.102114 4.282382 4.186356 5.068736 4.230320 27 N 5.575049 1.008390 1.004496 7.523853 7.081232 28 O 4.914698 2.518200 3.871292 5.236690 5.232594 16 17 18 19 20 16 C 0.000000 17 C 2.788373 0.000000 18 C 1.393382 2.429052 0.000000 19 C 2.414761 1.401769 1.403130 0.000000 20 C 5.768137 4.528218 4.426522 3.625096 0.000000 21 C 5.950725 4.146851 4.690616 3.579256 1.357511 22 C 4.395776 3.663171 3.041250 2.500082 1.464998 23 C 7.320566 5.230136 6.111952 4.912175 2.585030 24 C 5.226888 3.305757 4.212999 3.079891 3.418381 25 N 3.707465 2.448481 2.435753 1.417461 2.274540 26 N 4.848814 2.844531 3.710720 2.447067 2.286493 27 N 6.803890 5.799849 5.462928 4.841814 1.368334 28 O 4.252139 4.266279 2.982706 2.987745 2.417516 21 22 23 24 25 21 C 0.000000 22 C 2.288648 0.000000 23 C 1.494030 3.760805 0.000000 24 C 2.444352 3.426851 3.058789 0.000000 25 N 2.260328 1.395834 3.681112 2.381285 0.000000 26 N 1.426620 2.315448 2.523952 1.474461 1.418607 27 N 2.503704 2.431729 3.262020 4.715270 3.558428 28 O 3.476244 1.228978 4.912832 4.546726 2.352654 26 27 28 26 N 0.000000 27 N 3.638575 0.000000 28 O 3.504366 2.867595 0.000000 Framework group C1[X(C11H13N3O)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -5.131018 -0.151555 -0.423609 2 1 0 -3.679226 -1.976641 -1.299005 3 1 0 -4.088657 1.791096 0.734492 4 1 0 -1.216735 -1.846304 -1.030500 5 1 0 -1.630067 1.897306 1.033370 6 1 0 3.090536 -2.316680 -1.164601 7 1 0 4.262903 -1.096508 -0.646825 8 1 0 3.565368 -2.203183 0.536375 9 1 0 1.058761 -1.537580 2.145170 10 1 0 1.331763 -2.899272 1.012944 11 1 0 -0.310661 -2.291143 1.274615 12 1 0 3.000856 2.622920 -0.382215 13 1 0 4.228389 1.397663 -0.510701 14 6 0 -4.053133 -0.103855 -0.295353 15 6 0 -3.239519 -1.127664 -0.781468 16 6 0 -3.466924 0.984541 0.354322 17 6 0 -1.855026 -1.069422 -0.624478 18 6 0 -2.087054 1.051958 0.535783 19 6 0 -1.275576 0.019653 0.041188 20 6 0 2.272653 0.734059 -0.161355 21 6 0 2.240321 -0.623019 -0.149895 22 6 0 0.912664 1.228515 0.067040 23 6 0 3.340271 -1.611685 -0.361497 24 6 0 0.739263 -2.000843 1.200393 25 7 0 0.127775 0.085741 0.229431 26 7 0 0.906963 -1.086898 0.055571 27 7 0 3.262963 1.649259 -0.393803 28 8 0 0.533279 2.397469 0.066752 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2196638 0.4192484 0.3346896 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 980.7948166110 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -666.448220444 A.U. after 11 cycles Convg = 0.6324D-08 -V/T = 2.0095 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000825271 RMS 0.000191451 Step number 11 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.74D+00 RLast= 1.21D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00272 0.01073 0.01778 0.01853 0.01909 Eigenvalues --- 0.01920 0.01967 0.02008 0.02013 0.02021 Eigenvalues --- 0.02033 0.02130 0.02265 0.02356 0.02995 Eigenvalues --- 0.03056 0.03117 0.03171 0.03224 0.03447 Eigenvalues --- 0.04189 0.07323 0.07598 0.07682 0.08111 Eigenvalues --- 0.15822 0.15970 0.15988 0.15990 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16003 0.16020 Eigenvalues --- 0.16161 0.16277 0.16589 0.17614 0.21614 Eigenvalues --- 0.22004 0.22066 0.23471 0.23865 0.24593 Eigenvalues --- 0.24889 0.24952 0.25170 0.28260 0.34505 Eigenvalues --- 0.34545 0.34618 0.34660 0.34809 0.34982 Eigenvalues --- 0.37327 0.39814 0.40150 0.42885 0.43354 Eigenvalues --- 0.43847 0.43871 0.43908 0.44036 0.44158 Eigenvalues --- 0.44439 0.44808 0.44915 0.50487 0.53293 Eigenvalues --- 0.55136 0.60596 0.61244 0.63806 0.64484 Eigenvalues --- 0.69136 0.72214 0.975041000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 0.100 < 0.560 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.14397 -1.31290 0.02806 0.20485 -0.10426 DIIS coeff's: 0.04029 Cosine: 0.828 > 0.620 Length: 1.382 GDIIS step was calculated using 6 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.02093064 RMS(Int)= 0.00039870 Iteration 2 RMS(Cart)= 0.00042584 RMS(Int)= 0.00004936 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00004936 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05326 -0.00012 0.00075 -0.00010 0.00065 2.05391 R2 2.05446 -0.00016 0.00092 -0.00021 0.00071 2.05517 R3 2.05417 -0.00015 0.00099 -0.00020 0.00079 2.05496 R4 2.04913 -0.00011 0.00087 -0.00012 0.00075 2.04987 R5 2.04496 -0.00005 0.00057 -0.00008 0.00049 2.04546 R6 2.07385 -0.00005 -0.00039 -0.00014 -0.00052 2.07332 R7 2.06842 -0.00002 0.00003 0.00010 0.00013 2.06855 R8 2.07587 0.00003 0.00019 0.00027 0.00046 2.07633 R9 2.07809 -0.00005 0.00049 -0.00015 0.00034 2.07844 R10 2.06436 0.00004 0.00015 -0.00019 -0.00003 2.06433 R11 2.06329 0.00004 0.00030 -0.00002 0.00028 2.06357 R12 1.90558 -0.00011 0.00128 -0.00022 0.00107 1.90665 R13 1.89822 -0.00019 0.00076 -0.00016 0.00060 1.89883 R14 2.63646 0.00005 -0.00014 0.00011 -0.00003 2.63643 R15 2.63908 0.00003 0.00010 -0.00012 -0.00002 2.63905 R16 2.63538 -0.00000 0.00016 -0.00020 -0.00004 2.63534 R17 2.63311 0.00003 -0.00010 0.00005 -0.00005 2.63306 R18 2.64896 0.00010 -0.00002 0.00003 0.00001 2.64897 R19 2.65153 -0.00004 -0.00026 0.00013 -0.00013 2.65140 R20 2.67861 -0.00051 0.00102 -0.00080 0.00021 2.67883 R21 2.56532 -0.00016 0.00026 -0.00007 0.00020 2.56552 R22 2.76844 0.00079 0.00063 0.00046 0.00113 2.76958 R23 2.58578 0.00031 0.00272 0.00001 0.00273 2.58851 R24 2.82331 0.00003 0.00083 -0.00013 0.00071 2.82401 R25 2.69592 0.00071 -0.00132 0.00024 -0.00113 2.69480 R26 2.63774 0.00076 0.00370 0.00028 0.00400 2.64174 R27 2.32243 -0.00083 -0.00043 -0.00028 -0.00071 2.32172 R28 2.78633 0.00058 -0.00117 0.00035 -0.00081 2.78551 R29 2.68078 0.00071 -0.00469 -0.00063 -0.00535 2.67543 A1 2.10039 -0.00001 -0.00010 0.00014 0.00004 2.10043 A2 2.10081 -0.00005 -0.00031 -0.00002 -0.00033 2.10048 A3 2.08198 0.00006 0.00041 -0.00012 0.00029 2.08227 A4 2.09792 -0.00002 0.00011 -0.00008 0.00002 2.09795 A5 2.08028 0.00007 0.00039 -0.00005 0.00034 2.08061 A6 2.10491 -0.00006 -0.00049 0.00013 -0.00037 2.10455 A7 2.09541 -0.00002 -0.00032 -0.00009 -0.00040 2.09501 A8 2.07712 0.00008 0.00002 0.00012 0.00014 2.07726 A9 2.11061 -0.00006 0.00030 -0.00004 0.00026 2.11088 A10 2.10867 0.00004 0.00037 -0.00003 0.00034 2.10900 A11 2.08417 -0.00007 -0.00011 -0.00010 -0.00020 2.08396 A12 2.09011 0.00003 -0.00027 0.00011 -0.00016 2.08995 A13 2.11283 -0.00007 0.00143 -0.00042 0.00101 2.11384 A14 2.08585 0.00002 -0.00049 0.00020 -0.00028 2.08556 A15 2.08429 0.00005 -0.00095 0.00020 -0.00074 2.08355 A16 2.09431 -0.00002 0.00100 -0.00029 0.00071 2.09501 A17 2.10429 -0.00005 -0.00208 0.00008 -0.00200 2.10229 A18 2.08456 0.00008 0.00108 0.00021 0.00130 2.08586 A19 1.89018 0.00023 0.00081 -0.00005 0.00076 1.89094 A20 2.32856 -0.00013 0.00049 -0.00034 0.00016 2.32872 A21 2.06303 -0.00010 -0.00128 0.00034 -0.00094 2.06209 A22 2.26895 -0.00026 -0.00096 0.00002 -0.00089 2.26806 A23 1.92680 0.00006 -0.00049 0.00013 -0.00045 1.92635 A24 2.08671 0.00020 0.00138 -0.00005 0.00137 2.08808 A25 1.83777 -0.00018 -0.00255 -0.00035 -0.00288 1.83489 A26 2.22379 0.00023 0.00257 0.00038 0.00294 2.22673 A27 2.22076 -0.00004 -0.00011 0.00004 -0.00008 2.22068 A28 1.87907 -0.00001 0.00002 -0.00048 -0.00047 1.87860 A29 1.87430 0.00004 0.00083 0.00032 0.00115 1.87545 A30 1.94037 0.00000 -0.00116 -0.00023 -0.00139 1.93898 A31 1.86897 0.00007 0.00008 0.00065 0.00073 1.86970 A32 1.92415 -0.00006 -0.00071 -0.00075 -0.00146 1.92269 A33 1.97297 -0.00004 0.00098 0.00050 0.00148 1.97445 A34 1.91379 0.00001 -0.00200 0.00041 -0.00159 1.91220 A35 1.91027 -0.00000 -0.00147 0.00073 -0.00074 1.90953 A36 1.95292 -0.00005 -0.00085 0.00046 -0.00039 1.95253 A37 1.89078 -0.00003 -0.00072 0.00092 0.00020 1.89098 A38 1.89111 0.00004 0.00201 -0.00181 0.00020 1.89131 A39 1.90388 0.00003 0.00307 -0.00071 0.00236 1.90624 A40 2.18883 0.00014 0.00268 0.00102 0.00369 2.19252 A41 2.08172 -0.00001 0.00236 0.00081 0.00314 2.08486 A42 1.93225 -0.00008 0.00120 0.00039 0.00149 1.93374 A43 2.00389 -0.00012 0.00142 -0.00180 -0.00029 2.00360 A44 1.83612 -0.00004 0.00122 -0.00008 0.00122 1.83734 A45 1.93344 0.00009 0.00270 0.00095 0.00378 1.93722 A46 2.08633 0.00003 0.00053 -0.00063 -0.00038 2.08595 A47 2.04400 -0.00000 -0.00200 -0.00020 -0.00248 2.04151 A48 2.15056 -0.00006 0.00055 -0.00083 -0.00056 2.15000 D1 0.00833 0.00000 -0.00009 0.00049 0.00039 0.00872 D2 3.13717 -0.00000 -0.00008 -0.00005 -0.00013 3.13704 D3 -3.13007 -0.00001 0.00037 0.00007 0.00044 -3.12963 D4 -0.00123 -0.00001 0.00038 -0.00047 -0.00008 -0.00131 D5 -0.00104 -0.00001 -0.00018 -0.00026 -0.00044 -0.00148 D6 3.13149 -0.00000 0.00018 -0.00036 -0.00018 3.13131 D7 3.13736 0.00000 -0.00065 0.00016 -0.00049 3.13687 D8 -0.01330 0.00000 -0.00029 0.00006 -0.00023 -0.01353 D9 0.02406 -0.00002 0.00033 0.00072 0.00105 0.02510 D10 -3.14132 0.00000 0.00002 -0.00009 -0.00006 -3.14138 D11 -3.10491 -0.00001 0.00032 0.00125 0.00157 -3.10335 D12 0.01290 0.00001 0.00001 0.00044 0.00046 0.01336 D13 -0.01577 0.00000 0.00015 -0.00052 -0.00037 -0.01613 D14 -3.13470 0.00001 0.00013 0.00027 0.00041 -3.13429 D15 3.13480 0.00000 -0.00021 -0.00042 -0.00062 3.13418 D16 0.01587 0.00001 -0.00022 0.00038 0.00015 0.01602 D17 3.10790 0.00003 -0.00082 -0.00080 -0.00162 3.10628 D18 -0.04134 0.00001 -0.00049 -0.00012 -0.00061 -0.04195 D19 -0.01024 0.00001 -0.00053 -0.00001 -0.00053 -0.01078 D20 3.12370 -0.00000 -0.00020 0.00068 0.00048 3.12418 D21 -3.12327 -0.00001 0.00058 0.00039 0.00097 -3.12230 D22 0.02588 0.00000 0.00027 -0.00029 -0.00001 0.02587 D23 -0.00398 -0.00002 0.00063 -0.00040 0.00023 -0.00375 D24 -3.13802 -0.00001 0.00032 -0.00107 -0.00076 -3.13877 D25 2.40238 -0.00000 0.01230 0.00339 0.01568 2.41806 D26 -0.27899 -0.00011 -0.00523 -0.00275 -0.00797 -0.28696 D27 -0.74682 -0.00001 0.01262 0.00407 0.01668 -0.73013 D28 2.85500 -0.00012 -0.00491 -0.00207 -0.00697 2.84803 D29 3.11620 0.00006 0.00247 0.00059 0.00308 3.11929 D30 0.01669 0.00001 0.00419 -0.00223 0.00197 0.01866 D31 0.03468 0.00009 0.00177 0.00172 0.00350 0.03818 D32 -3.06483 0.00004 0.00349 -0.00110 0.00238 -3.06245 D33 0.01779 0.00007 -0.00518 0.00169 -0.00350 0.01429 D34 -3.08150 0.00002 -0.00309 0.00008 -0.00302 -3.08453 D35 3.10988 0.00004 -0.00455 0.00074 -0.00381 3.10607 D36 0.01059 -0.00000 -0.00245 -0.00087 -0.00334 0.00726 D37 3.09123 0.00005 -0.00298 0.00416 0.00117 3.09240 D38 -0.12362 -0.00046 -0.01877 -0.02232 -0.04107 -0.16469 D39 0.01435 0.00007 -0.00379 0.00538 0.00157 0.01592 D40 3.08269 -0.00044 -0.01959 -0.02109 -0.04067 3.04202 D41 -2.18087 -0.00020 -0.02961 -0.02592 -0.05553 -2.23640 D42 -0.09835 -0.00026 -0.03080 -0.02715 -0.05795 -0.15630 D43 1.99276 -0.00023 -0.03054 -0.02651 -0.05705 1.93571 D44 0.91537 -0.00015 -0.03149 -0.02287 -0.05437 0.86101 D45 2.99789 -0.00021 -0.03267 -0.02411 -0.05678 2.94111 D46 -1.19418 -0.00018 -0.03242 -0.02347 -0.05589 -1.25006 D47 -2.17403 -0.00010 -0.00706 0.00181 -0.00525 -2.17928 D48 -0.04387 -0.00009 -0.00166 0.00185 0.00022 -0.04366 D49 1.00462 -0.00013 -0.00551 -0.00067 -0.00618 0.99844 D50 3.13477 -0.00012 -0.00011 -0.00063 -0.00071 3.13406 D51 -2.76059 -0.00023 -0.01223 -0.00632 -0.01858 -2.77917 D52 -0.04606 -0.00012 0.00423 -0.00055 0.00367 -0.04239 D53 0.33879 -0.00018 -0.01423 -0.00470 -0.01895 0.31984 D54 3.05333 -0.00007 0.00223 0.00107 0.00330 3.05662 D55 1.01930 -0.00006 0.02093 0.00611 0.02697 1.04627 D56 -1.05721 0.00001 0.01594 0.00676 0.02278 -1.03443 D57 -1.09272 -0.00006 0.02260 0.00653 0.02905 -1.06367 D58 3.11396 -0.00000 0.01761 0.00717 0.02486 3.13882 D59 3.13552 -0.00007 0.02062 0.00684 0.02739 -3.12027 D60 1.05902 -0.00001 0.01564 0.00749 0.02320 1.08222 D61 2.80000 0.00027 0.01374 0.00471 0.01840 2.81840 D62 -1.30801 0.00016 0.01807 0.00301 0.02110 -1.28692 D63 0.05578 0.00013 -0.00172 -0.00073 -0.00248 0.05330 D64 2.23095 0.00001 0.00261 -0.00242 0.00022 2.23117 Item Value Threshold Converged? Maximum Force 0.000825 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.107124 0.001800 NO RMS Displacement 0.020906 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.491383 0.000000 3 H 2.489991 4.301509 0.000000 4 H 4.309117 2.481523 4.959863 0.000000 5 H 4.311031 4.965780 2.480357 4.295082 0.000000 6 H 8.529328 6.775859 8.480568 4.328710 6.690307 7 H 9.439195 8.011209 8.941536 5.536523 6.817771 8 H 9.014997 7.520348 8.647006 5.089774 6.636429 9 H 6.798895 5.835532 6.251428 3.894977 4.475898 10 H 7.173250 5.604562 7.174918 3.442547 5.635725 11 H 5.529513 4.222731 5.597071 2.487856 4.419304 12 H 8.602233 8.175520 7.228595 6.188931 4.891916 13 H 9.503069 8.657488 8.422810 6.380156 6.071709 14 C 1.086882 2.157730 2.157099 3.409333 3.412671 15 C 2.158680 1.087552 3.397172 2.161560 3.878306 16 C 2.159961 3.398593 1.087440 3.872542 2.161422 17 C 3.408198 2.146599 3.875663 1.084747 3.406384 18 C 3.411240 3.883519 2.143356 3.407995 1.082409 19 C 3.886822 3.400226 3.395884 2.152826 2.153038 20 C 7.467928 6.648548 6.512805 4.434700 4.240540 21 C 7.395810 6.188053 6.831882 3.779190 4.764313 22 C 6.224045 5.772014 5.079099 3.904544 2.798284 23 C 8.602828 7.102414 8.245573 4.622675 6.238516 24 C 6.350430 5.060277 6.147582 2.958536 4.561813 25 N 5.304321 4.590879 4.577466 2.667583 2.650474 26 N 6.128866 4.866119 5.804236 2.505731 4.034640 27 N 8.596070 7.898884 7.443999 5.729284 5.100400 28 O 6.236630 6.232346 4.711553 4.725428 2.417759 6 7 8 9 10 6 H 0.000000 7 H 1.769093 0.000000 8 H 1.770369 1.764598 0.000000 9 H 3.935298 4.313305 3.087633 0.000000 10 H 2.795848 3.811026 2.410596 1.790966 0.000000 11 H 4.128299 5.101649 3.975642 1.788947 1.771064 12 H 5.028920 3.940078 4.915291 5.249246 5.921800 13 H 3.980313 2.511252 3.764737 5.075087 5.380806 14 C 7.523096 8.377412 7.972654 5.800577 6.211157 15 C 6.446832 7.497940 7.049959 5.176906 5.227655 16 C 7.490406 8.063722 7.738837 5.442441 6.210407 17 C 5.122526 6.112324 5.693078 4.015163 4.030154 18 C 6.399282 6.804183 6.533171 4.348719 5.247588 19 C 5.088988 5.687877 5.370054 3.479410 4.035782 20 C 3.327180 2.748225 3.268331 3.465253 3.920062 21 C 2.148776 2.135206 2.174936 2.748421 2.699163 22 C 4.345822 4.139815 4.358838 3.461427 4.250813 23 C 1.097156 1.094631 1.098746 3.405616 2.734849 24 C 3.305218 4.088447 2.941061 1.099861 1.092396 25 N 4.049276 4.384904 4.152767 2.669646 3.312162 26 N 2.768001 3.424715 2.947984 2.142518 2.093012 27 N 4.070211 2.936485 3.944755 4.645255 5.124122 28 O 5.514485 5.161066 5.521281 4.475743 5.434453 11 12 13 14 15 11 H 0.000000 12 H 6.165618 0.000000 13 H 6.118956 1.739709 0.000000 14 C 4.601176 7.571851 8.433341 0.000000 15 C 3.743060 7.302554 7.907010 1.395140 0.000000 16 C 4.645047 6.717304 7.761382 1.396527 2.409148 17 C 2.718240 6.114173 6.582674 2.423001 1.394562 18 C 3.869378 5.404998 6.412815 2.427524 2.796000 19 C 2.796042 5.028807 5.708560 2.799943 2.418591 20 C 4.238136 2.036631 2.095876 6.388483 5.859305 21 C 3.364636 3.342582 2.860633 6.320130 5.545109 22 C 3.933847 2.549328 3.370170 5.159152 4.855658 23 C 4.049692 4.248892 3.144600 7.551299 6.619292 24 C 1.091993 5.386861 5.159418 5.352522 4.514667 25 N 2.647639 3.881360 4.369249 4.217456 3.718385 26 N 2.103556 4.281520 4.188300 5.068386 4.231220 27 N 5.585891 1.008955 1.004816 7.533676 7.093407 28 O 4.933127 2.519061 3.873075 5.242048 5.239333 16 17 18 19 20 16 C 0.000000 17 C 2.788248 0.000000 18 C 1.393356 2.429492 0.000000 19 C 2.414152 1.401775 1.403060 0.000000 20 C 5.771211 4.535910 4.427602 3.629094 0.000000 21 C 5.951847 4.152796 4.690422 3.581720 1.357616 22 C 4.398589 3.669696 3.042706 2.504438 1.465598 23 C 7.322621 5.238135 6.112309 4.915542 2.584931 24 C 5.216212 3.292704 4.206199 3.072546 3.419339 25 N 3.707757 2.447189 2.436710 1.417575 2.274178 26 N 4.847638 2.845785 3.709412 2.446970 2.285728 27 N 6.809878 5.810587 5.466078 4.847982 1.369778 28 O 4.255302 4.272158 2.984016 2.991295 2.419475 21 22 23 24 25 21 C 0.000000 22 C 2.289854 0.000000 23 C 1.494404 3.762175 0.000000 24 C 2.443262 3.429700 3.056389 0.000000 25 N 2.258658 1.397949 3.679883 2.381717 0.000000 26 N 1.426024 2.316036 2.524776 1.474030 1.415774 27 N 2.505214 2.432790 3.262553 4.718152 3.559727 28 O 3.477766 1.228602 4.914710 4.548503 2.354200 26 27 28 26 N 0.000000 27 N 3.639213 0.000000 28 O 3.504181 2.870717 0.000000 Framework group C1[X(C11H13N3O)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -5.134692 -0.148174 -0.405342 2 1 0 -3.689535 -1.977359 -1.284315 3 1 0 -4.084482 1.797783 0.739369 4 1 0 -1.224319 -1.846561 -1.032202 5 1 0 -1.622683 1.903761 1.023064 6 1 0 3.073620 -2.355306 -1.113592 7 1 0 4.251503 -1.108280 -0.680917 8 1 0 3.596712 -2.169638 0.567511 9 1 0 1.015693 -1.535336 2.138970 10 1 0 1.340058 -2.890348 1.013674 11 1 0 -0.319391 -2.313538 1.237702 12 1 0 3.010369 2.618678 -0.374995 13 1 0 4.242327 1.393439 -0.462494 14 6 0 -4.055642 -0.100905 -0.283974 15 6 0 -3.245863 -1.126907 -0.771817 16 6 0 -3.464928 0.989337 0.358457 17 6 0 -1.860424 -1.068691 -0.623588 18 6 0 -2.084022 1.056861 0.531601 19 6 0 -1.276691 0.022209 0.035325 20 6 0 2.277224 0.730897 -0.159008 21 6 0 2.241131 -0.626185 -0.146979 22 6 0 0.916893 1.230426 0.059962 23 6 0 3.341585 -1.617194 -0.347342 24 6 0 0.726367 -2.003330 1.186622 25 7 0 0.128248 0.086355 0.212946 26 7 0 0.905144 -1.085544 0.047117 27 7 0 3.272373 1.644396 -0.385925 28 8 0 0.538836 2.399415 0.059880 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2218675 0.4189859 0.3341001 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 980.6760270764 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -666.448319324 A.U. after 12 cycles Convg = 0.3881D-08 -V/T = 2.0096 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001722004 RMS 0.000267972 Step number 12 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.99D+00 RLast= 1.70D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00106 0.00798 0.01844 0.01852 0.01908 Eigenvalues --- 0.01921 0.01967 0.02007 0.02012 0.02021 Eigenvalues --- 0.02033 0.02118 0.02246 0.02350 0.03008 Eigenvalues --- 0.03024 0.03101 0.03157 0.03188 0.03909 Eigenvalues --- 0.04298 0.07319 0.07613 0.07680 0.08107 Eigenvalues --- 0.15835 0.15977 0.15992 0.15996 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16005 0.16013 Eigenvalues --- 0.16213 0.16356 0.16716 0.17634 0.21672 Eigenvalues --- 0.22009 0.22031 0.23590 0.23974 0.24866 Eigenvalues --- 0.24905 0.25060 0.25323 0.28577 0.34518 Eigenvalues --- 0.34542 0.34618 0.34660 0.34811 0.34990 Eigenvalues --- 0.37396 0.39801 0.40150 0.42515 0.43208 Eigenvalues --- 0.43846 0.43871 0.43907 0.44036 0.44146 Eigenvalues --- 0.44435 0.44848 0.45761 0.49671 0.53442 Eigenvalues --- 0.55266 0.60209 0.61292 0.62264 0.65119 Eigenvalues --- 0.69257 0.91204 0.975111000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 0.598 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.57321 -1.57321 Cosine: 0.598 > 0.500 Length: 1.675 GDIIS step was calculated using 2 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.05223166 RMS(Int)= 0.00291365 Iteration 2 RMS(Cart)= 0.00302978 RMS(Int)= 0.00051749 Iteration 3 RMS(Cart)= 0.00000999 RMS(Int)= 0.00051744 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051744 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05391 -0.00036 0.00103 0.00023 0.00126 2.05516 R2 2.05517 -0.00042 0.00112 0.00026 0.00137 2.05655 R3 2.05496 -0.00043 0.00125 0.00026 0.00151 2.05648 R4 2.04987 -0.00036 0.00118 0.00033 0.00151 2.05139 R5 2.04546 -0.00025 0.00078 0.00017 0.00094 2.04640 R6 2.07332 -0.00004 -0.00083 -0.00058 -0.00140 2.07192 R7 2.06855 0.00002 0.00020 0.00043 0.00063 2.06918 R8 2.07633 -0.00000 0.00072 0.00036 0.00108 2.07741 R9 2.07844 -0.00013 0.00054 0.00009 0.00063 2.07906 R10 2.06433 0.00002 -0.00005 -0.00017 -0.00022 2.06411 R11 2.06357 -0.00006 0.00044 0.00005 0.00049 2.06406 R12 1.90665 -0.00058 0.00168 0.00045 0.00213 1.90877 R13 1.89883 -0.00047 0.00095 0.00035 0.00130 1.90013 R14 2.63643 0.00006 -0.00005 -0.00001 -0.00006 2.63637 R15 2.63905 0.00003 -0.00004 0.00005 0.00001 2.63906 R16 2.63534 -0.00002 -0.00006 -0.00008 -0.00014 2.63520 R17 2.63306 0.00005 -0.00008 -0.00001 -0.00008 2.63298 R18 2.64897 0.00021 0.00002 0.00020 0.00022 2.64919 R19 2.65140 0.00000 -0.00021 0.00001 -0.00020 2.65120 R20 2.67883 -0.00094 0.00034 -0.00073 -0.00039 2.67844 R21 2.56552 -0.00029 0.00031 -0.00032 -0.00011 2.56541 R22 2.76958 0.00043 0.00178 0.00082 0.00256 2.77214 R23 2.58851 -0.00064 0.00429 0.00122 0.00552 2.59402 R24 2.82401 -0.00019 0.00111 0.00023 0.00135 2.82536 R25 2.69480 0.00061 -0.00177 0.00022 -0.00157 2.69322 R26 2.64174 -0.00061 0.00629 0.00137 0.00774 2.64948 R27 2.32172 -0.00054 -0.00112 -0.00039 -0.00151 2.32021 R28 2.78551 0.00074 -0.00128 0.00052 -0.00077 2.78475 R29 2.67543 0.00172 -0.00842 -0.00227 -0.01060 2.66483 A1 2.10043 -0.00001 0.00006 -0.00001 0.00005 2.10048 A2 2.10048 -0.00001 -0.00052 0.00002 -0.00050 2.09998 A3 2.08227 0.00002 0.00045 -0.00001 0.00044 2.08272 A4 2.09795 -0.00003 0.00004 0.00003 0.00007 2.09801 A5 2.08061 0.00004 0.00053 0.00011 0.00064 2.08126 A6 2.10455 -0.00001 -0.00058 -0.00014 -0.00071 2.10383 A7 2.09501 0.00000 -0.00063 -0.00010 -0.00073 2.09429 A8 2.07726 0.00006 0.00022 -0.00014 0.00008 2.07734 A9 2.11088 -0.00006 0.00041 0.00023 0.00065 2.11153 A10 2.10900 -0.00004 0.00053 0.00001 0.00054 2.10954 A11 2.08396 -0.00005 -0.00032 -0.00013 -0.00045 2.08351 A12 2.08995 0.00009 -0.00025 0.00011 -0.00013 2.08982 A13 2.11384 -0.00020 0.00159 0.00020 0.00180 2.11564 A14 2.08556 0.00004 -0.00045 0.00006 -0.00039 2.08517 A15 2.08355 0.00016 -0.00117 -0.00025 -0.00142 2.08212 A16 2.09501 -0.00019 0.00111 0.00005 0.00116 2.09618 A17 2.10229 0.00029 -0.00314 -0.00093 -0.00407 2.09822 A18 2.08586 -0.00010 0.00204 0.00088 0.00291 2.08877 A19 1.89094 0.00022 0.00120 0.00019 0.00136 1.89229 A20 2.32872 -0.00039 0.00025 -0.00082 -0.00056 2.32817 A21 2.06209 0.00017 -0.00148 0.00048 -0.00098 2.06111 A22 2.26806 -0.00016 -0.00140 -0.00086 -0.00226 2.26580 A23 1.92635 -0.00000 -0.00070 0.00033 -0.00039 1.92596 A24 2.08808 0.00016 0.00216 0.00062 0.00279 2.09087 A25 1.83489 0.00027 -0.00453 -0.00145 -0.00583 1.82906 A26 2.22673 -0.00018 0.00463 0.00096 0.00551 2.23224 A27 2.22068 -0.00008 -0.00013 0.00037 0.00017 2.22085 A28 1.87860 -0.00005 -0.00073 -0.00100 -0.00176 1.87684 A29 1.87545 0.00003 0.00181 0.00106 0.00287 1.87832 A30 1.93898 0.00002 -0.00218 -0.00158 -0.00377 1.93521 A31 1.86970 0.00009 0.00115 0.00100 0.00216 1.87186 A32 1.92269 -0.00003 -0.00230 -0.00115 -0.00346 1.91923 A33 1.97445 -0.00007 0.00232 0.00167 0.00400 1.97845 A34 1.91220 0.00013 -0.00249 -0.00047 -0.00297 1.90923 A35 1.90953 0.00006 -0.00116 0.00003 -0.00114 1.90839 A36 1.95253 -0.00010 -0.00061 -0.00094 -0.00155 1.95098 A37 1.89098 0.00004 0.00031 0.00045 0.00075 1.89172 A38 1.89131 -0.00012 0.00031 -0.00095 -0.00064 1.89067 A39 1.90624 -0.00002 0.00371 0.00193 0.00564 1.91187 A40 2.19252 0.00004 0.00581 0.00262 0.00783 2.20035 A41 2.08486 0.00015 0.00495 0.00104 0.00534 2.09020 A42 1.93374 -0.00020 0.00235 0.00141 0.00349 1.93723 A43 2.00360 -0.00006 -0.00045 -0.00262 -0.00313 2.00047 A44 1.83734 -0.00029 0.00191 -0.00030 0.00173 1.83908 A45 1.93722 0.00024 0.00595 0.00020 0.00609 1.94331 A46 2.08595 -0.00006 -0.00060 -0.00245 -0.00660 2.07935 A47 2.04151 0.00013 -0.00391 -0.00266 -0.01000 2.03151 A48 2.15000 -0.00017 -0.00088 -0.00280 -0.00711 2.14290 D1 0.00872 -0.00000 0.00062 -0.00017 0.00044 0.00916 D2 3.13704 0.00000 -0.00021 0.00015 -0.00006 3.13698 D3 -3.12963 0.00000 0.00069 0.00014 0.00083 -3.12880 D4 -0.00131 0.00000 -0.00013 0.00046 0.00033 -0.00098 D5 -0.00148 0.00000 -0.00070 -0.00007 -0.00077 -0.00225 D6 3.13131 0.00000 -0.00029 0.00016 -0.00013 3.13117 D7 3.13687 -0.00000 -0.00077 -0.00039 -0.00116 3.13571 D8 -0.01353 -0.00000 -0.00036 -0.00016 -0.00052 -0.01405 D9 0.02510 -0.00001 0.00165 0.00060 0.00224 0.02735 D10 -3.14138 0.00001 -0.00010 0.00028 0.00018 -3.14120 D11 -3.10335 -0.00001 0.00247 0.00028 0.00275 -3.10060 D12 0.01336 0.00000 0.00072 -0.00003 0.00068 0.01404 D13 -0.01613 0.00001 -0.00058 0.00017 -0.00040 -0.01654 D14 -3.13429 -0.00001 0.00064 -0.00034 0.00030 -3.13400 D15 3.13418 0.00001 -0.00098 -0.00005 -0.00103 3.13315 D16 0.01602 -0.00001 0.00024 -0.00057 -0.00033 0.01568 D17 3.10628 0.00000 -0.00255 -0.00101 -0.00356 3.10273 D18 -0.04195 0.00001 -0.00096 -0.00055 -0.00151 -0.04346 D19 -0.01078 -0.00001 -0.00084 -0.00070 -0.00154 -0.01232 D20 3.12418 -0.00000 0.00075 -0.00024 0.00050 3.12468 D21 -3.12230 0.00000 0.00153 0.00049 0.00202 -3.12028 D22 0.02587 -0.00001 -0.00002 0.00004 0.00001 0.02588 D23 -0.00375 0.00001 0.00036 0.00100 0.00136 -0.00239 D24 -3.13877 0.00000 -0.00119 0.00055 -0.00065 -3.13942 D25 2.41806 -0.00017 0.02467 0.01037 0.03514 2.45320 D26 -0.28696 -0.00010 -0.01254 -0.00460 -0.01724 -0.30421 D27 -0.73013 -0.00015 0.02625 0.01083 0.03717 -0.69296 D28 2.84803 -0.00008 -0.01097 -0.00415 -0.01521 2.83281 D29 3.11929 0.00003 0.00485 0.00274 0.00761 3.12690 D30 0.01866 -0.00005 0.00309 0.00015 0.00328 0.02193 D31 0.03818 0.00009 0.00551 0.00581 0.01133 0.04951 D32 -3.06245 -0.00000 0.00375 0.00322 0.00700 -3.05545 D33 0.01429 0.00010 -0.00551 -0.00226 -0.00774 0.00655 D34 -3.08453 0.00009 -0.00476 0.00068 -0.00407 -3.08860 D35 3.10607 0.00003 -0.00599 -0.00484 -0.01080 3.09527 D36 0.00726 0.00003 -0.00525 -0.00190 -0.00714 0.00012 D37 3.09240 0.00031 0.00184 0.01616 0.01761 3.11001 D38 -0.16469 -0.00072 -0.06461 -0.06358 -0.12779 -0.29249 D39 0.01592 0.00037 0.00247 0.01948 0.02155 0.03748 D40 3.04202 -0.00066 -0.06398 -0.06026 -0.12385 2.91817 D41 -2.23640 -0.00019 -0.08736 -0.06103 -0.14839 -2.38479 D42 -0.15630 -0.00025 -0.09116 -0.06402 -0.15517 -0.31147 D43 1.93571 -0.00020 -0.08975 -0.06243 -0.15218 1.78353 D44 0.86101 -0.00010 -0.08553 -0.05824 -0.14378 0.71722 D45 2.94111 -0.00016 -0.08933 -0.06123 -0.15056 2.79055 D46 -1.25006 -0.00011 -0.08792 -0.05964 -0.14757 -1.39764 D47 -2.17928 -0.00004 -0.00826 0.00354 -0.00471 -2.18400 D48 -0.04366 0.00002 0.00034 0.00196 0.00228 -0.04137 D49 0.99844 -0.00011 -0.00972 0.00129 -0.00842 0.99001 D50 3.13406 -0.00005 -0.00112 -0.00029 -0.00142 3.13264 D51 -2.77917 -0.00009 -0.02923 -0.01026 -0.03955 -2.81872 D52 -0.04239 -0.00009 0.00578 0.00351 0.00928 -0.03311 D53 0.31984 -0.00009 -0.02982 -0.01317 -0.04300 0.27683 D54 3.05662 -0.00008 0.00519 0.00060 0.00582 3.06245 D55 1.04627 -0.00024 0.04242 0.01980 0.06226 1.10853 D56 -1.03443 0.00000 0.03583 0.02187 0.05766 -0.97677 D57 -1.06367 -0.00026 0.04571 0.02161 0.06736 -0.99631 D58 3.13882 -0.00002 0.03912 0.02368 0.06276 -3.08161 D59 -3.12027 -0.00023 0.04309 0.02053 0.06366 -3.05661 D60 1.08222 0.00000 0.03650 0.02261 0.05906 1.14128 D61 2.81840 0.00003 0.02895 0.00979 0.03868 2.85708 D62 -1.28692 -0.00009 0.03319 0.00649 0.03964 -1.24727 D63 0.05330 0.00005 -0.00390 -0.00343 -0.00734 0.04596 D64 2.23117 -0.00007 0.00034 -0.00673 -0.00637 2.22480 Item Value Threshold Converged? Maximum Force 0.001722 0.000450 NO RMS Force 0.000268 0.000300 YES Maximum Displacement 0.269410 0.001800 NO RMS Displacement 0.052114 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.492167 0.000000 3 H 2.489578 4.302526 0.000000 4 H 4.310474 2.483345 4.960989 0.000000 5 H 4.312787 4.968265 2.482715 4.295843 0.000000 6 H 8.510506 6.759889 8.459916 4.310110 6.666926 7 H 9.415845 7.978545 8.931145 5.501284 6.813885 8 H 9.087996 7.628621 8.677829 5.200844 6.638452 9 H 6.697283 5.750322 6.159751 3.843072 4.412568 10 H 7.187913 5.633054 7.176376 3.474645 5.627979 11 H 5.515636 4.172893 5.623056 2.436416 4.470088 12 H 8.622044 8.203198 7.233188 6.208850 4.877676 13 H 9.531623 8.706569 8.422102 6.424182 6.046086 14 C 1.087546 2.158346 2.157322 3.409813 3.414098 15 C 2.159236 1.088279 3.397841 2.162483 3.880068 16 C 2.160212 3.399501 1.088241 3.872882 2.162869 17 C 3.408399 2.147529 3.876079 1.085547 3.407285 18 C 3.411941 3.885533 2.144026 3.409085 1.082907 19 C 3.886438 3.401143 3.395819 2.153313 2.153115 20 C 7.481622 6.668976 6.517049 4.452227 4.233247 21 C 7.403145 6.202504 6.831869 3.793956 4.756862 22 C 6.235415 5.788504 5.083281 3.918523 2.791974 23 C 8.613939 7.123168 8.246470 4.643577 6.230882 24 C 6.319873 5.029190 6.126973 2.936842 4.553672 25 N 5.303756 4.589022 4.579717 2.662830 2.653405 26 N 6.127586 4.868438 5.801189 2.509494 4.029679 27 N 8.618831 7.928295 7.454586 5.752263 5.096035 28 O 6.249926 6.249421 4.717286 4.737525 2.409880 6 7 8 9 10 6 H 0.000000 7 H 1.767624 0.000000 8 H 1.772095 1.766729 0.000000 9 H 3.863467 4.405846 3.191007 0.000000 10 H 2.638628 3.783386 2.480832 1.789262 0.000000 11 H 3.983924 5.087647 4.059003 1.788711 1.771658 12 H 5.093635 3.960980 4.826561 5.251579 5.879526 13 H 4.079815 2.574830 3.638136 5.065758 5.320644 14 C 7.502633 8.354458 8.041177 5.703068 6.223920 15 C 6.427711 7.469518 7.140060 5.088660 5.248867 16 C 7.468599 8.048586 7.780828 5.350316 6.214349 17 C 5.102140 6.084803 5.781172 3.942920 4.051279 18 C 6.376667 6.793444 6.562408 4.272020 5.247696 19 C 5.066463 5.671272 5.422320 3.413529 4.042935 20 C 3.358731 2.757148 3.223629 3.476885 3.886034 21 C 2.146149 2.133590 2.178784 2.769534 2.665636 22 C 4.360816 4.141606 4.346120 3.450085 4.234552 23 C 1.096414 1.094964 1.099317 3.442468 2.692218 24 C 3.191647 4.102054 3.029879 1.100194 1.092278 25 N 4.020268 4.371441 4.184411 2.646409 3.309010 26 N 2.720071 3.408979 3.013852 2.141326 2.092105 27 N 4.132496 2.956969 3.858997 4.667486 5.086106 28 O 5.541296 5.166387 5.495545 4.455142 5.417250 11 12 13 14 15 11 H 0.000000 12 H 6.186436 0.000000 13 H 6.116922 1.737919 0.000000 14 C 4.591554 7.588635 8.457956 0.000000 15 C 3.711493 7.324284 7.944203 1.395109 0.000000 16 C 4.662055 6.724599 7.767901 1.396530 2.409438 17 C 2.691719 6.131853 6.616171 2.422419 1.394489 18 C 3.902792 5.404500 6.408691 2.427934 2.797286 19 C 2.814102 5.035047 5.719699 2.798895 2.418534 20 C 4.255730 2.034068 2.095205 6.400494 5.875731 21 C 3.363604 3.341063 2.865613 6.326131 5.555698 22 C 3.970687 2.542878 3.365139 5.169565 4.869602 23 C 4.028569 4.247874 3.153344 7.560622 6.634546 24 C 1.092253 5.381154 5.140774 5.323234 4.484674 25 N 2.681722 3.877554 4.365795 4.216225 3.716294 26 N 2.107462 4.277302 4.190085 5.066319 4.231509 27 N 5.607166 1.010079 1.005506 7.553907 7.117887 28 O 4.974545 2.517575 3.870172 5.254142 5.253929 16 17 18 19 20 16 C 0.000000 17 C 2.787863 0.000000 18 C 1.393312 2.430315 0.000000 19 C 2.413019 1.401890 1.402953 0.000000 20 C 5.777057 4.551145 4.429234 3.636542 0.000000 21 C 5.952896 4.163522 4.689018 3.585483 1.357556 22 C 4.404281 3.683134 3.045235 2.512914 1.466953 23 C 7.325285 5.252978 6.111879 4.921144 2.584167 24 C 5.193119 3.267857 4.190909 3.057250 3.418083 25 N 3.708137 2.444256 2.438508 1.417368 2.273385 26 N 4.844128 2.846959 3.706039 2.445749 2.284677 27 N 6.822457 5.831969 5.472668 4.860165 1.372697 28 O 4.262651 4.284673 2.986967 2.998662 2.423256 21 22 23 24 25 21 C 0.000000 22 C 2.292046 0.000000 23 C 1.495116 3.764597 0.000000 24 C 2.439775 3.432223 3.051311 0.000000 25 N 2.255040 1.402046 3.677226 2.381762 0.000000 26 N 1.425191 2.317558 2.526726 1.473625 1.410167 27 N 2.507543 2.435726 3.261990 4.720575 3.562522 28 O 3.480377 1.227802 4.917849 4.548968 2.357318 26 27 28 26 N 0.000000 27 N 3.640763 0.000000 28 O 3.504099 2.877756 0.000000 Framework group C1[X(C11H13N3O)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -5.141972 -0.142682 -0.364754 2 1 0 -3.710609 -1.980096 -1.251325 3 1 0 -4.075233 1.811250 0.749793 4 1 0 -1.240209 -1.847504 -1.035583 5 1 0 -1.607384 1.918024 0.999177 6 1 0 3.027550 -2.447449 -0.977671 7 1 0 4.210645 -1.148708 -0.782598 8 1 0 3.682757 -2.075010 0.626172 9 1 0 0.921182 -1.518489 2.125009 10 1 0 1.364484 -2.861231 1.028658 11 1 0 -0.330041 -2.362466 1.164993 12 1 0 3.029832 2.607038 -0.347380 13 1 0 4.266243 1.385802 -0.332137 14 6 0 -4.060621 -0.095742 -0.258774 15 6 0 -3.258770 -1.126074 -0.750487 16 6 0 -3.460436 0.998912 0.367171 17 6 0 -1.871485 -1.067399 -0.621653 18 6 0 -2.077378 1.067450 0.521352 19 6 0 -1.278593 0.027761 0.022086 20 6 0 2.286378 0.723504 -0.155000 21 6 0 2.241568 -0.633258 -0.142868 22 6 0 0.925744 1.234041 0.044950 23 6 0 3.342608 -1.629213 -0.319377 24 6 0 0.701532 -2.003487 1.162223 25 7 0 0.129016 0.087933 0.176839 26 7 0 0.900203 -1.083318 0.028473 27 7 0 3.292176 1.631951 -0.372700 28 8 0 0.551215 2.403324 0.043952 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2268864 0.4184790 0.3330376 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 980.5283448663 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -666.448510723 A.U. after 13 cycles Convg = 0.4116D-08 -V/T = 2.0096 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003983443 RMS 0.000642088 Step number 13 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.55D+00 RLast= 4.49D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00047 0.00749 0.01847 0.01853 0.01908 Eigenvalues --- 0.01921 0.01967 0.02007 0.02012 0.02021 Eigenvalues --- 0.02033 0.02118 0.02242 0.02378 0.02999 Eigenvalues --- 0.03036 0.03079 0.03135 0.03189 0.03824 Eigenvalues --- 0.05345 0.07299 0.07668 0.07691 0.08086 Eigenvalues --- 0.15835 0.15991 0.15995 0.15995 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16010 0.16031 Eigenvalues --- 0.16220 0.16398 0.16713 0.17676 0.21720 Eigenvalues --- 0.22009 0.22043 0.23604 0.24203 0.24873 Eigenvalues --- 0.24936 0.25065 0.25965 0.29187 0.34524 Eigenvalues --- 0.34541 0.34618 0.34667 0.34825 0.35014 Eigenvalues --- 0.37424 0.39804 0.40154 0.42455 0.43206 Eigenvalues --- 0.43846 0.43871 0.43906 0.44036 0.44145 Eigenvalues --- 0.44435 0.44848 0.45895 0.49729 0.53714 Eigenvalues --- 0.55528 0.60026 0.61304 0.62333 0.65128 Eigenvalues --- 0.69662 0.96442 1.030801000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 0.810 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.08722 -0.08722 Cosine: 0.810 > 0.500 Length: 1.270 GDIIS step was calculated using 2 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.05076277 RMS(Int)= 0.00310438 Iteration 2 RMS(Cart)= 0.00315383 RMS(Int)= 0.00086609 Iteration 3 RMS(Cart)= 0.00001032 RMS(Int)= 0.00086605 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00086605 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05516 -0.00081 0.00011 0.00087 0.00098 2.05614 R2 2.05655 -0.00092 0.00012 0.00093 0.00105 2.05760 R3 2.05648 -0.00097 0.00013 0.00103 0.00116 2.05764 R4 2.05139 -0.00088 0.00013 0.00114 0.00127 2.05266 R5 2.04640 -0.00062 0.00008 0.00079 0.00087 2.04726 R6 2.07192 -0.00002 -0.00012 -0.00134 -0.00147 2.07046 R7 2.06918 0.00016 0.00005 0.00093 0.00099 2.07017 R8 2.07741 -0.00015 0.00009 0.00063 0.00072 2.07813 R9 2.07906 -0.00033 0.00005 0.00030 0.00035 2.07942 R10 2.06411 -0.00000 -0.00002 -0.00017 -0.00019 2.06391 R11 2.06406 -0.00025 0.00004 0.00015 0.00019 2.06425 R12 1.90877 -0.00119 0.00019 0.00206 0.00224 1.91102 R13 1.90013 -0.00075 0.00011 0.00150 0.00161 1.90174 R14 2.63637 0.00010 -0.00000 0.00005 0.00004 2.63642 R15 2.63906 -0.00003 0.00000 -0.00000 -0.00000 2.63906 R16 2.63520 -0.00005 -0.00001 -0.00017 -0.00018 2.63502 R17 2.63298 0.00009 -0.00001 -0.00008 -0.00008 2.63290 R18 2.64919 0.00040 0.00002 0.00029 0.00031 2.64950 R19 2.65120 0.00010 -0.00002 -0.00024 -0.00026 2.65094 R20 2.67844 -0.00147 -0.00003 -0.00103 -0.00106 2.67738 R21 2.56541 -0.00057 -0.00001 -0.00052 -0.00061 2.56480 R22 2.77214 -0.00038 0.00022 0.00224 0.00243 2.77457 R23 2.59402 -0.00170 0.00048 0.00588 0.00637 2.60039 R24 2.82536 -0.00056 0.00012 0.00110 0.00122 2.82658 R25 2.69322 0.00034 -0.00014 -0.00117 -0.00133 2.69189 R26 2.64948 -0.00314 0.00068 0.00647 0.00721 2.65669 R27 2.32021 0.00009 -0.00013 -0.00139 -0.00152 2.31869 R28 2.78475 0.00119 -0.00007 0.00034 0.00027 2.78502 R29 2.66483 0.00398 -0.00092 -0.00649 -0.00735 2.65748 A1 2.10048 0.00002 0.00000 -0.00002 -0.00002 2.10046 A2 2.09998 0.00005 -0.00004 -0.00047 -0.00051 2.09947 A3 2.08272 -0.00007 0.00004 0.00049 0.00053 2.08325 A4 2.09801 -0.00006 0.00001 -0.00002 -0.00002 2.09800 A5 2.08126 -0.00002 0.00006 0.00065 0.00070 2.08196 A6 2.10383 0.00009 -0.00006 -0.00063 -0.00069 2.10314 A7 2.09429 0.00006 -0.00006 -0.00052 -0.00058 2.09371 A8 2.07734 0.00004 0.00001 0.00028 0.00029 2.07763 A9 2.11153 -0.00010 0.00006 0.00024 0.00030 2.11183 A10 2.10954 -0.00021 0.00005 0.00041 0.00046 2.11000 A11 2.08351 0.00002 -0.00004 -0.00041 -0.00045 2.08306 A12 2.08982 0.00018 -0.00001 -0.00003 -0.00004 2.08978 A13 2.11564 -0.00044 0.00016 0.00107 0.00123 2.11686 A14 2.08517 0.00004 -0.00003 -0.00029 -0.00032 2.08485 A15 2.08212 0.00040 -0.00012 -0.00080 -0.00092 2.08120 A16 2.09618 -0.00050 0.00010 0.00071 0.00081 2.09699 A17 2.09822 0.00103 -0.00035 -0.00259 -0.00294 2.09528 A18 2.08877 -0.00053 0.00025 0.00189 0.00214 2.09092 A19 1.89229 0.00024 0.00012 0.00125 0.00135 1.89364 A20 2.32817 -0.00121 -0.00005 -0.00295 -0.00300 2.32517 A21 2.06111 0.00096 -0.00009 0.00139 0.00131 2.06242 A22 2.26580 -0.00022 -0.00020 -0.00335 -0.00355 2.26225 A23 1.92596 -0.00008 -0.00003 0.00015 0.00010 1.92606 A24 2.09087 0.00030 0.00024 0.00340 0.00364 2.09451 A25 1.82906 0.00120 -0.00051 -0.00454 -0.00494 1.82412 A26 2.23224 -0.00094 0.00048 0.00486 0.00528 2.23753 A27 2.22085 -0.00026 0.00001 -0.00041 -0.00045 2.22040 A28 1.87684 -0.00005 -0.00015 -0.00120 -0.00136 1.87548 A29 1.87832 0.00001 0.00025 0.00250 0.00275 1.88107 A30 1.93521 0.00022 -0.00033 -0.00163 -0.00197 1.93324 A31 1.87186 0.00018 0.00019 0.00229 0.00248 1.87433 A32 1.91923 -0.00005 -0.00030 -0.00361 -0.00392 1.91531 A33 1.97845 -0.00030 0.00035 0.00174 0.00209 1.98054 A34 1.90923 0.00028 -0.00026 -0.00242 -0.00268 1.90655 A35 1.90839 0.00017 -0.00010 -0.00127 -0.00137 1.90702 A36 1.95098 -0.00021 -0.00014 -0.00117 -0.00131 1.94967 A37 1.89172 0.00013 0.00007 0.00058 0.00063 1.89236 A38 1.89067 -0.00020 -0.00006 0.00017 0.00011 1.89078 A39 1.91187 -0.00017 0.00049 0.00417 0.00466 1.91654 A40 2.20035 -0.00020 0.00068 0.00639 0.00661 2.20696 A41 2.09020 0.00070 0.00047 0.00478 0.00476 2.09497 A42 1.93723 -0.00058 0.00030 0.00241 0.00251 1.93975 A43 2.00047 0.00010 -0.00027 -0.00168 -0.00199 1.99847 A44 1.83908 -0.00077 0.00015 0.00093 0.00117 1.84025 A45 1.94331 0.00061 0.00053 0.00606 0.00654 1.94985 A46 2.07935 -0.00027 -0.00058 -0.01236 -0.01911 2.06024 A47 2.03151 0.00025 -0.00087 -0.01490 -0.02137 2.01015 A48 2.14290 -0.00057 -0.00062 -0.01387 -0.02000 2.12290 D1 0.00916 0.00000 0.00004 0.00044 0.00048 0.00964 D2 3.13698 0.00000 -0.00001 -0.00035 -0.00036 3.13662 D3 -3.12880 0.00002 0.00007 0.00083 0.00091 -3.12789 D4 -0.00098 0.00002 0.00003 0.00004 0.00007 -0.00091 D5 -0.00225 0.00002 -0.00007 -0.00053 -0.00060 -0.00285 D6 3.13117 0.00002 -0.00001 -0.00005 -0.00006 3.13111 D7 3.13571 -0.00001 -0.00010 -0.00092 -0.00103 3.13468 D8 -0.01405 -0.00001 -0.00005 -0.00044 -0.00048 -0.01453 D9 0.02735 0.00001 0.00020 0.00126 0.00145 0.02880 D10 -3.14120 0.00001 0.00002 0.00004 0.00006 -3.14114 D11 -3.10060 0.00001 0.00024 0.00205 0.00229 -3.09831 D12 0.01404 0.00001 0.00006 0.00083 0.00089 0.01493 D13 -0.01654 0.00001 -0.00004 -0.00040 -0.00043 -0.01697 D14 -3.13400 -0.00003 0.00003 0.00042 0.00045 -3.13355 D15 3.13315 0.00001 -0.00009 -0.00088 -0.00097 3.13218 D16 0.01568 -0.00003 -0.00003 -0.00006 -0.00009 0.01560 D17 3.10273 -0.00005 -0.00031 -0.00251 -0.00282 3.09990 D18 -0.04346 0.00002 -0.00013 0.00009 -0.00004 -0.04350 D19 -0.01232 -0.00005 -0.00013 -0.00133 -0.00146 -0.01378 D20 3.12468 0.00002 0.00004 0.00128 0.00132 3.12600 D21 -3.12028 0.00003 0.00018 0.00172 0.00190 -3.11838 D22 0.02588 -0.00005 0.00000 -0.00086 -0.00086 0.02502 D23 -0.00239 0.00006 0.00012 0.00094 0.00106 -0.00133 D24 -3.13942 -0.00001 -0.00006 -0.00164 -0.00170 -3.14112 D25 2.45320 -0.00050 0.00307 0.02266 0.02579 2.47899 D26 -0.30421 -0.00010 -0.00150 -0.02320 -0.02477 -0.32898 D27 -0.69296 -0.00043 0.00324 0.02525 0.02856 -0.66441 D28 2.83281 -0.00003 -0.00133 -0.02061 -0.02200 2.81081 D29 3.12690 -0.00007 0.00066 0.00938 0.01005 3.13694 D30 0.02193 -0.00023 0.00029 0.00277 0.00308 0.02501 D31 0.04951 0.00007 0.00099 0.01542 0.01640 0.06591 D32 -3.05545 -0.00009 0.00061 0.00881 0.00943 -3.04602 D33 0.00655 0.00018 -0.00067 -0.00568 -0.00634 0.00021 D34 -3.08860 0.00015 -0.00036 -0.00361 -0.00396 -3.09256 D35 3.09527 -0.00003 -0.00094 -0.01083 -0.01177 3.08350 D36 0.00012 -0.00006 -0.00062 -0.00877 -0.00940 -0.00928 D37 3.11001 0.00108 0.00154 0.03510 0.03546 -3.13772 D38 -0.29249 -0.00153 -0.01115 -0.14553 -0.15550 -0.44799 D39 0.03748 0.00126 0.00188 0.04161 0.04231 0.07979 D40 2.91817 -0.00134 -0.01080 -0.13901 -0.14865 2.76952 D41 -2.38479 -0.00013 -0.01294 -0.13155 -0.14449 -2.52928 D42 -0.31147 -0.00009 -0.01353 -0.13634 -0.14987 -0.46133 D43 1.78353 -0.00010 -0.01327 -0.13482 -0.14809 1.63544 D44 0.71722 0.00003 -0.01254 -0.12448 -0.13703 0.58019 D45 2.79055 0.00007 -0.01313 -0.12927 -0.14240 2.64815 D46 -1.39764 0.00007 -0.01287 -0.12775 -0.14063 -1.53826 D47 -2.18400 -0.00002 -0.00041 -0.00614 -0.00654 -2.19054 D48 -0.04137 0.00027 0.00020 0.00114 0.00133 -0.04005 D49 0.99001 -0.00015 -0.00073 -0.01184 -0.01257 0.97744 D50 3.13264 0.00014 -0.00012 -0.00456 -0.00470 3.12793 D51 -2.81872 0.00014 -0.00345 -0.03636 -0.03985 -2.85857 D52 -0.03311 -0.00000 0.00081 0.00648 0.00729 -0.02582 D53 0.27683 0.00014 -0.00375 -0.03822 -0.04198 0.23485 D54 3.06245 0.00000 0.00051 0.00463 0.00515 3.06760 D55 1.10853 -0.00054 0.00543 0.03803 0.04350 1.15203 D56 -0.97677 -0.00007 0.00503 0.03348 0.03848 -0.93829 D57 -0.99631 -0.00063 0.00588 0.04166 0.04757 -0.94874 D58 -3.08161 -0.00016 0.00547 0.03711 0.04255 -3.03906 D59 -3.05661 -0.00058 0.00555 0.03851 0.04410 -3.01252 D60 1.14128 -0.00011 0.00515 0.03396 0.03908 1.18035 D61 2.85708 -0.00047 0.00337 0.03531 0.03865 2.89572 D62 -1.24727 -0.00048 0.00346 0.03754 0.04097 -1.20631 D63 0.04596 -0.00016 -0.00064 -0.00488 -0.00552 0.04044 D64 2.22480 -0.00017 -0.00056 -0.00265 -0.00320 2.22160 Item Value Threshold Converged? Maximum Force 0.003983 0.000450 NO RMS Force 0.000642 0.000300 NO Maximum Displacement 0.282543 0.001800 NO RMS Displacement 0.050643 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.492698 0.000000 3 H 2.489117 4.303320 0.000000 4 H 4.311544 2.484973 4.961982 0.000000 5 H 4.314016 4.970250 2.484625 4.296465 0.000000 6 H 8.503973 6.763039 8.444893 4.313825 6.645587 7 H 9.390400 7.943215 8.919289 5.463072 6.808783 8 H 9.154878 7.733393 8.700779 5.309730 6.632878 9 H 6.611867 5.682167 6.080960 3.806457 4.358495 10 H 7.190394 5.651465 7.167196 3.502048 5.613951 11 H 5.501124 4.137152 5.635198 2.404835 4.500867 12 H 8.633133 8.221325 7.231391 6.220400 4.859147 13 H 9.543724 8.742350 8.404573 6.458992 6.006066 14 C 1.088064 2.158816 2.157476 3.410191 3.415099 15 C 2.159675 1.088835 3.398481 2.163234 3.881503 16 C 2.160329 3.400296 1.088855 3.873275 2.163945 17 C 3.408464 2.148334 3.876476 1.086221 3.408021 18 C 3.412328 3.887084 2.144669 3.409896 1.083366 19 C 3.886077 3.401998 3.395879 2.153739 2.153173 20 C 7.493136 6.686655 6.520545 4.467724 4.226992 21 C 7.409876 6.217251 6.830788 3.809997 4.748509 22 C 6.244309 5.801211 5.087325 3.929076 2.788426 23 C 8.626093 7.147484 8.246252 4.669386 6.221346 24 C 6.291268 5.004840 6.104066 2.924877 4.541328 25 N 5.302853 4.587510 4.581102 2.659113 2.655249 26 N 6.127437 4.873357 5.797950 2.517209 4.023735 27 N 8.639995 7.953794 7.467115 5.771771 5.096690 28 O 6.259344 6.260296 4.723639 4.744216 2.408630 6 7 8 9 10 6 H 0.000000 7 H 1.766539 0.000000 8 H 1.773557 1.769069 0.000000 9 H 3.778784 4.468625 3.285834 0.000000 10 H 2.493810 3.757430 2.570176 1.787632 0.000000 11 H 3.859677 5.062379 4.149857 1.788079 1.772063 12 H 5.142674 3.993507 4.725324 5.244184 5.841452 13 H 4.159465 2.672465 3.500761 5.037457 5.267184 14 C 7.494239 8.329463 8.103886 5.621504 6.225617 15 C 6.424638 7.438564 7.225768 5.017042 5.260088 16 C 7.454674 8.031852 7.816015 5.272213 6.208309 17 C 5.098170 6.054452 5.865497 3.886665 4.065215 18 C 6.359810 6.780811 6.584782 4.207443 5.239960 19 C 5.053665 5.651959 5.469424 3.361129 4.044238 20 C 3.384717 2.772193 3.175350 3.488903 3.863660 21 C 2.144723 2.131718 2.181101 2.785022 2.643469 22 C 4.375290 4.145708 4.329474 3.447909 4.225117 23 C 1.095639 1.095488 1.099700 3.464561 2.663419 24 C 3.085008 4.102644 3.121541 1.100382 1.092176 25 N 3.999927 4.355501 4.213611 2.634075 3.307737 26 N 2.683229 3.387043 3.075826 2.140676 2.092235 27 N 4.180551 2.987229 3.766732 4.689874 5.061642 28 O 5.565450 5.175833 5.465378 4.446482 5.406582 11 12 13 14 15 11 H 0.000000 12 H 6.191473 0.000000 13 H 6.101784 1.729838 0.000000 14 C 4.580331 7.597041 8.466986 0.000000 15 C 3.687269 7.337069 7.967631 1.395132 0.000000 16 C 4.668662 6.724854 7.758566 1.396529 2.409832 17 C 2.673556 6.140993 6.637703 2.421876 1.394394 18 C 3.921672 5.397715 6.389885 2.428101 2.798281 19 C 2.825292 5.033768 5.718102 2.798018 2.418568 20 C 4.268576 2.024853 2.087806 6.410671 5.889902 21 C 3.362514 3.333183 2.865770 6.331732 5.566356 22 C 3.998940 2.529388 3.349647 5.177786 4.880458 23 C 4.013012 4.240567 3.160698 7.571081 6.652335 24 C 1.092355 5.368328 5.113512 5.295930 4.459585 25 N 2.707599 3.866744 4.352773 4.214801 3.714438 26 N 2.111016 4.266725 4.184597 5.065498 4.233922 27 N 5.623813 1.011267 1.006360 7.573017 7.139775 28 O 5.005620 2.510495 3.856181 5.262773 5.263551 16 17 18 19 20 16 C 0.000000 17 C 2.787646 0.000000 18 C 1.393268 2.430907 0.000000 19 C 2.412209 1.402056 1.402817 0.000000 20 C 5.782009 4.564429 4.430592 3.642977 0.000000 21 C 5.953299 4.174615 4.686774 3.588866 1.357234 22 C 4.409302 3.693590 3.048124 2.520028 1.468239 23 C 7.327780 5.270641 6.110589 4.927320 2.582326 24 C 5.169300 3.248958 4.173614 3.043238 3.418937 25 N 3.708022 2.441841 2.439420 1.416807 2.273067 26 N 4.841050 2.850676 3.702374 2.445272 2.283910 27 N 6.836130 5.851030 5.481556 4.872528 1.376066 28 O 4.269305 4.292604 2.991346 3.004386 2.426818 21 22 23 24 25 21 C 0.000000 22 C 2.293963 0.000000 23 C 1.495763 3.766404 0.000000 24 C 2.437749 3.437175 3.046806 0.000000 25 N 2.252402 1.405862 3.676013 2.383999 0.000000 26 N 1.424487 2.319494 2.529344 1.473769 1.406279 27 N 2.508723 2.440651 3.257596 4.725463 3.566805 28 O 3.482621 1.226998 4.920087 4.552079 2.359821 26 27 28 26 N 0.000000 27 N 3.642511 0.000000 28 O 3.504473 2.887385 0.000000 Framework group C1[X(C11H13N3O)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -5.148151 -0.136762 -0.323998 2 1 0 -3.730467 -1.975624 -1.230807 3 1 0 -4.065810 1.817464 0.773836 4 1 0 -1.255607 -1.842443 -1.050749 5 1 0 -1.592819 1.923808 0.989166 6 1 0 2.998417 -2.523242 -0.829659 7 1 0 4.166243 -1.198307 -0.866938 8 1 0 3.765176 -1.973163 0.672006 9 1 0 0.845098 -1.512039 2.106305 10 1 0 1.373768 -2.842080 1.035265 11 1 0 -0.340373 -2.397801 1.102657 12 1 0 3.042146 2.592657 -0.307388 13 1 0 4.272717 1.383200 -0.183890 14 6 0 -4.064870 -0.090596 -0.233144 15 6 0 -3.270771 -1.121649 -0.735865 16 6 0 -3.455769 1.004249 0.383787 17 6 0 -1.881916 -1.062971 -0.626440 18 6 0 -2.070784 1.072746 0.519139 19 6 0 -1.280096 0.032070 0.009530 20 6 0 2.294165 0.717406 -0.152503 21 6 0 2.242385 -0.638772 -0.138988 22 6 0 0.932933 1.237358 0.027563 23 6 0 3.346415 -1.636934 -0.287644 24 6 0 0.678656 -2.005845 1.137134 25 7 0 0.129416 0.089361 0.141193 26 7 0 0.896755 -1.081787 0.009949 27 7 0 3.311352 1.619563 -0.364640 28 8 0 0.560613 2.406499 0.024159 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2318947 0.4178154 0.3321640 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 980.3555325131 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -666.448834599 A.U. after 12 cycles Convg = 0.7820D-08 -V/T = 2.0096 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005431319 RMS 0.000942682 Step number 14 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.72D+00 RLast= 4.43D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00009 0.00652 0.01849 0.01871 0.01908 Eigenvalues --- 0.01922 0.01968 0.02007 0.02012 0.02021 Eigenvalues --- 0.02033 0.02114 0.02226 0.02453 0.02921 Eigenvalues --- 0.03050 0.03073 0.03129 0.03197 0.03736 Eigenvalues --- 0.06729 0.07287 0.07679 0.08029 0.08165 Eigenvalues --- 0.15835 0.15988 0.15992 0.15998 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16092 Eigenvalues --- 0.16298 0.16586 0.16708 0.18268 0.21768 Eigenvalues --- 0.22006 0.22070 0.23597 0.24404 0.24906 Eigenvalues --- 0.24953 0.25080 0.27604 0.30445 0.34531 Eigenvalues --- 0.34541 0.34626 0.34663 0.34897 0.35108 Eigenvalues --- 0.37441 0.39825 0.40157 0.42471 0.43240 Eigenvalues --- 0.43846 0.43871 0.43906 0.44037 0.44144 Eigenvalues --- 0.44433 0.44848 0.46076 0.49867 0.53918 Eigenvalues --- 0.56688 0.59681 0.61324 0.63103 0.65049 Eigenvalues --- 0.74724 0.96033 1.156661000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 0.225 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.07863721 RMS(Int)= 0.01910520 Iteration 2 RMS(Cart)= 0.02365611 RMS(Int)= 0.00392566 Iteration 3 RMS(Cart)= 0.00105330 RMS(Int)= 0.00379316 Iteration 4 RMS(Cart)= 0.00002097 RMS(Int)= 0.00379313 Iteration 5 RMS(Cart)= 0.00000076 RMS(Int)= 0.00379313 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05614 -0.00117 0.00000 0.00135 0.00135 2.05749 R2 2.05760 -0.00130 0.00000 0.00133 0.00133 2.05893 R3 2.05764 -0.00138 0.00000 0.00151 0.00151 2.05914 R4 2.05266 -0.00129 0.00000 0.00204 0.00204 2.05470 R5 2.04726 -0.00093 0.00000 0.00163 0.00163 2.04889 R6 2.07046 -0.00005 0.00000 -0.00281 -0.00281 2.06764 R7 2.07017 0.00021 0.00000 0.00218 0.00218 2.07235 R8 2.07813 -0.00037 0.00000 0.00109 0.00109 2.07923 R9 2.07942 -0.00046 0.00000 0.00020 0.00020 2.07962 R10 2.06391 -0.00010 0.00000 -0.00008 -0.00008 2.06383 R11 2.06425 -0.00041 0.00000 -0.00002 -0.00002 2.06423 R12 1.91102 -0.00116 0.00000 0.00382 0.00382 1.91484 R13 1.90174 -0.00040 0.00000 0.00275 0.00275 1.90449 R14 2.63642 0.00012 0.00000 0.00033 0.00033 2.63675 R15 2.63906 -0.00006 0.00000 0.00011 0.00011 2.63916 R16 2.63502 -0.00005 0.00000 -0.00042 -0.00042 2.63461 R17 2.63290 0.00013 0.00000 -0.00010 -0.00010 2.63279 R18 2.64950 0.00050 0.00000 0.00095 0.00096 2.65046 R19 2.65094 0.00019 0.00000 -0.00078 -0.00078 2.65016 R20 2.67738 -0.00171 0.00000 -0.00409 -0.00409 2.67329 R21 2.56480 -0.00071 0.00000 -0.00221 -0.00243 2.56237 R22 2.77457 -0.00139 0.00000 0.00623 0.00614 2.78071 R23 2.60039 -0.00124 0.00000 0.01274 0.01274 2.61313 R24 2.82658 -0.00077 0.00000 0.00220 0.00220 2.82878 R25 2.69189 -0.00018 0.00000 -0.00072 -0.00078 2.69111 R26 2.65669 -0.00528 0.00000 0.01446 0.01463 2.67132 R27 2.31869 0.00077 0.00000 -0.00405 -0.00405 2.31464 R28 2.78502 0.00135 0.00000 0.00329 0.00329 2.78831 R29 2.65748 0.00543 0.00000 -0.00698 -0.00679 2.65070 A1 2.10046 0.00003 0.00000 -0.00025 -0.00025 2.10021 A2 2.09947 0.00011 0.00000 -0.00128 -0.00128 2.09819 A3 2.08325 -0.00015 0.00000 0.00153 0.00153 2.08477 A4 2.09800 -0.00008 0.00000 -0.00033 -0.00033 2.09767 A5 2.08196 -0.00009 0.00000 0.00191 0.00191 2.08387 A6 2.10314 0.00018 0.00000 -0.00161 -0.00161 2.10153 A7 2.09371 0.00010 0.00000 -0.00109 -0.00109 2.09262 A8 2.07763 0.00001 0.00000 0.00135 0.00135 2.07898 A9 2.11183 -0.00012 0.00000 -0.00026 -0.00026 2.11157 A10 2.11000 -0.00034 0.00000 0.00131 0.00131 2.11131 A11 2.08306 0.00009 0.00000 -0.00147 -0.00147 2.08160 A12 2.08978 0.00025 0.00000 0.00015 0.00015 2.08993 A13 2.11686 -0.00062 0.00000 0.00122 0.00122 2.11809 A14 2.08485 0.00005 0.00000 -0.00037 -0.00037 2.08448 A15 2.08120 0.00057 0.00000 -0.00089 -0.00089 2.08031 A16 2.09699 -0.00073 0.00000 0.00105 0.00105 2.09803 A17 2.09528 0.00157 0.00000 -0.00398 -0.00398 2.09130 A18 2.09092 -0.00084 0.00000 0.00294 0.00293 2.09385 A19 1.89364 0.00019 0.00000 0.00336 0.00330 1.89695 A20 2.32517 -0.00203 0.00000 -0.00810 -0.00811 2.31706 A21 2.06242 0.00183 0.00000 0.00396 0.00394 2.06636 A22 2.26225 -0.00036 0.00000 -0.00859 -0.00865 2.25360 A23 1.92606 -0.00015 0.00000 0.00130 0.00125 1.92731 A24 2.09451 0.00051 0.00000 0.00779 0.00773 2.10224 A25 1.82412 0.00195 0.00000 -0.00912 -0.00878 1.81534 A26 2.23753 -0.00159 0.00000 0.01102 0.01085 2.24838 A27 2.22040 -0.00036 0.00000 -0.00199 -0.00216 2.21824 A28 1.87548 -0.00011 0.00000 -0.00266 -0.00269 1.87279 A29 1.88107 -0.00000 0.00000 0.00521 0.00521 1.88628 A30 1.93324 0.00047 0.00000 -0.00150 -0.00151 1.93172 A31 1.87433 0.00016 0.00000 0.00585 0.00585 1.88019 A32 1.91531 0.00010 0.00000 -0.00829 -0.00831 1.90700 A33 1.98054 -0.00061 0.00000 0.00155 0.00155 1.98209 A34 1.90655 0.00042 0.00000 -0.00436 -0.00437 1.90218 A35 1.90702 0.00029 0.00000 -0.00293 -0.00293 1.90409 A36 1.94967 -0.00032 0.00000 -0.00175 -0.00175 1.94792 A37 1.89236 0.00020 0.00000 0.00083 0.00081 1.89317 A38 1.89078 -0.00020 0.00000 0.00072 0.00071 1.89149 A39 1.91654 -0.00037 0.00000 0.00754 0.00753 1.92407 A40 2.20696 -0.00037 0.00000 0.01117 0.00982 2.21678 A41 2.09497 0.00108 0.00000 0.00809 0.00668 2.10165 A42 1.93975 -0.00085 0.00000 0.00389 0.00335 1.94309 A43 1.99847 0.00047 0.00000 -0.00366 -0.00377 1.99470 A44 1.84025 -0.00112 0.00000 0.00049 0.00077 1.84102 A45 1.94985 0.00062 0.00000 0.01296 0.01279 1.96264 A46 2.06024 -0.00059 0.00000 -0.05275 -0.08197 1.97828 A47 2.01015 0.00021 0.00000 -0.05541 -0.07588 1.93427 A48 2.12290 -0.00126 0.00000 -0.05426 -0.07355 2.04935 D1 0.00964 -0.00000 0.00000 0.00074 0.00073 0.01038 D2 3.13662 0.00001 0.00000 -0.00122 -0.00122 3.13540 D3 -3.12789 0.00003 0.00000 0.00131 0.00131 -3.12658 D4 -0.00091 0.00004 0.00000 -0.00064 -0.00064 -0.00156 D5 -0.00285 0.00003 0.00000 -0.00103 -0.00103 -0.00388 D6 3.13111 0.00002 0.00000 -0.00019 -0.00019 3.13092 D7 3.13468 -0.00001 0.00000 -0.00160 -0.00160 3.13308 D8 -0.01453 -0.00001 0.00000 -0.00077 -0.00077 -0.01530 D9 0.02880 0.00002 0.00000 0.00044 0.00044 0.02924 D10 -3.14114 0.00002 0.00000 0.00026 0.00026 -3.14088 D11 -3.09831 0.00002 0.00000 0.00240 0.00239 -3.09592 D12 0.01493 0.00001 0.00000 0.00222 0.00222 0.01715 D13 -0.01697 0.00001 0.00000 -0.00048 -0.00048 -0.01745 D14 -3.13355 -0.00006 0.00000 0.00137 0.00138 -3.13218 D15 3.13218 0.00001 0.00000 -0.00130 -0.00130 3.13088 D16 0.01560 -0.00006 0.00000 0.00056 0.00056 0.01615 D17 3.09990 -0.00009 0.00000 -0.00255 -0.00255 3.09735 D18 -0.04350 0.00001 0.00000 0.00311 0.00311 -0.04040 D19 -0.01378 -0.00008 0.00000 -0.00242 -0.00242 -0.01621 D20 3.12600 0.00002 0.00000 0.00325 0.00324 3.12924 D21 -3.11838 0.00004 0.00000 0.00282 0.00283 -3.11555 D22 0.02502 -0.00006 0.00000 -0.00282 -0.00283 0.02219 D23 -0.00133 0.00011 0.00000 0.00103 0.00103 -0.00031 D24 -3.14112 -0.00000 0.00000 -0.00462 -0.00463 3.13743 D25 2.47899 -0.00073 0.00000 0.02923 0.02939 2.50838 D26 -0.32898 -0.00006 0.00000 -0.06191 -0.06207 -0.39104 D27 -0.66441 -0.00063 0.00000 0.03488 0.03504 -0.62937 D28 2.81081 0.00004 0.00000 -0.05626 -0.05642 2.75439 D29 3.13694 -0.00020 0.00000 0.02727 0.02720 -3.11904 D30 0.02501 -0.00035 0.00000 0.00681 0.00684 0.03186 D31 0.06591 0.00002 0.00000 0.04108 0.04098 0.10689 D32 -3.04602 -0.00013 0.00000 0.02062 0.02062 -3.02540 D33 0.00021 0.00017 0.00000 -0.00683 -0.00681 -0.00660 D34 -3.09256 0.00016 0.00000 -0.00465 -0.00464 -3.09720 D35 3.08350 -0.00018 0.00000 -0.01881 -0.01887 3.06462 D36 -0.00928 -0.00018 0.00000 -0.01663 -0.01670 -0.02598 D37 -3.13772 0.00174 0.00000 0.08081 0.07107 -3.06664 D38 -0.44799 -0.00225 0.00000 -0.31666 -0.30692 -0.75490 D39 0.07979 0.00204 0.00000 0.09574 0.08600 0.16578 D40 2.76952 -0.00195 0.00000 -0.30173 -0.29199 2.47753 D41 -2.52928 0.00000 0.00000 -0.25947 -0.25947 -2.78876 D42 -0.46133 0.00022 0.00000 -0.26886 -0.26883 -0.73016 D43 1.63544 0.00009 0.00000 -0.26624 -0.26623 1.36921 D44 0.58019 0.00015 0.00000 -0.23745 -0.23747 0.34272 D45 2.64815 0.00037 0.00000 -0.24684 -0.24683 2.40131 D46 -1.53826 0.00024 0.00000 -0.24422 -0.24423 -1.78249 D47 -2.19054 0.00020 0.00000 -0.01855 -0.01850 -2.20904 D48 -0.04005 0.00047 0.00000 -0.00408 -0.00411 -0.04416 D49 0.97744 0.00008 0.00000 -0.03644 -0.03651 0.94093 D50 3.12793 0.00036 0.00000 -0.02197 -0.02213 3.10581 D51 -2.85857 0.00045 0.00000 -0.08057 -0.08066 -2.93922 D52 -0.02582 0.00013 0.00000 0.00434 0.00431 -0.02151 D53 0.23485 0.00041 0.00000 -0.08223 -0.08229 0.15257 D54 3.06760 0.00009 0.00000 0.00268 0.00268 3.07028 D55 1.15203 -0.00071 0.00000 0.04168 0.04177 1.19380 D56 -0.93829 -0.00005 0.00000 0.03391 0.03382 -0.90447 D57 -0.94874 -0.00090 0.00000 0.04770 0.04780 -0.90094 D58 -3.03906 -0.00024 0.00000 0.03993 0.03985 -2.99921 D59 -3.01252 -0.00081 0.00000 0.04199 0.04207 -2.97045 D60 1.18035 -0.00015 0.00000 0.03421 0.03412 1.21447 D61 2.89572 -0.00092 0.00000 0.07899 0.07886 2.97458 D62 -1.20631 -0.00071 0.00000 0.08276 0.08266 -1.12365 D63 0.04044 -0.00036 0.00000 -0.00042 -0.00041 0.04004 D64 2.22160 -0.00015 0.00000 0.00336 0.00339 2.22499 Item Value Threshold Converged? Maximum Force 0.005431 0.000450 NO RMS Force 0.000943 0.000300 NO Maximum Displacement 0.551999 0.001800 NO RMS Displacement 0.094335 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.493046 0.000000 3 H 2.487704 4.304299 0.000000 4 H 4.313335 2.488692 4.963758 0.000000 5 H 4.315303 4.973446 2.487824 4.297262 0.000000 6 H 8.514315 6.814274 8.419858 4.376936 6.600042 7 H 9.344606 7.880126 8.898055 5.393044 6.798458 8 H 9.256191 7.912645 8.717604 5.501177 6.599238 9 H 6.479033 5.585652 5.953870 3.766741 4.271360 10 H 7.169035 5.663245 7.129320 3.541062 5.577174 11 H 5.461285 4.085576 5.624245 2.375356 4.518062 12 H 8.616967 8.217187 7.198348 6.207029 4.800265 13 H 9.508327 8.764364 8.310953 6.492433 5.877281 14 C 1.088779 2.159359 2.157521 3.410856 3.416244 15 C 2.160273 1.089539 3.399780 2.164722 3.883995 16 C 2.160196 3.401785 1.089652 3.874279 2.165343 17 C 3.408171 2.149895 3.877271 1.087301 3.409326 18 C 3.412363 3.889450 2.146111 3.410803 1.084228 19 C 3.885167 3.403783 3.396276 2.154176 2.153286 20 C 7.510830 6.716445 6.525166 4.494149 4.215572 21 C 7.420571 6.247119 6.824822 3.844476 4.728428 22 C 6.256664 5.818731 5.095447 3.942161 2.787502 23 C 8.648766 7.202109 8.239150 4.730945 6.194562 24 C 6.235955 4.967420 6.052851 2.917350 4.508223 25 N 5.299799 4.584920 4.582108 2.652690 2.656869 26 N 6.127350 4.886401 5.790125 2.537684 4.009761 27 N 8.676998 7.997123 7.492541 5.803965 5.103568 28 O 6.270193 6.268292 4.739672 4.744195 2.423174 6 7 8 9 10 6 H 0.000000 7 H 1.764526 0.000000 8 H 1.776186 1.774264 0.000000 9 H 3.593137 4.515065 3.435352 0.000000 10 H 2.245323 3.692333 2.761088 1.784904 0.000000 11 H 3.679557 4.990848 4.323935 1.786294 1.772536 12 H 5.182906 4.077811 4.518944 5.205283 5.772812 13 H 4.256300 2.924898 3.255020 4.948949 5.187723 14 C 7.500779 8.284221 8.198739 5.495821 6.205390 15 C 6.454405 7.382483 7.367554 4.912825 5.259342 16 C 7.438551 8.001585 7.858072 5.148976 6.177158 17 C 5.128946 5.998627 6.007674 3.811349 4.075988 18 C 6.333484 6.756584 6.604328 4.106517 5.210912 19 C 5.048597 5.614915 5.540208 3.287810 4.036035 20 C 3.417153 2.814759 3.081598 3.509956 3.845184 21 C 2.143537 2.127572 2.183656 2.799571 2.622045 22 C 4.398765 4.162597 4.292502 3.463674 4.225366 23 C 1.094150 1.096643 1.100279 3.469041 2.627476 24 C 2.903517 4.068849 3.288237 1.100485 1.092133 25 N 3.979970 4.324025 4.259549 2.631894 3.311046 26 N 2.640804 3.333765 3.179969 2.141049 2.094235 27 N 4.238227 3.068517 3.588567 4.727981 5.042695 28 O 5.600799 5.206652 5.403115 4.457131 5.404658 11 12 13 14 15 11 H 0.000000 12 H 6.162319 0.000000 13 H 6.048805 1.688742 0.000000 14 C 4.545398 7.576697 8.428662 0.000000 15 C 3.644569 7.324001 7.963988 1.395307 0.000000 16 C 4.653157 6.693083 7.683820 1.396585 2.411106 17 C 2.646241 6.122541 6.637119 2.420720 1.394173 18 C 3.924203 5.354899 6.301447 2.427924 2.799939 19 C 2.828144 4.998399 5.670740 2.796395 2.418920 20 C 4.286156 1.983738 2.052163 6.426423 5.913312 21 C 3.362541 3.295977 2.855338 6.340698 5.587134 22 C 4.038802 2.474173 3.284088 5.189392 4.895600 23 C 3.995066 4.209348 3.180400 7.590866 6.691053 24 C 1.092342 5.322521 5.047332 5.243489 4.417279 25 N 2.740770 3.817522 4.296484 4.211027 3.710815 26 N 2.117920 4.221359 4.154154 5.064432 4.241019 27 N 5.648290 1.013288 1.007815 7.606832 7.177549 28 O 5.046972 2.472220 3.789183 5.272861 5.271832 16 17 18 19 20 16 C 0.000000 17 C 2.787647 0.000000 18 C 1.393214 2.431721 0.000000 19 C 2.411177 1.402562 1.402406 0.000000 20 C 5.789145 4.586789 4.431759 3.653233 0.000000 21 C 5.951244 4.197306 4.679144 3.594280 1.355947 22 C 4.417921 3.708014 3.054663 2.531230 1.471489 23 C 7.328535 5.310698 6.102783 4.939097 2.576978 24 C 5.119147 3.221510 4.134442 3.017324 3.425040 25 N 3.706539 2.437595 2.439259 1.414644 2.273939 26 N 4.834524 2.861401 3.693678 2.444979 2.283514 27 N 6.862511 5.883872 5.500400 4.895468 1.382810 28 O 4.282231 4.297820 3.004402 3.012098 2.434212 21 22 23 24 25 21 C 0.000000 22 C 2.298353 0.000000 23 C 1.496927 3.769882 0.000000 24 C 2.435917 3.454146 3.035013 0.000000 25 N 2.249887 1.413604 3.676705 2.392788 0.000000 26 N 1.424076 2.325588 2.535628 1.475509 1.402688 27 N 2.509315 2.452072 3.244623 4.739062 3.577046 28 O 3.486945 1.224856 4.923522 4.566264 2.363725 26 27 28 26 N 0.000000 27 N 3.646548 0.000000 28 O 3.506812 2.908907 0.000000 Framework group C1[X(C11H13N3O)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -5.156274 -0.124830 -0.240937 2 1 0 -3.767157 -1.950566 -1.216807 3 1 0 -4.044537 1.812733 0.853853 4 1 0 -1.284485 -1.817661 -1.106059 5 1 0 -1.563303 1.916596 1.002033 6 1 0 2.978748 -2.621543 -0.526244 7 1 0 4.083500 -1.317714 -0.965680 8 1 0 3.898335 -1.778080 0.737784 9 1 0 0.737230 -1.523737 2.058529 10 1 0 1.361651 -2.832013 1.017187 11 1 0 -0.366884 -2.440171 0.994609 12 1 0 3.034293 2.552185 -0.222992 13 1 0 4.222616 1.399095 0.108853 14 6 0 -4.070091 -0.080728 -0.180096 15 6 0 -3.291856 -1.104679 -0.721166 16 6 0 -3.444127 1.005160 0.435911 17 6 0 -1.900695 -1.046219 -0.650662 18 6 0 -2.055959 1.071822 0.533847 19 6 0 -1.281225 0.038932 -0.013572 20 6 0 2.307699 0.707782 -0.149126 21 6 0 2.245116 -0.646600 -0.131108 22 6 0 0.944420 1.244596 -0.012810 23 6 0 3.357848 -1.644693 -0.211267 24 6 0 0.636757 -2.017575 1.080215 25 7 0 0.129809 0.092436 0.072102 26 7 0 0.892450 -1.080345 -0.030347 27 7 0 3.347483 1.596939 -0.350157 28 8 0 0.573844 2.411962 -0.027039 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2407408 0.4165371 0.3309938 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 980.0845570451 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -666.449039379 A.U. after 14 cycles Convg = 0.3946D-08 -V/T = 2.0096 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.009382928 RMS 0.001541449 Step number 15 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.45D-01 RLast= 8.06D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00236 0.00621 0.01850 0.01904 0.01916 Eigenvalues --- 0.01930 0.01968 0.02007 0.02012 0.02021 Eigenvalues --- 0.02033 0.02113 0.02234 0.02484 0.02827 Eigenvalues --- 0.03044 0.03089 0.03150 0.03278 0.03669 Eigenvalues --- 0.06034 0.07281 0.07676 0.07981 0.08056 Eigenvalues --- 0.15833 0.15970 0.15990 0.15998 0.15999 Eigenvalues --- 0.16001 0.16002 0.16005 0.16039 0.16101 Eigenvalues --- 0.16311 0.16570 0.16729 0.18480 0.21854 Eigenvalues --- 0.22007 0.22092 0.23602 0.24641 0.24903 Eigenvalues --- 0.24974 0.25126 0.27764 0.30399 0.34529 Eigenvalues --- 0.34541 0.34633 0.34664 0.34913 0.35112 Eigenvalues --- 0.37435 0.39823 0.40162 0.42501 0.43254 Eigenvalues --- 0.43846 0.43871 0.43906 0.44037 0.44145 Eigenvalues --- 0.44433 0.44848 0.46021 0.49905 0.53936 Eigenvalues --- 0.56605 0.59651 0.61325 0.63327 0.65122 Eigenvalues --- 0.78009 0.95591 1.095421000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 0.047 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.03472229 RMS(Int)= 0.00119038 Iteration 2 RMS(Cart)= 0.00124985 RMS(Int)= 0.00038827 Iteration 3 RMS(Cart)= 0.00000154 RMS(Int)= 0.00038827 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038827 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05749 -0.00166 0.00000 -0.00123 -0.00123 2.05627 R2 2.05893 -0.00181 0.00000 -0.00131 -0.00131 2.05762 R3 2.05914 -0.00194 0.00000 -0.00143 -0.00143 2.05771 R4 2.05470 -0.00189 0.00000 -0.00153 -0.00153 2.05317 R5 2.04889 -0.00143 0.00000 -0.00115 -0.00115 2.04775 R6 2.06764 -0.00006 0.00000 0.00091 0.00091 2.06856 R7 2.07235 0.00003 0.00000 -0.00084 -0.00084 2.07151 R8 2.07923 -0.00128 0.00000 -0.00158 -0.00158 2.07765 R9 2.07962 -0.00058 0.00000 -0.00045 -0.00045 2.07916 R10 2.06383 -0.00072 0.00000 -0.00074 -0.00074 2.06310 R11 2.06423 -0.00065 0.00000 -0.00031 -0.00031 2.06392 R12 1.91484 0.00144 0.00000 0.00037 0.00037 1.91521 R13 1.90449 0.00307 0.00000 0.00145 0.00145 1.90594 R14 2.63675 0.00007 0.00000 -0.00005 -0.00005 2.63669 R15 2.63916 -0.00016 0.00000 -0.00009 -0.00009 2.63907 R16 2.63461 -0.00005 0.00000 0.00009 0.00009 2.63470 R17 2.63279 0.00019 0.00000 0.00011 0.00011 2.63290 R18 2.65046 0.00053 0.00000 -0.00012 -0.00012 2.65033 R19 2.65016 0.00038 0.00000 0.00037 0.00037 2.65053 R20 2.67329 -0.00119 0.00000 0.00084 0.00084 2.67413 R21 2.56237 -0.00039 0.00000 0.00072 0.00068 2.56305 R22 2.78071 -0.00419 0.00000 -0.00321 -0.00322 2.77749 R23 2.61313 0.00501 0.00000 -0.00051 -0.00051 2.61262 R24 2.82878 -0.00059 0.00000 -0.00059 -0.00059 2.82819 R25 2.69111 -0.00153 0.00000 0.00115 0.00114 2.69225 R26 2.67132 -0.00938 0.00000 -0.00783 -0.00781 2.66352 R27 2.31464 0.00264 0.00000 0.00168 0.00168 2.31632 R28 2.78831 0.00084 0.00000 -0.00001 -0.00001 2.78830 R29 2.65070 0.00632 0.00000 0.00522 0.00525 2.65595 A1 2.10021 0.00008 0.00000 0.00012 0.00012 2.10033 A2 2.09819 0.00026 0.00000 0.00068 0.00068 2.09887 A3 2.08477 -0.00035 0.00000 -0.00080 -0.00080 2.08398 A4 2.09767 -0.00010 0.00000 0.00003 0.00003 2.09770 A5 2.08387 -0.00028 0.00000 -0.00085 -0.00085 2.08302 A6 2.10153 0.00038 0.00000 0.00083 0.00083 2.10235 A7 2.09262 0.00019 0.00000 0.00063 0.00063 2.09325 A8 2.07898 -0.00012 0.00000 -0.00052 -0.00052 2.07846 A9 2.11157 -0.00007 0.00000 -0.00011 -0.00011 2.11146 A10 2.11131 -0.00058 0.00000 -0.00089 -0.00089 2.11042 A11 2.08160 0.00025 0.00000 0.00066 0.00066 2.08225 A12 2.08993 0.00033 0.00000 0.00025 0.00025 2.09018 A13 2.11809 -0.00084 0.00000 -0.00152 -0.00152 2.11656 A14 2.08448 0.00008 0.00000 0.00049 0.00048 2.08497 A15 2.08031 0.00076 0.00000 0.00107 0.00107 2.08138 A16 2.09803 -0.00106 0.00000 -0.00122 -0.00122 2.09681 A17 2.09130 0.00242 0.00000 0.00318 0.00318 2.09448 A18 2.09385 -0.00136 0.00000 -0.00196 -0.00196 2.09189 A19 1.89695 -0.00030 0.00000 -0.00176 -0.00177 1.89518 A20 2.31706 -0.00354 0.00000 -0.00057 -0.00057 2.31649 A21 2.06636 0.00380 0.00000 0.00236 0.00236 2.06873 A22 2.25360 -0.00104 0.00000 0.00052 0.00050 2.25410 A23 1.92731 -0.00050 0.00000 -0.00013 -0.00015 1.92716 A24 2.10224 0.00153 0.00000 -0.00047 -0.00048 2.10176 A25 1.81534 0.00354 0.00000 0.00512 0.00517 1.82051 A26 2.24838 -0.00309 0.00000 -0.00590 -0.00593 2.24245 A27 2.21824 -0.00046 0.00000 0.00082 0.00080 2.21903 A28 1.87279 -0.00052 0.00000 0.00110 0.00107 1.87386 A29 1.88628 -0.00013 0.00000 -0.00215 -0.00214 1.88413 A30 1.93172 0.00181 0.00000 0.00568 0.00567 1.93739 A31 1.88019 -0.00023 0.00000 -0.00393 -0.00392 1.87626 A32 1.90700 0.00099 0.00000 0.00474 0.00473 1.91173 A33 1.98209 -0.00191 0.00000 -0.00541 -0.00541 1.97668 A34 1.90218 0.00064 0.00000 0.00309 0.00309 1.90527 A35 1.90409 0.00064 0.00000 0.00170 0.00169 1.90579 A36 1.94792 -0.00053 0.00000 -0.00004 -0.00004 1.94788 A37 1.89317 0.00026 0.00000 -0.00038 -0.00038 1.89279 A38 1.89149 0.00013 0.00000 0.00093 0.00092 1.89241 A39 1.92407 -0.00110 0.00000 -0.00523 -0.00523 1.91884 A40 2.21678 -0.00075 0.00000 -0.00324 -0.00343 2.21335 A41 2.10165 0.00180 0.00000 -0.00119 -0.00140 2.10025 A42 1.94309 -0.00123 0.00000 -0.00203 -0.00212 1.94098 A43 1.99470 0.00222 0.00000 0.00502 0.00500 1.99970 A44 1.84102 -0.00147 0.00000 -0.00092 -0.00088 1.84014 A45 1.96264 -0.00054 0.00000 -0.00848 -0.00849 1.95414 A46 1.97828 -0.00117 0.00000 0.03269 0.02978 2.00805 A47 1.93427 0.00172 0.00000 0.03551 0.03326 1.96752 A48 2.04935 -0.00171 0.00000 0.02808 0.02591 2.07527 D1 0.01038 -0.00001 0.00000 -0.00039 -0.00039 0.00999 D2 3.13540 0.00002 0.00000 0.00033 0.00033 3.13573 D3 -3.12658 0.00005 0.00000 -0.00028 -0.00028 -3.12686 D4 -0.00156 0.00007 0.00000 0.00043 0.00043 -0.00112 D5 -0.00388 0.00005 0.00000 0.00076 0.00076 -0.00312 D6 3.13092 0.00004 0.00000 0.00032 0.00032 3.13125 D7 3.13308 -0.00000 0.00000 0.00065 0.00065 3.13374 D8 -0.01530 -0.00002 0.00000 0.00022 0.00022 -0.01508 D9 0.02924 0.00006 0.00000 -0.00034 -0.00034 0.02890 D10 -3.14088 0.00004 0.00000 0.00015 0.00015 -3.14074 D11 -3.09592 0.00003 0.00000 -0.00106 -0.00106 -3.09698 D12 0.01715 0.00001 0.00000 -0.00057 -0.00057 0.01657 D13 -0.01745 0.00001 0.00000 0.00015 0.00015 -0.01731 D14 -3.13218 -0.00012 0.00000 -0.00112 -0.00112 -3.13330 D15 3.13088 0.00002 0.00000 0.00058 0.00058 3.13145 D16 0.01615 -0.00011 0.00000 -0.00069 -0.00069 0.01546 D17 3.09735 -0.00017 0.00000 0.00054 0.00054 3.09789 D18 -0.04040 -0.00001 0.00000 -0.00049 -0.00049 -0.04088 D19 -0.01621 -0.00014 0.00000 0.00009 0.00009 -0.01612 D20 3.12924 0.00002 0.00000 -0.00094 -0.00094 3.12830 D21 -3.11555 0.00007 0.00000 -0.00067 -0.00067 -3.11622 D22 0.02219 -0.00008 0.00000 0.00037 0.00037 0.02255 D23 -0.00031 0.00019 0.00000 0.00054 0.00054 0.00024 D24 3.13743 0.00004 0.00000 0.00159 0.00158 3.13902 D25 2.50838 -0.00099 0.00000 -0.01653 -0.01651 2.49187 D26 -0.39104 0.00011 0.00000 0.01929 0.01928 -0.37177 D27 -0.62937 -0.00084 0.00000 -0.01756 -0.01754 -0.64691 D28 2.75439 0.00027 0.00000 0.01826 0.01825 2.77264 D29 -3.11904 -0.00061 0.00000 -0.01646 -0.01646 -3.13550 D30 0.03186 -0.00052 0.00000 -0.00584 -0.00583 0.02602 D31 0.10689 -0.00037 0.00000 -0.01699 -0.01699 0.08991 D32 -3.02540 -0.00028 0.00000 -0.00637 -0.00636 -3.03176 D33 -0.00660 -0.00003 0.00000 0.00315 0.00315 -0.00345 D34 -3.09720 0.00011 0.00000 0.00234 0.00233 -3.09487 D35 3.06462 -0.00061 0.00000 0.00347 0.00346 3.06809 D36 -0.02598 -0.00047 0.00000 0.00265 0.00265 -0.02333 D37 -3.06664 0.00051 0.00000 -0.02514 -0.02599 -3.09264 D38 -0.75490 -0.00114 0.00000 0.08901 0.08986 -0.66504 D39 0.16578 0.00097 0.00000 -0.02554 -0.02639 0.13939 D40 2.47753 -0.00068 0.00000 0.08861 0.08946 2.56699 D41 -2.78876 0.00024 0.00000 0.08568 0.08567 -2.70309 D42 -0.73016 0.00129 0.00000 0.09332 0.09333 -0.63683 D43 1.36921 0.00043 0.00000 0.08811 0.08811 1.45732 D44 0.34272 0.00014 0.00000 0.07414 0.07412 0.41685 D45 2.40131 0.00118 0.00000 0.08178 0.08179 2.48310 D46 -1.78249 0.00033 0.00000 0.07656 0.07657 -1.70593 D47 -2.20904 0.00133 0.00000 0.01440 0.01441 -2.19463 D48 -0.04416 0.00098 0.00000 0.00617 0.00617 -0.03799 D49 0.94093 0.00142 0.00000 0.02395 0.02395 0.96488 D50 3.10581 0.00108 0.00000 0.01572 0.01572 3.12152 D51 -2.93922 0.00133 0.00000 0.03373 0.03371 -2.90552 D52 -0.02151 0.00066 0.00000 0.00073 0.00074 -0.02077 D53 0.15257 0.00108 0.00000 0.03426 0.03424 0.18681 D54 3.07028 0.00041 0.00000 0.00126 0.00127 3.07156 D55 1.19380 -0.00061 0.00000 -0.02189 -0.02189 1.17191 D56 -0.90447 0.00010 0.00000 -0.01793 -0.01794 -0.92241 D57 -0.90094 -0.00116 0.00000 -0.02630 -0.02629 -0.92724 D58 -2.99921 -0.00045 0.00000 -0.02234 -0.02234 -3.02155 D59 -2.97045 -0.00092 0.00000 -0.02337 -0.02336 -2.99381 D60 1.21447 -0.00021 0.00000 -0.01941 -0.01941 1.19506 D61 2.97458 -0.00195 0.00000 -0.03493 -0.03495 2.93964 D62 -1.12365 -0.00054 0.00000 -0.03463 -0.03463 -1.15828 D63 0.04004 -0.00100 0.00000 -0.00412 -0.00412 0.03591 D64 2.22499 0.00041 0.00000 -0.00382 -0.00381 2.22118 Item Value Threshold Converged? Maximum Force 0.009383 0.000450 NO RMS Force 0.001541 0.000300 NO Maximum Displacement 0.199207 0.001800 NO RMS Displacement 0.034712 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.492481 0.000000 3 H 2.488178 4.303198 0.000000 4 H 4.311818 2.486344 4.962236 0.000000 5 H 4.313761 4.971036 2.485279 4.296630 0.000000 6 H 8.519244 6.802591 8.437415 4.359688 6.624438 7 H 9.359654 7.901235 8.904352 5.417943 6.802555 8 H 9.232120 7.863136 8.718252 5.445903 6.614120 9 H 6.537690 5.636806 6.001445 3.796873 4.298225 10 H 7.176706 5.663214 7.139118 3.534348 5.586259 11 H 5.474350 4.114132 5.616687 2.400330 4.496412 12 H 8.632341 8.226326 7.221171 6.220033 4.835530 13 H 9.528468 8.762590 8.351689 6.486114 5.931103 14 C 1.088131 2.158776 2.157232 3.410195 3.415050 15 C 2.159782 1.088844 3.398847 2.163554 3.882279 16 C 2.160025 3.400677 1.088893 3.873504 2.163979 17 C 3.408041 2.148845 3.876514 1.086490 3.408442 18 C 3.411986 3.887624 2.145214 3.409846 1.083621 19 C 3.885812 3.402902 3.396126 2.153856 2.153259 20 C 7.503919 6.704989 6.522765 4.485132 4.220488 21 C 7.418438 6.238149 6.827727 3.834571 4.736798 22 C 6.250412 5.809974 5.091173 3.936107 2.788571 23 C 8.645182 7.186835 8.245046 4.712957 6.207250 24 C 6.260166 4.991072 6.068847 2.933020 4.514401 25 N 5.300887 4.586354 4.580572 2.656876 2.655329 26 N 6.130431 4.885757 5.793992 2.535867 4.015135 27 N 8.665039 7.981230 7.486276 5.793066 5.106820 28 O 6.263549 6.261995 4.732114 4.742290 2.419209 6 7 8 9 10 6 H 0.000000 7 H 1.765248 0.000000 8 H 1.774518 1.770684 0.000000 9 H 3.669830 4.512365 3.391816 0.000000 10 H 2.351398 3.741397 2.719113 1.786356 0.000000 11 H 3.757915 5.032342 4.279202 1.787042 1.771844 12 H 5.177290 4.039635 4.581981 5.222119 5.810398 13 H 4.227107 2.827652 3.320107 4.972456 5.221742 14 C 7.507121 8.299643 8.176347 5.551432 6.212935 15 C 6.451183 7.401594 7.329729 4.964280 5.262282 16 C 7.453067 8.011735 7.851242 5.198096 6.186289 17 C 5.124344 6.017923 5.968093 3.851340 4.075394 18 C 6.350568 6.764708 6.602770 4.143830 5.218438 19 C 5.056577 5.627369 5.521107 3.318660 4.038106 20 C 3.410787 2.796755 3.107016 3.498290 3.858193 21 C 2.147668 2.130401 2.178983 2.794969 2.638938 22 C 4.394923 4.153151 4.301083 3.451959 4.226102 23 C 1.094632 1.096196 1.099444 3.477322 2.661267 24 C 2.980309 4.096776 3.243420 1.100246 1.091743 25 N 3.992806 4.336332 4.245806 2.631593 3.310223 26 N 2.659275 3.356208 3.146058 2.140832 2.094614 27 N 4.220425 3.029892 3.638390 4.712068 5.058040 28 O 5.593056 5.190013 5.419141 4.446364 5.405530 11 12 13 14 15 11 H 0.000000 12 H 6.176865 0.000000 13 H 6.065360 1.705899 0.000000 14 C 4.556024 7.594220 8.449954 0.000000 15 C 3.664690 7.337718 7.971964 1.395279 0.000000 16 C 4.650012 6.715767 7.718117 1.396535 2.410478 17 C 2.660921 6.138348 6.643330 2.421310 1.394222 18 C 3.911357 5.382454 6.340081 2.427857 2.798810 19 C 2.819873 5.021955 5.693433 2.797688 2.419079 20 C 4.276654 2.005345 2.067995 6.420680 5.904623 21 C 3.364549 3.314628 2.858915 6.339497 5.581642 22 C 4.015316 2.506349 3.313071 5.183842 4.888297 23 C 4.014168 4.219316 3.167075 7.588429 6.681587 24 C 1.092180 5.346411 5.069840 5.266575 4.440357 25 N 2.721266 3.846121 4.320922 4.212766 3.712811 26 N 2.114049 4.246692 4.166794 5.068158 4.242431 27 N 5.638674 1.013485 1.008582 7.596629 7.164849 28 O 5.021528 2.496786 3.818708 5.266994 5.266158 16 17 18 19 20 16 C 0.000000 17 C 2.787647 0.000000 18 C 1.393271 2.430976 0.000000 19 C 2.412148 1.402496 1.402600 0.000000 20 C 5.786464 4.578698 4.431288 3.649251 0.000000 21 C 5.953493 4.191001 4.682849 3.593112 1.356309 22 C 4.413798 3.701167 3.051546 2.525765 1.469784 23 C 7.332263 5.300138 6.108647 4.937402 2.577321 24 C 5.137084 3.239488 4.145962 3.027206 3.422928 25 N 3.706763 2.440168 2.438432 1.415088 2.273934 26 N 4.838988 2.861678 3.697859 2.446795 2.284187 27 N 6.856025 5.873196 5.497307 4.889643 1.382540 28 O 4.275963 4.293770 2.998859 3.007985 2.429997 21 22 23 24 25 21 C 0.000000 22 C 2.295775 0.000000 23 C 1.496612 3.767303 0.000000 24 C 2.440339 3.444417 3.051552 0.000000 25 N 2.251822 1.409473 3.678709 2.388250 0.000000 26 N 1.424679 2.322781 2.535523 1.475503 1.405466 27 N 2.509085 2.452084 3.243953 4.736222 3.576608 28 O 3.484108 1.225745 4.920058 4.556971 2.361210 26 27 28 26 N 0.000000 27 N 3.647141 0.000000 28 O 3.505836 2.904193 0.000000 Framework group C1[X(C11H13N3O)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -5.154246 -0.126939 -0.277127 2 1 0 -3.754492 -1.955721 -1.230388 3 1 0 -4.053034 1.812748 0.825585 4 1 0 -1.275500 -1.825662 -1.090416 5 1 0 -1.576126 1.915072 1.001849 6 1 0 2.992267 -2.592968 -0.638437 7 1 0 4.111507 -1.264361 -0.951815 8 1 0 3.865300 -1.833317 0.706798 9 1 0 0.782746 -1.511015 2.084622 10 1 0 1.359896 -2.837284 1.036301 11 1 0 -0.360507 -2.413639 1.049363 12 1 0 3.045926 2.570125 -0.259059 13 1 0 4.248173 1.390555 0.011696 14 6 0 -4.069495 -0.083150 -0.203468 15 6 0 -3.285193 -1.108898 -0.732159 16 6 0 -3.449614 1.003896 0.416523 17 6 0 -1.894848 -1.051876 -0.645306 18 6 0 -2.062523 1.069481 0.530012 19 6 0 -1.281367 0.034423 -0.004531 20 6 0 2.301628 0.711229 -0.149804 21 6 0 2.244780 -0.643795 -0.133989 22 6 0 0.938574 1.239111 0.004106 23 6 0 3.357873 -1.637632 -0.248714 24 6 0 0.652181 -2.009494 1.112505 25 7 0 0.128717 0.089591 0.100790 26 7 0 0.895246 -1.083223 -0.010014 27 7 0 3.335670 1.604303 -0.360979 28 8 0 0.567336 2.407242 -0.006076 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2383799 0.4164044 0.3313885 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 979.9632179016 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -666.449463722 A.U. after 12 cycles Convg = 0.5157D-08 -V/T = 2.0096 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007178866 RMS 0.001100171 Step number 16 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.05D+00 RLast= 2.70D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00285 0.00606 0.01692 0.01852 0.01907 Eigenvalues --- 0.01921 0.01967 0.02007 0.02012 0.02021 Eigenvalues --- 0.02033 0.02098 0.02251 0.02324 0.02511 Eigenvalues --- 0.03043 0.03086 0.03156 0.03187 0.03787 Eigenvalues --- 0.04957 0.07314 0.07685 0.07711 0.08041 Eigenvalues --- 0.15674 0.15849 0.15991 0.15998 0.15999 Eigenvalues --- 0.16000 0.16002 0.16004 0.16010 0.16105 Eigenvalues --- 0.16278 0.16499 0.16828 0.18121 0.21819 Eigenvalues --- 0.22002 0.22059 0.23246 0.23730 0.24596 Eigenvalues --- 0.24955 0.25071 0.25419 0.29278 0.34501 Eigenvalues --- 0.34541 0.34655 0.34668 0.34878 0.35010 Eigenvalues --- 0.37429 0.39807 0.40157 0.42613 0.43242 Eigenvalues --- 0.43846 0.43867 0.43897 0.44037 0.44151 Eigenvalues --- 0.44428 0.44662 0.44865 0.50176 0.51828 Eigenvalues --- 0.53951 0.59316 0.61113 0.62175 0.65114 Eigenvalues --- 0.65559 0.83737 0.967601000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 0.700 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.30713 -0.30713 Cosine: 0.700 > 0.500 Length: 1.425 GDIIS step was calculated using 2 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.04058054 RMS(Int)= 0.00197234 Iteration 2 RMS(Cart)= 0.00186438 RMS(Int)= 0.00091385 Iteration 3 RMS(Cart)= 0.00000734 RMS(Int)= 0.00091382 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00091382 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05627 -0.00122 -0.00038 -0.00348 -0.00386 2.05241 R2 2.05762 -0.00133 -0.00040 -0.00399 -0.00439 2.05322 R3 2.05771 -0.00142 -0.00044 -0.00427 -0.00471 2.05300 R4 2.05317 -0.00133 -0.00047 -0.00321 -0.00368 2.04949 R5 2.04775 -0.00104 -0.00035 -0.00229 -0.00264 2.04511 R6 2.06856 -0.00006 0.00028 -0.00113 -0.00085 2.06770 R7 2.07151 0.00016 -0.00026 0.00045 0.00019 2.07170 R8 2.07765 -0.00040 -0.00048 -0.00345 -0.00394 2.07371 R9 2.07916 -0.00045 -0.00014 -0.00206 -0.00220 2.07696 R10 2.06310 -0.00006 -0.00023 -0.00134 -0.00156 2.06153 R11 2.06392 -0.00042 -0.00009 -0.00136 -0.00145 2.06247 R12 1.91521 -0.00053 0.00011 0.00720 0.00731 1.92252 R13 1.90594 0.00054 0.00045 0.01057 0.01102 1.91696 R14 2.63669 0.00009 -0.00002 0.00068 0.00066 2.63735 R15 2.63907 -0.00007 -0.00003 0.00009 0.00006 2.63913 R16 2.63470 -0.00004 0.00003 -0.00036 -0.00033 2.63437 R17 2.63290 0.00014 0.00003 0.00044 0.00048 2.63338 R18 2.65033 0.00034 -0.00004 0.00090 0.00086 2.65119 R19 2.65053 0.00028 0.00011 0.00014 0.00025 2.65078 R20 2.67413 -0.00134 0.00026 -0.00607 -0.00582 2.66831 R21 2.56305 -0.00051 0.00021 -0.00242 -0.00221 2.56085 R22 2.77749 -0.00291 -0.00099 -0.00387 -0.00483 2.77266 R23 2.61262 0.00048 -0.00016 0.02087 0.02072 2.63334 R24 2.82819 -0.00092 -0.00018 -0.00037 -0.00055 2.82764 R25 2.69225 -0.00193 0.00035 0.00098 0.00130 2.69355 R26 2.66352 -0.00718 -0.00240 -0.01018 -0.01256 2.65095 R27 2.31632 0.00204 0.00052 0.00046 0.00098 2.31730 R28 2.78830 0.00052 -0.00000 0.00594 0.00594 2.79423 R29 2.65595 0.00538 0.00161 0.01826 0.01986 2.67581 A1 2.10033 0.00004 0.00004 -0.00031 -0.00028 2.10005 A2 2.09887 0.00018 0.00021 0.00061 0.00082 2.09968 A3 2.08398 -0.00023 -0.00024 -0.00029 -0.00054 2.08344 A4 2.09770 -0.00006 0.00001 -0.00041 -0.00040 2.09730 A5 2.08302 -0.00019 -0.00026 -0.00009 -0.00035 2.08268 A6 2.10235 0.00026 0.00025 0.00050 0.00075 2.10311 A7 2.09325 0.00015 0.00019 0.00112 0.00131 2.09456 A8 2.07846 -0.00007 -0.00016 0.00048 0.00032 2.07878 A9 2.11146 -0.00007 -0.00003 -0.00161 -0.00164 2.10981 A10 2.11042 -0.00039 -0.00027 -0.00090 -0.00119 2.10923 A11 2.08225 0.00017 0.00020 -0.00022 -0.00003 2.08223 A12 2.09018 0.00022 0.00008 0.00130 0.00137 2.09155 A13 2.11656 -0.00059 -0.00047 -0.00519 -0.00566 2.11090 A14 2.08497 0.00007 0.00015 0.00188 0.00203 2.08699 A15 2.08138 0.00052 0.00033 0.00334 0.00366 2.08504 A16 2.09681 -0.00070 -0.00038 -0.00325 -0.00362 2.09319 A17 2.09448 0.00156 0.00098 0.00616 0.00714 2.10162 A18 2.09189 -0.00086 -0.00060 -0.00291 -0.00352 2.08837 A19 1.89518 0.00009 -0.00054 0.00006 -0.00055 1.89463 A20 2.31649 -0.00272 -0.00018 -0.02296 -0.02320 2.29330 A21 2.06873 0.00261 0.00073 0.02110 0.02166 2.09039 A22 2.25410 -0.00014 0.00015 -0.01203 -0.01188 2.24222 A23 1.92716 -0.00028 -0.00005 0.00227 0.00219 1.92934 A24 2.10176 0.00042 -0.00015 0.00966 0.00950 2.11126 A25 1.82051 0.00219 0.00159 0.00584 0.00748 1.82799 A26 2.24245 -0.00191 -0.00182 -0.00483 -0.00668 2.23577 A27 2.21903 -0.00028 0.00024 -0.00081 -0.00061 2.21843 A28 1.87386 0.00001 0.00033 0.00298 0.00314 1.87700 A29 1.88413 -0.00005 -0.00066 -0.00071 -0.00127 1.88286 A30 1.93739 0.00050 0.00174 0.01913 0.02083 1.95822 A31 1.87626 0.00004 -0.00121 -0.00450 -0.00579 1.87048 A32 1.91173 0.00019 0.00145 0.00198 0.00330 1.91503 A33 1.97668 -0.00067 -0.00166 -0.01859 -0.02024 1.95644 A34 1.90527 0.00054 0.00095 0.00712 0.00806 1.91333 A35 1.90579 0.00044 0.00052 0.00332 0.00380 1.90959 A36 1.94788 -0.00032 -0.00001 -0.00214 -0.00217 1.94571 A37 1.89279 0.00033 -0.00012 0.00091 0.00077 1.89356 A38 1.89241 -0.00033 0.00028 0.00185 0.00212 1.89454 A39 1.91884 -0.00062 -0.00161 -0.01087 -0.01250 1.90634 A40 2.21335 -0.00039 -0.00105 0.00055 -0.00062 2.21273 A41 2.10025 0.00098 -0.00043 0.00046 -0.00009 2.10016 A42 1.94098 -0.00076 -0.00065 -0.00305 -0.00379 1.93718 A43 1.99970 0.00074 0.00154 0.01063 0.01211 2.01181 A44 1.84014 -0.00122 -0.00027 -0.00472 -0.00496 1.83519 A45 1.95414 0.00050 -0.00261 -0.00952 -0.01209 1.94206 A46 2.00805 -0.00065 0.00915 -0.05731 -0.05526 1.95279 A47 1.96752 -0.00008 0.01021 -0.03133 -0.02580 1.94172 A48 2.07527 -0.00184 0.00796 -0.05631 -0.05282 2.02245 D1 0.00999 -0.00001 -0.00012 -0.00120 -0.00132 0.00867 D2 3.13573 0.00002 0.00010 -0.00091 -0.00081 3.13492 D3 -3.12686 0.00002 -0.00009 -0.00145 -0.00154 -3.12840 D4 -0.00112 0.00004 0.00013 -0.00117 -0.00104 -0.00216 D5 -0.00312 0.00004 0.00023 0.00142 0.00165 -0.00147 D6 3.13125 0.00002 0.00010 -0.00006 0.00003 3.13128 D7 3.13374 0.00001 0.00020 0.00167 0.00187 3.13560 D8 -0.01508 -0.00001 0.00007 0.00019 0.00025 -0.01483 D9 0.02890 0.00002 -0.00010 -0.00551 -0.00561 0.02328 D10 -3.14074 0.00003 0.00005 0.00192 0.00196 -3.13878 D11 -3.09698 -0.00000 -0.00032 -0.00579 -0.00611 -3.10309 D12 0.01657 0.00001 -0.00018 0.00164 0.00146 0.01804 D13 -0.01731 0.00001 0.00005 -0.00009 -0.00005 -0.01736 D14 -3.13330 -0.00008 -0.00034 -0.00109 -0.00143 -3.13473 D15 3.13145 0.00002 0.00018 0.00137 0.00155 3.13300 D16 0.01546 -0.00007 -0.00021 0.00038 0.00017 0.01563 D17 3.09789 -0.00008 0.00017 0.00624 0.00641 3.10430 D18 -0.04088 0.00000 -0.00015 0.00761 0.00747 -0.03342 D19 -0.01612 -0.00008 0.00003 -0.00105 -0.00103 -0.01714 D20 3.12830 0.00000 -0.00029 0.00032 0.00003 3.12832 D21 -3.11622 0.00004 -0.00021 -0.00082 -0.00103 -3.11725 D22 0.02255 -0.00004 0.00011 -0.00217 -0.00206 0.02050 D23 0.00024 0.00011 0.00017 0.00005 0.00022 0.00045 D24 3.13902 0.00003 0.00049 -0.00130 -0.00081 3.13820 D25 2.49187 -0.00076 -0.00507 -0.03695 -0.04205 2.44981 D26 -0.37177 0.00014 0.00592 -0.02677 -0.02082 -0.39259 D27 -0.64691 -0.00067 -0.00539 -0.03558 -0.04100 -0.68792 D28 2.77264 0.00023 0.00560 -0.02541 -0.01977 2.75287 D29 -3.13550 -0.00037 -0.00505 -0.01739 -0.02233 3.12536 D30 0.02602 -0.00038 -0.00179 -0.01144 -0.01323 0.01279 D31 0.08991 -0.00013 -0.00522 0.00828 0.00282 0.09273 D32 -3.03176 -0.00015 -0.00195 0.01423 0.01192 -3.01984 D33 -0.00345 0.00010 0.00097 0.00749 0.00847 0.00501 D34 -3.09487 0.00013 0.00072 0.00334 0.00418 -3.09069 D35 3.06809 -0.00037 0.00106 -0.01624 -0.01560 3.05249 D36 -0.02333 -0.00034 0.00081 -0.02039 -0.01988 -0.04322 D37 -3.09264 0.00152 -0.00798 0.02323 0.01277 -3.07986 D38 -0.66504 -0.00206 0.02760 -0.18842 -0.15833 -0.82337 D39 0.13939 0.00189 -0.00811 0.05198 0.04138 0.18078 D40 2.56699 -0.00168 0.02748 -0.15967 -0.12972 2.43727 D41 -2.70309 0.00023 0.02631 -0.06730 -0.04113 -2.74422 D42 -0.63683 0.00066 0.02867 -0.05070 -0.02204 -0.65887 D43 1.45732 0.00040 0.02706 -0.06725 -0.04016 1.41716 D44 0.41685 0.00024 0.02277 -0.07387 -0.05117 0.36567 D45 2.48310 0.00067 0.02512 -0.05727 -0.03208 2.45103 D46 -1.70593 0.00041 0.02352 -0.07382 -0.05020 -1.75613 D47 -2.19463 0.00040 0.00442 0.01972 0.02414 -2.17049 D48 -0.03799 0.00060 0.00189 0.01093 0.01279 -0.02520 D49 0.96488 0.00039 0.00736 0.02535 0.03272 0.99761 D50 3.12152 0.00060 0.00483 0.01656 0.02137 -3.14029 D51 -2.90552 0.00088 0.01035 0.00834 0.01871 -2.88681 D52 -0.02077 0.00028 0.00023 -0.00064 -0.00043 -0.02120 D53 0.18681 0.00079 0.01052 0.01226 0.02270 0.20951 D54 3.07156 0.00019 0.00039 0.00328 0.00356 3.07512 D55 1.17191 -0.00072 -0.00672 -0.06807 -0.07485 1.09707 D56 -0.92241 -0.00003 -0.00551 -0.06236 -0.06785 -0.99025 D57 -0.92724 -0.00097 -0.00808 -0.07679 -0.08490 -1.01214 D58 -3.02155 -0.00028 -0.00686 -0.07108 -0.07790 -3.09946 D59 -2.99381 -0.00080 -0.00718 -0.07274 -0.07994 -3.07375 D60 1.19506 -0.00011 -0.00596 -0.06702 -0.07294 1.12212 D61 2.93964 -0.00129 -0.01073 -0.01430 -0.02504 2.91460 D62 -1.15828 -0.00090 -0.01064 -0.01024 -0.02084 -1.17912 D63 0.03591 -0.00052 -0.00127 -0.00604 -0.00727 0.02864 D64 2.22118 -0.00013 -0.00117 -0.00198 -0.00308 2.21811 Item Value Threshold Converged? Maximum Force 0.007179 0.000450 NO RMS Force 0.001100 0.000300 NO Maximum Displacement 0.157749 0.001800 NO RMS Displacement 0.040586 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.489992 0.000000 3 H 2.487935 4.299760 0.000000 4 H 4.307901 2.482539 4.958532 0.000000 5 H 4.308202 4.965094 2.478613 4.294940 0.000000 6 H 8.554687 6.843891 8.463351 4.404803 6.647262 7 H 9.340458 7.876697 8.892870 5.398582 6.803335 8 H 9.267144 7.911571 8.730038 5.490885 6.612959 9 H 6.624334 5.740628 6.049109 3.887744 4.312483 10 H 7.149368 5.647637 7.108312 3.537184 5.567403 11 H 5.453673 4.165131 5.534327 2.481346 4.392437 12 H 8.632826 8.212553 7.238047 6.207971 4.869684 13 H 9.495474 8.736953 8.312569 6.469395 5.897316 14 C 1.086090 2.156921 2.155998 3.408567 3.411033 15 C 2.158234 1.086520 3.397100 2.161062 3.878642 16 C 2.158858 3.398384 1.086399 3.872263 2.159658 17 C 3.406500 2.146557 3.874553 1.084543 3.406675 18 C 3.409864 3.883011 2.143585 3.406795 1.082225 19 C 3.886586 3.401566 3.396075 2.152646 2.153471 20 C 7.495221 6.692197 6.518767 4.476501 4.227333 21 C 7.418599 6.238240 6.826492 3.838202 4.740222 22 C 6.239472 5.791967 5.088719 3.920968 2.801106 23 C 8.655270 7.199074 8.250160 4.727302 6.213741 24 C 6.278017 5.036791 6.056543 2.992254 4.488689 25 N 5.298571 4.586524 4.574230 2.662737 2.651070 26 N 6.139156 4.898876 5.795969 2.555656 4.016451 27 N 8.670190 7.970832 7.508411 5.783746 5.146640 28 O 6.249925 6.238316 4.733445 4.722975 2.444481 6 7 8 9 10 6 H 0.000000 7 H 1.766999 0.000000 8 H 1.771646 1.765326 0.000000 9 H 3.657797 4.505416 3.393124 0.000000 10 H 2.414714 3.830298 2.862302 1.789835 0.000000 11 H 3.841596 5.079592 4.360214 1.787877 1.771044 12 H 5.168717 4.010782 4.502978 5.194161 5.854192 13 H 4.224491 2.862855 3.219351 4.868579 5.248166 14 C 7.543833 8.283842 8.210122 5.636216 6.190089 15 C 6.490790 7.381732 7.370976 5.060864 5.245883 16 C 7.484227 8.001108 7.871149 5.259129 6.161881 17 C 5.163369 5.999643 6.004858 3.940994 4.067534 18 C 6.376245 6.756307 6.612237 4.185620 5.197243 19 C 5.085224 5.614048 5.537095 3.374748 4.025574 20 C 3.422263 2.792787 3.066524 3.474489 3.904092 21 C 2.161789 2.132612 2.162976 2.775333 2.691242 22 C 4.409885 4.141643 4.276585 3.449219 4.247275 23 C 1.094180 1.096299 1.097360 3.469959 2.756656 24 C 3.021338 4.131648 3.304095 1.099082 1.090915 25 N 4.023154 4.334777 4.253100 2.653658 3.318198 26 N 2.682068 3.355861 3.157275 2.141167 2.098278 27 N 4.208308 2.996747 3.562106 4.694570 5.114695 28 O 5.606868 5.172507 5.386955 4.448819 5.425402 11 12 13 14 15 11 H 0.000000 12 H 6.141402 0.000000 13 H 6.006971 1.683288 0.000000 14 C 4.532070 7.597178 8.419199 0.000000 15 C 3.683700 7.331516 7.945109 1.395628 0.000000 16 C 4.585134 6.728948 7.683719 1.396569 2.410431 17 C 2.685285 6.131642 6.618375 2.421981 1.394047 18 C 3.829019 5.399917 6.304986 2.426974 2.796519 19 C 2.772625 5.025925 5.661354 2.800499 2.420284 20 C 4.252099 2.001154 2.050560 6.414447 5.895329 21 C 3.370348 3.305065 2.840908 6.341738 5.583270 22 C 3.962158 2.519777 3.287041 5.175021 4.874500 23 C 4.071838 4.188035 3.148144 7.600076 6.693855 24 C 1.091412 5.342907 5.027488 5.285139 4.476333 25 N 2.674704 3.851998 4.291646 4.212491 3.713975 26 N 2.107217 4.248565 4.142593 5.078899 4.255725 27 N 5.625303 1.017355 1.014411 7.604651 7.162889 28 O 4.959390 2.513089 3.790166 5.255617 5.248121 16 17 18 19 20 16 C 0.000000 17 C 2.788181 0.000000 18 C 1.393522 2.428945 0.000000 19 C 2.415065 1.402951 1.402732 0.000000 20 C 5.783561 4.569894 4.429865 3.642870 0.000000 21 C 5.955331 4.192783 4.683179 3.592119 1.355141 22 C 4.410689 3.687079 3.051378 2.516679 1.467228 23 C 7.341281 5.311708 6.114416 4.943175 2.568712 24 C 5.136454 3.279285 4.134848 3.034225 3.424180 25 N 3.704266 2.442899 2.433394 1.412010 2.273275 26 N 4.845817 2.876695 3.700757 2.453177 2.285543 27 N 6.874922 5.870850 5.520726 4.899573 1.393502 28 O 4.273921 4.276389 3.003191 3.000043 2.424217 21 22 23 24 25 21 C 0.000000 22 C 2.292281 0.000000 23 C 1.496320 3.760891 0.000000 24 C 2.453029 3.437649 3.092275 0.000000 25 N 2.256433 1.402824 3.688130 2.389675 0.000000 26 N 1.425365 2.322953 2.542723 1.478644 1.415977 27 N 2.505135 2.474872 3.211593 4.745917 3.592052 28 O 3.479571 1.226262 4.909841 4.549595 2.355261 26 27 28 26 N 0.000000 27 N 3.654399 0.000000 28 O 3.507993 2.926401 0.000000 Framework group C1[X(C11H13N3O)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -5.153326 -0.124059 -0.301507 2 1 0 -3.748864 -1.930509 -1.283487 3 1 0 -4.057592 1.788326 0.852605 4 1 0 -1.274527 -1.808890 -1.122651 5 1 0 -1.588457 1.884695 1.046539 6 1 0 3.030375 -2.595403 -0.621153 7 1 0 4.092847 -1.239422 -1.014540 8 1 0 3.917403 -1.758130 0.663714 9 1 0 0.859771 -1.501721 2.112310 10 1 0 1.308114 -2.869865 1.048976 11 1 0 -0.378935 -2.337098 1.130345 12 1 0 3.051171 2.561244 -0.268739 13 1 0 4.211137 1.396971 0.095135 14 6 0 -4.071142 -0.082115 -0.219586 15 6 0 -3.283304 -1.096430 -0.765713 16 6 0 -3.454561 0.990296 0.428616 17 6 0 -1.893627 -1.042267 -0.669620 18 6 0 -2.067753 1.050244 0.551384 19 6 0 -1.281404 0.028113 -0.000484 20 6 0 2.293439 0.712995 -0.148598 21 6 0 2.245312 -0.641204 -0.133188 22 6 0 0.929469 1.230461 0.008162 23 6 0 3.372632 -1.614425 -0.277972 24 6 0 0.658707 -1.999528 1.153277 25 7 0 0.124400 0.086904 0.117969 26 7 0 0.900931 -1.092315 0.011051 27 7 0 3.344246 1.594980 -0.393047 28 8 0 0.557155 2.398752 -0.005877 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2410208 0.4143075 0.3319303 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 979.3863839761 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -666.450410580 A.U. after 13 cycles Convg = 0.4123D-08 -V/T = 2.0096 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004259541 RMS 0.000791433 Step number 17 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.13D+00 RLast= 3.32D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00302 0.00583 0.01322 0.01851 0.01906 Eigenvalues --- 0.01920 0.01967 0.02007 0.02012 0.02021 Eigenvalues --- 0.02033 0.02089 0.02190 0.02273 0.02519 Eigenvalues --- 0.03009 0.03097 0.03175 0.03287 0.03749 Eigenvalues --- 0.04667 0.07331 0.07714 0.07856 0.08085 Eigenvalues --- 0.15742 0.15935 0.15987 0.15995 0.15998 Eigenvalues --- 0.15999 0.16001 0.16004 0.16058 0.16104 Eigenvalues --- 0.16269 0.16606 0.17015 0.19647 0.21722 Eigenvalues --- 0.21992 0.22014 0.22904 0.23625 0.24543 Eigenvalues --- 0.24955 0.25018 0.26371 0.29241 0.34513 Eigenvalues --- 0.34541 0.34662 0.34671 0.34990 0.35321 Eigenvalues --- 0.37458 0.39801 0.40150 0.42442 0.43135 Eigenvalues --- 0.43845 0.43870 0.43903 0.44037 0.44144 Eigenvalues --- 0.44438 0.44847 0.45367 0.49690 0.52942 Eigenvalues --- 0.54137 0.60172 0.61214 0.62523 0.64464 Eigenvalues --- 0.65393 0.84214 0.966461000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 0.552 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.16665 -0.16665 Cosine: 0.552 > 0.500 Length: 1.806 GDIIS step was calculated using 2 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.03813914 RMS(Int)= 0.00087163 Iteration 2 RMS(Cart)= 0.00103307 RMS(Int)= 0.00015200 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00015200 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05241 0.00018 -0.00064 -0.00043 -0.00107 2.05134 R2 2.05322 0.00023 -0.00073 -0.00034 -0.00108 2.05215 R3 2.05300 0.00022 -0.00079 -0.00044 -0.00123 2.05177 R4 2.04949 0.00017 -0.00061 -0.00050 -0.00112 2.04837 R5 2.04511 0.00006 -0.00044 -0.00056 -0.00100 2.04411 R6 2.06770 -0.00009 -0.00014 0.00031 0.00016 2.06787 R7 2.07170 0.00008 0.00003 -0.00049 -0.00046 2.07124 R8 2.07371 0.00118 -0.00066 0.00272 0.00206 2.07577 R9 2.07696 0.00008 -0.00037 -0.00010 -0.00047 2.07649 R10 2.06153 0.00078 -0.00026 0.00225 0.00199 2.06352 R11 2.06247 0.00011 -0.00024 0.00043 0.00019 2.06266 R12 1.92252 -0.00169 0.00122 -0.00208 -0.00087 1.92166 R13 1.91696 -0.00173 0.00184 -0.00141 0.00043 1.91739 R14 2.63735 -0.00007 0.00011 -0.00009 0.00002 2.63737 R15 2.63913 0.00003 0.00001 0.00015 0.00016 2.63930 R16 2.63437 0.00005 -0.00006 0.00029 0.00023 2.63460 R17 2.63338 -0.00000 0.00008 0.00016 0.00024 2.63361 R18 2.65119 -0.00027 0.00014 -0.00079 -0.00065 2.65054 R19 2.65078 0.00008 0.00004 0.00042 0.00046 2.65124 R20 2.66831 0.00040 -0.00097 0.00089 -0.00008 2.66823 R21 2.56085 0.00008 -0.00037 0.00039 -0.00007 2.56078 R22 2.77266 -0.00211 -0.00080 -0.00535 -0.00619 2.76647 R23 2.63334 -0.00242 0.00345 -0.00216 0.00129 2.63463 R24 2.82764 -0.00110 -0.00009 -0.00333 -0.00342 2.82422 R25 2.69355 -0.00426 0.00022 -0.00593 -0.00574 2.68781 R26 2.65095 -0.00324 -0.00209 -0.00960 -0.01162 2.63933 R27 2.31730 0.00222 0.00016 0.00331 0.00347 2.32077 R28 2.79423 -0.00150 0.00099 -0.00308 -0.00209 2.79214 R29 2.67581 0.00079 0.00331 0.00611 0.00949 2.68530 A1 2.10005 -0.00001 -0.00005 -0.00019 -0.00024 2.09981 A2 2.09968 0.00008 0.00014 0.00068 0.00082 2.10050 A3 2.08344 -0.00007 -0.00009 -0.00049 -0.00058 2.08286 A4 2.09730 0.00005 -0.00007 0.00041 0.00035 2.09765 A5 2.08268 -0.00013 -0.00006 -0.00100 -0.00106 2.08162 A6 2.10311 0.00007 0.00013 0.00060 0.00073 2.10383 A7 2.09456 0.00005 0.00022 0.00073 0.00095 2.09550 A8 2.07878 -0.00013 0.00005 -0.00085 -0.00080 2.07798 A9 2.10981 0.00008 -0.00027 0.00012 -0.00015 2.10966 A10 2.10923 -0.00002 -0.00020 -0.00039 -0.00059 2.10864 A11 2.08223 0.00013 -0.00000 0.00075 0.00074 2.08297 A12 2.09155 -0.00011 0.00023 -0.00033 -0.00010 2.09145 A13 2.11090 0.00022 -0.00094 0.00009 -0.00085 2.11005 A14 2.08699 -0.00003 0.00034 0.00002 0.00036 2.08736 A15 2.08504 -0.00018 0.00061 -0.00013 0.00048 2.08552 A16 2.09319 0.00020 -0.00060 0.00026 -0.00035 2.09284 A17 2.10162 -0.00024 0.00119 0.00002 0.00121 2.10282 A18 2.08837 0.00003 -0.00059 -0.00026 -0.00085 2.08752 A19 1.89463 0.00014 -0.00009 -0.00021 -0.00034 1.89430 A20 2.29330 -0.00085 -0.00387 -0.00460 -0.00847 2.28483 A21 2.09039 0.00070 0.00361 0.00461 0.00819 2.09858 A22 2.24222 0.00151 -0.00198 0.00600 0.00401 2.24623 A23 1.92934 0.00005 0.00036 -0.00002 0.00033 1.92968 A24 2.11126 -0.00156 0.00158 -0.00611 -0.00453 2.10673 A25 1.82799 -0.00021 0.00125 0.00237 0.00375 1.83174 A26 2.23577 0.00016 -0.00111 -0.00269 -0.00388 2.23189 A27 2.21843 0.00006 -0.00010 0.00056 0.00038 2.21881 A28 1.87700 0.00102 0.00052 0.00499 0.00548 1.88248 A29 1.88286 0.00004 -0.00021 -0.00166 -0.00185 1.88102 A30 1.95822 -0.00201 0.00347 -0.01083 -0.00736 1.95086 A31 1.87048 0.00013 -0.00096 0.00131 0.00034 1.87081 A32 1.91503 -0.00090 0.00055 -0.00313 -0.00261 1.91242 A33 1.95644 0.00180 -0.00337 0.00972 0.00636 1.96280 A34 1.91333 0.00013 0.00134 0.00180 0.00315 1.91648 A35 1.90959 -0.00001 0.00063 0.00207 0.00270 1.91229 A36 1.94571 0.00031 -0.00036 0.00218 0.00181 1.94752 A37 1.89356 0.00026 0.00013 0.00063 0.00074 1.89431 A38 1.89454 -0.00086 0.00035 -0.00493 -0.00459 1.88995 A39 1.90634 0.00016 -0.00208 -0.00184 -0.00394 1.90240 A40 2.21273 0.00014 -0.00010 -0.00414 -0.00483 2.20790 A41 2.10016 -0.00060 -0.00001 -0.00756 -0.00813 2.09203 A42 1.93718 0.00029 -0.00063 -0.00076 -0.00163 1.93555 A43 2.01181 -0.00107 0.00202 -0.00435 -0.00240 2.00941 A44 1.83519 -0.00027 -0.00083 -0.00157 -0.00228 1.83291 A45 1.94206 0.00121 -0.00201 0.00112 -0.00095 1.94111 A46 1.95279 0.00026 -0.00921 0.01348 0.00325 1.95605 A47 1.94172 -0.00163 -0.00430 0.00567 0.00070 1.94242 A48 2.02245 -0.00053 -0.00880 0.00843 -0.00102 2.02143 D1 0.00867 -0.00000 -0.00022 -0.00060 -0.00082 0.00785 D2 3.13492 0.00001 -0.00014 0.00027 0.00013 3.13505 D3 -3.12840 -0.00000 -0.00026 -0.00156 -0.00182 -3.13022 D4 -0.00216 0.00001 -0.00017 -0.00070 -0.00087 -0.00303 D5 -0.00147 0.00000 0.00027 0.00026 0.00054 -0.00093 D6 3.13128 0.00000 0.00001 -0.00029 -0.00029 3.13100 D7 3.13560 0.00000 0.00031 0.00123 0.00154 3.13714 D8 -0.01483 0.00000 0.00004 0.00067 0.00071 -0.01411 D9 0.02328 0.00001 -0.00094 -0.00208 -0.00302 0.02026 D10 -3.13878 -0.00001 0.00033 -0.00050 -0.00017 -3.13895 D11 -3.10309 -0.00000 -0.00102 -0.00295 -0.00397 -3.10706 D12 0.01804 -0.00002 0.00024 -0.00137 -0.00113 0.01691 D13 -0.01736 -0.00001 -0.00001 -0.00008 -0.00009 -0.01745 D14 -3.13473 0.00000 -0.00024 0.00088 0.00064 -3.13408 D15 3.13300 -0.00001 0.00026 0.00046 0.00071 3.13371 D16 0.01563 0.00000 0.00003 0.00142 0.00145 0.01708 D17 3.10430 0.00001 0.00107 0.00502 0.00609 3.11039 D18 -0.03342 -0.00002 0.00124 0.00022 0.00147 -0.03195 D19 -0.01714 0.00002 -0.00017 0.00347 0.00330 -0.01384 D20 3.12832 -0.00000 0.00000 -0.00132 -0.00132 3.12700 D21 -3.11725 -0.00001 -0.00017 -0.00253 -0.00270 -3.11996 D22 0.02050 0.00002 -0.00034 0.00223 0.00188 0.02238 D23 0.00045 -0.00002 0.00004 -0.00348 -0.00345 -0.00299 D24 3.13820 0.00001 -0.00014 0.00128 0.00114 3.13934 D25 2.44981 -0.00016 -0.00701 -0.01735 -0.02428 2.42553 D26 -0.39259 0.00055 -0.00347 0.03787 0.03431 -0.35827 D27 -0.68792 -0.00018 -0.00683 -0.02214 -0.02889 -0.71681 D28 2.75287 0.00053 -0.00329 0.03308 0.02970 2.78257 D29 3.12536 -0.00008 -0.00372 -0.00690 -0.01060 3.11476 D30 0.01279 -0.00004 -0.00221 -0.00179 -0.00399 0.00880 D31 0.09273 0.00002 0.00047 -0.00503 -0.00463 0.08810 D32 -3.01984 0.00006 0.00199 0.00008 0.00199 -3.01785 D33 0.00501 0.00013 0.00141 0.00573 0.00716 0.01217 D34 -3.09069 0.00001 0.00070 0.00017 0.00092 -3.08977 D35 3.05249 -0.00007 -0.00260 0.00348 0.00078 3.05327 D36 -0.04322 -0.00018 -0.00331 -0.00208 -0.00545 -0.04866 D37 -3.07986 0.00056 0.00213 -0.00852 -0.00675 -3.08661 D38 -0.82337 -0.00107 -0.02639 0.02369 -0.00234 -0.82571 D39 0.18078 0.00072 0.00690 -0.00615 0.00040 0.18118 D40 2.43727 -0.00091 -0.02162 0.02606 0.00480 2.44207 D41 -2.74422 0.00057 -0.00685 0.08345 0.07656 -2.66766 D42 -0.65887 -0.00005 -0.00367 0.08067 0.07700 -0.58188 D43 1.41716 0.00066 -0.00669 0.08640 0.07972 1.49688 D44 0.36567 0.00055 -0.00853 0.07799 0.06945 0.43512 D45 2.45103 -0.00006 -0.00535 0.07521 0.06988 2.52091 D46 -1.75613 0.00065 -0.00837 0.08095 0.07260 -1.68352 D47 -2.17049 -0.00069 0.00402 -0.00027 0.00376 -2.16672 D48 -0.02520 -0.00003 0.00213 -0.00273 -0.00061 -0.02581 D49 0.99761 -0.00071 0.00545 0.00416 0.00961 1.00722 D50 -3.14029 -0.00005 0.00356 0.00170 0.00524 -3.13506 D51 -2.88681 0.00064 0.00312 0.04432 0.04748 -2.83933 D52 -0.02120 -0.00014 -0.00007 -0.00756 -0.00764 -0.02884 D53 0.20951 0.00076 0.00378 0.04968 0.05350 0.26300 D54 3.07512 -0.00003 0.00059 -0.00219 -0.00162 3.07350 D55 1.09707 -0.00043 -0.01247 -0.03930 -0.05175 1.04531 D56 -0.99025 -0.00023 -0.01131 -0.03499 -0.04632 -1.03658 D57 -1.01214 -0.00022 -0.01415 -0.03966 -0.05377 -1.06591 D58 -3.09946 -0.00002 -0.01298 -0.03534 -0.04835 3.13538 D59 -3.07375 -0.00014 -0.01332 -0.03654 -0.04984 -3.12359 D60 1.12212 0.00006 -0.01216 -0.03223 -0.04441 1.07770 D61 2.91460 -0.00047 -0.00417 -0.04095 -0.04508 2.86952 D62 -1.17912 -0.00124 -0.00347 -0.04669 -0.05014 -1.22925 D63 0.02864 0.00013 -0.00121 0.00657 0.00536 0.03401 D64 2.21811 -0.00064 -0.00051 0.00083 0.00031 2.21842 Item Value Threshold Converged? Maximum Force 0.004260 0.000450 NO RMS Force 0.000791 0.000300 NO Maximum Displacement 0.174558 0.001800 NO RMS Displacement 0.038247 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.489530 0.000000 3 H 2.489069 4.299392 0.000000 4 H 4.306722 2.480501 4.957696 0.000000 5 H 4.307404 4.963282 2.476600 4.294563 0.000000 6 H 8.515745 6.780862 8.450772 4.339574 6.653890 7 H 9.326822 7.857720 8.886817 5.384721 6.806527 8 H 9.237309 7.843933 8.738252 5.414464 6.641888 9 H 6.731914 5.814955 6.159924 3.918679 4.398219 10 H 7.146066 5.615475 7.126715 3.489002 5.594051 11 H 5.477999 4.205194 5.533361 2.511574 4.370916 12 H 8.624301 8.190405 7.246370 6.187574 4.892625 13 H 9.485920 8.705959 8.325371 6.435149 5.923662 14 C 1.085525 2.156668 2.156114 3.408300 3.410322 15 C 2.157629 1.085950 3.396637 2.160324 3.877394 16 C 2.158964 3.397785 1.085749 3.872060 2.158821 17 C 3.406359 2.145545 3.874191 1.083951 3.406039 18 C 3.409764 3.881708 2.142669 3.406395 1.081697 19 C 3.886721 3.400342 3.395716 2.152305 2.153478 20 C 7.478977 6.664516 6.515943 4.449203 4.237517 21 C 7.403931 6.208845 6.826853 3.805248 4.752866 22 C 6.230745 5.776796 5.086903 3.906744 2.808063 23 C 8.631350 7.154162 8.248318 4.679377 6.227373 24 C 6.313436 5.057704 6.093110 2.993370 4.516193 25 N 5.298649 4.585982 4.572967 2.664219 2.650484 26 N 6.134420 4.883810 5.799634 2.534928 4.026975 27 N 8.652459 7.938292 7.509406 5.753383 5.163872 28 O 6.244546 6.231060 4.729578 4.718734 2.445102 6 7 8 9 10 6 H 0.000000 7 H 1.770412 0.000000 8 H 1.771405 1.766226 0.000000 9 H 3.667826 4.454020 3.304711 0.000000 10 H 2.470295 3.854490 2.823391 1.792474 0.000000 11 H 3.891635 5.099395 4.309802 1.789459 1.772451 12 H 5.142814 3.968302 4.557044 5.184238 5.875358 13 H 4.204503 2.800424 3.280703 4.832082 5.266699 14 C 7.508695 8.272556 8.182949 5.739353 6.187931 15 C 6.441530 7.367363 7.321148 5.144291 5.226598 16 C 7.465953 7.994765 7.867902 5.365442 6.173965 17 C 5.116205 5.987590 5.953431 4.004253 4.043894 18 C 6.367335 6.754002 6.617648 4.277829 5.212702 19 C 5.063747 5.609115 5.518362 3.444537 4.025488 20 C 3.407865 2.774641 3.100942 3.456985 3.920235 21 C 2.155084 2.128959 2.166679 2.749803 2.705232 22 C 4.392405 4.128725 4.293104 3.457071 4.255141 23 C 1.094267 1.096055 1.098450 3.429282 2.771898 24 C 3.053989 4.131097 3.247348 1.098834 1.091966 25 N 4.017612 4.338039 4.244009 2.676090 3.320568 26 N 2.678481 3.363709 3.126874 2.141284 2.094749 27 N 4.180613 2.953900 3.614728 4.670969 5.131443 28 O 5.587390 5.155836 5.412302 4.465169 5.435832 11 12 13 14 15 11 H 0.000000 12 H 6.121912 0.000000 13 H 5.985047 1.684945 0.000000 14 C 4.553341 7.590096 8.410716 0.000000 15 C 3.715188 7.315945 7.923494 1.395636 0.000000 16 C 4.589459 6.732475 7.689170 1.396656 2.410106 17 C 2.709482 6.116552 6.595177 2.422598 1.394170 18 C 3.820090 5.408631 6.314964 2.427054 2.795785 19 C 2.770332 5.022962 5.654775 2.801198 2.420021 20 C 4.232981 2.001869 2.050721 6.399540 5.873108 21 C 3.364431 3.303237 2.834115 6.328632 5.560933 22 C 3.933058 2.528541 3.289951 5.166757 4.861916 23 C 4.076890 4.183785 3.141065 7.578742 6.659937 24 C 1.091511 5.340883 5.015063 5.319426 4.502294 25 N 2.652316 3.854473 4.288247 4.213134 3.714284 26 N 2.103477 4.249523 4.135577 5.075253 4.245501 27 N 5.606116 1.016897 1.014638 7.588866 7.137900 28 O 4.928621 2.521791 3.794616 5.250511 5.241792 16 17 18 19 20 16 C 0.000000 17 C 2.788470 0.000000 18 C 1.393647 2.428614 0.000000 19 C 2.415720 1.402607 1.402977 0.000000 20 C 5.777369 4.547474 4.428396 3.631565 0.000000 21 C 5.952108 4.169308 4.684877 3.583328 1.355105 22 C 4.407105 3.673821 3.050108 2.508105 1.463953 23 C 7.334068 5.278017 6.113993 4.929997 2.569507 24 C 5.171862 3.296886 4.164514 3.055492 3.418164 25 N 3.704355 2.443406 2.432968 1.411967 2.269111 26 N 4.848028 2.864383 3.705713 2.451751 2.283252 27 N 6.870947 5.846814 5.522979 4.889869 1.394186 28 O 4.270062 4.270522 3.000085 2.994758 2.420558 21 22 23 24 25 21 C 0.000000 22 C 2.289262 0.000000 23 C 1.494511 3.756753 0.000000 24 C 2.447676 3.433654 3.084947 0.000000 25 N 2.256033 1.396674 3.685550 2.392083 0.000000 26 N 1.422328 2.320749 2.535258 1.477538 1.421001 27 N 2.500914 2.478450 3.206034 4.738176 3.590594 28 O 3.477622 1.228099 4.906726 4.548731 2.351507 26 27 28 26 N 0.000000 27 N 3.650825 0.000000 28 O 3.508548 2.930041 0.000000 Framework group C1[X(C11H13N3O)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -5.145572 -0.138964 -0.350311 2 1 0 -3.718611 -1.946891 -1.295265 3 1 0 -4.074332 1.783299 0.812794 4 1 0 -1.249855 -1.819112 -1.090811 5 1 0 -1.611137 1.887306 1.048162 6 1 0 3.010307 -2.559675 -0.724086 7 1 0 4.097765 -1.192877 -1.013323 8 1 0 3.885483 -1.817144 0.625207 9 1 0 0.959577 -1.513129 2.131118 10 1 0 1.304502 -2.886813 1.032491 11 1 0 -0.357711 -2.296991 1.207822 12 1 0 3.043604 2.565328 -0.297738 13 1 0 4.206799 1.396355 0.047979 14 6 0 -4.065691 -0.092714 -0.249905 15 6 0 -3.265277 -1.107890 -0.775791 16 6 0 -3.463153 0.984997 0.402886 17 6 0 -1.877457 -1.049465 -0.656406 18 6 0 -2.078680 1.049252 0.549025 19 6 0 -1.279620 0.027196 0.014936 20 6 0 2.281300 0.719951 -0.152989 21 6 0 2.238738 -0.634413 -0.138909 22 6 0 0.921108 1.230201 0.027787 23 6 0 3.360048 -1.606432 -0.316127 24 6 0 0.691070 -1.995753 1.181165 25 7 0 0.123496 0.091235 0.159206 26 7 0 0.902487 -1.090468 0.032739 27 7 0 3.330502 1.597711 -0.422182 28 8 0 0.547433 2.400047 0.020449 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2357142 0.4154272 0.3330232 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 979.8524591686 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -666.450811357 A.U. after 12 cycles Convg = 0.5502D-08 -V/T = 2.0096 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002832746 RMS 0.000553581 Step number 18 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.38D+00 RLast= 2.50D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00271 0.00564 0.01051 0.01851 0.01906 Eigenvalues --- 0.01920 0.01967 0.02007 0.02012 0.02021 Eigenvalues --- 0.02033 0.02081 0.02146 0.02326 0.02546 Eigenvalues --- 0.02994 0.03111 0.03169 0.03361 0.03819 Eigenvalues --- 0.04384 0.07346 0.07721 0.07895 0.08131 Eigenvalues --- 0.15737 0.15945 0.15993 0.15994 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16088 0.16128 Eigenvalues --- 0.16345 0.16694 0.16840 0.19210 0.21866 Eigenvalues --- 0.22008 0.22056 0.23591 0.24286 0.24447 Eigenvalues --- 0.24959 0.25121 0.26132 0.28990 0.34518 Eigenvalues --- 0.34546 0.34664 0.34676 0.34972 0.35216 Eigenvalues --- 0.37455 0.39789 0.40152 0.42505 0.43236 Eigenvalues --- 0.43846 0.43872 0.43914 0.44038 0.44152 Eigenvalues --- 0.44437 0.44846 0.45651 0.49567 0.53465 Eigenvalues --- 0.55423 0.60535 0.61431 0.63405 0.65171 Eigenvalues --- 0.68647 0.82499 0.967731000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 0.805 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.60627 -0.60627 Cosine: 0.805 > 0.500 Length: 1.243 GDIIS step was calculated using 2 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.03028982 RMS(Int)= 0.00067714 Iteration 2 RMS(Cart)= 0.00075664 RMS(Int)= 0.00015565 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00015565 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05134 0.00056 -0.00065 0.00075 0.00011 2.05145 R2 2.05215 0.00063 -0.00065 0.00080 0.00015 2.05230 R3 2.05177 0.00066 -0.00074 0.00085 0.00011 2.05187 R4 2.04837 0.00045 -0.00068 0.00038 -0.00030 2.04807 R5 2.04411 0.00042 -0.00060 0.00069 0.00009 2.04420 R6 2.06787 0.00007 0.00010 0.00022 0.00032 2.06818 R7 2.07124 0.00003 -0.00028 -0.00006 -0.00034 2.07090 R8 2.07577 0.00060 0.00125 0.00028 0.00152 2.07729 R9 2.07649 0.00018 -0.00028 0.00012 -0.00017 2.07633 R10 2.06352 0.00025 0.00120 -0.00031 0.00089 2.06441 R11 2.06266 0.00011 0.00011 0.00001 0.00012 2.06278 R12 1.92166 -0.00138 -0.00053 -0.00053 -0.00105 1.92060 R13 1.91739 -0.00212 0.00026 -0.00152 -0.00126 1.91613 R14 2.63737 -0.00015 0.00001 -0.00029 -0.00028 2.63709 R15 2.63930 -0.00006 0.00010 -0.00024 -0.00015 2.63915 R16 2.63460 0.00008 0.00014 0.00020 0.00034 2.63494 R17 2.63361 -0.00011 0.00014 -0.00022 -0.00008 2.63353 R18 2.65054 -0.00011 -0.00039 0.00027 -0.00013 2.65042 R19 2.65124 -0.00008 0.00028 -0.00028 0.00000 2.65124 R20 2.66823 0.00135 -0.00005 0.00208 0.00203 2.67026 R21 2.56078 0.00036 -0.00004 0.00009 -0.00009 2.56068 R22 2.76647 -0.00032 -0.00375 0.00030 -0.00351 2.76296 R23 2.63463 -0.00283 0.00078 0.00049 0.00128 2.63591 R24 2.82422 -0.00017 -0.00207 0.00045 -0.00163 2.82259 R25 2.68781 -0.00165 -0.00348 -0.00105 -0.00456 2.68325 R26 2.63933 0.00099 -0.00705 0.00205 -0.00489 2.63444 R27 2.32077 0.00044 0.00210 -0.00041 0.00170 2.32247 R28 2.79214 -0.00075 -0.00127 0.00052 -0.00075 2.79140 R29 2.68530 -0.00119 0.00576 0.00201 0.00789 2.69319 A1 2.09981 0.00001 -0.00014 0.00013 -0.00002 2.09980 A2 2.10050 -0.00002 0.00050 -0.00023 0.00026 2.10077 A3 2.08286 0.00001 -0.00035 0.00010 -0.00025 2.08261 A4 2.09765 0.00002 0.00021 -0.00019 0.00002 2.09767 A5 2.08162 -0.00001 -0.00064 0.00018 -0.00046 2.08116 A6 2.10383 -0.00000 0.00044 -0.00000 0.00044 2.10427 A7 2.09550 -0.00006 0.00057 -0.00030 0.00027 2.09578 A8 2.07798 -0.00006 -0.00048 0.00020 -0.00028 2.07770 A9 2.10966 0.00011 -0.00009 0.00010 0.00001 2.10967 A10 2.10864 0.00005 -0.00036 0.00001 -0.00035 2.10828 A11 2.08297 0.00009 0.00045 0.00020 0.00065 2.08361 A12 2.09145 -0.00014 -0.00006 -0.00026 -0.00032 2.09113 A13 2.11005 0.00033 -0.00052 0.00093 0.00041 2.11046 A14 2.08736 -0.00012 0.00022 -0.00084 -0.00062 2.08673 A15 2.08552 -0.00020 0.00029 -0.00006 0.00023 2.08574 A16 2.09284 0.00023 -0.00021 0.00013 -0.00008 2.09276 A17 2.10282 -0.00003 0.00073 0.00218 0.00291 2.10573 A18 2.08752 -0.00019 -0.00051 -0.00231 -0.00283 2.08469 A19 1.89430 -0.00024 -0.00021 -0.00097 -0.00122 1.89307 A20 2.28483 0.00076 -0.00513 0.00103 -0.00409 2.28073 A21 2.09858 -0.00051 0.00497 -0.00013 0.00485 2.10343 A22 2.24623 0.00094 0.00243 0.00107 0.00351 2.24974 A23 1.92968 0.00028 0.00020 0.00072 0.00090 1.93058 A24 2.10673 -0.00122 -0.00274 -0.00152 -0.00426 2.10247 A25 1.83174 -0.00044 0.00227 0.00162 0.00408 1.83582 A26 2.23189 0.00062 -0.00235 0.00090 -0.00156 2.23032 A27 2.21881 -0.00018 0.00023 -0.00244 -0.00231 2.21649 A28 1.88248 0.00045 0.00332 -0.00118 0.00211 1.88458 A29 1.88102 0.00005 -0.00112 0.00036 -0.00074 1.88028 A30 1.95086 -0.00132 -0.00446 -0.00389 -0.00836 1.94250 A31 1.87081 0.00021 0.00020 0.00308 0.00329 1.87410 A32 1.91242 -0.00059 -0.00158 -0.00216 -0.00376 1.90866 A33 1.96280 0.00125 0.00385 0.00391 0.00777 1.97057 A34 1.91648 -0.00024 0.00191 -0.00172 0.00019 1.91666 A35 1.91229 -0.00029 0.00164 -0.00152 0.00012 1.91240 A36 1.94752 0.00033 0.00110 0.00165 0.00275 1.95027 A37 1.89431 -0.00008 0.00045 -0.00111 -0.00067 1.89364 A38 1.88995 -0.00019 -0.00278 0.00092 -0.00186 1.88809 A39 1.90240 0.00046 -0.00239 0.00176 -0.00063 1.90177 A40 2.20790 0.00010 -0.00293 -0.00148 -0.00526 2.20264 A41 2.09203 -0.00021 -0.00493 -0.00106 -0.00682 2.08521 A42 1.93555 -0.00001 -0.00099 -0.00278 -0.00413 1.93142 A43 2.00941 -0.00068 -0.00146 0.00076 -0.00078 2.00863 A44 1.83291 0.00039 -0.00138 0.00118 -0.00005 1.83286 A45 1.94111 0.00026 -0.00058 -0.00191 -0.00257 1.93854 A46 1.95605 -0.00003 0.00197 -0.02030 -0.01918 1.93687 A47 1.94242 -0.00148 0.00042 -0.01783 -0.01793 1.92449 A48 2.02143 -0.00048 -0.00062 -0.01727 -0.01838 2.00305 D1 0.00785 0.00001 -0.00050 0.00060 0.00011 0.00796 D2 3.13505 0.00001 0.00008 0.00014 0.00022 3.13527 D3 -3.13022 0.00002 -0.00110 0.00184 0.00074 -3.12948 D4 -0.00303 0.00002 -0.00053 0.00138 0.00085 -0.00218 D5 -0.00093 -0.00000 0.00033 0.00027 0.00059 -0.00034 D6 3.13100 0.00001 -0.00017 0.00112 0.00094 3.13194 D7 3.13714 -0.00002 0.00093 -0.00098 -0.00004 3.13710 D8 -0.01411 -0.00000 0.00043 -0.00012 0.00031 -0.01380 D9 0.02026 0.00004 -0.00183 0.00236 0.00053 0.02079 D10 -3.13895 -0.00003 -0.00011 -0.00125 -0.00136 -3.14031 D11 -3.10706 0.00005 -0.00241 0.00282 0.00041 -3.10665 D12 0.01691 -0.00002 -0.00068 -0.00079 -0.00148 0.01543 D13 -0.01745 -0.00000 -0.00006 0.00048 0.00043 -0.01702 D14 -3.13408 -0.00000 0.00039 -0.00087 -0.00048 -3.13456 D15 3.13371 -0.00001 0.00043 -0.00035 0.00008 3.13379 D16 0.01708 -0.00002 0.00088 -0.00171 -0.00083 0.01625 D17 3.11039 -0.00007 0.00369 -0.00462 -0.00093 3.10946 D18 -0.03195 -0.00008 0.00089 -0.00381 -0.00292 -0.03487 D19 -0.01384 0.00000 0.00200 -0.00106 0.00094 -0.01290 D20 3.12700 -0.00000 -0.00080 -0.00024 -0.00105 3.12595 D21 -3.11996 0.00001 -0.00164 0.00093 -0.00070 -3.12066 D22 0.02238 0.00002 0.00114 0.00012 0.00126 0.02364 D23 -0.00299 0.00002 -0.00209 0.00230 0.00021 -0.00279 D24 3.13934 0.00003 0.00069 0.00149 0.00217 3.14151 D25 2.42553 -0.00002 -0.01472 -0.00913 -0.02373 2.40181 D26 -0.35827 0.00043 0.02080 0.01072 0.03140 -0.32687 D27 -0.71681 -0.00002 -0.01751 -0.00831 -0.02571 -0.74251 D28 2.78257 0.00043 0.01801 0.01153 0.02942 2.81199 D29 3.11476 0.00019 -0.00643 0.00876 0.00235 3.11711 D30 0.00880 0.00009 -0.00242 -0.00016 -0.00256 0.00625 D31 0.08810 0.00019 -0.00280 0.00954 0.00672 0.09482 D32 -3.01785 0.00009 0.00121 0.00062 0.00181 -3.01604 D33 0.01217 0.00004 0.00434 0.00402 0.00840 0.02057 D34 -3.08977 -0.00001 0.00056 0.00208 0.00267 -3.08709 D35 3.05327 0.00013 0.00048 0.00344 0.00391 3.05719 D36 -0.04866 0.00008 -0.00330 0.00150 -0.00181 -0.05047 D37 -3.08661 0.00073 -0.00409 0.00981 0.00541 -3.08121 D38 -0.82571 -0.00115 -0.00142 -0.05182 -0.05294 -0.87865 D39 0.18118 0.00071 0.00024 0.01070 0.01063 0.19181 D40 2.44207 -0.00118 0.00291 -0.05094 -0.04771 2.39437 D41 -2.66766 0.00049 0.04642 0.01904 0.06544 -2.60222 D42 -0.58188 -0.00017 0.04668 0.01367 0.06037 -0.52151 D43 1.49688 0.00049 0.04833 0.01858 0.06693 1.56381 D44 0.43512 0.00063 0.04210 0.02880 0.07088 0.50601 D45 2.52091 -0.00003 0.04237 0.02343 0.06581 2.58672 D46 -1.68352 0.00062 0.04402 0.02835 0.07237 -1.61115 D47 -2.16672 -0.00039 0.00228 -0.00262 -0.00033 -2.16705 D48 -0.02581 -0.00020 -0.00037 -0.00371 -0.00409 -0.02991 D49 1.00722 -0.00053 0.00583 -0.01077 -0.00493 1.00229 D50 -3.13506 -0.00033 0.00317 -0.01186 -0.00870 3.13943 D51 -2.83933 0.00030 0.02878 0.01170 0.04050 -2.79883 D52 -0.02884 -0.00016 -0.00463 -0.00640 -0.01103 -0.03986 D53 0.26300 0.00037 0.03243 0.01372 0.04619 0.30919 D54 3.07350 -0.00008 -0.00098 -0.00437 -0.00534 3.06815 D55 1.04531 0.00003 -0.03138 -0.01349 -0.04482 1.00050 D56 -1.03658 -0.00020 -0.02808 -0.01413 -0.04227 -1.07885 D57 -1.06591 0.00024 -0.03260 -0.01299 -0.04553 -1.11144 D58 3.13538 0.00001 -0.02931 -0.01362 -0.04298 3.09240 D59 -3.12359 0.00018 -0.03022 -0.01316 -0.04333 3.11626 D60 1.07770 -0.00004 -0.02693 -0.01380 -0.04078 1.03692 D61 2.86952 -0.00014 -0.02733 -0.01046 -0.03773 2.83179 D62 -1.22925 -0.00056 -0.03040 -0.00989 -0.04025 -1.26951 D63 0.03401 0.00022 0.00325 0.00633 0.00957 0.04358 D64 2.21842 -0.00020 0.00019 0.00690 0.00704 2.22546 Item Value Threshold Converged? Maximum Force 0.002833 0.000450 NO RMS Force 0.000554 0.000300 NO Maximum Displacement 0.145995 0.001800 NO RMS Displacement 0.030377 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.489454 0.000000 3 H 2.489554 4.299427 0.000000 4 H 4.306527 2.479881 4.957709 0.000000 5 H 4.307756 4.962931 2.476727 4.294407 0.000000 6 H 8.489539 6.740533 8.441068 4.298114 6.655721 7 H 9.324243 7.854967 8.885620 5.385087 6.807816 8 H 9.208101 7.788393 8.737623 5.353391 6.656536 9 H 6.820678 5.875669 6.254455 3.944317 4.473512 10 H 7.140324 5.587463 7.139354 3.448784 5.613443 11 H 5.503657 4.244251 5.537587 2.540919 4.355587 12 H 8.599196 8.159935 7.231246 6.160986 4.886423 13 H 9.460877 8.677348 8.306725 6.409119 5.910399 14 C 1.085581 2.156612 2.156258 3.408230 3.410421 15 C 2.157530 1.086030 3.396468 2.160143 3.876971 16 C 2.159102 3.397551 1.085805 3.872018 2.159069 17 C 3.406675 2.145491 3.874374 1.083792 3.405743 18 C 3.409827 3.881315 2.142504 3.406400 1.081744 19 C 3.886978 3.400155 3.395742 2.152511 2.153136 20 C 7.467473 6.646313 6.513588 4.431717 4.243296 21 C 7.393763 6.189504 6.826877 3.783361 4.760123 22 C 6.224373 5.767126 5.085004 3.897971 2.810924 23 C 8.615600 7.125915 8.246538 4.649206 6.234457 24 C 6.343455 5.076328 6.124678 2.995289 4.539306 25 N 5.299945 4.588718 4.571884 2.668715 2.647279 26 N 6.133196 4.876265 5.803617 2.522682 4.033673 27 N 8.637704 7.915240 7.507392 5.733294 5.173070 28 O 6.237200 6.223784 4.723271 4.714525 2.441370 6 7 8 9 10 6 H 0.000000 7 H 1.771759 0.000000 8 H 1.771717 1.768868 0.000000 9 H 3.669766 4.400456 3.218038 0.000000 10 H 2.517735 3.871930 2.787082 1.792904 0.000000 11 H 3.935462 5.110997 4.259751 1.789515 1.772460 12 H 5.114402 3.939485 4.602087 5.165790 5.884482 13 H 4.201346 2.778206 3.346019 4.784895 5.282125 14 C 7.484563 8.270809 8.155462 5.823934 6.182494 15 C 6.409218 7.365707 7.277842 5.212066 5.207805 16 C 7.452329 7.993952 7.858297 5.454513 6.180542 17 C 5.085450 5.987357 5.909457 4.055245 4.021361 18 C 6.360197 6.754914 6.615455 4.356963 5.222988 19 C 5.049279 5.610688 5.498801 3.502768 4.022379 20 C 3.393562 2.760927 3.131905 3.449140 3.938065 21 C 2.148547 2.125343 2.171968 2.731153 2.720988 22 C 4.377377 4.120961 4.305979 3.470922 4.264072 23 C 1.094436 1.095874 1.099257 3.386644 2.783826 24 C 3.079807 4.124386 3.191793 1.098746 1.092437 25 N 4.015893 4.344553 4.233402 2.696530 3.321688 26 N 2.678043 3.370133 3.098389 2.142805 2.093392 27 N 4.156409 2.924267 3.666916 4.658689 5.151792 28 O 5.569993 5.146268 5.433269 4.486658 5.445941 11 12 13 14 15 11 H 0.000000 12 H 6.090727 0.000000 13 H 5.953852 1.672977 0.000000 14 C 4.575347 7.566183 8.386480 0.000000 15 C 3.745751 7.288674 7.897037 1.395486 0.000000 16 C 4.597107 6.714579 7.668823 1.396580 2.409733 17 C 2.732076 6.091484 6.569988 2.422930 1.394352 18 C 3.816152 5.394742 6.297221 2.426955 2.795316 19 C 2.769678 5.004719 5.634084 2.801398 2.419895 20 C 4.219759 1.990135 2.039307 6.388856 5.858190 21 C 3.361171 3.292203 2.828687 6.319152 5.545739 22 C 3.911285 2.516868 3.271077 5.160573 4.853528 23 C 4.078487 4.178310 3.150733 7.564266 6.638033 24 C 1.091577 5.326364 4.994330 5.347633 4.523816 25 N 2.632958 3.841282 4.270398 4.214377 3.716582 26 N 2.102724 4.236349 4.122834 5.074122 4.240364 27 N 5.593177 1.016339 1.013971 7.575719 7.119677 28 O 4.904103 2.511857 3.774047 5.243492 5.234836 16 17 18 19 20 16 C 0.000000 17 C 2.788598 0.000000 18 C 1.393605 2.428501 0.000000 19 C 2.415846 1.402540 1.402978 0.000000 20 C 5.772531 4.533222 4.427406 3.625266 0.000000 21 C 5.949241 4.153543 4.685707 3.577609 1.355055 22 C 4.403839 3.665715 3.048771 2.503424 1.462095 23 C 7.328465 5.256381 6.113087 4.921440 2.570832 24 C 5.201320 3.310571 4.189599 3.072002 3.416247 25 N 3.704117 2.446311 2.431890 1.413040 2.269136 26 N 4.850474 2.857344 3.709814 2.451434 2.281912 27 N 6.865745 5.830741 5.523141 4.884066 1.394862 28 O 4.263724 4.265173 2.994870 2.990268 2.418728 21 22 23 24 25 21 C 0.000000 22 C 2.286679 0.000000 23 C 1.493651 3.754167 0.000000 24 C 2.444713 3.432835 3.074406 0.000000 25 N 2.257392 1.394086 3.685225 2.393061 0.000000 26 N 1.419913 2.318779 2.529346 1.477143 1.425177 27 N 2.499143 2.480852 3.205609 4.735707 3.592360 28 O 3.475745 1.228997 4.905299 4.549797 2.348599 26 27 28 26 N 0.000000 27 N 3.649017 0.000000 28 O 3.507679 2.933045 0.000000 Framework group C1[X(C11H13N3O)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -5.139718 -0.147928 -0.384866 2 1 0 -3.698563 -1.957245 -1.305098 3 1 0 -4.085052 1.780129 0.784815 4 1 0 -1.233353 -1.826508 -1.069603 5 1 0 -1.624903 1.887864 1.049846 6 1 0 2.999439 -2.524766 -0.805625 7 1 0 4.109490 -1.157214 -0.997250 8 1 0 3.852259 -1.868386 0.601800 9 1 0 1.044133 -1.533509 2.137396 10 1 0 1.297483 -2.904719 1.010407 11 1 0 -0.336370 -2.267117 1.266537 12 1 0 3.019842 2.565354 -0.308270 13 1 0 4.181008 1.415303 0.049396 14 6 0 -4.061228 -0.100010 -0.270629 15 6 0 -3.252972 -1.115900 -0.782556 16 6 0 -3.468120 0.980837 0.385440 17 6 0 -1.866668 -1.056042 -0.645458 18 6 0 -2.085651 1.047534 0.548122 19 6 0 -1.278620 0.024287 0.028493 20 6 0 2.272956 0.726651 -0.160046 21 6 0 2.234643 -0.627806 -0.147684 22 6 0 0.915183 1.230184 0.041525 23 6 0 3.352589 -1.599567 -0.339705 24 6 0 0.718842 -1.996835 1.195718 25 7 0 0.122988 0.093247 0.194091 26 7 0 0.905590 -1.088571 0.045877 27 7 0 3.318213 1.604004 -0.448714 28 8 0 0.537632 2.399748 0.039053 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2308741 0.4163239 0.3338074 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 980.1380715358 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -666.451075406 A.U. after 12 cycles Convg = 0.7076D-08 -V/T = 2.0095 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003350965 RMS 0.000481814 Step number 19 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.25D+00 RLast= 2.36D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00194 0.00616 0.01133 0.01851 0.01906 Eigenvalues --- 0.01920 0.01967 0.02007 0.02012 0.02021 Eigenvalues --- 0.02033 0.02074 0.02123 0.02329 0.02581 Eigenvalues --- 0.02959 0.03112 0.03165 0.03303 0.03817 Eigenvalues --- 0.04491 0.07339 0.07710 0.07850 0.08145 Eigenvalues --- 0.15787 0.15960 0.15991 0.15993 0.15998 Eigenvalues --- 0.16000 0.16003 0.16009 0.16087 0.16132 Eigenvalues --- 0.16343 0.16637 0.17010 0.18903 0.21828 Eigenvalues --- 0.22008 0.22046 0.23568 0.24154 0.24666 Eigenvalues --- 0.24947 0.25298 0.25645 0.28762 0.34516 Eigenvalues --- 0.34550 0.34664 0.34675 0.34961 0.35225 Eigenvalues --- 0.37495 0.39792 0.40151 0.42568 0.43245 Eigenvalues --- 0.43846 0.43872 0.43913 0.44038 0.44151 Eigenvalues --- 0.44440 0.44845 0.45514 0.50090 0.53535 Eigenvalues --- 0.55055 0.59504 0.61307 0.63157 0.65305 Eigenvalues --- 0.70626 0.88327 0.967771000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 0.802 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.32198 -0.32198 Cosine: 0.802 > 0.500 Length: 1.247 GDIIS step was calculated using 2 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.02932804 RMS(Int)= 0.00094819 Iteration 2 RMS(Cart)= 0.00099028 RMS(Int)= 0.00007377 Iteration 3 RMS(Cart)= 0.00000114 RMS(Int)= 0.00007377 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007377 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05145 0.00052 0.00003 0.00060 0.00063 2.05208 R2 2.05230 0.00058 0.00005 0.00070 0.00075 2.05305 R3 2.05187 0.00063 0.00003 0.00077 0.00080 2.05268 R4 2.04807 0.00047 -0.00010 0.00035 0.00025 2.04832 R5 2.04420 0.00036 0.00003 0.00020 0.00023 2.04443 R6 2.06818 0.00023 0.00010 0.00115 0.00125 2.06944 R7 2.07090 -0.00008 -0.00011 -0.00057 -0.00069 2.07022 R8 2.07729 0.00000 0.00049 0.00027 0.00076 2.07806 R9 2.07633 0.00020 -0.00005 0.00045 0.00039 2.07672 R10 2.06441 0.00008 0.00029 0.00072 0.00101 2.06542 R11 2.06278 0.00004 0.00004 -0.00002 0.00002 2.06280 R12 1.92060 0.00017 -0.00034 -0.00121 -0.00155 1.91905 R13 1.91613 -0.00051 -0.00041 -0.00212 -0.00253 1.91360 R14 2.63709 -0.00010 -0.00009 -0.00021 -0.00031 2.63678 R15 2.63915 -0.00001 -0.00005 -0.00003 -0.00008 2.63908 R16 2.63494 0.00003 0.00011 0.00014 0.00025 2.63519 R17 2.63353 -0.00012 -0.00003 -0.00018 -0.00021 2.63332 R18 2.65042 -0.00026 -0.00004 -0.00066 -0.00071 2.64971 R19 2.65124 -0.00000 0.00000 0.00025 0.00026 2.65150 R20 2.67026 0.00146 0.00065 0.00288 0.00353 2.67379 R21 2.56068 0.00047 -0.00003 0.00089 0.00078 2.56146 R22 2.76296 0.00051 -0.00113 -0.00036 -0.00152 2.76144 R23 2.63591 -0.00055 0.00041 -0.00380 -0.00339 2.63252 R24 2.82259 0.00025 -0.00052 -0.00052 -0.00105 2.82154 R25 2.68325 -0.00021 -0.00147 -0.00233 -0.00382 2.67943 R26 2.63444 0.00335 -0.00157 0.00236 0.00085 2.63529 R27 2.32247 -0.00044 0.00055 0.00033 0.00087 2.32334 R28 2.79140 -0.00058 -0.00024 -0.00238 -0.00262 2.78877 R29 2.69319 -0.00267 0.00254 -0.00246 0.00014 2.69334 A1 2.09980 0.00002 -0.00001 0.00017 0.00016 2.09996 A2 2.10077 -0.00005 0.00009 -0.00004 0.00004 2.10081 A3 2.08261 0.00003 -0.00008 -0.00012 -0.00020 2.08241 A4 2.09767 0.00002 0.00001 0.00014 0.00014 2.09782 A5 2.08116 -0.00001 -0.00015 -0.00040 -0.00054 2.08061 A6 2.10427 -0.00001 0.00014 0.00027 0.00041 2.10468 A7 2.09578 -0.00006 0.00009 -0.00013 -0.00004 2.09574 A8 2.07770 0.00000 -0.00009 -0.00013 -0.00022 2.07748 A9 2.10967 0.00006 0.00000 0.00025 0.00025 2.10992 A10 2.10828 0.00007 -0.00011 -0.00022 -0.00033 2.10795 A11 2.08361 0.00007 0.00021 0.00072 0.00093 2.08454 A12 2.09113 -0.00014 -0.00010 -0.00053 -0.00063 2.09049 A13 2.11046 0.00028 0.00013 0.00112 0.00125 2.11171 A14 2.08673 -0.00006 -0.00020 -0.00050 -0.00070 2.08604 A15 2.08574 -0.00022 0.00007 -0.00062 -0.00055 2.08520 A16 2.09276 0.00028 -0.00003 0.00076 0.00074 2.09350 A17 2.10573 -0.00033 0.00094 -0.00019 0.00074 2.10647 A18 2.08469 0.00005 -0.00091 -0.00058 -0.00149 2.08320 A19 1.89307 -0.00038 -0.00039 -0.00103 -0.00145 1.89162 A20 2.28073 0.00127 -0.00132 0.00537 0.00406 2.28479 A21 2.10343 -0.00088 0.00156 -0.00372 -0.00215 2.10129 A22 2.24974 0.00040 0.00113 0.00484 0.00596 2.25570 A23 1.93058 0.00046 0.00029 0.00012 0.00039 1.93097 A24 2.10247 -0.00085 -0.00137 -0.00480 -0.00618 2.09629 A25 1.83582 -0.00081 0.00131 0.00040 0.00181 1.83763 A26 2.23032 0.00055 -0.00050 -0.00078 -0.00134 2.22898 A27 2.21649 0.00027 -0.00075 0.00042 -0.00038 2.21612 A28 1.88458 0.00005 0.00068 0.00003 0.00068 1.88527 A29 1.88028 0.00006 -0.00024 -0.00055 -0.00078 1.87950 A30 1.94250 -0.00043 -0.00269 -0.00539 -0.00809 1.93442 A31 1.87410 0.00016 0.00106 0.00258 0.00362 1.87772 A32 1.90866 -0.00010 -0.00121 -0.00004 -0.00127 1.90740 A33 1.97057 0.00026 0.00250 0.00351 0.00602 1.97658 A34 1.91666 -0.00024 0.00006 -0.00094 -0.00088 1.91578 A35 1.91240 -0.00020 0.00004 -0.00079 -0.00076 1.91165 A36 1.95027 0.00009 0.00088 0.00074 0.00163 1.95190 A37 1.89364 -0.00011 -0.00022 0.00016 -0.00005 1.89358 A38 1.88809 0.00022 -0.00060 0.00001 -0.00059 1.88750 A39 1.90177 0.00024 -0.00020 0.00083 0.00063 1.90240 A40 2.20264 -0.00005 -0.00169 -0.00380 -0.00595 2.19669 A41 2.08521 -0.00014 -0.00220 -0.00235 -0.00500 2.08021 A42 1.93142 0.00015 -0.00133 -0.00149 -0.00301 1.92841 A43 2.00863 -0.00042 -0.00025 -0.00106 -0.00135 2.00728 A44 1.83286 0.00057 -0.00001 0.00177 0.00184 1.83470 A45 1.93854 0.00002 -0.00083 0.00419 0.00332 1.94186 A46 1.93687 -0.00015 -0.00617 0.01158 0.00509 1.94196 A47 1.92449 -0.00044 -0.00577 0.00825 0.00227 1.92677 A48 2.00305 0.00023 -0.00592 0.01283 0.00672 2.00977 D1 0.00796 0.00001 0.00003 0.00027 0.00030 0.00826 D2 3.13527 0.00001 0.00007 0.00096 0.00103 3.13630 D3 -3.12948 -0.00001 0.00024 -0.00048 -0.00024 -3.12973 D4 -0.00218 -0.00000 0.00028 0.00021 0.00049 -0.00169 D5 -0.00034 -0.00002 0.00019 -0.00059 -0.00040 -0.00074 D6 3.13194 -0.00002 0.00030 -0.00087 -0.00056 3.13138 D7 3.13710 -0.00000 -0.00001 0.00016 0.00014 3.13724 D8 -0.01380 -0.00000 0.00010 -0.00012 -0.00002 -0.01383 D9 0.02079 0.00002 0.00017 0.00143 0.00160 0.02239 D10 -3.14031 -0.00001 -0.00044 -0.00002 -0.00045 -3.14076 D11 -3.10665 0.00002 0.00013 0.00074 0.00087 -3.10578 D12 0.01543 -0.00001 -0.00048 -0.00071 -0.00118 0.01425 D13 -0.01702 -0.00000 0.00014 0.00024 0.00038 -0.01664 D14 -3.13456 0.00002 -0.00015 0.00024 0.00008 -3.13448 D15 3.13379 -0.00000 0.00002 0.00052 0.00054 3.13433 D16 0.01625 0.00002 -0.00027 0.00051 0.00024 0.01649 D17 3.10946 -0.00000 -0.00030 -0.00034 -0.00064 3.10883 D18 -0.03487 -0.00005 -0.00094 -0.00324 -0.00419 -0.03906 D19 -0.01290 0.00003 0.00030 0.00110 0.00140 -0.01150 D20 3.12595 -0.00003 -0.00034 -0.00181 -0.00215 3.12380 D21 -3.12066 -0.00002 -0.00023 -0.00102 -0.00125 -3.12191 D22 0.02364 0.00003 0.00041 0.00185 0.00225 0.02589 D23 -0.00279 -0.00003 0.00007 -0.00099 -0.00093 -0.00372 D24 3.14151 0.00002 0.00070 0.00188 0.00257 -3.13910 D25 2.40181 0.00015 -0.00764 -0.00319 -0.01076 2.39105 D26 -0.32687 0.00025 0.01011 0.02075 0.03079 -0.29608 D27 -0.74251 0.00010 -0.00828 -0.00608 -0.01429 -0.75680 D28 2.81199 0.00020 0.00947 0.01786 0.02727 2.83925 D29 3.11711 0.00020 0.00076 0.00799 0.00879 3.12590 D30 0.00625 0.00012 -0.00082 0.00181 0.00099 0.00724 D31 0.09482 0.00016 0.00216 0.00216 0.00434 0.09917 D32 -3.01604 0.00008 0.00058 -0.00403 -0.00346 -3.01950 D33 0.02057 -0.00004 0.00270 0.00128 0.00401 0.02457 D34 -3.08709 -0.00008 0.00086 -0.00003 0.00084 -3.08626 D35 3.05719 0.00016 0.00126 0.00713 0.00840 3.06558 D36 -0.05047 0.00012 -0.00058 0.00581 0.00523 -0.04525 D37 -3.08121 -0.00005 0.00174 -0.00833 -0.00670 -3.08790 D38 -0.87865 -0.00044 -0.01704 0.02456 0.00763 -0.87102 D39 0.19181 -0.00014 0.00342 -0.01500 -0.01170 0.18011 D40 2.39437 -0.00053 -0.01536 0.01788 0.00263 2.39699 D41 -2.60222 0.00030 0.02107 0.06436 0.08541 -2.51681 D42 -0.52151 0.00004 0.01944 0.06103 0.08048 -0.44103 D43 1.56381 0.00035 0.02155 0.06652 0.08808 1.65188 D44 0.50601 0.00042 0.02282 0.07117 0.09398 0.59998 D45 2.58672 0.00016 0.02119 0.06785 0.08904 2.67576 D46 -1.61115 0.00046 0.02330 0.07333 0.09664 -1.51451 D47 -2.16705 -0.00039 -0.00010 -0.01007 -0.01019 -2.17724 D48 -0.02991 -0.00021 -0.00132 -0.00415 -0.00549 -0.03539 D49 1.00229 -0.00049 -0.00159 -0.01585 -0.01740 0.98488 D50 3.13943 -0.00031 -0.00280 -0.00992 -0.01270 3.12673 D51 -2.79883 0.00006 0.01304 0.01840 0.03142 -2.76741 D52 -0.03986 -0.00009 -0.00355 -0.00390 -0.00745 -0.04731 D53 0.30919 0.00010 0.01487 0.01967 0.03454 0.34373 D54 3.06815 -0.00004 -0.00172 -0.00263 -0.00434 3.06382 D55 1.00050 0.00043 -0.01443 0.00382 -0.01058 0.98992 D56 -1.07885 -0.00004 -0.01361 -0.00089 -0.01454 -1.09338 D57 -1.11144 0.00053 -0.01466 0.00452 -0.01011 -1.12155 D58 3.09240 0.00005 -0.01384 -0.00019 -0.01406 3.07834 D59 3.11626 0.00040 -0.01395 0.00386 -0.01006 3.10620 D60 1.03692 -0.00007 -0.01313 -0.00085 -0.01401 1.02290 D61 2.83179 0.00005 -0.01215 -0.01601 -0.02815 2.80364 D62 -1.26951 -0.00007 -0.01296 -0.01364 -0.02660 -1.29611 D63 0.04358 0.00017 0.00308 0.00497 0.00805 0.05162 D64 2.22546 0.00005 0.00227 0.00733 0.00960 2.23506 Item Value Threshold Converged? Maximum Force 0.003351 0.000450 NO RMS Force 0.000482 0.000300 NO Maximum Displacement 0.174005 0.001800 NO RMS Displacement 0.029339 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.489948 0.000000 3 H 2.489902 4.299990 0.000000 4 H 4.306879 2.479462 4.958380 0.000000 5 H 4.308751 4.963323 2.477848 4.294673 0.000000 6 H 8.468561 6.708291 8.433605 4.265899 6.657439 7 H 9.337170 7.872232 8.892724 5.403863 6.810617 8 H 9.158414 7.711478 8.720948 5.274410 6.659397 9 H 6.869087 5.897537 6.316711 3.942424 4.528371 10 H 7.146052 5.571656 7.160431 3.418601 5.636209 11 H 5.529202 4.259732 5.563838 2.540589 4.372253 12 H 8.584028 8.143634 7.220916 6.149150 4.882228 13 H 9.455078 8.665272 8.309144 6.397888 5.918084 14 C 1.085915 2.156881 2.156552 3.408371 3.411010 15 C 2.157760 1.086425 3.396567 2.160173 3.876970 16 C 2.159370 3.397711 1.086230 3.872262 2.159820 17 C 3.407249 2.145600 3.874927 1.083925 3.405717 18 C 3.410141 3.881588 2.142620 3.407088 1.081867 19 C 3.886888 3.399749 3.395822 2.152859 2.152932 20 C 7.459490 6.633918 6.511880 4.420251 4.246663 21 C 7.384831 6.173334 6.826232 3.765558 4.764686 22 C 6.221369 5.763021 5.083592 3.894915 2.810750 23 C 8.599959 7.099886 8.242950 4.622204 6.238011 24 C 6.364307 5.080193 6.154680 2.982911 4.565806 25 N 5.301692 4.590614 4.572736 2.671343 2.646173 26 N 6.130125 4.867516 5.805600 2.509953 4.037706 27 N 8.623267 7.898589 7.498672 5.720585 5.170540 28 O 6.235382 6.223976 4.718964 4.716693 2.434967 6 7 8 9 10 6 H 0.000000 7 H 1.772442 0.000000 8 H 1.772074 1.771255 0.000000 9 H 3.696593 4.353136 3.135951 0.000000 10 H 2.561061 3.860892 2.696328 1.792955 0.000000 11 H 3.968872 5.108098 4.178461 1.789216 1.772871 12 H 5.090257 3.923208 4.674808 5.173879 5.891586 13 H 4.190104 2.736276 3.441909 4.788110 5.295019 14 C 7.465202 8.283074 8.108389 5.870053 6.187778 15 C 6.383624 7.380923 7.214468 5.242040 5.200476 16 C 7.441485 8.002605 7.831669 5.509715 6.195626 17 C 5.061730 6.002605 5.847533 4.074080 4.008912 18 C 6.355351 6.762437 6.599075 4.408647 5.239617 19 C 5.039272 5.621872 5.465175 3.535348 4.026343 20 C 3.376447 2.750465 3.170010 3.453306 3.942897 21 C 2.142813 2.123668 2.175971 2.724515 2.721323 22 C 4.363028 4.119312 4.319128 3.484444 4.268150 23 C 1.095098 1.095511 1.099661 3.356750 2.767600 24 C 3.110286 4.108286 3.111781 1.098954 1.092973 25 N 4.015343 4.353881 4.211847 2.706654 3.322529 26 N 2.684745 3.380160 3.057345 2.142889 2.092153 27 N 4.132871 2.908071 3.740824 4.658977 5.156646 28 O 5.551856 5.143579 5.456232 4.505139 5.451728 11 12 13 14 15 11 H 0.000000 12 H 6.087787 0.000000 13 H 5.955405 1.674118 0.000000 14 C 4.599401 7.551868 8.381171 0.000000 15 C 3.764102 7.273734 7.888041 1.395324 0.000000 16 C 4.621449 6.703259 7.668592 1.396540 2.409415 17 C 2.742577 6.079244 6.561904 2.423186 1.394484 18 C 3.835747 5.387024 6.300143 2.426998 2.795195 19 C 2.781831 4.996747 5.633050 2.800975 2.419241 20 C 4.218095 1.989461 2.040875 6.381166 5.847813 21 C 3.357793 3.293018 2.833745 6.310522 5.532731 22 C 3.909514 2.513139 3.270487 5.157342 4.849606 23 C 4.064368 4.187396 3.164050 7.549526 6.617278 24 C 1.091589 5.328592 4.999132 5.367408 4.533454 25 N 2.629473 3.839200 4.272337 4.215795 3.718220 26 N 2.101979 4.233801 4.125247 5.070877 4.233596 27 N 5.589558 1.015518 1.012633 7.562135 7.104840 28 O 4.903629 2.505172 3.770853 5.241430 5.234107 16 17 18 19 20 16 C 0.000000 17 C 2.788726 0.000000 18 C 1.393494 2.428813 0.000000 19 C 2.415482 1.402167 1.403114 0.000000 20 C 5.768801 4.523628 4.426763 3.621651 0.000000 21 C 5.945881 4.140323 4.685709 3.572906 1.355469 22 C 4.401623 3.662300 3.047654 2.501703 1.461291 23 C 7.321267 5.236220 6.110376 4.912832 2.574335 24 C 5.227067 3.313303 4.214213 3.085482 3.417505 25 N 3.704929 2.448130 2.432562 1.414910 2.270412 26 N 4.850533 2.848922 3.711749 2.449523 2.280881 27 N 6.855707 5.818316 5.516861 4.876803 1.393069 28 O 4.260191 4.265613 2.991186 2.989566 2.417611 21 22 23 24 25 21 C 0.000000 22 C 2.285147 0.000000 23 C 1.493097 3.753540 0.000000 24 C 2.440792 3.436313 3.055322 0.000000 25 N 2.257443 1.394535 3.682430 2.394690 0.000000 26 N 1.417893 2.316789 2.522651 1.475755 1.425253 27 N 2.500206 2.477084 3.215796 4.735110 3.591255 28 O 3.474571 1.229459 4.906012 4.555458 2.349195 26 27 28 26 N 0.000000 27 N 3.647065 0.000000 28 O 3.506294 2.927543 0.000000 Framework group C1[X(C11H13N3O)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -5.134910 -0.154514 -0.408266 2 1 0 -3.683751 -1.969630 -1.302321 3 1 0 -4.091981 1.783074 0.756921 4 1 0 -1.221256 -1.835683 -1.045596 5 1 0 -1.633312 1.893616 1.044081 6 1 0 2.992278 -2.484591 -0.894140 7 1 0 4.135530 -1.131095 -0.944909 8 1 0 3.791486 -1.942319 0.591610 9 1 0 1.089784 -1.555774 2.136142 10 1 0 1.307562 -2.914167 0.986345 11 1 0 -0.315571 -2.268173 1.288345 12 1 0 3.003613 2.573663 -0.324352 13 1 0 4.176742 1.429614 0.018562 14 6 0 -4.057176 -0.104847 -0.284836 15 6 0 -3.243586 -1.123699 -0.781768 16 6 0 -3.470703 0.981035 0.368795 17 6 0 -1.858520 -1.062577 -0.631959 18 6 0 -2.089974 1.049993 0.543885 19 6 0 -1.277904 0.023314 0.038711 20 6 0 2.267777 0.732010 -0.166835 21 6 0 2.230712 -0.622904 -0.155367 22 6 0 0.912417 1.231949 0.053238 23 6 0 3.342529 -1.599903 -0.352023 24 6 0 0.739579 -2.004191 1.195941 25 7 0 0.123481 0.094266 0.220522 26 7 0 0.906575 -1.084833 0.053686 27 7 0 3.304933 1.613774 -0.462541 28 8 0 0.533495 2.401556 0.056152 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2252696 0.4175634 0.3342648 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 980.3848464414 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -666.451211897 A.U. after 12 cycles Convg = 0.2787D-08 -V/T = 2.0095 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003722156 RMS 0.000495452 Step number 20 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.25D+00 RLast= 2.37D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00217 0.00634 0.00937 0.01852 0.01907 Eigenvalues --- 0.01921 0.01965 0.01979 0.02008 0.02013 Eigenvalues --- 0.02022 0.02033 0.02115 0.02306 0.02530 Eigenvalues --- 0.02953 0.03102 0.03168 0.03225 0.03847 Eigenvalues --- 0.04466 0.07329 0.07704 0.07898 0.08141 Eigenvalues --- 0.15873 0.15951 0.15990 0.15995 0.15999 Eigenvalues --- 0.16000 0.16004 0.16007 0.16113 0.16178 Eigenvalues --- 0.16341 0.16584 0.17092 0.19426 0.21834 Eigenvalues --- 0.22008 0.22062 0.23512 0.23984 0.24453 Eigenvalues --- 0.24913 0.25077 0.26020 0.28612 0.34511 Eigenvalues --- 0.34539 0.34663 0.34685 0.34976 0.35354 Eigenvalues --- 0.37618 0.39800 0.40150 0.42702 0.43300 Eigenvalues --- 0.43846 0.43871 0.43908 0.44038 0.44157 Eigenvalues --- 0.44441 0.44847 0.45333 0.50742 0.53506 Eigenvalues --- 0.53713 0.58908 0.61267 0.62853 0.65275 Eigenvalues --- 0.69008 0.92990 0.969281000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 0.957 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.28714 -0.28714 Cosine: 0.957 > 0.500 Length: 1.045 GDIIS step was calculated using 2 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.01459194 RMS(Int)= 0.00026403 Iteration 2 RMS(Cart)= 0.00027465 RMS(Int)= 0.00006996 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00006996 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05208 0.00029 0.00018 0.00031 0.00049 2.05257 R2 2.05305 0.00032 0.00021 0.00033 0.00054 2.05359 R3 2.05268 0.00035 0.00023 0.00037 0.00060 2.05328 R4 2.04832 0.00027 0.00007 0.00019 0.00026 2.04858 R5 2.04443 0.00023 0.00007 0.00024 0.00030 2.04474 R6 2.06944 0.00017 0.00036 0.00044 0.00080 2.07024 R7 2.07022 -0.00013 -0.00020 -0.00037 -0.00057 2.06965 R8 2.07806 -0.00036 0.00022 -0.00056 -0.00035 2.07771 R9 2.07672 0.00014 0.00011 0.00028 0.00039 2.07711 R10 2.06542 -0.00026 0.00029 -0.00041 -0.00012 2.06530 R11 2.06280 0.00004 0.00001 -0.00010 -0.00009 2.06271 R12 1.91905 0.00066 -0.00045 0.00073 0.00029 1.91934 R13 1.91360 0.00032 -0.00073 0.00024 -0.00048 1.91312 R14 2.63678 -0.00007 -0.00009 -0.00015 -0.00024 2.63654 R15 2.63908 0.00002 -0.00002 0.00003 0.00001 2.63908 R16 2.63519 0.00005 0.00007 0.00014 0.00021 2.63540 R17 2.63332 -0.00007 -0.00006 -0.00012 -0.00018 2.63314 R18 2.64971 -0.00011 -0.00020 -0.00010 -0.00031 2.64940 R19 2.65150 -0.00006 0.00007 -0.00010 -0.00002 2.65148 R20 2.67379 0.00102 0.00101 0.00158 0.00259 2.67638 R21 2.56146 0.00031 0.00022 0.00026 0.00046 2.56192 R22 2.76144 0.00100 -0.00044 0.00103 0.00058 2.76202 R23 2.63252 0.00031 -0.00097 0.00138 0.00040 2.63292 R24 2.82154 0.00056 -0.00030 0.00063 0.00033 2.82187 R25 2.67943 0.00126 -0.00110 -0.00080 -0.00190 2.67753 R26 2.63529 0.00372 0.00024 0.00515 0.00540 2.64069 R27 2.32334 -0.00114 0.00025 -0.00105 -0.00080 2.32254 R28 2.78877 -0.00004 -0.00075 -0.00055 -0.00131 2.78747 R29 2.69334 -0.00269 0.00004 -0.00269 -0.00262 2.69071 A1 2.09996 0.00001 0.00005 0.00011 0.00015 2.10011 A2 2.10081 -0.00004 0.00001 -0.00021 -0.00019 2.10062 A3 2.08241 0.00003 -0.00006 0.00010 0.00004 2.08245 A4 2.09782 0.00000 0.00004 -0.00009 -0.00005 2.09777 A5 2.08061 0.00004 -0.00016 0.00016 0.00000 2.08062 A6 2.10468 -0.00004 0.00012 -0.00008 0.00004 2.10472 A7 2.09574 -0.00005 -0.00001 -0.00028 -0.00029 2.09545 A8 2.07748 0.00003 -0.00006 0.00028 0.00022 2.07770 A9 2.10992 0.00002 0.00007 0.00001 0.00008 2.11000 A10 2.10795 0.00004 -0.00010 -0.00020 -0.00030 2.10765 A11 2.08454 0.00001 0.00027 0.00028 0.00055 2.08509 A12 2.09049 -0.00005 -0.00018 -0.00011 -0.00029 2.09020 A13 2.11171 0.00012 0.00036 0.00042 0.00078 2.11249 A14 2.08604 -0.00003 -0.00020 -0.00030 -0.00050 2.08553 A15 2.08520 -0.00009 -0.00016 -0.00012 -0.00028 2.08492 A16 2.09350 0.00013 0.00021 0.00020 0.00042 2.09391 A17 2.10647 -0.00016 0.00021 0.00065 0.00086 2.10734 A18 2.08320 0.00003 -0.00043 -0.00085 -0.00128 2.08192 A19 1.89162 -0.00030 -0.00042 -0.00038 -0.00080 1.89081 A20 2.28479 0.00108 0.00117 0.00166 0.00283 2.28762 A21 2.10129 -0.00077 -0.00062 -0.00115 -0.00177 2.09952 A22 2.25570 -0.00034 0.00171 -0.00016 0.00153 2.25723 A23 1.93097 0.00026 0.00011 0.00014 0.00025 1.93122 A24 2.09629 0.00008 -0.00177 0.00016 -0.00163 2.09466 A25 1.83763 -0.00064 0.00052 -0.00045 0.00010 1.83773 A26 2.22898 0.00053 -0.00038 0.00134 0.00094 2.22992 A27 2.21612 0.00011 -0.00011 -0.00090 -0.00102 2.21510 A28 1.88527 -0.00029 0.00020 -0.00111 -0.00092 1.88435 A29 1.87950 0.00001 -0.00022 0.00005 -0.00017 1.87933 A30 1.93442 0.00037 -0.00232 -0.00030 -0.00262 1.93179 A31 1.87772 0.00006 0.00104 0.00202 0.00306 1.88078 A32 1.90740 0.00031 -0.00036 0.00061 0.00024 1.90764 A33 1.97658 -0.00046 0.00173 -0.00124 0.00049 1.97707 A34 1.91578 -0.00018 -0.00025 -0.00076 -0.00101 1.91477 A35 1.91165 -0.00015 -0.00022 -0.00131 -0.00152 1.91012 A36 1.95190 0.00001 0.00047 0.00042 0.00089 1.95278 A37 1.89358 -0.00014 -0.00002 -0.00009 -0.00011 1.89348 A38 1.88750 0.00034 -0.00017 0.00082 0.00066 1.88815 A39 1.90240 0.00013 0.00018 0.00094 0.00112 1.90351 A40 2.19669 -0.00022 -0.00171 -0.00189 -0.00373 2.19296 A41 2.08021 0.00016 -0.00144 0.00132 -0.00027 2.07994 A42 1.92841 0.00009 -0.00087 -0.00148 -0.00240 1.92601 A43 2.00728 0.00018 -0.00039 0.00311 0.00269 2.00997 A44 1.83470 0.00059 0.00053 0.00202 0.00256 1.83726 A45 1.94186 -0.00054 0.00095 0.00260 0.00352 1.94538 A46 1.94196 -0.00019 0.00146 -0.01856 -0.01763 1.92433 A47 1.92677 -0.00038 0.00065 -0.01581 -0.01547 1.91130 A48 2.00977 -0.00016 0.00193 -0.01454 -0.01290 1.99687 D1 0.00826 0.00000 0.00009 0.00035 0.00043 0.00869 D2 3.13630 -0.00000 0.00030 0.00005 0.00034 3.13664 D3 -3.12973 -0.00000 -0.00007 0.00061 0.00053 -3.12919 D4 -0.00169 -0.00001 0.00014 0.00031 0.00045 -0.00124 D5 -0.00074 -0.00001 -0.00012 -0.00040 -0.00051 -0.00125 D6 3.13138 -0.00000 -0.00016 0.00006 -0.00010 3.13127 D7 3.13724 -0.00001 0.00004 -0.00065 -0.00061 3.13663 D8 -0.01383 0.00000 -0.00001 -0.00020 -0.00021 -0.01403 D9 0.02239 0.00001 0.00046 0.00132 0.00177 0.02416 D10 -3.14076 -0.00001 -0.00013 -0.00043 -0.00056 -3.14132 D11 -3.10578 0.00001 0.00025 0.00161 0.00186 -3.10392 D12 0.01425 -0.00000 -0.00034 -0.00013 -0.00047 0.01378 D13 -0.01664 0.00000 0.00011 0.00026 0.00037 -0.01627 D14 -3.13448 0.00002 0.00002 0.00036 0.00039 -3.13409 D15 3.13433 -0.00000 0.00016 -0.00018 -0.00003 3.13430 D16 0.01649 0.00001 0.00007 -0.00008 -0.00001 0.01648 D17 3.10883 -0.00000 -0.00018 -0.00188 -0.00207 3.10676 D18 -0.03906 -0.00002 -0.00120 -0.00136 -0.00257 -0.04163 D19 -0.01150 0.00002 0.00040 -0.00016 0.00024 -0.01125 D20 3.12380 -0.00000 -0.00062 0.00036 -0.00026 3.12355 D21 -3.12191 -0.00001 -0.00036 0.00035 -0.00000 -3.12191 D22 0.02589 0.00001 0.00065 -0.00017 0.00048 0.02637 D23 -0.00372 -0.00002 -0.00027 0.00026 -0.00000 -0.00372 D24 -3.13910 -0.00000 0.00074 -0.00026 0.00048 -3.13862 D25 2.39105 0.00014 -0.00309 -0.00361 -0.00668 2.38436 D26 -0.29608 0.00002 0.00884 0.00239 0.01121 -0.28487 D27 -0.75680 0.00012 -0.00410 -0.00309 -0.00717 -0.76398 D28 2.83925 0.00000 0.00783 0.00291 0.01072 2.84997 D29 3.12590 0.00019 0.00252 0.00962 0.01215 3.13806 D30 0.00724 0.00013 0.00028 0.00212 0.00240 0.00964 D31 0.09917 0.00012 0.00125 0.00837 0.00962 0.10879 D32 -3.01950 0.00006 -0.00099 0.00087 -0.00014 -3.01963 D33 0.02457 -0.00013 0.00115 -0.00031 0.00084 0.02542 D34 -3.08626 -0.00009 0.00024 -0.00005 0.00019 -3.08607 D35 3.06558 0.00008 0.00241 0.00100 0.00340 3.06899 D36 -0.04525 0.00011 0.00150 0.00126 0.00275 -0.04249 D37 -3.08790 0.00017 -0.00192 0.00189 -0.00023 -3.08814 D38 -0.87102 -0.00055 0.00219 -0.04928 -0.04689 -0.91791 D39 0.18011 0.00004 -0.00336 0.00044 -0.00312 0.17699 D40 2.39699 -0.00068 0.00075 -0.05073 -0.04978 2.34722 D41 -2.51681 0.00011 0.02453 0.01382 0.03834 -2.47847 D42 -0.44103 0.00016 0.02311 0.01266 0.03577 -0.40526 D43 1.65188 0.00015 0.02529 0.01484 0.04013 1.69202 D44 0.59998 0.00017 0.02698 0.02193 0.04891 0.64889 D45 2.67576 0.00023 0.02557 0.02077 0.04634 2.72209 D46 -1.51451 0.00021 0.02775 0.02295 0.05070 -1.46381 D47 -2.17724 -0.00002 -0.00293 -0.00983 -0.01276 -2.19000 D48 -0.03539 -0.00017 -0.00158 -0.00313 -0.00472 -0.04011 D49 0.98488 -0.00007 -0.00500 -0.01653 -0.02152 0.96336 D50 3.12673 -0.00021 -0.00365 -0.00984 -0.01348 3.11325 D51 -2.76741 -0.00012 0.00902 0.00331 0.01231 -2.75509 D52 -0.04731 0.00001 -0.00214 -0.00161 -0.00375 -0.05106 D53 0.34373 -0.00014 0.00992 0.00310 0.01300 0.35673 D54 3.06382 -0.00001 -0.00124 -0.00182 -0.00306 3.06076 D55 0.98992 0.00052 -0.00304 0.00807 0.00505 0.99497 D56 -1.09338 0.00003 -0.00417 0.00126 -0.00293 -1.09631 D57 -1.12155 0.00052 -0.00290 0.00821 0.00532 -1.11622 D58 3.07834 0.00002 -0.00404 0.00140 -0.00266 3.07568 D59 3.10620 0.00043 -0.00289 0.00734 0.00447 3.11067 D60 1.02290 -0.00006 -0.00402 0.00053 -0.00351 1.01939 D61 2.80364 0.00009 -0.00808 -0.00250 -0.01060 2.79304 D62 -1.29611 0.00037 -0.00764 0.00424 -0.00341 -1.29952 D63 0.05162 0.00007 0.00231 0.00287 0.00518 0.05681 D64 2.23506 0.00036 0.00276 0.00962 0.01238 2.24743 Item Value Threshold Converged? Maximum Force 0.003722 0.000450 NO RMS Force 0.000495 0.000300 NO Maximum Displacement 0.067737 0.001800 NO RMS Displacement 0.014616 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.490197 0.000000 3 H 2.489739 4.300231 0.000000 4 H 4.307121 2.479525 4.958817 0.000000 5 H 4.309359 4.963796 2.478923 4.294840 0.000000 6 H 8.472594 6.711537 8.438154 4.268579 6.661100 7 H 9.351554 7.891976 8.899950 5.423336 6.811815 8 H 9.133025 7.679581 8.705347 5.242943 6.649718 9 H 6.880622 5.898958 6.336202 3.937325 4.547612 10 H 7.151129 5.568484 7.171036 3.408778 5.645758 11 H 5.538794 4.260196 5.578831 2.532820 4.385136 12 H 8.562489 8.124295 7.200612 6.133672 4.864513 13 H 9.438752 8.658089 8.285639 6.395620 5.892330 14 C 1.086173 2.156976 2.156641 3.408352 3.411423 15 C 2.157952 1.086712 3.396657 2.160209 3.877161 16 C 2.159469 3.397884 1.086550 3.872386 2.160336 17 C 3.407574 2.145938 3.875274 1.084064 3.405716 18 C 3.410258 3.881910 2.142932 3.407477 1.082028 19 C 3.886802 3.399807 3.395981 2.153162 2.152745 20 C 7.457684 6.631659 6.511703 4.418774 4.247680 21 C 7.383255 6.170794 6.826181 3.762766 4.764856 22 C 6.220768 5.763130 5.083053 3.895970 2.810250 23 C 8.598674 7.097972 8.242600 4.620023 6.237211 24 C 6.371306 5.079576 6.166917 2.975710 4.577008 25 N 5.302959 4.592575 4.573359 2.673621 2.645057 26 N 6.131021 4.868070 5.806621 2.509486 4.037285 27 N 8.618680 7.894587 7.495620 5.718848 5.169813 28 O 6.232571 6.222708 4.715733 4.717130 2.432346 6 7 8 9 10 6 H 0.000000 7 H 1.771951 0.000000 8 H 1.772159 1.772844 0.000000 9 H 3.709427 4.333494 3.096583 0.000000 10 H 2.575931 3.849695 2.649122 1.792434 0.000000 11 H 3.982432 5.104024 4.136362 1.788382 1.772712 12 H 5.074509 3.918554 4.703141 5.179719 5.887090 13 H 4.199542 2.744162 3.492814 4.785199 5.298661 14 C 7.468982 8.296386 8.083693 5.881011 6.192160 15 C 6.387177 7.397611 7.185768 5.246718 5.199982 16 C 7.445533 8.011417 7.812900 5.525652 6.203445 17 C 5.065128 6.018498 5.819554 4.075553 4.005572 18 C 6.359694 6.768926 6.583770 4.424888 5.247355 19 C 5.043518 5.632055 5.445323 3.544061 4.028712 20 C 3.368781 2.746671 3.184848 3.466635 3.946265 21 C 2.141414 2.123770 2.176319 2.728880 2.720822 22 C 4.360152 4.120831 4.320798 3.498385 4.272319 23 C 1.095521 1.095211 1.099478 3.345100 2.755617 24 C 3.123291 4.098955 3.070780 1.099160 1.092910 25 N 4.020025 4.360107 4.196297 2.710894 3.322944 26 N 2.693474 3.385897 3.035130 2.143063 2.091986 27 N 4.121314 2.903051 3.775250 4.674181 5.161303 28 O 5.546823 5.145255 5.462064 4.520858 5.456202 11 12 13 14 15 11 H 0.000000 12 H 6.081572 0.000000 13 H 5.950858 1.663876 0.000000 14 C 4.608429 7.530916 8.365083 0.000000 15 C 3.767559 7.254155 7.877565 1.395196 0.000000 16 C 4.633937 6.682829 7.647957 1.396542 2.409335 17 C 2.742140 6.061868 6.553573 2.423200 1.394596 18 C 3.847619 5.368548 6.279541 2.426972 2.795231 19 C 2.787494 4.980184 5.619477 2.800631 2.418992 20 C 4.223495 1.979393 2.032752 6.379477 5.845916 21 C 3.358321 3.285777 2.837715 6.308809 5.530494 22 C 3.916400 2.496042 3.251196 5.156756 4.849528 23 C 4.055959 4.188207 3.183908 7.548008 6.615479 24 C 1.091541 5.324431 4.996810 5.373828 4.535215 25 N 2.631042 3.825960 4.259559 4.216808 3.719753 26 N 2.102149 4.221093 4.120943 5.071337 4.233892 27 N 5.595683 1.015670 1.012379 7.558058 7.101224 28 O 4.910995 2.488098 3.746707 5.238834 5.232539 16 17 18 19 20 16 C 0.000000 17 C 2.788752 0.000000 18 C 1.393399 2.428954 0.000000 19 C 2.415192 1.402005 1.403102 0.000000 20 C 5.768068 4.522404 4.427335 3.622342 0.000000 21 C 5.945050 4.138073 4.685659 3.572357 1.355711 22 C 4.400998 3.662937 3.047807 2.503074 1.461599 23 C 7.320248 5.234289 6.109788 4.911954 2.575641 24 C 5.236794 3.312071 4.223943 3.089851 3.423338 25 N 3.705396 2.449784 2.432825 1.416281 2.272989 26 N 4.850966 2.848499 3.712018 2.449310 2.280439 27 N 6.852535 5.816259 5.515623 4.876602 1.393282 28 O 4.257260 4.265294 2.989283 2.989688 2.418071 21 22 23 24 25 21 C 0.000000 22 C 2.284933 0.000000 23 C 1.493270 3.753962 0.000000 24 C 2.441453 3.442941 3.045281 0.000000 25 N 2.257756 1.397395 3.681712 2.395855 0.000000 26 N 1.416889 2.316051 2.520756 1.475063 1.423865 27 N 2.502233 2.476282 3.221432 4.741951 3.593730 28 O 3.474265 1.229034 4.906943 4.562468 2.350824 26 27 28 26 N 0.000000 27 N 3.647336 0.000000 28 O 3.504841 2.926634 0.000000 Framework group C1[X(C11H13N3O)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -5.133626 -0.153632 -0.414631 2 1 0 -3.681094 -1.970252 -1.304080 3 1 0 -4.092899 1.784144 0.751866 4 1 0 -1.219120 -1.837472 -1.041219 5 1 0 -1.633952 1.892777 1.046556 6 1 0 3.001500 -2.465093 -0.926207 7 1 0 4.154858 -1.120037 -0.906248 8 1 0 3.759271 -1.971217 0.597740 9 1 0 1.098145 -1.577051 2.131319 10 1 0 1.314006 -2.921534 0.965734 11 1 0 -0.308619 -2.280740 1.280349 12 1 0 2.982332 2.573993 -0.327981 13 1 0 4.155830 1.454486 0.043624 14 6 0 -4.055944 -0.104772 -0.288196 15 6 0 -3.241712 -1.124347 -0.782228 16 6 0 -3.470635 0.981132 0.366445 17 6 0 -1.856953 -1.064339 -0.628148 18 6 0 -2.090487 1.049318 0.545620 19 6 0 -1.277893 0.021593 0.043460 20 6 0 2.266956 0.734986 -0.172140 21 6 0 2.230464 -0.620177 -0.159758 22 6 0 0.912176 1.233536 0.056538 23 6 0 3.342507 -1.598645 -0.349017 24 6 0 0.745771 -2.014438 1.186502 25 7 0 0.124137 0.092775 0.230810 26 7 0 0.908417 -1.082511 0.054747 27 7 0 3.300353 1.620172 -0.471758 28 8 0 0.530939 2.401936 0.061514 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2226758 0.4179694 0.3342602 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 980.3632380421 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -666.451311426 A.U. after 12 cycles Convg = 0.3596D-08 -V/T = 2.0095 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002461485 RMS 0.000463200 Step number 21 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.19D+00 RLast= 1.39D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00200 0.00611 0.01114 0.01685 0.01853 Eigenvalues --- 0.01908 0.01921 0.01967 0.02008 0.02012 Eigenvalues --- 0.02021 0.02033 0.02116 0.02315 0.02459 Eigenvalues --- 0.02955 0.03105 0.03175 0.03243 0.03836 Eigenvalues --- 0.05093 0.07354 0.07699 0.08001 0.08128 Eigenvalues --- 0.15820 0.15937 0.15991 0.15995 0.15999 Eigenvalues --- 0.16000 0.16004 0.16015 0.16114 0.16172 Eigenvalues --- 0.16375 0.16687 0.17141 0.19844 0.21849 Eigenvalues --- 0.22007 0.22066 0.23404 0.23882 0.24099 Eigenvalues --- 0.24967 0.25156 0.26381 0.28538 0.34509 Eigenvalues --- 0.34533 0.34662 0.34687 0.34984 0.35365 Eigenvalues --- 0.37579 0.39805 0.40151 0.42689 0.43290 Eigenvalues --- 0.43846 0.43871 0.43909 0.44037 0.44157 Eigenvalues --- 0.44441 0.44847 0.45204 0.50710 0.52163 Eigenvalues --- 0.53912 0.58607 0.61259 0.62680 0.65272 Eigenvalues --- 0.66306 0.96234 0.980481000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 0.918 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.19895 -0.19895 Cosine: 0.918 > 0.500 Length: 1.090 GDIIS step was calculated using 2 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.01114866 RMS(Int)= 0.00013712 Iteration 2 RMS(Cart)= 0.00014390 RMS(Int)= 0.00001537 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001537 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05257 0.00011 0.00010 0.00025 0.00035 2.05292 R2 2.05359 0.00012 0.00011 0.00030 0.00041 2.05399 R3 2.05328 0.00013 0.00012 0.00032 0.00044 2.05372 R4 2.04858 0.00017 0.00005 0.00027 0.00032 2.04890 R5 2.04474 0.00010 0.00006 0.00013 0.00019 2.04492 R6 2.07024 0.00009 0.00016 0.00045 0.00061 2.07084 R7 2.06965 -0.00014 -0.00011 -0.00041 -0.00053 2.06912 R8 2.07771 -0.00039 -0.00007 -0.00031 -0.00037 2.07734 R9 2.07711 0.00006 0.00008 0.00028 0.00036 2.07747 R10 2.06530 -0.00026 -0.00002 -0.00027 -0.00029 2.06501 R11 2.06271 0.00005 -0.00002 0.00012 0.00010 2.06282 R12 1.91934 0.00145 0.00006 0.00044 0.00050 1.91983 R13 1.91312 0.00148 -0.00010 0.00019 0.00010 1.91322 R14 2.63654 -0.00002 -0.00005 -0.00011 -0.00016 2.63638 R15 2.63908 0.00004 0.00000 0.00006 0.00006 2.63914 R16 2.63540 0.00002 0.00004 0.00010 0.00014 2.63554 R17 2.63314 -0.00002 -0.00004 -0.00007 -0.00010 2.63304 R18 2.64940 -0.00010 -0.00006 -0.00020 -0.00026 2.64915 R19 2.65148 -0.00005 -0.00000 -0.00006 -0.00007 2.65141 R20 2.67638 0.00038 0.00052 0.00107 0.00158 2.67797 R21 2.56192 0.00013 0.00009 0.00041 0.00050 2.56242 R22 2.76202 0.00069 0.00012 0.00086 0.00097 2.76299 R23 2.63292 0.00243 0.00008 -0.00038 -0.00030 2.63263 R24 2.82187 0.00041 0.00007 0.00024 0.00030 2.82217 R25 2.67753 0.00115 -0.00038 -0.00012 -0.00050 2.67703 R26 2.64069 0.00246 0.00108 0.00349 0.00457 2.64526 R27 2.32254 -0.00089 -0.00016 -0.00068 -0.00084 2.32170 R28 2.78747 -0.00001 -0.00026 -0.00114 -0.00140 2.78606 R29 2.69071 -0.00229 -0.00052 -0.00466 -0.00518 2.68553 A1 2.10011 0.00000 0.00003 0.00008 0.00011 2.10023 A2 2.10062 -0.00002 -0.00004 -0.00008 -0.00012 2.10050 A3 2.08245 0.00002 0.00001 0.00000 0.00001 2.08246 A4 2.09777 0.00001 -0.00001 0.00005 0.00004 2.09781 A5 2.08062 0.00003 0.00000 0.00003 0.00003 2.08065 A6 2.10472 -0.00004 0.00001 -0.00008 -0.00007 2.10465 A7 2.09545 -0.00002 -0.00006 -0.00017 -0.00023 2.09522 A8 2.07770 0.00002 0.00004 -0.00001 0.00003 2.07773 A9 2.11000 -0.00000 0.00002 0.00018 0.00020 2.11020 A10 2.10765 0.00004 -0.00006 -0.00009 -0.00015 2.10750 A11 2.08509 -0.00003 0.00011 0.00017 0.00027 2.08536 A12 2.09020 -0.00001 -0.00006 -0.00009 -0.00015 2.09005 A13 2.11249 0.00002 0.00016 0.00037 0.00052 2.11302 A14 2.08553 0.00004 -0.00010 -0.00001 -0.00011 2.08542 A15 2.08492 -0.00005 -0.00006 -0.00035 -0.00040 2.08451 A16 2.09391 0.00009 0.00008 0.00034 0.00042 2.09433 A17 2.10734 -0.00024 0.00017 -0.00053 -0.00035 2.10698 A18 2.08192 0.00016 -0.00025 0.00018 -0.00007 2.08185 A19 1.89081 -0.00021 -0.00016 -0.00022 -0.00039 1.89043 A20 2.28762 0.00037 0.00056 0.00265 0.00321 2.29084 A21 2.09952 -0.00015 -0.00035 -0.00206 -0.00242 2.09710 A22 2.25723 -0.00063 0.00030 0.00027 0.00056 2.25779 A23 1.93122 0.00010 0.00005 -0.00045 -0.00040 1.93081 A24 2.09466 0.00054 -0.00032 0.00021 -0.00013 2.09454 A25 1.83773 -0.00047 0.00002 -0.00098 -0.00096 1.83677 A26 2.22992 0.00031 0.00019 0.00086 0.00105 2.23097 A27 2.21510 0.00016 -0.00020 0.00010 -0.00010 2.21499 A28 1.88435 -0.00025 -0.00018 -0.00032 -0.00050 1.88385 A29 1.87933 -0.00004 -0.00003 -0.00014 -0.00017 1.87916 A30 1.93179 0.00069 -0.00052 0.00045 -0.00007 1.93173 A31 1.88078 -0.00004 0.00061 0.00029 0.00090 1.88168 A32 1.90764 0.00026 0.00005 0.00041 0.00046 1.90810 A33 1.97707 -0.00063 0.00010 -0.00070 -0.00061 1.97646 A34 1.91477 -0.00007 -0.00020 -0.00050 -0.00070 1.91407 A35 1.91012 -0.00002 -0.00030 -0.00066 -0.00096 1.90916 A36 1.95278 -0.00006 0.00018 0.00007 0.00025 1.95303 A37 1.89348 -0.00008 -0.00002 0.00002 0.00000 1.89348 A38 1.88815 0.00030 0.00013 0.00027 0.00040 1.88855 A39 1.90351 -0.00007 0.00022 0.00081 0.00103 1.90455 A40 2.19296 -0.00018 -0.00074 -0.00128 -0.00204 2.19092 A41 2.07994 0.00003 -0.00005 0.00100 0.00093 2.08086 A42 1.92601 0.00020 -0.00048 -0.00003 -0.00051 1.92550 A43 2.00997 0.00040 0.00054 0.00176 0.00228 2.01225 A44 1.83726 0.00039 0.00051 0.00166 0.00217 1.83943 A45 1.94538 -0.00061 0.00070 0.00183 0.00251 1.94789 A46 1.92433 -0.00006 -0.00351 0.00544 0.00182 1.92615 A47 1.91130 0.00053 -0.00308 0.00493 0.00178 1.91307 A48 1.99687 0.00035 -0.00257 0.00680 0.00417 2.00104 D1 0.00869 -0.00000 0.00009 0.00011 0.00019 0.00888 D2 3.13664 -0.00000 0.00007 0.00016 0.00023 3.13687 D3 -3.12919 -0.00001 0.00011 0.00008 0.00019 -3.12900 D4 -0.00124 -0.00001 0.00009 0.00014 0.00023 -0.00101 D5 -0.00125 -0.00001 -0.00010 -0.00018 -0.00028 -0.00154 D6 3.13127 -0.00001 -0.00002 0.00000 -0.00002 3.13125 D7 3.13663 0.00001 -0.00012 -0.00016 -0.00028 3.13634 D8 -0.01403 0.00001 -0.00004 0.00002 -0.00002 -0.01405 D9 0.02416 -0.00001 0.00035 0.00085 0.00120 0.02537 D10 -3.14132 0.00000 -0.00011 -0.00009 -0.00020 -3.14152 D11 -3.10392 -0.00001 0.00037 0.00079 0.00116 -3.10276 D12 0.01378 0.00000 -0.00009 -0.00014 -0.00024 0.01354 D13 -0.01627 0.00000 0.00007 0.00029 0.00036 -0.01591 D14 -3.13409 0.00001 0.00008 -0.00001 0.00006 -3.13403 D15 3.13430 0.00000 -0.00001 0.00011 0.00010 3.13440 D16 0.01648 0.00001 -0.00000 -0.00019 -0.00020 0.01628 D17 3.10676 0.00003 -0.00041 -0.00096 -0.00137 3.10539 D18 -0.04163 0.00000 -0.00051 -0.00109 -0.00160 -0.04323 D19 -0.01125 0.00002 0.00005 -0.00003 0.00002 -0.01123 D20 3.12355 -0.00001 -0.00005 -0.00016 -0.00021 3.12333 D21 -3.12191 -0.00002 -0.00000 -0.00011 -0.00011 -3.12202 D22 0.02637 0.00001 0.00010 0.00003 0.00012 0.02650 D23 -0.00372 -0.00002 -0.00000 0.00019 0.00019 -0.00353 D24 -3.13862 0.00000 0.00010 0.00033 0.00043 -3.13819 D25 2.38436 0.00011 -0.00133 0.00187 0.00054 2.38490 D26 -0.28487 -0.00007 0.00223 0.00266 0.00489 -0.27998 D27 -0.76398 0.00008 -0.00143 0.00173 0.00031 -0.76367 D28 2.84997 -0.00010 0.00213 0.00253 0.00466 2.85463 D29 3.13806 0.00007 0.00242 0.00406 0.00648 -3.13865 D30 0.00964 0.00010 0.00048 0.00234 0.00282 0.01245 D31 0.10879 0.00000 0.00191 0.00033 0.00224 0.11103 D32 -3.01963 0.00003 -0.00003 -0.00138 -0.00142 -3.02105 D33 0.02542 -0.00012 0.00017 -0.00188 -0.00172 0.02370 D34 -3.08607 -0.00009 0.00004 -0.00117 -0.00113 -3.08719 D35 3.06899 -0.00002 0.00068 0.00171 0.00238 3.07136 D36 -0.04249 0.00001 0.00055 0.00243 0.00297 -0.03953 D37 -3.08814 -0.00051 -0.00005 -0.01008 -0.01018 -3.09831 D38 -0.91791 0.00009 -0.00933 0.00605 -0.00324 -0.92115 D39 0.17699 -0.00059 -0.00062 -0.01433 -0.01499 0.16200 D40 2.34722 0.00002 -0.00990 0.00181 -0.00805 2.33916 D41 -2.47847 0.00004 0.00763 0.02280 0.03043 -2.44804 D42 -0.40526 0.00031 0.00712 0.02294 0.03005 -0.37521 D43 1.69202 0.00002 0.00798 0.02314 0.03112 1.72314 D44 0.64889 0.00000 0.00973 0.02465 0.03438 0.68328 D45 2.72209 0.00028 0.00922 0.02479 0.03401 2.75611 D46 -1.46381 -0.00001 0.01009 0.02499 0.03508 -1.42873 D47 -2.19000 0.00013 -0.00254 -0.00664 -0.00918 -2.19918 D48 -0.04011 -0.00010 -0.00094 -0.00196 -0.00291 -0.04302 D49 0.96336 0.00017 -0.00428 -0.00817 -0.01246 0.95091 D50 3.11325 -0.00007 -0.00268 -0.00350 -0.00618 3.10706 D51 -2.75509 -0.00010 0.00245 0.00113 0.00358 -2.75152 D52 -0.05106 0.00004 -0.00075 0.00067 -0.00007 -0.05113 D53 0.35673 -0.00013 0.00259 0.00044 0.00302 0.35975 D54 3.06076 0.00001 -0.00061 -0.00002 -0.00063 3.06013 D55 0.99497 0.00045 0.00100 0.01885 0.01986 1.01482 D56 -1.09631 0.00011 -0.00058 0.01398 0.01339 -1.08292 D57 -1.11622 0.00037 0.00106 0.01925 0.02031 -1.09591 D58 3.07568 0.00004 -0.00053 0.01438 0.01385 3.08953 D59 3.11067 0.00035 0.00089 0.01862 0.01951 3.13018 D60 1.01939 0.00001 -0.00070 0.01376 0.01305 1.03244 D61 2.79304 0.00008 -0.00211 -0.00034 -0.00245 2.79059 D62 -1.29952 0.00047 -0.00068 0.00409 0.00341 -1.29611 D63 0.05681 0.00002 0.00103 0.00072 0.00175 0.05856 D64 2.24743 0.00041 0.00246 0.00515 0.00762 2.25505 Item Value Threshold Converged? Maximum Force 0.002461 0.000450 NO RMS Force 0.000463 0.000300 NO Maximum Displacement 0.050507 0.001800 NO RMS Displacement 0.011146 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.490461 0.000000 3 H 2.489654 4.300478 0.000000 4 H 4.307375 2.479685 4.959080 0.000000 5 H 4.309827 4.964319 2.479549 4.295058 0.000000 6 H 8.479575 6.718835 8.444060 4.275318 6.665447 7 H 9.363718 7.909208 8.905112 5.439906 6.811428 8 H 9.114096 7.656476 8.693179 5.220726 6.642350 9 H 6.866626 5.882985 6.327253 3.923682 4.543222 10 H 7.160089 5.575374 7.179332 3.411202 5.650453 11 H 5.541400 4.249175 5.592981 2.515517 4.403309 12 H 8.557391 8.120578 7.195786 6.131838 4.861365 13 H 9.439321 8.661771 8.283618 6.400839 5.889574 14 C 1.086356 2.157106 2.156725 3.408380 3.411799 15 C 2.158097 1.086926 3.396741 2.160323 3.877471 16 C 2.159577 3.398070 1.086784 3.872418 2.160682 17 C 3.407757 2.146198 3.875400 1.084232 3.405820 18 C 3.410453 3.882337 2.143094 3.407796 1.082127 19 C 3.886674 3.399873 3.395932 2.153347 2.152725 20 C 7.457876 6.632210 6.511855 4.419551 4.247714 21 C 7.383110 6.170766 6.826047 3.762646 4.764332 22 C 6.221454 5.764880 5.082806 3.898143 2.809143 23 C 8.598758 7.098357 8.242355 4.620240 6.236260 24 C 6.370081 5.073703 6.169979 2.967094 4.581476 25 N 5.303668 4.593220 4.574154 2.673951 2.645356 26 N 6.130764 4.868157 5.805988 2.509278 4.035831 27 N 8.617263 7.894856 7.493156 5.720156 5.167225 28 O 6.232258 6.223877 4.714074 4.718874 2.429674 6 7 8 9 10 6 H 0.000000 7 H 1.771662 0.000000 8 H 1.772147 1.773040 0.000000 9 H 3.735776 4.333542 3.088645 0.000000 10 H 2.588736 3.835126 2.604822 1.792024 0.000000 11 H 3.989714 5.099579 4.106616 1.787977 1.772633 12 H 5.066526 3.916026 4.729360 5.197760 5.884980 13 H 4.199798 2.737178 3.529843 4.806774 5.298279 14 C 7.475581 8.307488 8.065376 5.867388 6.200122 15 C 6.394196 7.411871 7.164920 5.231709 5.206820 16 C 7.451394 8.018104 7.798666 5.515039 6.210874 17 C 5.071856 6.031817 5.799568 4.061459 4.009973 18 C 6.365240 6.773219 6.572280 4.416873 5.253158 19 C 5.049591 5.639749 5.431075 3.534228 4.032643 20 C 3.363490 2.743424 3.195205 3.478878 3.941333 21 C 2.141749 2.124035 2.175886 2.738641 2.713557 22 C 4.359583 4.121586 4.322443 3.502823 4.270848 23 C 1.095843 1.094932 1.099280 3.352693 2.740923 24 C 3.138492 4.094467 3.045095 1.099352 1.092757 25 N 4.024402 4.363177 4.185104 2.705462 3.321706 26 N 2.703280 3.390713 3.020145 2.142730 2.091519 27 N 4.113209 2.900225 3.799618 4.688998 5.156102 28 O 5.544441 5.146031 5.466487 4.523787 5.454760 11 12 13 14 15 11 H 0.000000 12 H 6.094076 0.000000 13 H 5.964426 1.665186 0.000000 14 C 4.611573 7.526235 8.365750 0.000000 15 C 3.762378 7.250384 7.880226 1.395113 0.000000 16 C 4.644753 6.678251 7.646994 1.396574 2.409297 17 C 2.735188 6.059366 6.557071 2.423140 1.394668 18 C 3.861380 5.365234 6.278820 2.427089 2.795444 19 C 2.793821 4.978444 5.621636 2.800320 2.418831 20 C 4.231564 1.980650 2.035282 6.379607 5.846349 21 C 3.359436 3.288165 2.844767 6.308475 5.530319 22 C 3.927992 2.493988 3.250199 5.157386 4.850904 23 C 4.048755 4.193225 3.194458 7.547826 6.615580 24 C 1.091596 5.332093 5.007249 5.372463 4.530971 25 N 2.638006 3.826666 4.262241 4.217334 3.720282 26 N 2.102292 4.220946 4.125843 5.070759 4.233582 27 N 5.604057 1.015932 1.012430 7.556714 7.100996 28 O 4.923872 2.484904 3.743235 5.238549 5.233230 16 17 18 19 20 16 C 0.000000 17 C 2.788643 0.000000 18 C 1.393343 2.429102 0.000000 19 C 2.414827 1.401869 1.403065 0.000000 20 C 5.768100 4.523100 4.427732 3.623453 0.000000 21 C 5.944637 4.137880 4.685458 3.572456 1.355973 22 C 4.400961 3.664683 3.047842 2.504654 1.462113 23 C 7.319778 5.234264 6.109367 4.911879 2.576363 24 C 5.238139 3.306667 4.226408 3.089092 3.427510 25 N 3.705888 2.450148 2.433468 1.417119 2.274467 26 N 4.850038 2.847846 3.711010 2.448332 2.280116 27 N 6.850485 5.816720 5.513983 4.876727 1.393126 28 O 4.256077 4.266485 2.988116 2.990465 2.418766 21 22 23 24 25 21 C 0.000000 22 C 2.285248 0.000000 23 C 1.493429 3.754604 0.000000 24 C 2.442361 3.446742 3.041318 0.000000 25 N 2.257229 1.399812 3.680594 2.395037 0.000000 26 N 1.416625 2.315356 2.520577 1.474321 1.421123 27 N 2.504155 2.474876 3.225880 4.746828 3.594611 28 O 3.474458 1.228591 4.907818 4.565934 2.352569 26 27 28 26 N 0.000000 27 N 3.647592 0.000000 28 O 3.503420 2.925071 0.000000 Framework group C1[X(C11H13N3O)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -5.133287 -0.151484 -0.415829 2 1 0 -3.681406 -1.970330 -1.302530 3 1 0 -4.092013 1.786929 0.748937 4 1 0 -1.219325 -1.838648 -1.038611 5 1 0 -1.632609 1.893997 1.045633 6 1 0 3.010776 -2.452242 -0.948698 7 1 0 4.169585 -1.114262 -0.872824 8 1 0 3.734081 -1.994917 0.603136 9 1 0 1.080764 -1.584867 2.130058 10 1 0 1.325188 -2.919698 0.959660 11 1 0 -0.308129 -2.299905 1.260256 12 1 0 2.976980 2.577367 -0.339129 13 1 0 4.155258 1.464802 0.043893 14 6 0 -4.055460 -0.103391 -0.288760 15 6 0 -3.241711 -1.124071 -0.781067 16 6 0 -3.469772 0.982837 0.365072 17 6 0 -1.856971 -1.064974 -0.625822 18 6 0 -2.089782 1.050429 0.545248 19 6 0 -1.277890 0.021300 0.044932 20 6 0 2.267725 0.735423 -0.174279 21 6 0 2.230523 -0.619971 -0.160615 22 6 0 0.913255 1.234558 0.058211 23 6 0 3.342307 -1.599910 -0.344967 24 6 0 0.743967 -2.020607 1.178600 25 7 0 0.124865 0.091257 0.233644 26 7 0 0.908347 -1.080790 0.054613 27 7 0 3.299072 1.623150 -0.472717 28 8 0 0.531376 2.402275 0.064744 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2215354 0.4182019 0.3341640 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 980.3382251497 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -666.451378284 A.U. after 11 cycles Convg = 0.6350D-08 -V/T = 2.0095 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002242843 RMS 0.000343363 Step number 22 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.46D+00 RLast= 9.56D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00255 0.00544 0.00973 0.01407 0.01853 Eigenvalues --- 0.01909 0.01921 0.01968 0.02007 0.02012 Eigenvalues --- 0.02021 0.02033 0.02121 0.02370 0.02418 Eigenvalues --- 0.03002 0.03104 0.03171 0.03301 0.03835 Eigenvalues --- 0.05021 0.07369 0.07695 0.08019 0.08121 Eigenvalues --- 0.15742 0.15970 0.15990 0.15996 0.15999 Eigenvalues --- 0.16000 0.16004 0.16029 0.16122 0.16282 Eigenvalues --- 0.16386 0.16693 0.17070 0.19731 0.21877 Eigenvalues --- 0.22007 0.22070 0.23373 0.23817 0.24098 Eigenvalues --- 0.24964 0.25483 0.27189 0.28564 0.34517 Eigenvalues --- 0.34542 0.34659 0.34682 0.34984 0.35306 Eigenvalues --- 0.37506 0.39792 0.40155 0.42598 0.43228 Eigenvalues --- 0.43846 0.43872 0.43917 0.44037 0.44151 Eigenvalues --- 0.44439 0.44847 0.45339 0.49184 0.52465 Eigenvalues --- 0.54533 0.59084 0.61304 0.62038 0.64125 Eigenvalues --- 0.65412 0.85620 0.970661000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 0.542 < 0.710 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.76728 -0.69041 -0.07687 Cosine: 0.977 > 0.840 Length: 0.994 GDIIS step was calculated using 3 of the last 22 vectors. Iteration 1 RMS(Cart)= 0.01143192 RMS(Int)= 0.00010760 Iteration 2 RMS(Cart)= 0.00011476 RMS(Int)= 0.00000921 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000921 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05292 -0.00001 0.00030 -0.00012 0.00018 2.05310 R2 2.05399 -0.00002 0.00035 -0.00015 0.00020 2.05419 R3 2.05372 -0.00002 0.00039 -0.00016 0.00023 2.05395 R4 2.04890 0.00005 0.00026 0.00005 0.00032 2.04922 R5 2.04492 0.00001 0.00017 -0.00002 0.00014 2.04507 R6 2.07084 0.00001 0.00053 -0.00024 0.00029 2.07114 R7 2.06912 -0.00008 -0.00045 0.00003 -0.00042 2.06871 R8 2.07734 -0.00033 -0.00031 -0.00050 -0.00082 2.07652 R9 2.07747 -0.00000 0.00031 -0.00007 0.00023 2.07771 R10 2.06501 -0.00021 -0.00023 -0.00036 -0.00059 2.06442 R11 2.06282 0.00003 0.00007 -0.00001 0.00006 2.06288 R12 1.91983 0.00110 0.00040 0.00117 0.00157 1.92140 R13 1.91322 0.00131 0.00004 0.00152 0.00156 1.91478 R14 2.63638 0.00002 -0.00014 0.00012 -0.00002 2.63636 R15 2.63914 0.00002 0.00005 0.00002 0.00007 2.63921 R16 2.63554 -0.00001 0.00012 -0.00010 0.00002 2.63556 R17 2.63304 0.00001 -0.00009 0.00005 -0.00004 2.63299 R18 2.64915 -0.00002 -0.00022 0.00012 -0.00010 2.64905 R19 2.65141 -0.00004 -0.00005 -0.00010 -0.00015 2.65125 R20 2.67797 -0.00007 0.00141 -0.00087 0.00055 2.67851 R21 2.56242 0.00003 0.00042 -0.00008 0.00033 2.56275 R22 2.76299 0.00041 0.00079 0.00067 0.00145 2.76445 R23 2.63263 0.00224 -0.00020 0.00274 0.00254 2.63517 R24 2.82217 0.00026 0.00026 0.00028 0.00053 2.82270 R25 2.67703 0.00096 -0.00053 0.00070 0.00018 2.67722 R26 2.64526 0.00125 0.00392 0.00157 0.00549 2.65075 R27 2.32170 -0.00059 -0.00070 -0.00063 -0.00134 2.32036 R28 2.78606 0.00016 -0.00118 0.00039 -0.00079 2.78527 R29 2.68553 -0.00120 -0.00418 -0.00191 -0.00608 2.67945 A1 2.10023 -0.00000 0.00010 -0.00003 0.00007 2.10030 A2 2.10050 -0.00001 -0.00011 -0.00009 -0.00020 2.10030 A3 2.08246 0.00002 0.00001 0.00012 0.00013 2.08258 A4 2.09781 0.00001 0.00003 -0.00001 0.00002 2.09783 A5 2.08065 0.00003 0.00002 0.00019 0.00021 2.08085 A6 2.10465 -0.00003 -0.00005 -0.00017 -0.00023 2.10442 A7 2.09522 0.00000 -0.00020 -0.00002 -0.00022 2.09500 A8 2.07773 0.00002 0.00004 0.00012 0.00016 2.07789 A9 2.11020 -0.00002 0.00016 -0.00010 0.00006 2.11026 A10 2.10750 0.00002 -0.00014 0.00014 -0.00000 2.10750 A11 2.08536 -0.00005 0.00025 -0.00028 -0.00003 2.08533 A12 2.09005 0.00002 -0.00014 0.00016 0.00002 2.09007 A13 2.11302 -0.00006 0.00046 -0.00038 0.00008 2.11310 A14 2.08542 0.00004 -0.00013 0.00028 0.00016 2.08558 A15 2.08451 0.00001 -0.00033 0.00009 -0.00024 2.08427 A16 2.09433 0.00000 0.00036 -0.00011 0.00025 2.09459 A17 2.10698 -0.00013 -0.00021 -0.00040 -0.00061 2.10637 A18 2.08185 0.00013 -0.00015 0.00051 0.00036 2.08221 A19 1.89043 -0.00003 -0.00036 0.00060 0.00024 1.89066 A20 2.29084 -0.00015 0.00268 -0.00194 0.00074 2.29158 A21 2.09710 0.00018 -0.00199 0.00125 -0.00075 2.09635 A22 2.25779 -0.00071 0.00055 -0.00280 -0.00226 2.25553 A23 1.93081 -0.00004 -0.00029 -0.00023 -0.00051 1.93030 A24 2.09454 0.00075 -0.00022 0.00301 0.00278 2.09732 A25 1.83677 -0.00025 -0.00073 -0.00137 -0.00210 1.83467 A26 2.23097 0.00018 0.00087 0.00121 0.00209 2.23305 A27 2.21499 0.00007 -0.00016 0.00012 -0.00004 2.21495 A28 1.88385 -0.00021 -0.00046 0.00002 -0.00044 1.88340 A29 1.87916 -0.00006 -0.00015 0.00022 0.00008 1.87923 A30 1.93173 0.00070 -0.00025 0.00368 0.00343 1.93516 A31 1.88168 -0.00008 0.00093 -0.00116 -0.00024 1.88144 A32 1.90810 0.00019 0.00037 -0.00024 0.00013 1.90823 A33 1.97646 -0.00056 -0.00043 -0.00253 -0.00296 1.97351 A34 1.91407 -0.00001 -0.00062 0.00028 -0.00034 1.91373 A35 1.90916 0.00005 -0.00085 -0.00002 -0.00088 1.90829 A36 1.95303 -0.00011 0.00026 -0.00089 -0.00063 1.95240 A37 1.89348 -0.00007 -0.00001 -0.00006 -0.00007 1.89340 A38 1.88855 0.00026 0.00035 0.00103 0.00138 1.88993 A39 1.90455 -0.00013 0.00088 -0.00030 0.00058 1.90513 A40 2.19092 -0.00014 -0.00185 0.00110 -0.00077 2.19015 A41 2.08086 0.00001 0.00069 0.00177 0.00244 2.08330 A42 1.92550 0.00018 -0.00058 0.00109 0.00052 1.92601 A43 2.01225 0.00047 0.00195 0.00225 0.00417 2.01642 A44 1.83943 0.00015 0.00186 0.00001 0.00185 1.84128 A45 1.94789 -0.00051 0.00220 0.00024 0.00241 1.95030 A46 1.92615 0.00002 0.00004 -0.00444 -0.00446 1.92168 A47 1.91307 0.00031 0.00017 -0.00321 -0.00307 1.91000 A48 2.00104 0.00002 0.00221 -0.00430 -0.00213 1.99891 D1 0.00888 -0.00000 0.00018 -0.00005 0.00013 0.00901 D2 3.13687 -0.00000 0.00021 -0.00019 0.00002 3.13689 D3 -3.12900 -0.00001 0.00019 -0.00019 -0.00001 -3.12901 D4 -0.00101 -0.00001 0.00021 -0.00033 -0.00012 -0.00113 D5 -0.00154 -0.00000 -0.00026 -0.00001 -0.00027 -0.00180 D6 3.13125 -0.00001 -0.00002 -0.00030 -0.00032 3.13093 D7 3.13634 0.00001 -0.00026 0.00014 -0.00013 3.13622 D8 -0.01405 0.00000 -0.00003 -0.00015 -0.00018 -0.01423 D9 0.02537 -0.00002 0.00106 -0.00046 0.00060 0.02597 D10 -3.14152 0.00001 -0.00019 0.00042 0.00023 -3.14129 D11 -3.10276 -0.00002 0.00104 -0.00032 0.00072 -3.10204 D12 0.01354 0.00001 -0.00022 0.00056 0.00034 0.01388 D13 -0.01591 0.00000 0.00031 -0.00007 0.00024 -0.01567 D14 -3.13403 0.00001 0.00008 0.00012 0.00020 -3.13383 D15 3.13440 0.00001 0.00008 0.00021 0.00029 3.13469 D16 0.01628 0.00001 -0.00015 0.00040 0.00025 0.01653 D17 3.10539 0.00003 -0.00121 0.00057 -0.00064 3.10475 D18 -0.04323 0.00002 -0.00143 0.00110 -0.00033 -0.04356 D19 -0.01123 0.00001 0.00003 -0.00030 -0.00027 -0.01150 D20 3.12333 -0.00001 -0.00018 0.00023 0.00004 3.12338 D21 -3.12202 -0.00001 -0.00008 0.00002 -0.00007 -3.12209 D22 0.02650 0.00000 0.00013 -0.00050 -0.00037 0.02613 D23 -0.00353 -0.00002 0.00015 -0.00017 -0.00003 -0.00355 D24 -3.13819 -0.00000 0.00036 -0.00069 -0.00033 -3.13852 D25 2.38490 0.00004 -0.00010 0.00053 0.00043 2.38534 D26 -0.27998 -0.00014 0.00461 -0.01013 -0.00552 -0.28550 D27 -0.76367 0.00002 -0.00031 0.00105 0.00074 -0.76293 D28 2.85463 -0.00015 0.00440 -0.00961 -0.00521 2.84942 D29 -3.13865 -0.00001 0.00591 -0.00160 0.00430 -3.13434 D30 0.01245 0.00005 0.00235 0.00071 0.00305 0.01550 D31 0.11103 -0.00005 0.00246 -0.00068 0.00177 0.11280 D32 -3.02105 0.00001 -0.00110 0.00162 0.00051 -3.02054 D33 0.02370 -0.00009 -0.00125 -0.00163 -0.00288 0.02082 D34 -3.08719 -0.00003 -0.00085 -0.00012 -0.00096 -3.08815 D35 3.07136 -0.00007 0.00208 -0.00266 -0.00058 3.07078 D36 -0.03953 -0.00002 0.00249 -0.00114 0.00134 -0.03819 D37 -3.09831 -0.00031 -0.00783 -0.00538 -0.01323 -3.11154 D38 -0.92115 -0.00002 -0.00609 -0.01712 -0.02319 -0.94434 D39 0.16200 -0.00034 -0.01174 -0.00431 -0.01607 0.14592 D40 2.33916 -0.00005 -0.01001 -0.01605 -0.02604 2.31313 D41 -2.44804 -0.00000 0.02629 -0.01306 0.01323 -2.43481 D42 -0.37521 0.00029 0.02581 -0.01096 0.01485 -0.36036 D43 1.72314 -0.00005 0.02696 -0.01426 0.01271 1.73585 D44 0.68328 -0.00007 0.03014 -0.01557 0.01457 0.69784 D45 2.75611 0.00022 0.02966 -0.01346 0.01619 2.77230 D46 -1.42873 -0.00012 0.03081 -0.01677 0.01405 -1.41468 D47 -2.19918 0.00020 -0.00803 -0.00132 -0.00935 -2.20853 D48 -0.04302 -0.00003 -0.00259 0.00045 -0.00215 -0.04517 D49 0.95091 0.00027 -0.01121 0.00077 -0.01044 0.94046 D50 3.10706 0.00003 -0.00578 0.00254 -0.00325 3.10382 D51 -2.75152 -0.00008 0.00369 -0.00813 -0.00444 -2.75595 D52 -0.05113 0.00006 -0.00034 0.00190 0.00156 -0.04958 D53 0.35975 -0.00013 0.00332 -0.00960 -0.00628 0.35347 D54 3.06013 0.00000 -0.00072 0.00043 -0.00029 3.05984 D55 1.01482 0.00028 0.01562 0.01183 0.02746 1.04228 D56 -1.08292 0.00013 0.01005 0.00998 0.02002 -1.06289 D57 -1.09591 0.00018 0.01599 0.01135 0.02736 -1.06855 D58 3.08953 0.00003 0.01042 0.00950 0.01992 3.10945 D59 3.13018 0.00018 0.01532 0.01101 0.02634 -3.12666 D60 1.03244 0.00003 0.00974 0.00917 0.01890 1.05134 D61 2.79059 0.00005 -0.00270 0.00765 0.00495 2.79554 D62 -1.29611 0.00042 0.00236 0.01060 0.01296 -1.28315 D63 0.05856 -0.00003 0.00174 -0.00148 0.00026 0.05882 D64 2.25505 0.00035 0.00679 0.00147 0.00827 2.26332 Item Value Threshold Converged? Maximum Force 0.002243 0.000450 NO RMS Force 0.000343 0.000300 NO Maximum Displacement 0.054524 0.001800 NO RMS Displacement 0.011436 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.490636 0.000000 3 H 2.489406 4.300608 0.000000 4 H 4.307601 2.480034 4.959247 0.000000 5 H 4.309931 4.964747 2.479850 4.295252 0.000000 6 H 8.494999 6.737078 8.454993 4.292531 6.672049 7 H 9.374392 7.925021 8.908809 5.454474 6.809644 8 H 9.106504 7.652641 8.683316 5.218842 6.632145 9 H 6.833965 5.857048 6.295923 3.908822 4.519683 10 H 7.167315 5.587576 7.181015 3.423984 5.647866 11 H 5.535345 4.231673 5.599385 2.496898 4.417240 12 H 8.553998 8.116643 7.194279 6.127932 4.861579 13 H 9.437677 8.666801 8.275566 6.407813 5.878753 14 C 1.086453 2.157193 2.156724 3.408415 3.411945 15 C 2.158212 1.087031 3.396853 2.160472 3.877792 16 C 2.159567 3.398264 1.086905 3.872466 2.160773 17 C 3.407767 2.146423 3.875418 1.084400 3.405965 18 C 3.410498 3.882686 2.143272 3.407940 1.082203 19 C 3.886506 3.400021 3.395895 2.153420 2.152811 20 C 7.460143 6.635165 6.513389 4.421925 4.248349 21 C 7.385088 6.174559 6.826163 3.766549 4.762813 22 C 6.223107 5.767253 5.083974 3.900257 2.809978 23 C 8.603541 7.106448 8.243371 4.628369 6.234433 24 C 6.361265 5.065440 6.163098 2.961691 4.577449 25 N 5.303795 4.593251 4.574740 2.673420 2.646042 26 N 6.130971 4.870629 5.804269 2.512856 4.032628 27 N 8.621292 7.899248 7.496590 5.723550 5.169815 28 O 6.232211 6.223648 4.715104 4.718310 2.432266 6 7 8 9 10 6 H 0.000000 7 H 1.771323 0.000000 8 H 1.771971 1.772358 0.000000 9 H 3.761730 4.350181 3.103985 0.000000 10 H 2.595092 3.825672 2.581963 1.791658 0.000000 11 H 3.990498 5.097688 4.096505 1.787548 1.772359 12 H 5.061515 3.910671 4.737959 5.218898 5.881018 13 H 4.207453 2.742245 3.546070 4.828094 5.294576 14 C 7.490122 8.317054 8.057761 5.836087 6.206584 15 C 6.410545 7.424533 7.159493 5.204283 5.216304 16 C 7.463061 8.023279 7.789529 5.484273 6.213681 17 C 5.087252 6.043316 5.794872 4.039156 4.018911 18 C 6.374781 6.775714 6.563131 4.390274 5.253779 19 C 5.060809 5.645353 5.424200 3.512331 4.035797 20 C 3.362549 2.739476 3.196001 3.494149 3.935894 21 C 2.144564 2.124215 2.173748 2.753157 2.706511 22 C 4.364027 4.120904 4.320659 3.506261 4.269610 23 C 1.095999 1.094712 1.098848 3.372443 2.731704 24 C 3.149977 4.096606 3.039351 1.099476 1.092445 25 N 4.030853 4.363790 4.178149 2.696306 3.320535 26 N 2.714241 3.394436 3.014519 2.142015 2.091932 27 N 4.108669 2.894131 3.805615 4.709823 5.150604 28 O 5.547648 5.145079 5.465309 4.524343 5.453026 11 12 13 14 15 11 H 0.000000 12 H 6.108531 0.000000 13 H 5.976852 1.663955 0.000000 14 C 4.606764 7.523016 8.364028 0.000000 15 C 3.750453 7.246846 7.882618 1.395103 0.000000 16 C 4.648283 6.676066 7.641269 1.396609 2.409409 17 C 2.724339 6.056126 6.560263 2.422984 1.394679 18 C 3.869656 5.363961 6.272238 2.427139 2.795687 19 C 2.796957 4.976690 5.620231 2.800055 2.418809 20 C 4.241651 1.980379 2.035785 6.381699 5.848922 21 C 3.361651 3.288731 2.851570 6.310168 5.533182 22 C 3.942678 2.490868 3.244362 5.159035 4.853069 23 C 4.045828 4.193336 3.204859 7.552055 6.621832 24 C 1.091627 5.340638 5.016151 5.363997 4.522722 25 N 2.647033 3.826228 4.260538 4.217365 3.720260 26 N 2.102367 4.219467 4.128987 5.070692 4.234971 27 N 5.616036 1.016763 1.013255 7.560529 7.105083 28 O 4.939677 2.482457 3.734683 5.238587 5.233153 16 17 18 19 20 16 C 0.000000 17 C 2.788539 0.000000 18 C 1.393321 2.429161 0.000000 19 C 2.414569 1.401815 1.402983 0.000000 20 C 5.769664 4.525519 4.429036 3.625439 0.000000 21 C 5.945067 4.140725 4.685218 3.573548 1.356150 22 C 4.402244 3.666927 3.049251 2.506993 1.462882 23 C 7.321579 5.240217 6.109854 4.914434 2.575402 24 C 5.230843 3.299779 4.220778 3.083949 3.433233 25 N 3.706138 2.449927 2.433904 1.417408 2.275540 26 N 4.848609 2.849488 3.708880 2.447550 2.279936 27 N 6.853880 5.820475 5.517117 4.880259 1.394472 28 O 4.256694 4.266420 2.989472 2.991418 2.420071 21 22 23 24 25 21 C 0.000000 22 C 2.286220 0.000000 23 C 1.493711 3.755373 0.000000 24 C 2.445303 3.451702 3.044113 0.000000 25 N 2.256335 1.402719 3.680270 2.394003 0.000000 26 N 1.416721 2.315502 2.522927 1.473903 1.417906 27 N 2.505965 2.476170 3.225433 4.754688 3.597251 28 O 3.475204 1.227884 4.908334 4.569914 2.354562 26 27 28 26 N 0.000000 27 N 3.648916 0.000000 28 O 3.502411 2.927479 0.000000 Framework group C1[X(C11H13N3O)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -5.134067 -0.147165 -0.411010 2 1 0 -3.685008 -1.964487 -1.305903 3 1 0 -4.089729 1.786983 0.757566 4 1 0 -1.222018 -1.834688 -1.046283 5 1 0 -1.629534 1.891422 1.051150 6 1 0 3.025229 -2.449201 -0.950950 7 1 0 4.180495 -1.110484 -0.847107 8 1 0 3.722480 -2.001039 0.615215 9 1 0 1.044154 -1.589511 2.129128 10 1 0 1.332946 -2.916263 0.960211 11 1 0 -0.315124 -2.321996 1.228485 12 1 0 2.974519 2.576475 -0.351829 13 1 0 4.150874 1.475688 0.064345 14 6 0 -4.055874 -0.100272 -0.285783 15 6 0 -3.243751 -1.120058 -0.782580 16 6 0 -3.468391 0.983622 0.370382 17 6 0 -1.858709 -1.062132 -0.629502 18 6 0 -2.088111 1.049747 0.548702 19 6 0 -1.277956 0.021601 0.043800 20 6 0 2.270062 0.734138 -0.174539 21 6 0 2.231451 -0.621367 -0.158425 22 6 0 0.915412 1.235680 0.056549 23 6 0 3.345523 -1.600386 -0.336020 24 6 0 0.734145 -2.026758 1.169151 25 7 0 0.125538 0.089528 0.229908 26 7 0 0.907751 -1.079807 0.053116 27 7 0 3.303548 1.621919 -0.471696 28 8 0 0.533016 2.402488 0.062158 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2219041 0.4180200 0.3339467 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 980.2047343332 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -666.451428470 A.U. after 11 cycles Convg = 0.5601D-08 -V/T = 2.0095 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001768049 RMS 0.000213448 Step number 23 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.24D+00 RLast= 8.41D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00224 0.00508 0.00922 0.01369 0.01853 Eigenvalues --- 0.01909 0.01921 0.01968 0.02007 0.02012 Eigenvalues --- 0.02021 0.02033 0.02119 0.02364 0.02433 Eigenvalues --- 0.02995 0.03103 0.03165 0.03320 0.03820 Eigenvalues --- 0.04983 0.07357 0.07699 0.07899 0.08112 Eigenvalues --- 0.15782 0.15976 0.15990 0.15997 0.15998 Eigenvalues --- 0.16000 0.16003 0.16034 0.16117 0.16258 Eigenvalues --- 0.16407 0.16726 0.17075 0.19278 0.21908 Eigenvalues --- 0.22008 0.22090 0.23469 0.23882 0.24251 Eigenvalues --- 0.24953 0.25776 0.26397 0.28578 0.34519 Eigenvalues --- 0.34562 0.34664 0.34678 0.34962 0.35272 Eigenvalues --- 0.37564 0.39779 0.40154 0.42533 0.43199 Eigenvalues --- 0.43846 0.43872 0.43916 0.44038 0.44147 Eigenvalues --- 0.44438 0.44847 0.45426 0.49375 0.52964 Eigenvalues --- 0.54860 0.59557 0.61376 0.62833 0.64310 Eigenvalues --- 0.65845 0.78568 0.971791000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 0.441 < 0.670 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.66692 -0.93822 0.01150 0.25979 Cosine: 0.800 > 0.710 Length: 1.596 GDIIS step was calculated using 4 of the last 23 vectors. Iteration 1 RMS(Cart)= 0.00689098 RMS(Int)= 0.00003760 Iteration 2 RMS(Cart)= 0.00003723 RMS(Int)= 0.00001601 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001601 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05310 -0.00008 -0.00010 -0.00003 -0.00013 2.05297 R2 2.05419 -0.00009 -0.00012 -0.00003 -0.00015 2.05404 R3 2.05395 -0.00011 -0.00012 -0.00005 -0.00017 2.05378 R4 2.04922 -0.00003 0.00006 -0.00000 0.00005 2.04927 R5 2.04507 -0.00003 -0.00003 0.00004 0.00001 2.04508 R6 2.07114 -0.00007 -0.00018 -0.00010 -0.00027 2.07086 R7 2.06871 -0.00000 0.00001 -0.00001 0.00000 2.06871 R8 2.07652 -0.00006 -0.00035 0.00025 -0.00010 2.07642 R9 2.07771 -0.00006 -0.00004 -0.00013 -0.00017 2.07754 R10 2.06442 -0.00008 -0.00028 -0.00001 -0.00030 2.06412 R11 2.06288 0.00001 0.00003 0.00005 0.00008 2.06296 R12 1.92140 0.00057 0.00084 0.00032 0.00116 1.92256 R13 1.91478 0.00083 0.00114 0.00047 0.00161 1.91638 R14 2.63636 0.00004 0.00009 0.00002 0.00012 2.63648 R15 2.63921 0.00000 0.00003 -0.00001 0.00001 2.63922 R16 2.63556 -0.00002 -0.00008 0.00000 -0.00007 2.63549 R17 2.63299 0.00004 0.00005 0.00004 0.00008 2.63308 R18 2.64905 0.00005 0.00008 0.00008 0.00016 2.64921 R19 2.65125 -0.00003 -0.00008 -0.00010 -0.00017 2.65108 R20 2.67851 -0.00036 -0.00074 -0.00014 -0.00088 2.67763 R21 2.56275 -0.00004 -0.00003 0.00004 0.00001 2.56276 R22 2.76445 -0.00007 0.00055 -0.00035 0.00020 2.76465 R23 2.63517 0.00177 0.00167 0.00160 0.00327 2.63844 R24 2.82270 -0.00002 0.00019 -0.00029 -0.00010 2.82261 R25 2.67722 0.00015 0.00075 -0.00060 0.00014 2.67736 R26 2.65075 -0.00032 0.00102 -0.00034 0.00069 2.65144 R27 2.32036 -0.00002 -0.00046 0.00011 -0.00035 2.32002 R28 2.78527 0.00014 0.00019 -0.00003 0.00016 2.78543 R29 2.67945 0.00009 -0.00197 0.00046 -0.00151 2.67794 A1 2.10030 -0.00001 -0.00002 -0.00005 -0.00007 2.10023 A2 2.10030 0.00001 -0.00005 0.00004 -0.00001 2.10028 A3 2.08258 0.00000 0.00007 0.00001 0.00008 2.08267 A4 2.09783 0.00000 0.00001 -0.00002 -0.00001 2.09782 A5 2.08085 0.00001 0.00013 0.00002 0.00015 2.08100 A6 2.10442 -0.00001 -0.00014 -0.00000 -0.00014 2.10428 A7 2.09500 0.00002 -0.00001 0.00007 0.00007 2.09507 A8 2.07789 0.00000 0.00004 -0.00001 0.00004 2.07793 A9 2.11026 -0.00002 -0.00004 -0.00007 -0.00010 2.11016 A10 2.10750 0.00001 0.00012 0.00002 0.00013 2.10763 A11 2.08533 -0.00004 -0.00023 -0.00004 -0.00028 2.08505 A12 2.09007 0.00003 0.00013 0.00003 0.00016 2.09023 A13 2.11310 -0.00007 -0.00029 -0.00013 -0.00042 2.11268 A14 2.08558 0.00003 0.00027 0.00000 0.00027 2.08585 A15 2.08427 0.00005 0.00002 0.00012 0.00015 2.08442 A16 2.09459 -0.00004 -0.00006 -0.00009 -0.00015 2.09444 A17 2.10637 0.00001 -0.00054 0.00044 -0.00009 2.10628 A18 2.08221 0.00003 0.00059 -0.00035 0.00024 2.08245 A19 1.89066 0.00008 0.00047 0.00008 0.00056 1.89122 A20 2.29158 -0.00059 -0.00111 -0.00188 -0.00299 2.28859 A21 2.09635 0.00050 0.00062 0.00175 0.00237 2.09872 A22 2.25553 -0.00041 -0.00206 -0.00040 -0.00245 2.25308 A23 1.93030 -0.00011 -0.00030 -0.00013 -0.00043 1.92988 A24 2.09732 0.00053 0.00231 0.00053 0.00285 2.10017 A25 1.83467 0.00002 -0.00117 0.00016 -0.00100 1.83367 A26 2.23305 0.00004 0.00086 0.00044 0.00130 2.23435 A27 2.21495 -0.00007 0.00026 -0.00059 -0.00032 2.21463 A28 1.88340 -0.00001 0.00008 0.00076 0.00083 1.88424 A29 1.87923 -0.00006 0.00014 -0.00024 -0.00009 1.87914 A30 1.93516 0.00032 0.00299 -0.00014 0.00285 1.93800 A31 1.88144 -0.00008 -0.00120 -0.00014 -0.00134 1.88009 A32 1.90823 0.00000 -0.00010 -0.00069 -0.00079 1.90744 A33 1.97351 -0.00018 -0.00194 0.00048 -0.00146 1.97205 A34 1.91373 0.00006 0.00023 0.00018 0.00041 1.91414 A35 1.90829 0.00007 0.00007 0.00020 0.00027 1.90856 A36 1.95240 -0.00008 -0.00072 0.00003 -0.00068 1.95172 A37 1.89340 0.00000 -0.00002 0.00004 0.00002 1.89342 A38 1.88993 0.00004 0.00064 -0.00054 0.00011 1.89004 A39 1.90513 -0.00009 -0.00019 0.00008 -0.00011 1.90502 A40 2.19015 -0.00002 0.00101 -0.00031 0.00069 2.19084 A41 2.08330 -0.00003 0.00144 -0.00034 0.00111 2.08441 A42 1.92601 0.00007 0.00111 -0.00034 0.00076 1.92678 A43 2.01642 0.00026 0.00146 0.00064 0.00212 2.01853 A44 1.84128 -0.00006 -0.00002 0.00019 0.00018 1.84146 A45 1.95030 -0.00020 0.00001 -0.00014 -0.00010 1.95019 A46 1.92168 0.00010 0.00111 -0.00099 0.00024 1.92193 A47 1.91000 0.00030 0.00149 -0.00056 0.00100 1.91101 A48 1.99891 -0.00002 0.00080 -0.00162 -0.00075 1.99816 D1 0.00901 -0.00000 -0.00008 -0.00003 -0.00011 0.00890 D2 3.13689 -0.00000 -0.00014 -0.00009 -0.00022 3.13667 D3 -3.12901 -0.00000 -0.00020 0.00011 -0.00009 -3.12909 D4 -0.00113 -0.00000 -0.00026 0.00006 -0.00020 -0.00133 D5 -0.00180 0.00000 0.00003 0.00005 0.00008 -0.00172 D6 3.13093 0.00000 -0.00018 0.00023 0.00005 3.13098 D7 3.13622 0.00000 0.00015 -0.00010 0.00005 3.13627 D8 -0.01423 0.00000 -0.00006 0.00008 0.00002 -0.01421 D9 0.02597 -0.00001 -0.00039 -0.00023 -0.00062 0.02535 D10 -3.14129 0.00000 0.00035 -0.00018 0.00017 -3.14112 D11 -3.10204 -0.00001 -0.00032 -0.00018 -0.00050 -3.10254 D12 0.01388 0.00000 0.00041 -0.00013 0.00029 0.01417 D13 -0.01567 -0.00000 -0.00004 0.00001 -0.00002 -0.01569 D14 -3.13383 0.00000 0.00001 0.00003 0.00004 -3.13380 D15 3.13469 0.00000 0.00017 -0.00017 0.00001 3.13470 D16 0.01653 0.00000 0.00022 -0.00015 0.00007 0.01660 D17 3.10475 0.00002 0.00048 0.00011 0.00059 3.10535 D18 -0.04356 0.00002 0.00088 0.00048 0.00136 -0.04220 D19 -0.01150 0.00000 -0.00025 0.00006 -0.00019 -0.01169 D20 3.12338 0.00000 0.00015 0.00042 0.00057 3.12395 D21 -3.12209 -0.00000 -0.00001 0.00010 0.00008 -3.12200 D22 0.02613 -0.00001 -0.00040 -0.00027 -0.00067 0.02546 D23 -0.00355 -0.00000 -0.00007 0.00008 0.00001 -0.00354 D24 -3.13852 -0.00001 -0.00046 -0.00028 -0.00074 -3.13926 D25 2.38534 -0.00005 0.00188 -0.00440 -0.00252 2.38282 D26 -0.28550 -0.00013 -0.00792 -0.00169 -0.00961 -0.29511 D27 -0.76293 -0.00004 0.00227 -0.00403 -0.00176 -0.76469 D28 2.84942 -0.00013 -0.00753 -0.00133 -0.00885 2.84056 D29 -3.13434 -0.00008 -0.00204 -0.00152 -0.00356 -3.13790 D30 0.01550 -0.00002 0.00065 -0.00074 -0.00009 0.01541 D31 0.11280 -0.00010 -0.00193 -0.00111 -0.00303 0.10977 D32 -3.02054 -0.00003 0.00076 -0.00033 0.00044 -3.02010 D33 0.02082 -0.00001 -0.00168 0.00108 -0.00059 0.02023 D34 -3.08815 0.00002 -0.00039 0.00076 0.00037 -3.08778 D35 3.07078 -0.00007 -0.00192 0.00048 -0.00142 3.06936 D36 -0.03819 -0.00004 -0.00063 0.00016 -0.00046 -0.03865 D37 -3.11154 -0.00031 -0.00600 -0.00629 -0.01224 -3.12379 D38 -0.94434 0.00005 -0.00241 -0.00923 -0.01168 -0.95601 D39 0.14592 -0.00029 -0.00584 -0.00572 -0.01152 0.13440 D40 2.31313 0.00006 -0.00225 -0.00866 -0.01095 2.30217 D41 -2.43481 0.00000 -0.00939 0.00903 -0.00036 -2.43517 D42 -0.36036 0.00018 -0.00754 0.00945 0.00191 -0.35844 D43 1.73585 -0.00003 -0.01040 0.00911 -0.00129 1.73456 D44 0.69784 -0.00008 -0.01232 0.00819 -0.00414 0.69371 D45 2.77230 0.00011 -0.01047 0.00860 -0.00186 2.77044 D46 -1.41468 -0.00011 -0.01332 0.00826 -0.00506 -1.41974 D47 -2.20853 0.00016 -0.00043 -0.00027 -0.00070 -2.20923 D48 -0.04517 0.00004 0.00058 0.00011 0.00070 -0.04447 D49 0.94046 0.00022 0.00201 0.00043 0.00245 0.94291 D50 3.10382 0.00010 0.00301 0.00082 0.00384 3.10766 D51 -2.75595 -0.00003 -0.00713 0.00149 -0.00562 -2.76158 D52 -0.04958 0.00003 0.00203 -0.00101 0.00102 -0.04856 D53 0.35347 -0.00006 -0.00839 0.00184 -0.00653 0.34693 D54 3.05984 0.00000 0.00077 -0.00066 0.00011 3.05995 D55 1.04228 0.00005 0.01161 0.00034 0.01195 1.05423 D56 -1.06289 0.00008 0.01048 -0.00028 0.01021 -1.05269 D57 -1.06855 0.00000 0.01135 0.00045 0.01180 -1.05676 D58 3.10945 0.00004 0.01022 -0.00017 0.01006 3.11951 D59 -3.12666 0.00003 0.01111 0.00067 0.01178 -3.11488 D60 1.05134 0.00006 0.00998 0.00005 0.01004 1.06138 D61 2.79554 0.00002 0.00672 -0.00172 0.00502 2.80056 D62 -1.28315 0.00018 0.00860 -0.00088 0.00773 -1.27542 D63 0.05882 -0.00004 -0.00165 0.00059 -0.00105 0.05777 D64 2.26332 0.00013 0.00023 0.00144 0.00166 2.26498 Item Value Threshold Converged? Maximum Force 0.001768 0.000450 NO RMS Force 0.000213 0.000300 YES Maximum Displacement 0.037783 0.001800 NO RMS Displacement 0.006892 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.490548 0.000000 3 H 2.489384 4.300563 0.000000 4 H 4.307601 2.480231 4.959167 0.000000 5 H 4.309675 4.964712 2.479495 4.295253 0.000000 6 H 8.502314 6.746123 8.459806 4.301151 6.674914 7 H 9.375781 7.928091 8.908028 5.456958 6.807499 8 H 9.110228 7.660595 8.682700 5.227770 6.629700 9 H 6.814549 5.846943 6.271891 3.907151 4.498440 10 H 7.169062 5.596939 7.176225 3.436847 5.640699 11 H 5.529834 4.226896 5.595425 2.495804 4.416599 12 H 8.558722 8.117746 7.202867 6.127352 4.872377 13 H 9.439114 8.669765 8.275181 6.410707 5.877529 14 C 1.086385 2.157177 2.156694 3.408455 3.411781 15 C 2.158167 1.086950 3.396896 2.160541 3.877836 16 C 2.159510 3.398282 1.086812 3.872478 2.160567 17 C 3.407616 2.146414 3.875297 1.084428 3.406009 18 C 3.410428 3.882642 2.143258 3.407771 1.082207 19 C 3.886496 3.400133 3.395844 2.153347 2.152897 20 C 7.461115 6.635940 6.514367 4.421981 4.249266 21 C 7.386251 6.176897 6.826028 3.768971 4.761990 22 C 6.223395 5.766837 5.085174 3.899238 2.812313 23 C 8.606442 7.111447 8.243890 4.633473 6.233667 24 C 6.354966 5.064395 6.153862 2.965454 4.569075 25 N 5.303327 4.592850 4.574408 2.672832 2.646220 26 N 6.131085 4.872710 5.802711 2.516245 4.030446 27 N 8.626088 7.902004 7.502769 5.724427 5.176075 28 O 6.231291 6.220838 4.717116 4.714953 2.437645 6 7 8 9 10 6 H 0.000000 7 H 1.771745 0.000000 8 H 1.771751 1.771446 0.000000 9 H 3.775933 4.365247 3.124851 0.000000 10 H 2.600342 3.827559 2.584861 1.791714 0.000000 11 H 3.991538 5.099847 4.104333 1.787683 1.772277 12 H 5.059309 3.902228 4.735114 5.230609 5.881278 13 H 4.209602 2.742136 3.540578 4.835119 5.290372 14 C 7.497106 8.318166 8.061320 5.817450 6.208121 15 C 6.418505 7.426561 7.165548 5.191283 5.222339 16 C 7.468489 8.023061 7.790418 5.462587 6.211025 17 C 5.094758 6.044909 5.801180 4.030077 4.025886 18 C 6.378875 6.774475 6.562891 4.369898 5.249607 19 C 5.065798 5.644896 5.426676 3.498667 4.035996 20 C 3.363281 2.735870 3.193005 3.498257 3.932533 21 C 2.146437 2.123597 2.172645 2.759637 2.703671 22 C 4.366540 4.118013 4.320431 3.504671 4.267974 23 C 1.095854 1.094713 1.098794 3.388024 2.733486 24 C 3.156908 4.102356 3.049260 1.099386 1.092287 25 N 4.033771 4.361955 4.179951 2.690726 3.319825 26 N 2.718724 3.395113 3.017759 2.141542 2.091966 27 N 4.105716 2.885267 3.797971 4.716918 5.146714 28 O 5.549811 5.141693 5.464749 4.520990 5.451047 11 12 13 14 15 11 H 0.000000 12 H 6.118602 0.000000 13 H 5.981339 1.665296 0.000000 14 C 4.601933 7.527820 8.365405 0.000000 15 C 3.746025 7.249396 7.884908 1.395164 0.000000 16 C 4.644552 6.683278 7.641559 1.396616 2.409526 17 C 2.722201 6.058019 6.562457 2.422903 1.394640 18 C 3.867703 5.371793 6.271938 2.427113 2.795724 19 C 2.796423 4.981355 5.620939 2.800113 2.418961 20 C 4.244914 1.983031 2.037521 6.382635 5.849707 21 C 3.362748 3.290450 2.853712 6.311281 5.534986 22 C 3.947878 2.495744 3.244579 5.159405 4.852970 23 C 4.048696 4.190445 3.205120 7.554783 6.625765 24 C 1.091670 5.347565 5.018635 5.357997 4.519871 25 N 2.650916 3.830735 4.260813 4.216964 3.719883 26 N 2.102394 4.222358 4.130300 5.070815 4.236308 27 N 5.620879 1.017376 1.014106 7.565159 7.108436 28 O 4.945086 2.489159 3.735223 5.237794 5.231118 16 17 18 19 20 16 C 0.000000 17 C 2.788511 0.000000 18 C 1.393365 2.429051 0.000000 19 C 2.414632 1.401900 1.402891 0.000000 20 C 5.770629 4.525976 4.429678 3.625713 0.000000 21 C 5.945377 4.142525 4.684900 3.573942 1.356153 22 C 4.403238 3.666584 3.050509 2.507349 1.462990 23 C 7.322838 5.244053 6.110172 4.915974 2.573863 24 C 5.222930 3.298987 4.213086 3.079815 3.434619 25 N 3.705852 2.449531 2.433594 1.416941 2.275038 26 N 4.847644 2.851330 3.707290 2.447252 2.279664 27 N 6.859402 5.822959 5.522302 4.883666 1.396204 28 O 4.257722 4.264110 2.991479 2.990955 2.420769 21 22 23 24 25 21 C 0.000000 22 C 2.286769 0.000000 23 C 1.493659 3.755302 0.000000 24 C 2.447071 3.452593 3.050681 0.000000 25 N 2.255913 1.403083 3.680754 2.393334 0.000000 26 N 1.416797 2.315757 2.525011 1.473988 1.417105 27 N 2.505851 2.479442 3.220401 4.757355 3.599407 28 O 3.475813 1.227700 4.908025 4.570162 2.354543 26 27 28 26 N 0.000000 27 N 3.649780 0.000000 28 O 3.502239 2.932529 0.000000 Framework group C1[X(C11H13N3O)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -5.134603 -0.145084 -0.408079 2 1 0 -3.686748 -1.958093 -1.313365 3 1 0 -4.088858 1.783569 0.768249 4 1 0 -1.223246 -1.829306 -1.056232 5 1 0 -1.628641 1.886963 1.058997 6 1 0 3.031366 -2.450754 -0.946752 7 1 0 4.181523 -1.107032 -0.843643 8 1 0 3.726103 -1.997079 0.618695 9 1 0 1.022986 -1.585056 2.131340 10 1 0 1.334077 -2.912161 0.968475 11 1 0 -0.320897 -2.328643 1.216534 12 1 0 2.980391 2.574587 -0.363696 13 1 0 4.151644 1.475817 0.076851 14 6 0 -4.056318 -0.098698 -0.284054 15 6 0 -3.244815 -1.116152 -0.786780 16 6 0 -3.468066 0.982161 0.376431 17 6 0 -1.859606 -1.058618 -0.635436 18 6 0 -2.087496 1.047475 0.553148 19 6 0 -1.277907 0.021950 0.042298 20 6 0 2.270959 0.732678 -0.172672 21 6 0 2.231844 -0.622798 -0.155212 22 6 0 0.916040 1.235727 0.054212 23 6 0 3.347706 -1.599617 -0.333245 24 6 0 0.727044 -2.026489 1.168944 25 7 0 0.125477 0.089346 0.225858 26 7 0 0.907178 -1.080013 0.053427 27 7 0 3.309230 1.617666 -0.469617 28 8 0 0.533173 2.402196 0.057393 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2231627 0.4176515 0.3339040 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 980.1119363779 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -666.451450168 A.U. after 10 cycles Convg = 0.7357D-08 -V/T = 2.0095 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000518344 RMS 0.000095987 Step number 24 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.94D+00 RLast= 4.23D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00215 0.00471 0.00789 0.01471 0.01852 Eigenvalues --- 0.01906 0.01921 0.01968 0.02007 0.02011 Eigenvalues --- 0.02021 0.02033 0.02100 0.02222 0.02431 Eigenvalues --- 0.02851 0.03104 0.03144 0.03203 0.03819 Eigenvalues --- 0.04732 0.07352 0.07692 0.07845 0.08111 Eigenvalues --- 0.15842 0.15865 0.15989 0.15997 0.15999 Eigenvalues --- 0.16000 0.16005 0.16010 0.16119 0.16232 Eigenvalues --- 0.16391 0.16720 0.17168 0.19310 0.21911 Eigenvalues --- 0.22007 0.22128 0.23237 0.23523 0.23955 Eigenvalues --- 0.24623 0.24991 0.26181 0.28604 0.34505 Eigenvalues --- 0.34537 0.34663 0.34686 0.34976 0.35352 Eigenvalues --- 0.37624 0.39777 0.40153 0.42603 0.43227 Eigenvalues --- 0.43846 0.43871 0.43907 0.44037 0.44147 Eigenvalues --- 0.44438 0.44847 0.45268 0.50366 0.52820 Eigenvalues --- 0.53530 0.58750 0.61228 0.62794 0.65021 Eigenvalues --- 0.68124 0.77248 0.968791000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 0.608 < 0.670 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.52859 -0.54580 -0.04481 0.06202 Cosine: 0.995 > 0.710 Length: 1.054 GDIIS step was calculated using 4 of the last 24 vectors. Iteration 1 RMS(Cart)= 0.00438779 RMS(Int)= 0.00002307 Iteration 2 RMS(Cart)= 0.00002411 RMS(Int)= 0.00000157 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000157 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05297 -0.00004 -0.00009 -0.00001 -0.00010 2.05287 R2 2.05404 -0.00004 -0.00011 -0.00001 -0.00012 2.05392 R3 2.05378 -0.00005 -0.00012 -0.00001 -0.00013 2.05364 R4 2.04927 -0.00002 0.00000 0.00001 0.00001 2.04928 R5 2.04508 -0.00001 -0.00001 0.00001 0.00000 2.04508 R6 2.07086 -0.00003 -0.00019 0.00007 -0.00011 2.07075 R7 2.06871 0.00001 0.00004 -0.00008 -0.00004 2.06867 R8 2.07642 0.00004 -0.00002 0.00005 0.00004 2.07645 R9 2.07754 -0.00003 -0.00012 -0.00002 -0.00014 2.07740 R10 2.06412 0.00002 -0.00013 0.00009 -0.00004 2.06408 R11 2.06296 -0.00001 0.00004 -0.00004 -0.00001 2.06295 R12 1.92256 -0.00001 0.00055 0.00001 0.00056 1.92312 R13 1.91638 0.00009 0.00082 0.00005 0.00086 1.91725 R14 2.63648 0.00003 0.00007 0.00003 0.00010 2.63658 R15 2.63922 -0.00001 0.00000 -0.00002 -0.00001 2.63921 R16 2.63549 -0.00002 -0.00005 -0.00003 -0.00008 2.63541 R17 2.63308 0.00002 0.00005 0.00001 0.00007 2.63314 R18 2.64921 0.00001 0.00010 -0.00006 0.00004 2.64925 R19 2.65108 -0.00001 -0.00008 -0.00002 -0.00011 2.65098 R20 2.67763 -0.00020 -0.00057 0.00001 -0.00056 2.67707 R21 2.56276 0.00002 -0.00003 0.00013 0.00010 2.56285 R22 2.76465 -0.00020 0.00002 -0.00047 -0.00044 2.76421 R23 2.63844 0.00052 0.00170 0.00084 0.00254 2.64098 R24 2.82261 -0.00009 -0.00008 -0.00024 -0.00032 2.82229 R25 2.67736 -0.00025 0.00010 -0.00073 -0.00062 2.67673 R26 2.65144 -0.00050 -0.00001 -0.00020 -0.00021 2.65123 R27 2.32002 0.00015 -0.00011 0.00012 0.00001 2.32003 R28 2.78543 0.00005 0.00019 -0.00011 0.00007 2.78551 R29 2.67794 0.00045 -0.00037 0.00039 0.00002 2.67796 A1 2.10023 -0.00001 -0.00005 -0.00004 -0.00009 2.10014 A2 2.10028 0.00000 0.00000 0.00000 0.00001 2.10029 A3 2.08267 0.00000 0.00004 0.00004 0.00008 2.08275 A4 2.09782 -0.00000 -0.00001 -0.00000 -0.00001 2.09782 A5 2.08100 0.00000 0.00007 -0.00001 0.00006 2.08107 A6 2.10428 -0.00000 -0.00007 0.00001 -0.00006 2.10422 A7 2.09507 0.00001 0.00005 0.00004 0.00010 2.09517 A8 2.07793 0.00000 0.00001 0.00004 0.00005 2.07798 A9 2.11016 -0.00002 -0.00007 -0.00008 -0.00015 2.11001 A10 2.10763 0.00001 0.00008 0.00006 0.00014 2.10777 A11 2.08505 -0.00002 -0.00016 -0.00001 -0.00017 2.08488 A12 2.09023 0.00001 0.00009 -0.00004 0.00006 2.09029 A13 2.11268 -0.00003 -0.00026 -0.00001 -0.00026 2.11241 A14 2.08585 0.00000 0.00015 -0.00003 0.00012 2.08597 A15 2.08442 0.00002 0.00011 0.00003 0.00014 2.08456 A16 2.09444 -0.00001 -0.00011 0.00003 -0.00007 2.09437 A17 2.10628 0.00001 -0.00002 0.00006 0.00005 2.10632 A18 2.08245 0.00001 0.00013 -0.00010 0.00003 2.08248 A19 1.89122 0.00009 0.00031 0.00004 0.00035 1.89157 A20 2.28859 -0.00037 -0.00179 -0.00110 -0.00290 2.28569 A21 2.09872 0.00028 0.00142 0.00107 0.00248 2.10120 A22 2.25308 -0.00008 -0.00129 -0.00010 -0.00140 2.25168 A23 1.92988 -0.00003 -0.00019 0.00014 -0.00006 1.92982 A24 2.10017 0.00011 0.00147 -0.00004 0.00142 2.10159 A25 1.83367 0.00004 -0.00044 -0.00005 -0.00048 1.83319 A26 2.23435 0.00001 0.00059 0.00021 0.00079 2.23515 A27 2.21463 -0.00005 -0.00016 -0.00018 -0.00034 2.21428 A28 1.88424 0.00006 0.00048 0.00045 0.00093 1.88517 A29 1.87914 -0.00002 -0.00004 -0.00015 -0.00019 1.87895 A30 1.93800 -0.00001 0.00145 -0.00057 0.00088 1.93889 A31 1.88009 -0.00002 -0.00076 0.00025 -0.00051 1.87958 A32 1.90744 -0.00004 -0.00045 -0.00027 -0.00071 1.90673 A33 1.97205 0.00004 -0.00068 0.00032 -0.00037 1.97168 A34 1.91414 0.00002 0.00026 -0.00006 0.00021 1.91435 A35 1.90856 0.00003 0.00022 0.00005 0.00027 1.90883 A36 1.95172 -0.00003 -0.00037 -0.00002 -0.00039 1.95133 A37 1.89342 0.00001 0.00001 0.00004 0.00005 1.89348 A38 1.89004 -0.00001 0.00001 0.00004 0.00004 1.89008 A39 1.90502 -0.00002 -0.00013 -0.00005 -0.00018 1.90483 A40 2.19084 0.00004 0.00051 -0.00020 0.00030 2.19114 A41 2.08441 -0.00006 0.00049 -0.00043 0.00005 2.08446 A42 1.92678 0.00003 0.00043 0.00000 0.00042 1.92720 A43 2.01853 0.00004 0.00091 0.00033 0.00124 2.01977 A44 1.84146 -0.00012 -0.00007 -0.00015 -0.00021 1.84125 A45 1.95019 0.00006 -0.00025 0.00063 0.00039 1.95058 A46 1.92193 0.00007 0.00009 -0.00162 -0.00154 1.92039 A47 1.91101 0.00004 0.00047 -0.00137 -0.00090 1.91010 A48 1.99816 -0.00005 -0.00062 -0.00160 -0.00222 1.99593 D1 0.00890 -0.00000 -0.00007 -0.00004 -0.00011 0.00879 D2 3.13667 -0.00000 -0.00013 -0.00005 -0.00019 3.13648 D3 -3.12909 -0.00000 -0.00006 -0.00017 -0.00022 -3.12932 D4 -0.00133 -0.00000 -0.00012 -0.00019 -0.00030 -0.00163 D5 -0.00172 0.00000 0.00006 0.00005 0.00011 -0.00162 D6 3.13098 -0.00000 0.00003 -0.00015 -0.00012 3.13086 D7 3.13627 0.00000 0.00005 0.00018 0.00023 3.13650 D8 -0.01421 -0.00000 0.00002 -0.00002 -0.00000 -0.01421 D9 0.02535 -0.00001 -0.00041 -0.00031 -0.00073 0.02463 D10 -3.14112 0.00000 0.00010 0.00021 0.00031 -3.14081 D11 -3.10254 -0.00001 -0.00035 -0.00030 -0.00065 -3.10319 D12 0.01417 0.00000 0.00016 0.00023 0.00039 0.01456 D13 -0.01569 -0.00000 -0.00004 -0.00009 -0.00013 -0.01583 D14 -3.13380 -0.00000 0.00001 -0.00002 -0.00000 -3.13380 D15 3.13470 0.00000 -0.00001 0.00010 0.00009 3.13479 D16 0.01660 0.00000 0.00004 0.00018 0.00022 0.01682 D17 3.10535 0.00001 0.00041 0.00045 0.00086 3.10621 D18 -0.04220 0.00002 0.00082 0.00048 0.00131 -0.04089 D19 -0.01169 -0.00000 -0.00010 -0.00007 -0.00017 -0.01186 D20 3.12395 0.00000 0.00032 -0.00004 0.00028 3.12423 D21 -3.12200 0.00000 0.00005 -0.00006 -0.00001 -3.12201 D22 0.02546 -0.00000 -0.00036 -0.00009 -0.00045 0.02501 D23 -0.00354 -0.00000 -0.00000 -0.00013 -0.00014 -0.00368 D24 -3.13926 -0.00001 -0.00041 -0.00017 -0.00058 -3.13984 D25 2.38282 -0.00003 -0.00137 -0.00245 -0.00382 2.37900 D26 -0.29511 -0.00007 -0.00529 -0.00073 -0.00602 -0.30113 D27 -0.76469 -0.00003 -0.00096 -0.00242 -0.00338 -0.76807 D28 2.84056 -0.00006 -0.00488 -0.00070 -0.00558 2.83499 D29 -3.13790 -0.00006 -0.00236 -0.00104 -0.00339 -3.14129 D30 0.01541 -0.00003 -0.00028 -0.00025 -0.00052 0.01489 D31 0.10977 -0.00007 -0.00177 -0.00110 -0.00287 0.10691 D32 -3.02010 -0.00003 0.00031 -0.00031 -0.00000 -3.02010 D33 0.02023 0.00002 -0.00016 0.00045 0.00029 0.02052 D34 -3.08778 0.00004 0.00028 0.00095 0.00124 -3.08654 D35 3.06936 -0.00002 -0.00089 0.00035 -0.00053 3.06882 D36 -0.03865 -0.00000 -0.00045 0.00086 0.00041 -0.03824 D37 -3.12379 -0.00014 -0.00561 -0.00509 -0.01071 -3.13449 D38 -0.95601 -0.00005 -0.00557 -0.00951 -0.01508 -0.97109 D39 0.13440 -0.00013 -0.00488 -0.00509 -0.00997 0.12443 D40 2.30217 -0.00004 -0.00484 -0.00951 -0.01435 2.28783 D41 -2.43517 0.00002 -0.00231 0.00676 0.00445 -2.43072 D42 -0.35844 0.00005 -0.00111 0.00680 0.00569 -0.35275 D43 1.73456 0.00002 -0.00283 0.00714 0.00432 1.73888 D44 0.69371 -0.00003 -0.00457 0.00590 0.00133 0.69504 D45 2.77044 0.00001 -0.00337 0.00595 0.00257 2.77301 D46 -1.41974 -0.00002 -0.00509 0.00629 0.00120 -1.41855 D47 -2.20923 0.00002 0.00036 -0.00096 -0.00060 -2.20983 D48 -0.04447 0.00004 0.00059 -0.00004 0.00055 -0.04392 D49 0.94291 0.00006 0.00224 -0.00025 0.00200 0.94491 D50 3.10766 0.00007 0.00247 0.00067 0.00315 3.11081 D51 -2.76158 -0.00001 -0.00312 0.00121 -0.00191 -2.76349 D52 -0.04856 0.00000 0.00052 -0.00047 0.00004 -0.04852 D53 0.34693 -0.00003 -0.00353 0.00072 -0.00281 0.34412 D54 3.05995 -0.00002 0.00010 -0.00096 -0.00086 3.05909 D55 1.05423 -0.00004 0.00461 0.00035 0.00496 1.05920 D56 -1.05269 0.00004 0.00422 -0.00020 0.00402 -1.04867 D57 -1.05676 -0.00004 0.00451 0.00041 0.00492 -1.05184 D58 3.11951 0.00004 0.00411 -0.00014 0.00397 3.12348 D59 -3.11488 -0.00003 0.00456 0.00037 0.00493 -3.10995 D60 1.06138 0.00005 0.00417 -0.00019 0.00398 1.06536 D61 2.80056 0.00001 0.00272 -0.00117 0.00154 2.80210 D62 -1.27542 0.00002 0.00365 -0.00046 0.00319 -1.27223 D63 0.05777 -0.00002 -0.00067 0.00034 -0.00033 0.05744 D64 2.26498 -0.00002 0.00026 0.00105 0.00131 2.26629 Item Value Threshold Converged? Maximum Force 0.000518 0.000450 NO RMS Force 0.000096 0.000300 YES Maximum Displacement 0.023016 0.001800 NO RMS Displacement 0.004389 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.490457 0.000000 3 H 2.489414 4.300551 0.000000 4 H 4.307598 2.480347 4.959176 0.000000 5 H 4.309496 4.964608 2.479297 4.295202 0.000000 6 H 8.504155 6.748362 8.461185 4.303274 6.675921 7 H 9.375624 7.928688 8.907015 5.457255 6.805913 8 H 9.110079 7.661362 8.681921 5.228967 6.628969 9 H 6.807010 5.844357 6.261271 3.908433 4.488372 10 H 7.169619 5.601662 7.173380 3.443748 5.636738 11 H 5.527671 4.226718 5.592612 2.498273 4.414736 12 H 8.560179 8.115525 7.208630 6.123894 4.880616 13 H 9.437332 8.669268 8.272189 6.410477 5.874051 14 C 1.086334 2.157170 2.156687 3.408512 3.411630 15 C 2.158122 1.086888 3.396952 2.160592 3.877792 16 C 2.159465 3.398297 1.086741 3.872556 2.160441 17 C 3.407510 2.146365 3.875281 1.084434 3.405998 18 C 3.410336 3.882534 2.143262 3.407647 1.082209 19 C 3.886442 3.400117 3.395843 2.153266 2.152923 20 C 7.460733 6.634806 6.514862 4.420293 4.250303 21 C 7.385908 6.176722 6.825639 3.768705 4.761650 22 C 6.223100 5.765559 5.086185 3.897445 2.814608 23 C 8.606588 7.112086 8.243637 4.634116 6.233280 24 C 6.352445 5.065106 6.149270 2.968905 4.564519 25 N 5.302980 4.592589 4.574130 2.672536 2.646141 26 N 6.130850 4.873439 5.801778 2.517707 4.029292 27 N 8.628783 7.902273 7.507718 5.723270 5.181824 28 O 6.230153 6.217880 4.718814 4.711623 2.442450 6 7 8 9 10 6 H 0.000000 7 H 1.772282 0.000000 8 H 1.771594 1.771114 0.000000 9 H 3.785262 4.371073 3.133602 0.000000 10 H 2.606840 3.829278 2.583901 1.791767 0.000000 11 H 3.994616 5.101033 4.105987 1.787791 1.772290 12 H 5.054265 3.894258 4.736209 5.237970 5.882062 13 H 4.212126 2.743670 3.542055 4.835073 5.288169 14 C 7.498940 8.317911 8.061283 5.810273 6.208694 15 C 6.420522 7.426681 7.166024 5.187147 5.225372 16 C 7.470064 8.022301 7.790037 5.453445 6.209443 17 C 5.096733 6.044824 5.801973 4.027883 4.029719 18 C 6.380067 6.773222 6.562378 4.360956 5.247266 19 C 5.067214 5.643932 5.426829 3.493521 4.036239 20 C 3.362212 2.732790 3.193244 3.500301 3.931434 21 C 2.146871 2.122913 2.172253 2.762342 2.702631 22 C 4.366404 4.115321 4.321464 3.504942 4.267847 23 C 1.095795 1.094692 1.098813 3.395471 2.735203 24 C 3.162858 4.104972 3.052119 1.099312 1.092265 25 N 4.034912 4.360469 4.180662 2.689051 3.320110 26 N 2.721081 3.395269 3.017768 2.141246 2.092015 27 N 4.100957 2.877259 3.795602 4.720434 5.144986 28 O 5.549140 5.138606 5.466321 4.521075 5.450981 11 12 13 14 15 11 H 0.000000 12 H 6.123601 0.000000 13 H 5.981315 1.665020 0.000000 14 C 4.600132 7.529366 8.363608 0.000000 15 C 3.745457 7.248641 7.883866 1.395219 0.000000 16 C 4.642365 6.687481 7.639044 1.396608 2.409622 17 C 2.723205 6.056786 6.561470 2.422875 1.394599 18 C 3.865936 5.376828 6.269095 2.427034 2.795677 19 C 2.796477 4.983137 5.618889 2.800110 2.418983 20 C 4.246164 1.983821 2.037670 6.382269 5.848832 21 C 3.362943 3.290544 2.855156 6.310973 5.534734 22 C 3.950352 2.498358 3.242236 5.159159 4.852064 23 C 4.050275 4.187497 3.207391 7.554956 6.626180 24 C 1.091666 5.351563 5.018076 5.355677 4.519518 25 N 2.652969 3.832694 4.258601 4.216667 3.719627 26 N 2.102294 4.223291 4.130026 5.070640 4.236708 27 N 5.623160 1.017673 1.014563 7.567789 7.109546 28 O 4.947824 2.493409 3.732782 5.236727 5.228855 16 17 18 19 20 16 C 0.000000 17 C 2.788566 0.000000 18 C 1.393400 2.428970 0.000000 19 C 2.414713 1.401922 1.402836 0.000000 20 C 5.770848 4.524871 4.429951 3.625182 0.000000 21 C 5.945076 4.142276 4.684432 3.573492 1.356204 22 C 4.403871 3.665442 3.051535 2.507180 1.462755 23 C 7.322798 5.244513 6.109878 4.915951 2.572898 24 C 5.219290 3.299932 4.209310 3.078408 3.435379 25 N 3.705642 2.449323 2.433311 1.416644 2.274344 26 N 4.847042 2.852088 3.706382 2.447040 2.279385 27 N 6.863465 5.823443 5.526480 4.885783 1.397549 28 O 4.258424 4.261637 2.993148 2.990279 2.421021 21 22 23 24 25 21 C 0.000000 22 C 2.286903 0.000000 23 C 1.493489 3.754917 0.000000 24 C 2.447775 3.453568 3.054076 0.000000 25 N 2.255474 1.402972 3.680769 2.393687 0.000000 26 N 1.416467 2.316016 2.525606 1.474026 1.417116 27 N 2.505474 2.482158 3.216373 4.758738 3.600958 28 O 3.476099 1.227705 4.907603 4.571115 2.354246 26 27 28 26 N 0.000000 27 N 3.650227 0.000000 28 O 3.502342 2.936714 0.000000 Framework group C1[X(C11H13N3O)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -5.134416 -0.144645 -0.407942 2 1 0 -3.686228 -1.953950 -1.319835 3 1 0 -4.089118 1.780120 0.775194 4 1 0 -1.222610 -1.825291 -1.062623 5 1 0 -1.629068 1.883293 1.065747 6 1 0 3.033776 -2.448592 -0.949338 7 1 0 4.182069 -1.103038 -0.840289 8 1 0 3.725844 -1.998432 0.618126 9 1 0 1.014410 -1.583423 2.133169 10 1 0 1.334467 -2.910623 0.972767 11 1 0 -0.323227 -2.331339 1.212545 12 1 0 2.982974 2.572620 -0.374499 13 1 0 4.149037 1.478227 0.089068 14 6 0 -4.056172 -0.098257 -0.284011 15 6 0 -3.244438 -1.113713 -0.790542 16 6 0 -3.468209 0.980443 0.380233 17 6 0 -1.859238 -1.056071 -0.639536 18 6 0 -2.087581 1.045439 0.556882 19 6 0 -1.277720 0.022201 0.042044 20 6 0 2.270838 0.732186 -0.171491 21 6 0 2.231559 -0.623325 -0.153158 22 6 0 0.916066 1.235926 0.053212 23 6 0 3.348120 -1.598722 -0.333161 24 6 0 0.724142 -2.026489 1.169880 25 7 0 0.125441 0.089739 0.224959 26 7 0 0.906963 -1.080071 0.054701 27 7 0 3.312907 1.614580 -0.469173 28 8 0 0.532588 2.402204 0.054047 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2236886 0.4174743 0.3339556 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 980.0786835441 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -666.451457472 A.U. after 10 cycles Convg = 0.6711D-08 -V/T = 2.0095 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000428410 RMS 0.000068915 Step number 25 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.43D+00 RLast= 3.24D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00223 0.00441 0.00694 0.01493 0.01834 Eigenvalues --- 0.01881 0.01919 0.01963 0.01968 0.02008 Eigenvalues --- 0.02013 0.02021 0.02034 0.02133 0.02425 Eigenvalues --- 0.02716 0.03092 0.03146 0.03186 0.03818 Eigenvalues --- 0.04662 0.07372 0.07695 0.07973 0.08112 Eigenvalues --- 0.15738 0.15915 0.15989 0.15997 0.15999 Eigenvalues --- 0.16000 0.16004 0.16015 0.16125 0.16272 Eigenvalues --- 0.16382 0.16729 0.17160 0.19811 0.21773 Eigenvalues --- 0.22001 0.22114 0.22288 0.23534 0.24003 Eigenvalues --- 0.24658 0.25017 0.26311 0.28588 0.34507 Eigenvalues --- 0.34537 0.34661 0.34686 0.34978 0.35341 Eigenvalues --- 0.37540 0.39783 0.40155 0.42640 0.43237 Eigenvalues --- 0.43846 0.43871 0.43905 0.44036 0.44149 Eigenvalues --- 0.44440 0.44847 0.45161 0.49712 0.51184 Eigenvalues --- 0.53891 0.58363 0.61150 0.62416 0.64187 Eigenvalues --- 0.65507 0.85290 0.967391000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 0.426 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.89279 -1.09639 0.04083 0.22274 -0.03263 DIIS coeff's: -0.02734 Cosine: 0.938 > 0.500 Length: 1.427 GDIIS step was calculated using 6 of the last 25 vectors. Iteration 1 RMS(Cart)= 0.00257713 RMS(Int)= 0.00001202 Iteration 2 RMS(Cart)= 0.00001204 RMS(Int)= 0.00000254 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000254 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05287 0.00000 -0.00006 0.00004 -0.00002 2.05285 R2 2.05392 -0.00000 -0.00007 0.00004 -0.00003 2.05390 R3 2.05364 -0.00000 -0.00008 0.00004 -0.00004 2.05361 R4 2.04928 -0.00000 -0.00003 0.00002 -0.00000 2.04928 R5 2.04508 0.00001 -0.00000 0.00004 0.00003 2.04511 R6 2.07075 0.00000 -0.00003 0.00003 -0.00000 2.07075 R7 2.06867 0.00001 -0.00002 -0.00001 -0.00003 2.06864 R8 2.07645 0.00005 0.00015 -0.00005 0.00010 2.07656 R9 2.07740 -0.00000 -0.00010 0.00004 -0.00006 2.07734 R10 2.06408 0.00003 0.00010 -0.00003 0.00007 2.06416 R11 2.06295 -0.00000 -0.00003 0.00002 -0.00001 2.06294 R12 1.92312 -0.00020 0.00005 -0.00013 -0.00008 1.92304 R13 1.91725 -0.00021 0.00018 -0.00017 0.00001 1.91726 R14 2.63658 0.00000 0.00006 -0.00002 0.00004 2.63662 R15 2.63921 -0.00001 -0.00002 0.00000 -0.00002 2.63919 R16 2.63541 -0.00000 -0.00004 0.00002 -0.00003 2.63538 R17 2.63314 0.00001 0.00004 -0.00000 0.00003 2.63318 R18 2.64925 0.00001 -0.00000 0.00003 0.00003 2.64928 R19 2.65098 -0.00001 -0.00004 -0.00003 -0.00007 2.65091 R20 2.67707 -0.00003 -0.00024 0.00009 -0.00015 2.67692 R21 2.56285 0.00001 0.00007 -0.00000 0.00007 2.56292 R22 2.76421 -0.00013 -0.00060 -0.00004 -0.00064 2.76357 R23 2.64098 -0.00017 0.00118 -0.00021 0.00098 2.64196 R24 2.82229 -0.00005 -0.00033 0.00011 -0.00021 2.82207 R25 2.67673 -0.00026 -0.00070 -0.00011 -0.00080 2.67593 R26 2.65123 -0.00037 -0.00080 -0.00010 -0.00090 2.65034 R27 2.32003 0.00014 0.00022 0.00004 0.00026 2.32029 R28 2.78551 -0.00002 0.00004 -0.00008 -0.00004 2.78547 R29 2.67796 0.00043 0.00093 0.00018 0.00111 2.67907 A1 2.10014 -0.00001 -0.00006 -0.00001 -0.00008 2.10006 A2 2.10029 0.00000 0.00003 -0.00001 0.00002 2.10032 A3 2.08275 0.00000 0.00003 0.00002 0.00005 2.08280 A4 2.09782 -0.00000 -0.00001 -0.00002 -0.00003 2.09779 A5 2.08107 0.00000 -0.00000 0.00004 0.00004 2.08111 A6 2.10422 0.00000 0.00001 -0.00002 -0.00001 2.10421 A7 2.09517 0.00000 0.00009 -0.00002 0.00006 2.09523 A8 2.07798 0.00000 0.00002 0.00001 0.00003 2.07801 A9 2.11001 -0.00000 -0.00011 0.00001 -0.00010 2.10991 A10 2.10777 0.00001 0.00008 0.00001 0.00009 2.10786 A11 2.08488 -0.00000 -0.00006 -0.00000 -0.00006 2.08482 A12 2.09029 -0.00000 -0.00000 -0.00001 -0.00002 2.09027 A13 2.11241 0.00001 -0.00011 0.00008 -0.00003 2.11238 A14 2.08597 -0.00001 0.00001 -0.00005 -0.00005 2.08592 A15 2.08456 0.00000 0.00010 -0.00002 0.00008 2.08464 A16 2.09437 0.00000 -0.00004 0.00003 -0.00001 2.09435 A17 2.10632 0.00002 0.00016 0.00001 0.00018 2.10650 A18 2.08248 -0.00002 -0.00012 -0.00004 -0.00016 2.08232 A19 1.89157 0.00005 0.00012 0.00001 0.00012 1.89169 A20 2.28569 -0.00014 -0.00183 -0.00008 -0.00191 2.28379 A21 2.10120 0.00009 0.00166 0.00012 0.00178 2.10298 A22 2.25168 0.00006 -0.00030 -0.00000 -0.00031 2.25138 A23 1.92982 -0.00001 0.00010 -0.00006 0.00004 1.92986 A24 2.10159 -0.00005 0.00019 0.00006 0.00024 2.10184 A25 1.83319 0.00006 0.00006 0.00012 0.00018 1.83337 A26 2.23515 -0.00001 0.00019 0.00005 0.00024 2.23539 A27 2.21428 -0.00006 -0.00027 -0.00017 -0.00044 2.21385 A28 1.88517 0.00005 0.00068 -0.00010 0.00059 1.88576 A29 1.87895 0.00000 -0.00018 0.00003 -0.00015 1.87880 A30 1.93889 -0.00011 -0.00042 -0.00022 -0.00065 1.93824 A31 1.87958 0.00001 -0.00001 0.00012 0.00012 1.87970 A32 1.90673 -0.00004 -0.00047 -0.00000 -0.00046 1.90627 A33 1.97168 0.00010 0.00043 0.00016 0.00059 1.97227 A34 1.91435 0.00001 0.00009 -0.00006 0.00003 1.91438 A35 1.90883 0.00000 0.00023 -0.00002 0.00021 1.90904 A36 1.95133 0.00001 -0.00007 0.00012 0.00006 1.95138 A37 1.89348 0.00001 0.00005 0.00002 0.00007 1.89355 A38 1.89008 -0.00005 -0.00017 -0.00021 -0.00037 1.88971 A39 1.90483 0.00002 -0.00014 0.00014 0.00000 1.90484 A40 2.19114 0.00006 0.00003 0.00031 0.00035 2.19149 A41 2.08446 -0.00001 -0.00053 0.00031 -0.00021 2.08425 A42 1.92720 -0.00005 0.00004 -0.00017 -0.00012 1.92708 A43 2.01977 -0.00005 0.00020 0.00002 0.00022 2.01999 A44 1.84125 -0.00006 -0.00033 0.00011 -0.00022 1.84103 A45 1.95058 0.00007 0.00022 -0.00015 0.00007 1.95065 A46 1.92039 0.00003 -0.00107 -0.00002 -0.00111 1.91929 A47 1.91010 -0.00003 -0.00083 -0.00011 -0.00094 1.90916 A48 1.99593 0.00000 -0.00159 0.00020 -0.00140 1.99454 D1 0.00879 -0.00000 -0.00007 0.00000 -0.00007 0.00873 D2 3.13648 -0.00000 -0.00010 -0.00001 -0.00011 3.13637 D3 -3.12932 0.00000 -0.00016 0.00017 0.00001 -3.12931 D4 -0.00163 0.00000 -0.00018 0.00015 -0.00004 -0.00167 D5 -0.00162 0.00000 0.00009 -0.00001 0.00009 -0.00153 D6 3.13086 0.00000 -0.00007 0.00018 0.00011 3.13097 D7 3.13650 -0.00000 0.00018 -0.00017 0.00001 3.13651 D8 -0.01421 -0.00000 0.00001 0.00002 0.00003 -0.01418 D9 0.02463 -0.00000 -0.00050 0.00013 -0.00037 0.02426 D10 -3.14081 -0.00000 0.00018 -0.00019 -0.00001 -3.14082 D11 -3.10319 -0.00000 -0.00047 0.00014 -0.00033 -3.10352 D12 0.01456 -0.00000 0.00021 -0.00017 0.00004 0.01459 D13 -0.01583 -0.00000 -0.00012 0.00003 -0.00009 -0.01592 D14 -3.13380 -0.00000 -0.00003 0.00002 -0.00001 -3.13381 D15 3.13479 -0.00000 0.00004 -0.00016 -0.00012 3.13468 D16 0.01682 -0.00000 0.00013 -0.00016 -0.00003 0.01679 D17 3.10621 -0.00000 0.00061 -0.00029 0.00033 3.10653 D18 -0.04089 0.00000 0.00078 -0.00010 0.00068 -0.04021 D19 -0.01186 -0.00000 -0.00006 0.00002 -0.00003 -0.01189 D20 3.12423 0.00000 0.00011 0.00021 0.00032 3.12455 D21 -3.12201 0.00000 -0.00002 0.00013 0.00011 -3.12190 D22 0.02501 -0.00000 -0.00018 -0.00005 -0.00023 0.02478 D23 -0.00368 0.00000 -0.00011 0.00014 0.00003 -0.00365 D24 -3.13984 -0.00000 -0.00027 -0.00005 -0.00032 -3.14016 D25 2.37900 -0.00001 -0.00312 0.00075 -0.00237 2.37663 D26 -0.30113 -0.00001 -0.00192 -0.00044 -0.00236 -0.30349 D27 -0.76807 -0.00001 -0.00296 0.00094 -0.00202 -0.77008 D28 2.83499 -0.00001 -0.00176 -0.00025 -0.00201 2.83298 D29 -3.14129 -0.00003 -0.00228 -0.00043 -0.00271 3.13919 D30 0.01489 -0.00001 -0.00071 -0.00000 -0.00071 0.01417 D31 0.10691 -0.00004 -0.00183 -0.00090 -0.00274 0.10417 D32 -3.02010 -0.00002 -0.00026 -0.00048 -0.00074 -3.02084 D33 0.02052 0.00002 0.00077 -0.00002 0.00075 0.02126 D34 -3.08654 0.00003 0.00112 0.00008 0.00120 -3.08535 D35 3.06882 0.00001 0.00014 0.00038 0.00052 3.06934 D36 -0.03824 0.00002 0.00050 0.00048 0.00097 -0.03727 D37 -3.13449 -0.00007 -0.00553 -0.00235 -0.00789 3.14081 D38 -0.97109 -0.00005 -0.00878 -0.00232 -0.01109 -0.98219 D39 0.12443 -0.00008 -0.00493 -0.00286 -0.00780 0.11663 D40 2.28783 -0.00006 -0.00818 -0.00283 -0.01101 2.27682 D41 -2.43072 0.00002 0.00477 -0.00076 0.00400 -2.42672 D42 -0.35275 -0.00002 0.00506 -0.00102 0.00404 -0.34871 D43 1.73888 0.00003 0.00501 -0.00076 0.00425 1.74313 D44 0.69504 0.00000 0.00306 -0.00123 0.00183 0.69687 D45 2.77301 -0.00003 0.00335 -0.00148 0.00187 2.77487 D46 -1.41855 0.00001 0.00330 -0.00122 0.00208 -1.41647 D47 -2.20983 -0.00001 0.00023 0.00012 0.00035 -2.20948 D48 -0.04392 0.00001 0.00039 0.00003 0.00042 -0.04350 D49 0.94491 0.00000 0.00165 0.00050 0.00215 0.94706 D50 3.11081 0.00003 0.00182 0.00041 0.00223 3.11304 D51 -2.76349 -0.00001 0.00071 -0.00115 -0.00044 -2.76392 D52 -0.04852 -0.00001 -0.00053 0.00005 -0.00048 -0.04900 D53 0.34412 -0.00002 0.00038 -0.00124 -0.00087 0.34326 D54 3.05909 -0.00001 -0.00086 -0.00004 -0.00091 3.05818 D55 1.05920 -0.00005 -0.00114 0.00005 -0.00109 1.05811 D56 -1.04867 -0.00000 -0.00103 0.00000 -0.00102 -1.04969 D57 -1.05184 -0.00003 -0.00110 0.00018 -0.00092 -1.05276 D58 3.12348 0.00002 -0.00099 0.00013 -0.00085 3.12263 D59 -3.10995 -0.00003 -0.00099 0.00020 -0.00079 -3.11075 D60 1.06536 0.00002 -0.00088 0.00015 -0.00073 1.06463 D61 2.80210 0.00002 -0.00088 0.00108 0.00019 2.80229 D62 -1.27223 -0.00003 -0.00072 0.00109 0.00036 -1.27187 D63 0.05744 -0.00000 0.00012 -0.00005 0.00007 0.05751 D64 2.26629 -0.00005 0.00028 -0.00004 0.00025 2.26654 Item Value Threshold Converged? Maximum Force 0.000428 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.013167 0.001800 NO RMS Displacement 0.002577 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.490367 0.000000 3 H 2.489470 4.300559 0.000000 4 H 4.307600 2.480438 4.959225 0.000000 5 H 4.309491 4.964570 2.479314 4.295140 0.000000 6 H 8.502940 6.747099 8.460271 4.301934 6.675186 7 H 9.375020 7.928296 8.906312 5.456762 6.805033 8 H 9.109710 7.660404 8.682418 5.227949 6.630008 9 H 6.807971 5.846757 6.260748 3.911122 4.487099 10 H 7.169293 5.602648 7.172183 3.445397 5.635364 11 H 5.527605 4.228950 5.590804 2.501649 4.412374 12 H 8.559999 8.113251 7.211036 6.121093 4.884397 13 H 9.435124 8.668417 8.268772 6.410097 5.870036 14 C 1.086323 2.157161 2.156700 3.408552 3.411591 15 C 2.158085 1.086875 3.396996 2.160631 3.877768 16 C 2.159462 3.398306 1.086722 3.872624 2.160452 17 C 3.407469 2.146366 3.875324 1.084433 3.405977 18 C 3.410298 3.882479 2.143281 3.407598 1.082228 19 C 3.886407 3.400115 3.395857 2.153240 2.152877 20 C 7.460289 6.633990 6.514936 4.419257 4.250575 21 C 7.385615 6.176395 6.825513 3.768264 4.761539 22 C 6.222767 5.764634 5.086655 3.896245 2.815649 23 C 8.606093 7.111478 8.243441 4.633415 6.233213 24 C 6.352605 5.066729 6.148258 2.971272 4.563041 25 N 5.302866 4.592644 4.573943 2.672628 2.645831 26 N 6.131079 4.873975 5.801818 2.518383 4.029142 27 N 8.630045 7.902289 7.510171 5.722593 5.184533 28 O 6.229215 6.216008 4.719387 4.709672 2.444476 6 7 8 9 10 6 H 0.000000 7 H 1.772648 0.000000 8 H 1.771541 1.771224 0.000000 9 H 3.788142 4.370814 3.134597 0.000000 10 H 2.610884 3.830658 2.583176 1.791794 0.000000 11 H 3.997210 5.101666 4.105806 1.787893 1.772364 12 H 5.049898 3.889610 4.738497 5.240326 5.882772 13 H 4.214954 2.747069 3.545728 4.830690 5.287681 14 C 7.497795 8.317306 8.061038 5.811197 6.208400 15 C 6.419291 7.426155 7.165405 5.188983 5.225828 16 C 7.469126 8.021653 7.790367 5.453465 6.208614 17 C 5.095556 6.044264 5.801503 4.029939 4.030487 18 C 6.379185 6.772452 6.562957 4.360601 5.246308 19 C 5.066271 5.643218 5.427085 3.494285 4.036083 20 C 3.360790 2.731357 3.194857 3.499840 3.931455 21 C 2.146309 2.122466 2.172607 2.761854 2.702637 22 C 4.364773 4.113738 4.323077 3.505418 4.267957 23 C 1.095794 1.094678 1.098867 3.396436 2.736598 24 C 3.165647 4.105498 3.052166 1.099281 1.092304 25 N 4.034443 4.359760 4.181682 2.689944 3.320525 26 N 2.720874 3.394877 3.017194 2.141243 2.091755 27 N 4.097456 2.872920 3.795624 4.719662 5.144355 28 O 5.547196 5.136887 5.468633 4.522152 5.451327 11 12 13 14 15 11 H 0.000000 12 H 6.124255 0.000000 13 H 5.978854 1.664346 0.000000 14 C 4.600028 7.529263 8.361401 0.000000 15 C 3.746768 7.247224 7.882461 1.395240 0.000000 16 C 4.641117 6.688977 7.636112 1.396598 2.409668 17 C 2.725006 6.055211 6.560239 2.422875 1.394585 18 C 3.864309 5.378847 6.265921 2.426974 2.795635 19 C 2.796216 4.983348 5.616647 2.800086 2.418974 20 C 4.245611 1.983604 2.037249 6.381842 5.848145 21 C 3.362652 3.289897 2.856026 6.310703 5.534408 22 C 3.949960 2.499326 3.239654 5.158838 4.851340 23 C 4.051154 4.185620 3.210352 7.554515 6.625631 24 C 1.091663 5.352603 5.015947 5.355835 4.520572 25 N 2.653061 3.832981 4.256205 4.216563 3.719624 26 N 2.102274 4.223033 4.129248 5.070892 4.237134 27 N 5.622777 1.017630 1.014569 7.569021 7.109992 28 O 4.947511 2.495367 3.729857 5.235825 5.227340 16 17 18 19 20 16 C 0.000000 17 C 2.788629 0.000000 18 C 1.393418 2.428945 0.000000 19 C 2.414753 1.401937 1.402800 0.000000 20 C 5.770772 4.524117 4.429930 3.624775 0.000000 21 C 5.944938 4.141950 4.684267 3.573256 1.356241 22 C 4.404094 3.664607 3.051964 2.506913 1.462417 23 C 7.322569 5.244006 6.109683 4.915663 2.572639 24 C 5.218709 3.301343 4.208450 3.078547 3.435100 25 N 3.705517 2.449388 2.433095 1.416564 2.273854 26 N 4.847195 2.852634 3.706409 2.447324 2.279093 27 N 6.865464 5.823607 5.528527 4.886804 1.398066 28 O 4.258471 4.260096 2.993684 2.989669 2.420977 21 22 23 24 25 21 C 0.000000 22 C 2.286753 0.000000 23 C 1.493376 3.754554 0.000000 24 C 2.447572 3.453636 3.055083 0.000000 25 N 2.255416 1.402498 3.680848 2.394212 0.000000 26 N 1.416041 2.316011 2.525316 1.474006 1.417703 27 N 2.504888 2.483571 3.214137 4.758270 3.601563 28 O 3.476131 1.227844 4.907352 4.571437 2.353682 26 27 28 26 N 0.000000 27 N 3.650062 0.000000 28 O 3.502415 2.939020 0.000000 Framework group C1[X(C11H13N3O)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -5.134272 -0.144942 -0.408395 2 1 0 -3.685625 -1.952509 -1.322753 3 1 0 -4.089591 1.778354 0.777791 4 1 0 -1.221988 -1.823771 -1.064889 5 1 0 -1.629555 1.881708 1.068547 6 1 0 3.033265 -2.445883 -0.953378 7 1 0 4.181943 -1.100568 -0.839593 8 1 0 3.725328 -2.001213 0.615595 9 1 0 1.015209 -1.582939 2.134146 10 1 0 1.334138 -2.910460 0.973758 11 1 0 -0.323261 -2.330352 1.214127 12 1 0 2.983291 2.571312 -0.381776 13 1 0 4.145842 1.481252 0.098111 14 6 0 -4.056072 -0.098452 -0.284204 15 6 0 -3.244051 -1.112983 -0.792182 16 6 0 -3.468484 0.979420 0.381691 17 6 0 -1.858887 -1.055213 -0.641009 18 6 0 -2.087858 1.044441 0.558490 19 6 0 -1.277698 0.022206 0.042229 20 6 0 2.270455 0.732275 -0.170853 21 6 0 2.231386 -0.623277 -0.152292 22 6 0 0.915812 1.235883 0.052724 23 6 0 3.347923 -1.598127 -0.334455 24 6 0 0.724245 -2.026034 1.171116 25 7 0 0.125361 0.090252 0.225114 26 7 0 0.907277 -1.080110 0.055580 27 7 0 3.314607 1.613042 -0.468484 28 8 0 0.531742 2.402112 0.051963 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2239321 0.4174019 0.3339991 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 980.0792260439 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) SCF Done: E(RB+HF-LYP) = -666.451460552 A.U. after 9 cycles Convg = 0.5600D-08 -V/T = 2.0095 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000302474 RMS 0.000036807 Step number 26 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.21D+00 RLast= 2.24D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00218 0.00398 0.00598 0.01328 0.01852 Eigenvalues --- 0.01886 0.01919 0.01945 0.01968 0.02008 Eigenvalues --- 0.02012 0.02021 0.02033 0.02122 0.02470 Eigenvalues --- 0.02650 0.03069 0.03156 0.03198 0.03830 Eigenvalues --- 0.04573 0.07359 0.07704 0.07915 0.08114 Eigenvalues --- 0.15735 0.15962 0.15989 0.15997 0.15999 Eigenvalues --- 0.16000 0.16003 0.16012 0.16116 0.16302 Eigenvalues --- 0.16384 0.16726 0.17066 0.19340 0.21928 Eigenvalues --- 0.22008 0.22154 0.23185 0.23579 0.24114 Eigenvalues --- 0.24919 0.25229 0.25903 0.28598 0.34519 Eigenvalues --- 0.34554 0.34663 0.34681 0.34969 0.35257 Eigenvalues --- 0.37541 0.39779 0.40157 0.42528 0.43198 Eigenvalues --- 0.43846 0.43872 0.43914 0.44036 0.44149 Eigenvalues --- 0.44437 0.44844 0.45440 0.47974 0.51557 Eigenvalues --- 0.54156 0.58144 0.60590 0.61402 0.63115 Eigenvalues --- 0.65186 0.80372 0.970521000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 0.428 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.79584 -1.19127 0.45751 -0.00155 -0.07186 DIIS coeff's: 0.01134 Cosine: 0.977 > 0.500 Length: 1.255 GDIIS step was calculated using 6 of the last 26 vectors. Iteration 1 RMS(Cart)= 0.00133448 RMS(Int)= 0.00000396 Iteration 2 RMS(Cart)= 0.00000402 RMS(Int)= 0.00000054 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05285 0.00001 0.00002 -0.00000 0.00002 2.05287 R2 2.05390 0.00001 0.00002 -0.00001 0.00002 2.05391 R3 2.05361 0.00001 0.00002 -0.00000 0.00002 2.05362 R4 2.04928 0.00000 0.00001 0.00000 0.00001 2.04930 R5 2.04511 0.00000 0.00003 -0.00002 0.00001 2.04513 R6 2.07075 0.00001 0.00004 -0.00001 0.00003 2.07078 R7 2.06864 0.00000 -0.00002 0.00002 -0.00001 2.06863 R8 2.07656 0.00001 0.00002 -0.00003 -0.00001 2.07655 R9 2.07734 0.00001 0.00001 -0.00001 0.00000 2.07734 R10 2.06416 0.00002 0.00002 0.00003 0.00005 2.06421 R11 2.06294 -0.00000 0.00000 -0.00002 -0.00002 2.06293 R12 1.92304 -0.00011 -0.00013 -0.00001 -0.00013 1.92291 R13 1.91726 -0.00014 -0.00014 -0.00004 -0.00018 1.91708 R14 2.63662 -0.00000 -0.00000 0.00001 0.00001 2.63663 R15 2.63919 0.00000 -0.00001 0.00000 -0.00000 2.63918 R16 2.63538 0.00000 0.00001 -0.00002 -0.00001 2.63537 R17 2.63318 -0.00000 0.00000 -0.00001 -0.00000 2.63317 R18 2.64928 -0.00001 0.00001 -0.00004 -0.00002 2.64925 R19 2.65091 0.00000 -0.00003 0.00002 -0.00001 2.65090 R20 2.67692 0.00001 0.00006 -0.00009 -0.00003 2.67689 R21 2.56292 0.00000 0.00003 -0.00001 0.00002 2.56295 R22 2.76357 0.00002 -0.00024 0.00006 -0.00018 2.76339 R23 2.64196 -0.00030 0.00013 -0.00020 -0.00007 2.64190 R24 2.82207 -0.00000 -0.00002 -0.00002 -0.00004 2.82203 R25 2.67593 -0.00005 -0.00037 0.00003 -0.00033 2.67559 R26 2.65034 -0.00005 -0.00031 -0.00001 -0.00032 2.65002 R27 2.32029 0.00003 0.00011 0.00001 0.00012 2.32041 R28 2.78547 -0.00001 -0.00008 0.00005 -0.00003 2.78543 R29 2.67907 0.00016 0.00047 0.00013 0.00060 2.67968 A1 2.10006 -0.00000 -0.00003 0.00001 -0.00002 2.10004 A2 2.10032 -0.00000 0.00000 -0.00002 -0.00001 2.10031 A3 2.08280 0.00000 0.00002 0.00001 0.00003 2.08283 A4 2.09779 -0.00000 -0.00002 0.00001 -0.00001 2.09778 A5 2.08111 0.00000 0.00003 -0.00001 0.00002 2.08112 A6 2.10421 -0.00000 -0.00001 -0.00000 -0.00001 2.10420 A7 2.09523 -0.00000 0.00001 -0.00001 -0.00001 2.09522 A8 2.07801 0.00000 0.00002 0.00000 0.00002 2.07803 A9 2.10991 0.00000 -0.00002 0.00001 -0.00002 2.10990 A10 2.10786 0.00000 0.00002 0.00002 0.00004 2.10790 A11 2.08482 0.00000 -0.00000 0.00001 0.00001 2.08482 A12 2.09027 -0.00001 -0.00002 -0.00002 -0.00004 2.09023 A13 2.11238 0.00001 0.00005 0.00002 0.00007 2.11245 A14 2.08592 -0.00000 -0.00006 0.00002 -0.00003 2.08589 A15 2.08464 -0.00001 0.00001 -0.00005 -0.00004 2.08460 A16 2.09435 0.00001 0.00002 0.00005 0.00007 2.09443 A17 2.10650 -0.00002 0.00008 -0.00014 -0.00006 2.10644 A18 2.08232 0.00000 -0.00010 0.00009 -0.00001 2.08231 A19 1.89169 0.00001 0.00001 -0.00001 -0.00000 1.89169 A20 2.28379 0.00003 -0.00055 0.00007 -0.00048 2.28330 A21 2.10298 -0.00004 0.00056 -0.00003 0.00053 2.10351 A22 2.25138 0.00004 0.00001 -0.00007 -0.00006 2.25132 A23 1.92986 0.00002 0.00000 0.00016 0.00017 1.93002 A24 2.10184 -0.00006 -0.00002 -0.00009 -0.00011 2.10172 A25 1.83337 0.00001 0.00015 -0.00010 0.00005 1.83341 A26 2.23539 -0.00002 0.00008 -0.00013 -0.00005 2.23534 A27 2.21385 0.00001 -0.00023 0.00021 -0.00002 2.21383 A28 1.88576 0.00001 0.00013 0.00006 0.00018 1.88595 A29 1.87880 0.00001 -0.00004 0.00008 0.00004 1.87884 A30 1.93824 -0.00005 -0.00048 0.00008 -0.00040 1.93783 A31 1.87970 0.00002 0.00019 0.00002 0.00021 1.87991 A32 1.90627 -0.00002 -0.00013 -0.00016 -0.00030 1.90597 A33 1.97227 0.00003 0.00035 -0.00006 0.00029 1.97256 A34 1.91438 -0.00001 -0.00004 -0.00002 -0.00006 1.91432 A35 1.90904 -0.00001 0.00003 -0.00003 -0.00000 1.90903 A36 1.95138 0.00001 0.00011 -0.00011 0.00000 1.95139 A37 1.89355 -0.00000 0.00003 -0.00004 -0.00001 1.89353 A38 1.88971 -0.00001 -0.00023 0.00022 -0.00001 1.88970 A39 1.90484 0.00001 0.00009 -0.00001 0.00008 1.90492 A40 2.19149 0.00004 0.00018 0.00020 0.00038 2.19187 A41 2.08425 -0.00002 0.00002 -0.00011 -0.00010 2.08414 A42 1.92708 -0.00002 -0.00018 0.00020 0.00002 1.92709 A43 2.01999 -0.00003 0.00005 -0.00010 -0.00006 2.01994 A44 1.84103 -0.00002 0.00001 -0.00023 -0.00022 1.84081 A45 1.95065 0.00004 0.00002 0.00011 0.00012 1.95078 A46 1.91929 0.00000 -0.00055 0.00012 -0.00042 1.91886 A47 1.90916 -0.00001 -0.00054 0.00024 -0.00030 1.90886 A48 1.99454 0.00004 -0.00045 0.00024 -0.00021 1.99432 D1 0.00873 0.00000 -0.00001 0.00002 0.00001 0.00873 D2 3.13637 0.00000 -0.00003 0.00001 -0.00002 3.13634 D3 -3.12931 -0.00000 0.00009 -0.00011 -0.00003 -3.12934 D4 -0.00167 -0.00000 0.00007 -0.00013 -0.00006 -0.00172 D5 -0.00153 -0.00000 0.00002 0.00000 0.00002 -0.00151 D6 3.13097 -0.00000 0.00012 -0.00019 -0.00007 3.13090 D7 3.13651 0.00000 -0.00008 0.00013 0.00005 3.13656 D8 -0.01418 -0.00000 0.00002 -0.00006 -0.00004 -0.01422 D9 0.02426 0.00000 -0.00003 -0.00001 -0.00003 0.02422 D10 -3.14082 0.00000 -0.00010 0.00023 0.00012 -3.14069 D11 -3.10352 0.00000 -0.00001 0.00001 -0.00000 -3.10352 D12 0.01459 0.00000 -0.00008 0.00024 0.00015 0.01475 D13 -0.01592 -0.00000 -0.00001 -0.00006 -0.00007 -0.01599 D14 -3.13381 -0.00000 0.00001 -0.00006 -0.00005 -3.13386 D15 3.13468 0.00000 -0.00011 0.00013 0.00002 3.13470 D16 0.01679 0.00000 -0.00009 0.00013 0.00004 0.01683 D17 3.10653 -0.00000 -0.00007 0.00006 -0.00000 3.10653 D18 -0.04021 -0.00000 0.00011 -0.00011 -0.00000 -0.04021 D19 -0.01189 -0.00000 0.00001 -0.00017 -0.00016 -0.01205 D20 3.12455 -0.00000 0.00018 -0.00034 -0.00016 3.12440 D21 -3.12190 0.00000 0.00010 -0.00002 0.00008 -3.12182 D22 0.02478 0.00000 -0.00008 0.00015 0.00008 0.02486 D23 -0.00365 0.00000 0.00008 -0.00001 0.00006 -0.00358 D24 -3.14016 0.00000 -0.00010 0.00016 0.00006 -3.14010 D25 2.37663 0.00002 -0.00051 0.00087 0.00036 2.37699 D26 -0.30349 0.00001 -0.00048 0.00005 -0.00043 -0.30392 D27 -0.77008 0.00001 -0.00034 0.00070 0.00037 -0.76971 D28 2.83298 0.00001 -0.00031 -0.00012 -0.00043 2.83255 D29 3.13919 0.00000 -0.00085 0.00011 -0.00074 3.13845 D30 0.01417 0.00000 -0.00022 0.00008 -0.00014 0.01404 D31 0.10417 -0.00001 -0.00115 -0.00016 -0.00131 0.10286 D32 -3.02084 -0.00001 -0.00052 -0.00020 -0.00071 -3.02155 D33 0.02126 0.00000 0.00029 -0.00019 0.00010 0.02136 D34 -3.08535 0.00001 0.00044 0.00027 0.00071 -3.08463 D35 3.06934 0.00002 0.00047 0.00006 0.00053 3.06987 D36 -0.03727 0.00002 0.00063 0.00052 0.00115 -0.03612 D37 3.14081 -0.00005 -0.00349 -0.00157 -0.00506 3.13575 D38 -0.98219 -0.00003 -0.00496 -0.00104 -0.00600 -0.98819 D39 0.11663 -0.00006 -0.00378 -0.00187 -0.00565 0.11098 D40 2.27682 -0.00004 -0.00525 -0.00135 -0.00660 2.27023 D41 -2.42672 0.00000 0.00186 -0.00114 0.00072 -2.42600 D42 -0.34871 -0.00002 0.00164 -0.00112 0.00051 -0.34820 D43 1.74313 0.00000 0.00201 -0.00125 0.00076 1.74389 D44 0.69687 0.00001 0.00117 -0.00109 0.00007 0.69694 D45 2.77487 -0.00002 0.00095 -0.00108 -0.00013 2.77474 D46 -1.41647 0.00000 0.00132 -0.00121 0.00011 -1.41635 D47 -2.20948 -0.00001 0.00001 0.00018 0.00019 -2.20929 D48 -0.04350 -0.00000 0.00007 0.00007 0.00014 -0.04336 D49 0.94706 -0.00002 0.00058 0.00015 0.00073 0.94779 D50 3.11304 -0.00000 0.00064 0.00004 0.00068 3.11372 D51 -2.76392 -0.00001 -0.00025 -0.00046 -0.00071 -2.76463 D52 -0.04900 -0.00000 -0.00024 0.00023 -0.00001 -0.04901 D53 0.34326 -0.00001 -0.00040 -0.00092 -0.00132 0.34194 D54 3.05818 -0.00001 -0.00039 -0.00023 -0.00062 3.05757 D55 1.05811 -0.00002 -0.00065 -0.00026 -0.00092 1.05719 D56 -1.04969 -0.00000 -0.00071 0.00004 -0.00067 -1.05036 D57 -1.05276 -0.00002 -0.00052 -0.00032 -0.00084 -1.05359 D58 3.12263 0.00000 -0.00058 -0.00001 -0.00059 3.12203 D59 -3.11075 -0.00002 -0.00048 -0.00039 -0.00086 -3.11161 D60 1.06463 0.00000 -0.00054 -0.00008 -0.00062 1.06402 D61 2.80229 0.00002 0.00018 0.00053 0.00071 2.80299 D62 -1.27187 -0.00001 0.00025 0.00030 0.00056 -1.27131 D63 0.05751 0.00000 0.00012 -0.00019 -0.00008 0.05744 D64 2.26654 -0.00002 0.00020 -0.00042 -0.00023 2.26631 Item Value Threshold Converged? Maximum Force 0.000302 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.008716 0.001800 NO RMS Displacement 0.001334 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.490351 0.000000 3 H 2.489462 4.300574 0.000000 4 H 4.307623 2.480497 4.959273 0.000000 5 H 4.309532 4.964606 2.479409 4.295134 0.000000 6 H 8.502276 6.746454 8.459718 4.301241 6.674639 7 H 9.374770 7.928155 8.905999 5.456504 6.804532 8 H 9.109488 7.659974 8.682612 5.227620 6.630420 9 H 6.807807 5.846531 6.260896 3.911152 4.487515 10 H 7.168455 5.601711 7.171796 3.444891 5.635404 11 H 5.526760 4.228345 5.590094 2.501647 4.411961 12 H 8.559750 8.112433 7.211457 6.119942 4.884945 13 H 9.434031 8.668682 8.266333 6.410718 5.866821 14 C 1.086333 2.157166 2.156703 3.408570 3.411614 15 C 2.158083 1.086883 3.397021 2.160658 3.877794 16 C 2.159461 3.398330 1.086731 3.872662 2.160500 17 C 3.407464 2.146379 3.875363 1.084441 3.405992 18 C 3.410291 3.882508 2.143300 3.407631 1.082234 19 C 3.886344 3.400093 3.395849 2.153239 2.152858 20 C 7.460476 6.634219 6.515065 4.419317 4.250433 21 C 7.385571 6.176408 6.825487 3.768225 4.761395 22 C 6.222984 5.764806 5.086905 3.896222 2.815681 23 C 8.605905 7.111286 8.243365 4.633195 6.233108 24 C 6.352073 5.066206 6.148000 2.971080 4.563056 25 N 5.302788 4.592590 4.573934 2.672548 2.645773 26 N 6.131066 4.873914 5.801960 2.518315 4.029312 27 N 8.630908 7.903058 7.510932 5.722940 5.184807 28 O 6.229516 6.216126 4.719858 4.709522 2.444808 6 7 8 9 10 6 H 0.000000 7 H 1.772775 0.000000 8 H 1.771573 1.771352 0.000000 9 H 3.787926 4.370178 3.134342 0.000000 10 H 2.611409 3.831039 2.583379 1.791778 0.000000 11 H 3.997454 5.101646 4.105857 1.787885 1.772370 12 H 5.048366 3.888186 4.739409 5.241338 5.883311 13 H 4.218016 2.751011 3.547835 4.828195 5.288182 14 C 7.497133 8.317020 8.060880 5.811117 6.207684 15 C 6.418623 7.425920 7.165121 5.188865 5.225051 16 C 7.468536 8.021324 7.790472 5.453594 6.208195 17 C 5.094900 6.043982 5.801340 4.030028 4.030004 18 C 6.378641 6.772072 6.563225 4.360915 5.246170 19 C 5.065721 5.642889 5.427275 3.494627 4.035987 20 C 3.360370 2.730907 3.195271 3.499432 3.931687 21 C 2.146015 2.122228 2.172788 2.761294 2.702814 22 C 4.364152 4.113179 4.323553 3.505582 4.268215 23 C 1.095809 1.094673 1.098863 3.396007 2.736974 24 C 3.165676 4.105340 3.052170 1.099282 1.092331 25 N 4.033948 4.359335 4.182112 2.690540 3.320890 26 N 2.720262 3.394456 3.017126 2.141229 2.091756 27 N 4.096626 2.871782 3.795229 4.718689 5.144152 28 O 5.546467 5.136237 5.469321 4.522779 5.451755 11 12 13 14 15 11 H 0.000000 12 H 6.124308 0.000000 13 H 5.977707 1.663963 0.000000 14 C 4.599257 7.528969 8.360258 0.000000 15 C 3.746130 7.246573 7.882141 1.395244 0.000000 16 C 4.640444 6.689075 7.634136 1.396596 2.409693 17 C 2.724695 6.054425 6.560031 2.422868 1.394580 18 C 3.863835 5.379006 6.263675 2.426960 2.795655 19 C 2.795944 4.983025 5.615425 2.800013 2.418928 20 C 4.245366 1.983316 2.037009 6.381982 5.848307 21 C 3.362487 3.289512 2.857051 6.310644 5.534376 22 C 3.949772 2.499226 3.237849 5.159014 4.851486 23 C 4.051257 4.185060 3.213096 7.554330 6.625435 24 C 1.091654 5.352984 5.015068 5.355379 4.520115 25 N 2.653153 3.832658 4.254848 4.216475 3.719548 26 N 2.102310 4.222720 4.129258 5.070894 4.237101 27 N 5.622320 1.017559 1.014474 7.569775 7.110683 28 O 4.947479 2.495382 3.727352 5.236069 5.227466 16 17 18 19 20 16 C 0.000000 17 C 2.788659 0.000000 18 C 1.393416 2.428983 0.000000 19 C 2.414720 1.401925 1.402796 0.000000 20 C 5.770871 4.524204 4.429942 3.624814 0.000000 21 C 5.944890 4.141914 4.684205 3.573233 1.356254 22 C 4.404288 3.664667 3.052096 2.506993 1.462323 23 C 7.322455 5.243831 6.109602 4.915588 2.572594 24 C 5.218438 3.301113 4.208371 3.078544 3.434963 25 N 3.705474 2.449323 2.433070 1.416550 2.273687 26 N 4.847304 2.852653 3.706586 2.447517 2.279087 27 N 6.866149 5.824084 5.529006 4.887202 1.398031 28 O 4.258813 4.260087 2.993973 2.989750 2.420916 21 22 23 24 25 21 C 0.000000 22 C 2.286682 0.000000 23 C 1.493354 3.754443 0.000000 24 C 2.447365 3.453701 3.055048 0.000000 25 N 2.255338 1.402328 3.680806 2.394557 0.000000 26 N 1.415864 2.316149 2.525063 1.473988 1.418023 27 N 2.504592 2.483835 3.213470 4.757778 3.601550 28 O 3.476103 1.227907 4.907256 4.571735 2.353573 26 27 28 26 N 0.000000 27 N 3.649927 0.000000 28 O 3.502618 2.939480 0.000000 Framework group C1[X(C11H13N3O)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -5.134363 -0.145140 -0.407503 2 1 0 -3.685829 -1.952679 -1.322053 3 1 0 -4.089578 1.778426 0.778133 4 1 0 -1.222066 -1.823601 -1.065006 5 1 0 -1.629372 1.882051 1.068166 6 1 0 3.032535 -2.445499 -0.954146 7 1 0 4.181598 -1.100421 -0.839487 8 1 0 3.724985 -2.002285 0.615104 9 1 0 1.015432 -1.583070 2.133878 10 1 0 1.333319 -2.910784 0.973452 11 1 0 -0.323701 -2.329752 1.214245 12 1 0 2.983157 2.570502 -0.385552 13 1 0 4.143941 1.483458 0.104026 14 6 0 -4.056121 -0.098499 -0.283658 15 6 0 -3.244158 -1.113026 -0.791746 16 6 0 -3.468473 0.979533 0.381923 17 6 0 -1.858955 -1.055065 -0.641052 18 6 0 -2.087809 1.044702 0.558349 19 6 0 -1.277740 0.022458 0.041974 20 6 0 2.270562 0.732152 -0.170556 21 6 0 2.231278 -0.623406 -0.152059 22 6 0 0.915981 1.235922 0.052413 23 6 0 3.347646 -1.598344 -0.334605 24 6 0 0.723945 -2.025994 1.170927 25 7 0 0.125345 0.090585 0.224524 26 7 0 0.907274 -1.080208 0.055346 27 7 0 3.315528 1.612228 -0.467208 28 8 0 0.531996 2.402245 0.050831 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240579 0.4173971 0.3339877 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 980.0835273443 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) SCF Done: E(RB+HF-LYP) = -666.451461492 A.U. after 8 cycles Convg = 0.7829D-08 -V/T = 2.0095 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000188624 RMS 0.000021161 Step number 27 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.85D+00 RLast= 1.24D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00218 0.00337 0.00545 0.01244 0.01852 Eigenvalues --- 0.01898 0.01919 0.01926 0.01969 0.02008 Eigenvalues --- 0.02012 0.02021 0.02033 0.02129 0.02367 Eigenvalues --- 0.02631 0.03015 0.03145 0.03195 0.03759 Eigenvalues --- 0.04276 0.07350 0.07695 0.07796 0.08114 Eigenvalues --- 0.15740 0.15884 0.15990 0.15996 0.15999 Eigenvalues --- 0.16000 0.16005 0.16026 0.16084 0.16156 Eigenvalues --- 0.16388 0.16748 0.17120 0.18849 0.21982 Eigenvalues --- 0.22007 0.22352 0.23366 0.23465 0.23864 Eigenvalues --- 0.24316 0.25051 0.26034 0.28622 0.34503 Eigenvalues --- 0.34538 0.34664 0.34687 0.34971 0.35289 Eigenvalues --- 0.37614 0.39789 0.40159 0.42583 0.43192 Eigenvalues --- 0.43845 0.43871 0.43908 0.44037 0.44143 Eigenvalues --- 0.44436 0.44853 0.45242 0.50111 0.52653 Eigenvalues --- 0.53571 0.58207 0.60856 0.61732 0.63472 Eigenvalues --- 0.65212 0.70080 0.970291000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 0.371 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.12565 -1.24960 -0.36618 0.85150 -0.45581 DIIS coeff's: 0.13772 0.00618 -0.06756 0.02752 -0.00941 Cosine: 0.515 > 0.500 Length: 2.594 GDIIS step was calculated using 10 of the last 27 vectors. Iteration 1 RMS(Cart)= 0.00121237 RMS(Int)= 0.00000603 Iteration 2 RMS(Cart)= 0.00000186 RMS(Int)= 0.00000580 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000580 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05287 0.00000 0.00004 -0.00002 0.00002 2.05289 R2 2.05391 0.00000 0.00004 -0.00002 0.00002 2.05393 R3 2.05362 0.00000 0.00004 -0.00002 0.00002 2.05365 R4 2.04930 -0.00000 0.00002 -0.00002 -0.00000 2.04930 R5 2.04513 -0.00000 0.00002 -0.00002 -0.00000 2.04512 R6 2.07078 0.00000 0.00001 -0.00000 0.00000 2.07078 R7 2.06863 0.00000 0.00001 0.00001 0.00002 2.06865 R8 2.07655 0.00000 -0.00003 0.00001 -0.00002 2.07653 R9 2.07734 0.00000 0.00002 -0.00001 0.00001 2.07736 R10 2.06421 -0.00000 -0.00001 0.00002 0.00001 2.06422 R11 2.06293 0.00000 0.00001 -0.00001 -0.00001 2.06292 R12 1.92291 -0.00002 -0.00009 0.00004 -0.00005 1.92286 R13 1.91708 -0.00004 -0.00018 0.00007 -0.00010 1.91697 R14 2.63663 -0.00001 -0.00002 0.00000 -0.00002 2.63661 R15 2.63918 0.00000 0.00001 -0.00000 0.00000 2.63919 R16 2.63537 0.00001 0.00002 0.00000 0.00002 2.63539 R17 2.63317 -0.00000 -0.00002 0.00000 -0.00001 2.63316 R18 2.64925 0.00001 0.00000 0.00000 0.00001 2.64926 R19 2.65090 0.00001 -0.00000 0.00004 0.00004 2.65094 R20 2.67689 0.00001 0.00005 -0.00006 -0.00001 2.67688 R21 2.56295 -0.00002 -0.00003 -0.00001 -0.00004 2.56291 R22 2.76339 0.00008 0.00010 0.00011 0.00020 2.76359 R23 2.64190 -0.00019 -0.00042 0.00001 -0.00041 2.64149 R24 2.82203 0.00001 0.00009 -0.00004 0.00004 2.82207 R25 2.67559 0.00004 -0.00003 0.00002 -0.00000 2.67559 R26 2.65002 0.00004 -0.00001 -0.00002 -0.00004 2.64998 R27 2.32041 -0.00003 0.00002 -0.00001 0.00001 2.32042 R28 2.78543 -0.00000 -0.00002 0.00001 -0.00001 2.78542 R29 2.67968 0.00000 0.00028 -0.00005 0.00023 2.67990 A1 2.10004 0.00000 0.00000 0.00002 0.00002 2.10007 A2 2.10031 -0.00000 -0.00002 0.00001 -0.00001 2.10029 A3 2.08283 -0.00000 0.00001 -0.00003 -0.00001 2.08282 A4 2.09778 -0.00000 -0.00001 0.00001 -0.00000 2.09777 A5 2.08112 0.00000 0.00002 -0.00003 -0.00000 2.08112 A6 2.10420 0.00000 -0.00002 0.00002 0.00000 2.10420 A7 2.09522 -0.00000 -0.00004 0.00000 -0.00004 2.09519 A8 2.07803 -0.00000 0.00001 -0.00001 0.00000 2.07803 A9 2.10990 0.00001 0.00003 0.00000 0.00004 2.10993 A10 2.10790 -0.00000 -0.00000 -0.00003 -0.00003 2.10787 A11 2.08482 0.00000 0.00003 -0.00000 0.00003 2.08485 A12 2.09023 0.00000 -0.00003 0.00003 -0.00000 2.09022 A13 2.11245 0.00000 0.00010 -0.00004 0.00006 2.11251 A14 2.08589 -0.00000 -0.00003 0.00001 -0.00002 2.08586 A15 2.08460 -0.00000 -0.00007 0.00003 -0.00003 2.08457 A16 2.09443 -0.00000 0.00007 -0.00006 0.00001 2.09444 A17 2.10644 0.00000 -0.00005 0.00001 -0.00003 2.10641 A18 2.08231 -0.00000 -0.00002 0.00005 0.00002 2.08233 A19 1.89169 -0.00001 -0.00005 -0.00001 -0.00007 1.89162 A20 2.28330 0.00005 0.00013 -0.00007 0.00006 2.28336 A21 2.10351 -0.00003 -0.00002 0.00008 0.00006 2.10357 A22 2.25132 0.00002 0.00001 0.00001 0.00002 2.25133 A23 1.93002 0.00000 0.00010 -0.00003 0.00007 1.93009 A24 2.10172 -0.00002 -0.00010 0.00003 -0.00008 2.10165 A25 1.83341 0.00001 0.00007 0.00001 0.00008 1.83349 A26 2.23534 -0.00001 -0.00010 -0.00002 -0.00012 2.23522 A27 2.21383 0.00000 0.00002 0.00001 0.00003 2.21386 A28 1.88595 0.00000 -0.00004 0.00012 0.00008 1.88602 A29 1.87884 0.00000 0.00010 -0.00002 0.00009 1.87892 A30 1.93783 -0.00001 -0.00017 0.00006 -0.00010 1.93773 A31 1.87991 0.00000 0.00016 -0.00007 0.00009 1.88000 A32 1.90597 -0.00001 -0.00021 0.00002 -0.00018 1.90579 A33 1.97256 0.00000 0.00015 -0.00011 0.00004 1.97261 A34 1.91432 0.00000 -0.00006 0.00004 -0.00002 1.91430 A35 1.90903 -0.00001 -0.00008 0.00005 -0.00003 1.90900 A36 1.95139 0.00001 0.00005 0.00003 0.00008 1.95146 A37 1.89353 0.00000 -0.00005 0.00006 0.00001 1.89355 A38 1.88970 -0.00001 -0.00003 -0.00003 -0.00006 1.88964 A39 1.90492 0.00000 0.00017 -0.00015 0.00002 1.90494 A40 2.19187 0.00001 0.00034 -0.00001 0.00033 2.19220 A41 2.08414 0.00001 0.00011 0.00003 0.00014 2.08428 A42 1.92709 -0.00002 -0.00007 -0.00002 -0.00009 1.92700 A43 2.01994 -0.00002 -0.00008 -0.00014 -0.00022 2.01972 A44 1.84081 0.00003 -0.00004 0.00007 0.00003 1.84083 A45 1.95078 -0.00001 -0.00013 0.00013 -0.00001 1.95077 A46 1.91886 -0.00001 -0.00014 -0.00006 -0.00025 1.91861 A47 1.90886 0.00000 -0.00003 -0.00013 -0.00018 1.90868 A48 1.99432 0.00004 0.00020 0.00007 0.00025 1.99458 D1 0.00873 0.00000 0.00004 -0.00001 0.00003 0.00876 D2 3.13634 0.00000 0.00001 0.00006 0.00007 3.13641 D3 -3.12934 0.00000 0.00010 -0.00001 0.00008 -3.12925 D4 -0.00172 0.00000 0.00006 0.00006 0.00012 -0.00161 D5 -0.00151 -0.00000 -0.00001 -0.00006 -0.00008 -0.00159 D6 3.13090 0.00000 0.00002 -0.00001 0.00002 3.13092 D7 3.13656 -0.00000 -0.00007 -0.00006 -0.00013 3.13643 D8 -0.01422 -0.00000 -0.00003 -0.00000 -0.00003 -0.01425 D9 0.02422 0.00000 0.00020 0.00001 0.00022 0.02444 D10 -3.14069 -0.00000 -0.00001 -0.00008 -0.00009 -3.14078 D11 -3.10352 0.00000 0.00024 -0.00006 0.00018 -3.10334 D12 0.01475 -0.00000 0.00002 -0.00015 -0.00012 0.01463 D13 -0.01599 0.00000 -0.00000 -0.00001 -0.00002 -0.01601 D14 -3.13386 0.00000 -0.00005 0.00009 0.00004 -3.13381 D15 3.13470 -0.00000 -0.00004 -0.00007 -0.00011 3.13458 D16 0.01683 -0.00000 -0.00008 0.00004 -0.00005 0.01678 D17 3.10653 -0.00000 -0.00035 0.00009 -0.00026 3.10627 D18 -0.04021 -0.00000 -0.00035 0.00014 -0.00021 -0.04042 D19 -0.01205 0.00000 -0.00014 0.00018 0.00004 -0.01201 D20 3.12440 0.00000 -0.00014 0.00023 0.00009 3.12449 D21 -3.12182 0.00000 0.00012 -0.00002 0.00011 -3.12171 D22 0.02486 0.00000 0.00013 -0.00007 0.00005 0.02491 D23 -0.00358 0.00000 0.00017 -0.00012 0.00005 -0.00354 D24 -3.14010 -0.00000 0.00017 -0.00018 -0.00001 -3.14010 D25 2.37699 0.00001 0.00129 0.00035 0.00164 2.37863 D26 -0.30392 0.00001 0.00031 0.00033 0.00063 -0.30329 D27 -0.76971 0.00001 0.00129 0.00040 0.00169 -0.76803 D28 2.83255 0.00001 0.00030 0.00038 0.00069 2.83324 D29 3.13845 0.00001 0.00022 0.00023 0.00045 3.13890 D30 0.01404 0.00000 0.00007 -0.00021 -0.00014 0.01390 D31 0.10286 0.00001 -0.00043 0.00028 -0.00015 0.10271 D32 -3.02155 -0.00000 -0.00059 -0.00015 -0.00074 -3.02229 D33 0.02136 0.00000 -0.00009 0.00005 -0.00004 0.02132 D34 -3.08463 -0.00000 0.00025 0.00008 0.00033 -3.08430 D35 3.06987 0.00001 0.00049 -0.00000 0.00049 3.07036 D36 -0.03612 0.00001 0.00083 0.00003 0.00086 -0.03526 D37 3.13575 -0.00003 -0.00292 -0.00069 -0.00363 3.13212 D38 -0.98819 -0.00001 -0.00312 -0.00081 -0.00392 -0.99211 D39 0.11098 -0.00004 -0.00364 -0.00063 -0.00429 0.10669 D40 2.27023 -0.00002 -0.00384 -0.00075 -0.00457 2.26565 D41 -2.42600 -0.00001 -0.00096 -0.00067 -0.00163 -2.42762 D42 -0.34820 -0.00001 -0.00124 -0.00047 -0.00171 -0.34991 D43 1.74389 -0.00001 -0.00108 -0.00062 -0.00170 1.74220 D44 0.69694 0.00000 -0.00079 -0.00019 -0.00099 0.69596 D45 2.77474 -0.00000 -0.00107 0.00000 -0.00107 2.77367 D46 -1.41635 0.00000 -0.00091 -0.00014 -0.00106 -1.41741 D47 -2.20929 0.00000 0.00025 0.00015 0.00040 -2.20889 D48 -0.04336 -0.00000 -0.00001 0.00027 0.00027 -0.04310 D49 0.94779 -0.00001 0.00011 -0.00024 -0.00013 0.94766 D50 3.11372 -0.00001 -0.00014 -0.00012 -0.00027 3.11345 D51 -2.76463 -0.00001 -0.00084 0.00009 -0.00075 -2.76539 D52 -0.04901 -0.00000 0.00009 0.00012 0.00021 -0.04880 D53 0.34194 -0.00001 -0.00118 0.00006 -0.00112 0.34082 D54 3.05757 -0.00000 -0.00024 0.00009 -0.00015 3.05741 D55 1.05719 -0.00000 -0.00072 -0.00011 -0.00083 1.05636 D56 -1.05036 -0.00001 -0.00050 -0.00019 -0.00070 -1.05106 D57 -1.05359 -0.00000 -0.00066 -0.00015 -0.00081 -1.05441 D58 3.12203 -0.00001 -0.00044 -0.00024 -0.00068 3.12136 D59 -3.11161 0.00000 -0.00068 -0.00013 -0.00081 -3.11242 D60 1.06402 -0.00001 -0.00045 -0.00022 -0.00067 1.06335 D61 2.80299 0.00001 0.00088 -0.00022 0.00066 2.80366 D62 -1.27131 -0.00001 0.00067 -0.00027 0.00040 -1.27092 D63 0.05744 0.00000 -0.00006 -0.00024 -0.00030 0.05714 D64 2.26631 -0.00001 -0.00027 -0.00029 -0.00056 2.26575 Item Value Threshold Converged? Maximum Force 0.000189 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.006563 0.001800 NO RMS Displacement 0.001212 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.490367 0.000000 3 H 2.489428 4.300561 0.000000 4 H 4.307624 2.480485 4.959266 0.000000 5 H 4.309562 4.964635 2.479461 4.295150 0.000000 6 H 8.502642 6.746996 8.459825 4.301739 6.674523 7 H 9.374977 7.928560 8.905952 5.456932 6.804302 8 H 9.110089 7.660775 8.682959 5.228436 6.630555 9 H 6.808117 5.846071 6.262007 3.910397 4.488968 10 H 7.168096 5.600655 7.172136 3.443594 5.636084 11 H 5.526462 4.227419 5.590360 2.500324 4.412438 12 H 8.559247 8.112313 7.210529 6.119973 4.883738 13 H 9.433540 8.669697 8.264269 6.412273 5.864018 14 C 1.086341 2.157161 2.156693 3.408556 3.411648 15 C 2.158094 1.086892 3.397005 2.160649 3.877815 16 C 2.159463 3.398324 1.086743 3.872644 2.160526 17 C 3.407483 2.146395 3.875362 1.084440 3.406003 18 C 3.410307 3.882541 2.143304 3.407664 1.082232 19 C 3.886358 3.400110 3.395856 2.153258 2.152859 20 C 7.460980 6.635088 6.515078 4.420278 4.250029 21 C 7.385923 6.176922 6.825623 3.768802 4.761338 22 C 6.223285 5.765427 5.086754 3.896928 2.815034 23 C 8.606347 7.111908 8.243564 4.633838 6.233101 24 C 6.352020 5.065562 6.148516 2.970112 4.563818 25 N 5.302798 4.592584 4.573964 2.672542 2.645792 26 N 6.131292 4.874017 5.802264 2.518311 4.029603 27 N 8.631541 7.904300 7.510707 5.724216 5.183914 28 O 6.229918 6.216921 4.719599 4.710332 2.443741 6 7 8 9 10 6 H 0.000000 7 H 1.772833 0.000000 8 H 1.771623 1.771411 0.000000 9 H 3.786182 4.369472 3.133558 0.000000 10 H 2.610030 3.830960 2.584429 1.791776 0.000000 11 H 3.996758 5.101472 4.106376 1.787868 1.772381 12 H 5.048427 3.888277 4.739064 5.241363 5.883410 13 H 4.221178 2.755137 3.548422 4.826299 5.288827 14 C 7.497441 8.317192 8.061438 5.811434 6.207347 15 C 6.419042 7.426219 7.165805 5.188699 5.224299 16 C 7.468670 8.021329 7.790854 5.454400 6.208291 17 C 5.095246 6.044265 5.801968 4.029693 4.029162 18 C 6.378695 6.772028 6.563540 4.361911 5.246480 19 C 5.065835 5.642967 5.427690 3.495002 4.035848 20 C 3.360654 2.730984 3.194749 3.498849 3.931699 21 C 2.145963 2.122122 2.172830 2.760797 2.702888 22 C 4.364323 4.113239 4.323281 3.505386 4.268179 23 C 1.095811 1.094683 1.098853 3.394985 2.736865 24 C 3.164504 4.105016 3.052454 1.099290 1.092337 25 N 4.033844 4.359301 4.182374 2.690972 3.320964 26 N 2.719814 3.394201 3.017537 2.141283 2.091711 27 N 4.097221 2.872077 3.794075 4.717458 5.143886 28 O 5.546693 5.136266 5.468928 4.522781 5.451774 11 12 13 14 15 11 H 0.000000 12 H 6.123790 0.000000 13 H 5.976977 1.663751 0.000000 14 C 4.598931 7.528463 8.359751 0.000000 15 C 3.745393 7.246305 7.882557 1.395233 0.000000 16 C 4.640476 6.688297 7.632654 1.396598 2.409678 17 C 2.723712 6.054235 6.560633 2.422870 1.394590 18 C 3.864004 5.378154 6.261947 2.426981 2.795680 19 C 2.795614 4.982523 5.614863 2.800019 2.418937 20 C 4.245055 1.982986 2.036932 6.382456 5.849018 21 C 3.362387 3.289203 2.858141 6.310971 5.534814 22 C 3.949323 2.498737 3.236627 5.159299 4.851985 23 C 4.051159 4.185009 3.215522 7.554732 6.625954 24 C 1.091651 5.352777 5.014564 5.355324 4.519689 25 N 2.652933 3.832178 4.254209 4.216477 3.719539 26 N 2.102318 4.222273 4.129606 5.071107 4.237246 27 N 5.621692 1.017533 1.014419 7.570341 7.111630 28 O 4.947072 2.494733 3.725327 5.236451 5.228106 16 17 18 19 20 16 C 0.000000 17 C 2.788646 0.000000 18 C 1.393409 2.429009 0.000000 19 C 2.414707 1.401928 1.402816 0.000000 20 C 5.771026 4.524939 4.429954 3.625158 0.000000 21 C 5.945067 4.142350 4.684331 3.573482 1.356232 22 C 4.404273 3.665209 3.051917 2.507184 1.462429 23 C 7.322691 5.244314 6.109776 4.915862 2.572605 24 C 5.218735 3.300519 4.208827 3.078546 3.434693 25 N 3.705473 2.449299 2.433100 1.416545 2.273827 26 N 4.847555 2.852738 3.706875 2.447714 2.279119 27 N 6.866180 5.825010 5.528776 4.887476 1.397814 28 O 4.258782 4.260745 2.993690 2.989975 2.420945 21 22 23 24 25 21 C 0.000000 22 C 2.286699 0.000000 23 C 1.493377 3.754501 0.000000 24 C 2.447188 3.453481 3.054673 0.000000 25 N 2.255455 1.402309 3.680921 2.394647 0.000000 26 N 1.415862 2.316160 2.525027 1.473982 1.418144 27 N 2.504407 2.483784 3.213403 4.757139 3.601489 28 O 3.476086 1.227912 4.907283 4.571611 2.353577 26 27 28 26 N 0.000000 27 N 3.649785 0.000000 28 O 3.502657 2.939393 0.000000 Framework group C1[X(C11H13N3O)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -5.134660 -0.145031 -0.406448 2 1 0 -3.686605 -1.953541 -1.319878 3 1 0 -4.089293 1.779519 0.777008 4 1 0 -1.222756 -1.824496 -1.063742 5 1 0 -1.628934 1.883165 1.066181 6 1 0 3.032372 -2.446271 -0.953092 7 1 0 4.181367 -1.100909 -0.840184 8 1 0 3.725518 -2.001544 0.615479 9 1 0 1.016134 -1.583237 2.133189 10 1 0 1.332897 -2.911021 0.972538 11 1 0 -0.323751 -2.329223 1.214121 12 1 0 2.982494 2.570145 -0.387670 13 1 0 4.142622 1.485572 0.108183 14 6 0 -4.056365 -0.098425 -0.282977 15 6 0 -3.244674 -1.113482 -0.790412 16 6 0 -3.468377 0.980152 0.381424 17 6 0 -1.859416 -1.055589 -0.640117 18 6 0 -2.087661 1.045363 0.557376 19 6 0 -1.277868 0.022505 0.041732 20 6 0 2.270832 0.732041 -0.170540 21 6 0 2.231371 -0.623495 -0.152440 22 6 0 0.916126 1.235868 0.052234 23 6 0 3.347751 -1.598555 -0.334452 24 6 0 0.724014 -2.025956 1.170327 25 7 0 0.125282 0.090610 0.223752 26 7 0 0.907313 -1.080274 0.054661 27 7 0 3.315950 1.611997 -0.465990 28 8 0 0.532297 2.402247 0.050554 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2241964 0.4173889 0.3339399 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 980.0796558652 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) SCF Done: E(RB+HF-LYP) = -666.451461869 A.U. after 8 cycles Convg = 0.5736D-08 -V/T = 2.0095 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000059226 RMS 0.000008853 Step number 28 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.91D+00 RLast= 9.77D-03 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00213 0.00312 0.00523 0.01154 0.01806 Eigenvalues --- 0.01877 0.01919 0.01932 0.01971 0.01993 Eigenvalues --- 0.02009 0.02015 0.02023 0.02035 0.02167 Eigenvalues --- 0.02621 0.02983 0.03145 0.03204 0.03683 Eigenvalues --- 0.04103 0.07362 0.07699 0.07898 0.08116 Eigenvalues --- 0.15547 0.15828 0.15988 0.15996 0.15999 Eigenvalues --- 0.16001 0.16005 0.16018 0.16109 0.16157 Eigenvalues --- 0.16378 0.16723 0.17173 0.19061 0.21607 Eigenvalues --- 0.22003 0.22119 0.22521 0.23478 0.24000 Eigenvalues --- 0.24358 0.25083 0.26017 0.28669 0.34504 Eigenvalues --- 0.34540 0.34663 0.34695 0.34974 0.35300 Eigenvalues --- 0.37581 0.39783 0.40158 0.42614 0.43236 Eigenvalues --- 0.43846 0.43871 0.43900 0.44036 0.44143 Eigenvalues --- 0.44444 0.44846 0.45212 0.49596 0.51102 Eigenvalues --- 0.53982 0.58137 0.60987 0.62397 0.63243 Eigenvalues --- 0.65226 0.71431 0.966411000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 0.240 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.62078 -0.72915 -0.25499 0.63936 -0.27554 DIIS coeff's: -0.09128 0.12749 -0.02040 -0.01900 0.00273 Cosine: 0.693 > 0.500 Length: 1.925 GDIIS step was calculated using 10 of the last 28 vectors. Iteration 1 RMS(Cart)= 0.00047207 RMS(Int)= 0.00000126 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000126 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05289 -0.00000 -0.00001 -0.00000 -0.00001 2.05287 R2 2.05393 -0.00000 -0.00001 -0.00000 -0.00001 2.05392 R3 2.05365 -0.00000 -0.00001 -0.00000 -0.00001 2.05364 R4 2.04930 -0.00000 -0.00001 -0.00000 -0.00002 2.04928 R5 2.04512 -0.00000 -0.00002 -0.00000 -0.00002 2.04510 R6 2.07078 -0.00000 -0.00003 0.00001 -0.00002 2.07076 R7 2.06865 -0.00000 0.00002 -0.00001 0.00001 2.06866 R8 2.07653 0.00000 0.00001 -0.00000 0.00001 2.07654 R9 2.07736 -0.00000 -0.00001 0.00001 -0.00000 2.07735 R10 2.06422 -0.00000 0.00000 -0.00001 -0.00001 2.06421 R11 2.06292 0.00000 -0.00000 0.00000 0.00000 2.06292 R12 1.92286 0.00002 0.00005 -0.00002 0.00003 1.92289 R13 1.91697 0.00002 0.00005 -0.00002 0.00003 1.91701 R14 2.63661 -0.00000 -0.00001 -0.00001 -0.00001 2.63660 R15 2.63919 0.00000 0.00000 0.00000 0.00001 2.63919 R16 2.63539 -0.00000 0.00001 -0.00001 -0.00000 2.63539 R17 2.63316 -0.00000 -0.00000 -0.00000 -0.00001 2.63315 R18 2.64926 0.00001 0.00000 0.00002 0.00002 2.64928 R19 2.65094 0.00000 0.00003 -0.00000 0.00003 2.65096 R20 2.67688 -0.00002 -0.00006 0.00000 -0.00006 2.67682 R21 2.56291 -0.00000 -0.00003 0.00002 -0.00001 2.56290 R22 2.76359 0.00004 0.00017 -0.00002 0.00015 2.76374 R23 2.64149 0.00000 -0.00013 0.00004 -0.00009 2.64140 R24 2.82207 -0.00000 -0.00001 -0.00001 -0.00002 2.82206 R25 2.67559 0.00004 0.00010 -0.00002 0.00008 2.67567 R26 2.64998 0.00002 0.00003 -0.00000 0.00003 2.65001 R27 2.32042 -0.00002 -0.00003 -0.00000 -0.00003 2.32039 R28 2.78542 0.00001 0.00004 0.00001 0.00005 2.78547 R29 2.67990 -0.00006 -0.00000 -0.00010 -0.00010 2.67980 A1 2.10007 0.00000 0.00002 -0.00000 0.00002 2.10008 A2 2.10029 0.00000 -0.00000 0.00001 0.00001 2.10030 A3 2.08282 -0.00000 -0.00002 -0.00001 -0.00003 2.08279 A4 2.09777 0.00000 0.00001 0.00001 0.00001 2.09779 A5 2.08112 -0.00000 -0.00001 -0.00001 -0.00002 2.08110 A6 2.10420 0.00000 0.00001 -0.00000 0.00001 2.10421 A7 2.09519 -0.00000 -0.00001 0.00001 -0.00000 2.09519 A8 2.07803 -0.00000 -0.00001 -0.00002 -0.00002 2.07801 A9 2.10993 0.00000 0.00002 0.00001 0.00003 2.10996 A10 2.10787 -0.00001 -0.00002 -0.00003 -0.00005 2.10782 A11 2.08485 0.00000 0.00001 0.00001 0.00002 2.08487 A12 2.09022 0.00000 0.00001 0.00002 0.00003 2.09025 A13 2.11251 -0.00000 -0.00001 -0.00001 -0.00002 2.11249 A14 2.08586 0.00000 0.00001 -0.00000 0.00001 2.08588 A15 2.08457 0.00000 -0.00000 0.00001 0.00001 2.08458 A16 2.09444 -0.00001 -0.00002 -0.00003 -0.00005 2.09439 A17 2.10641 0.00000 -0.00001 0.00002 0.00001 2.10641 A18 2.08233 0.00000 0.00003 0.00001 0.00004 2.08237 A19 1.89162 -0.00001 -0.00003 -0.00001 -0.00004 1.89158 A20 2.28336 0.00001 0.00007 -0.00004 0.00003 2.28339 A21 2.10357 0.00000 -0.00002 0.00004 0.00001 2.10358 A22 2.25133 -0.00000 -0.00002 -0.00001 -0.00003 2.25130 A23 1.93009 -0.00000 0.00003 -0.00002 0.00001 1.93010 A24 2.10165 0.00001 0.00000 0.00002 0.00003 2.10167 A25 1.83349 -0.00001 -0.00000 -0.00001 -0.00002 1.83348 A26 2.23522 -0.00000 -0.00007 0.00002 -0.00005 2.23517 A27 2.21386 0.00001 0.00007 -0.00001 0.00006 2.21392 A28 1.88602 -0.00000 0.00008 -0.00003 0.00005 1.88607 A29 1.87892 -0.00000 0.00004 -0.00002 0.00001 1.87894 A30 1.93773 0.00001 0.00013 -0.00002 0.00011 1.93784 A31 1.88000 -0.00000 -0.00006 0.00001 -0.00005 1.87995 A32 1.90579 0.00000 -0.00010 0.00006 -0.00003 1.90575 A33 1.97261 -0.00001 -0.00008 -0.00000 -0.00009 1.97252 A34 1.91430 0.00000 0.00003 -0.00002 0.00001 1.91431 A35 1.90900 -0.00000 0.00000 -0.00002 -0.00002 1.90898 A36 1.95146 -0.00000 -0.00000 -0.00002 -0.00002 1.95144 A37 1.89355 -0.00000 0.00000 -0.00000 0.00000 1.89355 A38 1.88964 -0.00000 0.00001 -0.00002 -0.00001 1.88963 A39 1.90494 0.00000 -0.00004 0.00008 0.00004 1.90498 A40 2.19220 -0.00001 0.00007 -0.00004 0.00003 2.19223 A41 2.08428 -0.00000 0.00001 0.00002 0.00003 2.08431 A42 1.92700 0.00001 0.00001 0.00003 0.00004 1.92704 A43 2.01972 -0.00000 -0.00012 0.00005 -0.00007 2.01965 A44 1.84083 0.00001 0.00001 0.00002 0.00003 1.84086 A45 1.95077 -0.00000 -0.00002 0.00005 0.00004 1.95081 A46 1.91861 -0.00000 0.00004 0.00000 0.00003 1.91865 A47 1.90868 0.00002 0.00010 0.00002 0.00012 1.90880 A48 1.99458 0.00001 0.00019 -0.00005 0.00014 1.99471 D1 0.00876 0.00000 0.00001 -0.00000 0.00001 0.00877 D2 3.13641 -0.00000 0.00004 -0.00006 -0.00001 3.13640 D3 -3.12925 -0.00000 0.00001 0.00000 0.00001 -3.12925 D4 -0.00161 -0.00000 0.00003 -0.00005 -0.00002 -0.00162 D5 -0.00159 0.00000 -0.00004 0.00006 0.00002 -0.00157 D6 3.13092 0.00000 -0.00003 0.00005 0.00002 3.13094 D7 3.13643 0.00000 -0.00003 0.00006 0.00002 3.13645 D8 -0.01425 0.00000 -0.00002 0.00005 0.00003 -0.01422 D9 0.02444 0.00000 0.00009 -0.00004 0.00005 0.02449 D10 -3.14078 0.00000 -0.00001 0.00002 0.00000 -3.14078 D11 -3.10334 0.00000 0.00006 0.00001 0.00007 -3.10327 D12 0.01463 0.00000 -0.00004 0.00007 0.00003 0.01465 D13 -0.01601 0.00000 -0.00001 0.00005 0.00004 -0.01597 D14 -3.13381 -0.00000 0.00003 -0.00007 -0.00004 -3.13386 D15 3.13458 0.00000 -0.00003 0.00006 0.00003 3.13462 D16 0.01678 -0.00000 0.00001 -0.00006 -0.00005 0.01673 D17 3.10627 -0.00000 -0.00007 -0.00002 -0.00009 3.10618 D18 -0.04042 -0.00000 -0.00007 -0.00007 -0.00014 -0.04057 D19 -0.01201 -0.00000 0.00003 -0.00008 -0.00005 -0.01206 D20 3.12449 -0.00000 0.00002 -0.00012 -0.00010 3.12439 D21 -3.12171 -0.00000 0.00002 -0.00004 -0.00002 -3.12173 D22 0.02491 0.00000 0.00003 0.00000 0.00003 0.02494 D23 -0.00354 0.00000 -0.00002 0.00008 0.00006 -0.00348 D24 -3.14010 0.00000 -0.00001 0.00012 0.00011 -3.13999 D25 2.37863 0.00001 0.00068 0.00013 0.00081 2.37944 D26 -0.30329 0.00000 0.00041 0.00012 0.00053 -0.30276 D27 -0.76803 0.00001 0.00067 0.00009 0.00076 -0.76727 D28 2.83324 0.00000 0.00040 0.00008 0.00048 2.83372 D29 3.13890 0.00001 0.00043 0.00007 0.00049 3.13939 D30 0.01390 -0.00000 -0.00009 -0.00002 -0.00012 0.01378 D31 0.10271 0.00001 0.00032 0.00011 0.00043 0.10313 D32 -3.02229 -0.00000 -0.00020 0.00002 -0.00019 -3.02248 D33 0.02132 -0.00000 -0.00003 -0.00005 -0.00007 0.02125 D34 -3.08430 -0.00000 0.00008 0.00003 0.00011 -3.08419 D35 3.07036 -0.00000 0.00008 -0.00009 -0.00001 3.07035 D36 -0.03526 0.00000 0.00019 -0.00001 0.00017 -0.03509 D37 3.13212 -0.00002 -0.00096 -0.00024 -0.00121 3.13091 D38 -0.99211 0.00000 -0.00071 -0.00026 -0.00097 -0.99308 D39 0.10669 -0.00002 -0.00108 -0.00019 -0.00128 0.10542 D40 2.26565 0.00000 -0.00084 -0.00021 -0.00104 2.26461 D41 -2.42762 -0.00001 -0.00101 -0.00024 -0.00125 -2.42887 D42 -0.34991 -0.00000 -0.00090 -0.00024 -0.00114 -0.35105 D43 1.74220 -0.00001 -0.00109 -0.00019 -0.00128 1.74091 D44 0.69596 -0.00000 -0.00044 -0.00014 -0.00058 0.69537 D45 2.77367 0.00000 -0.00033 -0.00014 -0.00048 2.77319 D46 -1.41741 -0.00000 -0.00052 -0.00009 -0.00062 -1.41803 D47 -2.20889 0.00000 0.00027 -0.00003 0.00024 -2.20865 D48 -0.04310 0.00000 0.00017 0.00009 0.00026 -0.04284 D49 0.94766 -0.00001 -0.00020 -0.00012 -0.00032 0.94734 D50 3.11345 -0.00001 -0.00029 0.00000 -0.00029 3.11316 D51 -2.76539 0.00000 -0.00011 0.00009 -0.00002 -2.76541 D52 -0.04880 0.00000 0.00014 0.00010 0.00024 -0.04856 D53 0.34082 0.00000 -0.00022 0.00002 -0.00021 0.34061 D54 3.05741 -0.00000 0.00003 0.00002 0.00005 3.05746 D55 1.05636 -0.00000 -0.00030 -0.00016 -0.00047 1.05590 D56 -1.05106 -0.00001 -0.00021 -0.00027 -0.00048 -1.05154 D57 -1.05441 0.00000 -0.00034 -0.00012 -0.00046 -1.05487 D58 3.12136 -0.00001 -0.00025 -0.00022 -0.00047 3.12088 D59 -3.11242 -0.00000 -0.00033 -0.00015 -0.00048 -3.11290 D60 1.06335 -0.00001 -0.00024 -0.00025 -0.00049 1.06286 D61 2.80366 -0.00001 0.00006 -0.00013 -0.00007 2.80359 D62 -1.27092 -0.00001 -0.00010 -0.00002 -0.00011 -1.27103 D63 0.05714 -0.00000 -0.00019 -0.00012 -0.00031 0.05683 D64 2.26575 -0.00000 -0.00035 -0.00000 -0.00035 2.26540 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001525 0.001800 YES RMS Displacement 0.000472 0.001200 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,14) 1.0863 -DE/DX = 0.0 ! ! R2 R(2,15) 1.0869 -DE/DX = 0.0 ! ! R3 R(3,16) 1.0867 -DE/DX = 0.0 ! ! R4 R(4,17) 1.0844 -DE/DX = 0.0 ! ! R5 R(5,18) 1.0822 -DE/DX = 0.0 ! ! R6 R(6,23) 1.0958 -DE/DX = 0.0 ! ! R7 R(7,23) 1.0947 -DE/DX = 0.0 ! ! R8 R(8,23) 1.0989 -DE/DX = 0.0 ! ! R9 R(9,24) 1.0993 -DE/DX = 0.0 ! ! R10 R(10,24) 1.0923 -DE/DX = 0.0 ! ! R11 R(11,24) 1.0917 -DE/DX = 0.0 ! ! R12 R(12,27) 1.0175 -DE/DX = 0.0 ! ! R13 R(13,27) 1.0144 -DE/DX = 0.0 ! ! R14 R(14,15) 1.3952 -DE/DX = 0.0 ! ! R15 R(14,16) 1.3966 -DE/DX = 0.0 ! ! R16 R(15,17) 1.3946 -DE/DX = 0.0 ! ! R17 R(16,18) 1.3934 -DE/DX = 0.0 ! ! R18 R(17,19) 1.4019 -DE/DX = 0.0 ! ! R19 R(18,19) 1.4028 -DE/DX = 0.0 ! ! R20 R(19,25) 1.4165 -DE/DX = 0.0 ! ! R21 R(20,21) 1.3562 -DE/DX = 0.0 ! ! R22 R(20,22) 1.4624 -DE/DX = 0.0 ! ! R23 R(20,27) 1.3978 -DE/DX = 0.0 ! ! R24 R(21,23) 1.4934 -DE/DX = 0.0 ! ! R25 R(21,26) 1.4159 -DE/DX = 0.0 ! ! R26 R(22,25) 1.4023 -DE/DX = 0.0 ! ! R27 R(22,28) 1.2279 -DE/DX = 0.0 ! ! R28 R(24,26) 1.474 -DE/DX = 0.0 ! ! R29 R(25,26) 1.4181 -DE/DX = -0.0001 ! ! A1 A(1,14,15) 120.3249 -DE/DX = 0.0 ! ! A2 A(1,14,16) 120.338 -DE/DX = 0.0 ! ! A3 A(15,14,16) 119.3369 -DE/DX = 0.0 ! ! A4 A(2,15,14) 120.1936 -DE/DX = 0.0 ! ! A5 A(2,15,17) 119.2396 -DE/DX = 0.0 ! ! A6 A(14,15,17) 120.5621 -DE/DX = 0.0 ! ! A7 A(3,16,14) 120.0454 -DE/DX = 0.0 ! ! A8 A(3,16,18) 119.0624 -DE/DX = 0.0 ! ! A9 A(14,16,18) 120.8902 -DE/DX = 0.0 ! ! A10 A(4,17,15) 120.7721 -DE/DX = 0.0 ! ! A11 A(4,17,19) 119.4532 -DE/DX = 0.0 ! ! A12 A(15,17,19) 119.761 -DE/DX = 0.0 ! ! A13 A(5,18,16) 121.038 -DE/DX = 0.0 ! ! A14 A(5,18,19) 119.5112 -DE/DX = 0.0 ! ! A15 A(16,18,19) 119.4369 -DE/DX = 0.0 ! ! A16 A(17,19,18) 120.0024 -DE/DX = 0.0 ! ! A17 A(17,19,25) 120.6882 -DE/DX = 0.0 ! ! A18 A(18,19,25) 119.3087 -DE/DX = 0.0 ! ! A19 A(21,20,22) 108.382 -DE/DX = 0.0 ! ! A20 A(21,20,27) 130.8269 -DE/DX = 0.0 ! ! A21 A(22,20,27) 120.5256 -DE/DX = 0.0 ! ! A22 A(20,21,23) 128.9918 -DE/DX = 0.0 ! ! A23 A(20,21,26) 110.5859 -DE/DX = 0.0 ! ! A24 A(23,21,26) 120.4156 -DE/DX = 0.0 ! ! A25 A(20,22,25) 105.0515 -DE/DX = 0.0 ! ! A26 A(20,22,28) 128.0685 -DE/DX = 0.0 ! ! A27 A(25,22,28) 126.8448 -DE/DX = 0.0 ! ! A28 A(6,23,7) 108.0611 -DE/DX = 0.0 ! ! A29 A(6,23,8) 107.6544 -DE/DX = 0.0 ! ! A30 A(6,23,21) 111.0238 -DE/DX = 0.0 ! ! A31 A(7,23,8) 107.7162 -DE/DX = 0.0 ! ! A32 A(7,23,21) 109.1935 -DE/DX = 0.0 ! ! A33 A(8,23,21) 113.022 -DE/DX = 0.0 ! ! A34 A(9,24,10) 109.6812 -DE/DX = 0.0 ! ! A35 A(9,24,11) 109.3778 -DE/DX = 0.0 ! ! A36 A(9,24,26) 111.8105 -DE/DX = 0.0 ! ! A37 A(10,24,11) 108.4922 -DE/DX = 0.0 ! ! A38 A(10,24,26) 108.2686 -DE/DX = 0.0 ! ! A39 A(11,24,26) 109.1449 -DE/DX = 0.0 ! ! A40 A(19,25,22) 125.6036 -DE/DX = 0.0 ! ! A41 A(19,25,26) 119.4205 -DE/DX = 0.0 ! ! A42 A(22,25,26) 110.4092 -DE/DX = 0.0 ! ! A43 A(21,26,24) 115.7212 -DE/DX = 0.0 ! ! A44 A(21,26,25) 105.4719 -DE/DX = 0.0 ! ! A45 A(24,26,25) 111.7708 -DE/DX = 0.0 ! ! A46 A(12,27,13) 109.9285 -DE/DX = 0.0 ! ! A47 A(12,27,20) 109.3593 -DE/DX = 0.0 ! ! A48 A(13,27,20) 114.2807 -DE/DX = 0.0 ! ! D1 D(1,14,15,2) 0.502 -DE/DX = 0.0 ! ! D2 D(1,14,15,17) 179.703 -DE/DX = 0.0 ! ! D3 D(16,14,15,2) -179.2929 -DE/DX = 0.0 ! ! D4 D(16,14,15,17) -0.092 -DE/DX = 0.0 ! ! D5 D(1,14,16,3) -0.0909 -DE/DX = 0.0 ! ! D6 D(1,14,16,18) 179.3885 -DE/DX = 0.0 ! ! D7 D(15,14,16,3) 179.7041 -DE/DX = 0.0 ! ! D8 D(15,14,16,18) -0.8165 -DE/DX = 0.0 ! ! D9 D(2,15,17,4) 1.4004 -DE/DX = 0.0 ! ! D10 D(2,15,17,19) -179.9535 -DE/DX = 0.0 ! ! D11 D(14,15,17,4) -177.8081 -DE/DX = 0.0 ! ! D12 D(14,15,17,19) 0.838 -DE/DX = 0.0 ! ! D13 D(3,16,18,5) -0.9171 -DE/DX = 0.0 ! ! D14 D(3,16,18,19) -179.5543 -DE/DX = 0.0 ! ! D15 D(14,16,18,5) 179.5985 -DE/DX = 0.0 ! ! D16 D(14,16,18,19) 0.9613 -DE/DX = 0.0 ! ! D17 D(4,17,19,18) 177.976 -DE/DX = 0.0 ! ! D18 D(4,17,19,25) -2.3161 -DE/DX = 0.0 ! ! D19 D(15,17,19,18) -0.688 -DE/DX = 0.0 ! ! D20 D(15,17,19,25) 179.0199 -DE/DX = 0.0 ! ! D21 D(5,18,19,17) -178.8609 -DE/DX = 0.0 ! ! D22 D(5,18,19,25) 1.4272 -DE/DX = 0.0 ! ! D23 D(16,18,19,17) -0.2027 -DE/DX = 0.0 ! ! D24 D(16,18,19,25) -179.9146 -DE/DX = 0.0 ! ! D25 D(17,19,25,22) 136.2854 -DE/DX = 0.0 ! ! D26 D(17,19,25,26) -17.3773 -DE/DX = 0.0 ! ! D27 D(18,19,25,22) -44.0047 -DE/DX = 0.0 ! ! D28 D(18,19,25,26) 162.3325 -DE/DX = 0.0 ! ! D29 D(22,20,21,23) 179.8454 -DE/DX = 0.0 ! ! D30 D(22,20,21,26) 0.7962 -DE/DX = 0.0 ! ! D31 D(27,20,21,23) 5.8847 -DE/DX = 0.0 ! ! D32 D(27,20,21,26) -173.1645 -DE/DX = 0.0 ! ! D33 D(21,20,22,25) 1.2215 -DE/DX = 0.0 ! ! D34 D(21,20,22,28) -176.7176 -DE/DX = 0.0 ! ! D35 D(27,20,22,25) 175.9186 -DE/DX = 0.0 ! ! D36 D(27,20,22,28) -2.0205 -DE/DX = 0.0 ! ! D37 D(21,20,27,12) 179.4572 -DE/DX = 0.0 ! ! D38 D(21,20,27,13) -56.8434 -DE/DX = 0.0 ! ! D39 D(22,20,27,12) 6.1131 -DE/DX = 0.0 ! ! D40 D(22,20,27,13) 129.8124 -DE/DX = 0.0 ! ! D41 D(20,21,23,6) -139.0926 -DE/DX = 0.0 ! ! D42 D(20,21,23,7) -20.0485 -DE/DX = 0.0 ! ! D43 D(20,21,23,8) 99.8205 -DE/DX = 0.0 ! ! D44 D(26,21,23,6) 39.8753 -DE/DX = 0.0 ! ! D45 D(26,21,23,7) 158.9194 -DE/DX = 0.0 ! ! D46 D(26,21,23,8) -81.2116 -DE/DX = 0.0 ! ! D47 D(20,21,26,24) -126.5601 -DE/DX = 0.0 ! ! D48 D(20,21,26,25) -2.4693 -DE/DX = 0.0 ! ! D49 D(23,21,26,24) 54.2968 -DE/DX = 0.0 ! ! D50 D(23,21,26,25) 178.3876 -DE/DX = 0.0 ! ! D51 D(20,22,25,19) -158.4451 -DE/DX = 0.0 ! ! D52 D(20,22,25,26) -2.7959 -DE/DX = 0.0 ! ! D53 D(28,22,25,19) 19.5275 -DE/DX = 0.0 ! ! D54 D(28,22,25,26) 175.1767 -DE/DX = 0.0 ! ! D55 D(9,24,26,21) 60.5251 -DE/DX = 0.0 ! ! D56 D(9,24,26,25) -60.2213 -DE/DX = 0.0 ! ! D57 D(10,24,26,21) -60.4131 -DE/DX = 0.0 ! ! D58 D(10,24,26,25) 178.8406 -DE/DX = 0.0 ! ! D59 D(11,24,26,21) -178.3285 -DE/DX = 0.0 ! ! D60 D(11,24,26,25) 60.9252 -DE/DX = 0.0 ! ! D61 D(19,25,26,21) 160.6376 -DE/DX = 0.0 ! ! D62 D(19,25,26,24) -72.8181 -DE/DX = 0.0 ! ! D63 D(22,25,26,21) 3.2739 -DE/DX = 0.0 ! ! D64 D(22,25,26,24) 129.8181 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.490367 0.000000 3 H 2.489428 4.300561 0.000000 4 H 4.307624 2.480485 4.959266 0.000000 5 H 4.309562 4.964635 2.479461 4.295150 0.000000 6 H 8.502642 6.746996 8.459825 4.301739 6.674523 7 H 9.374977 7.928560 8.905952 5.456932 6.804302 8 H 9.110089 7.660775 8.682959 5.228436 6.630555 9 H 6.808117 5.846071 6.262007 3.910397 4.488968 10 H 7.168096 5.600655 7.172136 3.443594 5.636084 11 H 5.526462 4.227419 5.590360 2.500324 4.412438 12 H 8.559247 8.112313 7.210529 6.119973 4.883738 13 H 9.433540 8.669697 8.264269 6.412273 5.864018 14 C 1.086341 2.157161 2.156693 3.408556 3.411648 15 C 2.158094 1.086892 3.397005 2.160649 3.877815 16 C 2.159463 3.398324 1.086743 3.872644 2.160526 17 C 3.407483 2.146395 3.875362 1.084440 3.406003 18 C 3.410307 3.882541 2.143304 3.407664 1.082232 19 C 3.886358 3.400110 3.395856 2.153258 2.152859 20 C 7.460980 6.635088 6.515078 4.420278 4.250029 21 C 7.385923 6.176922 6.825623 3.768802 4.761338 22 C 6.223285 5.765427 5.086754 3.896928 2.815034 23 C 8.606347 7.111908 8.243564 4.633838 6.233101 24 C 6.352020 5.065562 6.148516 2.970112 4.563818 25 N 5.302798 4.592584 4.573964 2.672542 2.645792 26 N 6.131292 4.874017 5.802264 2.518311 4.029603 27 N 8.631541 7.904300 7.510707 5.724216 5.183914 28 O 6.229918 6.216921 4.719599 4.710332 2.443741 6 7 8 9 10 6 H 0.000000 7 H 1.772833 0.000000 8 H 1.771623 1.771411 0.000000 9 H 3.786182 4.369472 3.133558 0.000000 10 H 2.610030 3.830960 2.584429 1.791776 0.000000 11 H 3.996758 5.101472 4.106376 1.787868 1.772381 12 H 5.048427 3.888277 4.739064 5.241363 5.883410 13 H 4.221178 2.755137 3.548422 4.826299 5.288827 14 C 7.497441 8.317192 8.061438 5.811434 6.207347 15 C 6.419042 7.426219 7.165805 5.188699 5.224299 16 C 7.468670 8.021329 7.790854 5.454400 6.208291 17 C 5.095246 6.044265 5.801968 4.029693 4.029162 18 C 6.378695 6.772028 6.563540 4.361911 5.246480 19 C 5.065835 5.642967 5.427690 3.495002 4.035848 20 C 3.360654 2.730984 3.194749 3.498849 3.931699 21 C 2.145963 2.122122 2.172830 2.760797 2.702888 22 C 4.364323 4.113239 4.323281 3.505386 4.268179 23 C 1.095811 1.094683 1.098853 3.394985 2.736865 24 C 3.164504 4.105016 3.052454 1.099290 1.092337 25 N 4.033844 4.359301 4.182374 2.690972 3.320964 26 N 2.719814 3.394201 3.017537 2.141283 2.091711 27 N 4.097221 2.872077 3.794075 4.717458 5.143886 28 O 5.546693 5.136266 5.468928 4.522781 5.451774 11 12 13 14 15 11 H 0.000000 12 H 6.123790 0.000000 13 H 5.976977 1.663751 0.000000 14 C 4.598931 7.528463 8.359751 0.000000 15 C 3.745393 7.246305 7.882557 1.395233 0.000000 16 C 4.640476 6.688297 7.632654 1.396598 2.409678 17 C 2.723712 6.054235 6.560633 2.422870 1.394590 18 C 3.864004 5.378154 6.261947 2.426981 2.795680 19 C 2.795614 4.982523 5.614863 2.800019 2.418937 20 C 4.245055 1.982986 2.036932 6.382456 5.849018 21 C 3.362387 3.289203 2.858141 6.310971 5.534814 22 C 3.949323 2.498737 3.236627 5.159299 4.851985 23 C 4.051159 4.185009 3.215522 7.554732 6.625954 24 C 1.091651 5.352777 5.014564 5.355324 4.519689 25 N 2.652933 3.832178 4.254209 4.216477 3.719539 26 N 2.102318 4.222273 4.129606 5.071107 4.237246 27 N 5.621692 1.017533 1.014419 7.570341 7.111630 28 O 4.947072 2.494733 3.725327 5.236451 5.228106 16 17 18 19 20 16 C 0.000000 17 C 2.788646 0.000000 18 C 1.393409 2.429009 0.000000 19 C 2.414707 1.401928 1.402816 0.000000 20 C 5.771026 4.524939 4.429954 3.625158 0.000000 21 C 5.945067 4.142350 4.684331 3.573482 1.356232 22 C 4.404273 3.665209 3.051917 2.507184 1.462429 23 C 7.322691 5.244314 6.109776 4.915862 2.572605 24 C 5.218735 3.300519 4.208827 3.078546 3.434693 25 N 3.705473 2.449299 2.433100 1.416545 2.273827 26 N 4.847555 2.852738 3.706875 2.447714 2.279119 27 N 6.866180 5.825010 5.528776 4.887476 1.397814 28 O 4.258782 4.260745 2.993690 2.989975 2.420945 21 22 23 24 25 21 C 0.000000 22 C 2.286699 0.000000 23 C 1.493377 3.754501 0.000000 24 C 2.447188 3.453481 3.054673 0.000000 25 N 2.255455 1.402309 3.680921 2.394647 0.000000 26 N 1.415862 2.316160 2.525027 1.473982 1.418144 27 N 2.504407 2.483784 3.213403 4.757139 3.601489 28 O 3.476086 1.227912 4.907283 4.571611 2.353577 26 27 28 26 N 0.000000 27 N 3.649785 0.000000 28 O 3.502657 2.939393 0.000000 Framework group C1[X(C11H13N3O)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -5.134660 -0.145031 -0.406448 2 1 0 -3.686605 -1.953541 -1.319878 3 1 0 -4.089293 1.779519 0.777008 4 1 0 -1.222756 -1.824496 -1.063742 5 1 0 -1.628934 1.883165 1.066181 6 1 0 3.032372 -2.446271 -0.953092 7 1 0 4.181367 -1.100909 -0.840184 8 1 0 3.725518 -2.001544 0.615479 9 1 0 1.016134 -1.583237 2.133189 10 1 0 1.332897 -2.911021 0.972538 11 1 0 -0.323751 -2.329223 1.214121 12 1 0 2.982494 2.570145 -0.387670 13 1 0 4.142622 1.485572 0.108183 14 6 0 -4.056365 -0.098425 -0.282977 15 6 0 -3.244674 -1.113482 -0.790412 16 6 0 -3.468377 0.980152 0.381424 17 6 0 -1.859416 -1.055589 -0.640117 18 6 0 -2.087661 1.045363 0.557376 19 6 0 -1.277868 0.022505 0.041732 20 6 0 2.270832 0.732041 -0.170540 21 6 0 2.231371 -0.623495 -0.152440 22 6 0 0.916126 1.235868 0.052234 23 6 0 3.347751 -1.598555 -0.334452 24 6 0 0.724014 -2.025956 1.170327 25 7 0 0.125282 0.090610 0.223752 26 7 0 0.907313 -1.080274 0.054661 27 7 0 3.315950 1.611997 -0.465990 28 8 0 0.532297 2.402247 0.050554 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2241964 0.4173889 0.3339399 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.10767 -14.39714 -14.39657 -14.33539 -10.27807 Alpha occ. eigenvalues -- -10.23201 -10.22752 -10.22649 -10.21499 -10.20203 Alpha occ. eigenvalues -- -10.18914 -10.18784 -10.18682 -10.18407 -10.18307 Alpha occ. eigenvalues -- -1.05495 -1.00161 -0.90753 -0.87643 -0.83345 Alpha occ. eigenvalues -- -0.79028 -0.75362 -0.74255 -0.70397 -0.68221 Alpha occ. eigenvalues -- -0.61859 -0.61225 -0.57547 -0.56434 -0.53316 Alpha occ. eigenvalues -- -0.50011 -0.49183 -0.48053 -0.46492 -0.45806 Alpha occ. eigenvalues -- -0.44380 -0.43496 -0.43073 -0.42133 -0.41955 Alpha occ. eigenvalues -- -0.41322 -0.40660 -0.39634 -0.38815 -0.36581 Alpha occ. eigenvalues -- -0.35707 -0.34357 -0.32439 -0.31841 -0.27230 Alpha occ. eigenvalues -- -0.25123 -0.24330 -0.21492 -0.19520 Alpha virt. eigenvalues -- -0.01863 0.00242 0.01615 0.07661 0.09190 Alpha virt. eigenvalues -- 0.10079 0.10683 0.12487 0.13803 0.14403 Alpha virt. eigenvalues -- 0.14682 0.15155 0.15434 0.16314 0.16955 Alpha virt. eigenvalues -- 0.17259 0.17588 0.19303 0.20033 0.20255 Alpha virt. eigenvalues -- 0.22697 0.24030 0.25323 0.28624 0.30615 Alpha virt. eigenvalues -- 0.31222 0.32031 0.35043 0.36352 0.37754 Alpha virt. eigenvalues -- 0.40549 0.45699 0.48085 0.49134 0.50891 Alpha virt. eigenvalues -- 0.51549 0.52622 0.53804 0.54303 0.55116 Alpha virt. eigenvalues -- 0.57047 0.57506 0.58115 0.59550 0.59956 Alpha virt. eigenvalues -- 0.60616 0.60710 0.61579 0.62152 0.62663 Alpha virt. eigenvalues -- 0.64203 0.65091 0.66418 0.67640 0.68917 Alpha virt. eigenvalues -- 0.69905 0.71303 0.71866 0.73802 0.75799 Alpha virt. eigenvalues -- 0.76482 0.78583 0.82296 0.83732 0.84230 Alpha virt. eigenvalues -- 0.84282 0.84616 0.86077 0.86975 0.87222 Alpha virt. eigenvalues -- 0.87763 0.89083 0.89337 0.89727 0.91395 Alpha virt. eigenvalues -- 0.92431 0.93265 0.94430 0.95364 0.96990 Alpha virt. eigenvalues -- 0.98675 0.98903 1.00528 1.01134 1.03213 Alpha virt. eigenvalues -- 1.04988 1.05694 1.07278 1.09024 1.11265 Alpha virt. eigenvalues -- 1.13838 1.16062 1.17071 1.17858 1.22225 Alpha virt. eigenvalues -- 1.24036 1.26662 1.28294 1.31583 1.35209 Alpha virt. eigenvalues -- 1.36792 1.38642 1.39706 1.41591 1.43824 Alpha virt. eigenvalues -- 1.44991 1.45400 1.48125 1.49582 1.51683 Alpha virt. eigenvalues -- 1.54870 1.56311 1.58804 1.63804 1.68808 Alpha virt. eigenvalues -- 1.72346 1.73766 1.76429 1.78085 1.79704 Alpha virt. eigenvalues -- 1.81315 1.81691 1.82324 1.83332 1.86876 Alpha virt. eigenvalues -- 1.87458 1.88616 1.93097 1.93691 1.95039 Alpha virt. eigenvalues -- 1.95582 1.98037 1.98752 2.00063 2.02767 Alpha virt. eigenvalues -- 2.06147 2.07537 2.09606 2.12014 2.13712 Alpha virt. eigenvalues -- 2.13873 2.15462 2.15914 2.17191 2.18585 Alpha virt. eigenvalues -- 2.19319 2.22836 2.25367 2.28341 2.29998 Alpha virt. eigenvalues -- 2.30776 2.31600 2.33359 2.35138 2.36069 Alpha virt. eigenvalues -- 2.39215 2.43727 2.45411 2.48660 2.51014 Alpha virt. eigenvalues -- 2.56043 2.59342 2.60907 2.63562 2.65184 Alpha virt. eigenvalues -- 2.66367 2.68793 2.72626 2.73646 2.75149 Alpha virt. eigenvalues -- 2.75244 2.76329 2.80914 2.88040 2.89797 Alpha virt. eigenvalues -- 2.94021 2.98198 3.06872 3.11281 3.19244 Alpha virt. eigenvalues -- 3.31365 3.43251 3.90973 4.04467 4.09437 Alpha virt. eigenvalues -- 4.12290 4.14798 4.15963 4.16940 4.24095 Alpha virt. eigenvalues -- 4.29723 4.31893 4.34176 4.40280 4.56844 Alpha virt. eigenvalues -- 4.69273 4.81343 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 H 0.127425 2 H 0.129797 3 H 0.133399 4 H 0.148060 5 H 0.168936 6 H 0.174274 7 H 0.180152 8 H 0.165593 9 H 0.156514 10 H 0.167255 11 H 0.178937 12 H 0.337074 13 H 0.316873 14 C -0.123852 15 C -0.142436 16 C -0.145718 17 C -0.162699 18 C -0.149276 19 C 0.294176 20 C 0.109955 21 C 0.331920 22 C 0.598002 23 C -0.538442 24 C -0.311281 25 N -0.438730 26 N -0.345419 27 N -0.810292 28 O -0.550195 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.003572 15 C -0.012640 16 C -0.012319 17 C -0.014639 18 C 0.019660 19 C 0.294176 20 C 0.109955 21 C 0.331920 22 C 0.598002 23 C -0.018423 24 C 0.191425 25 N -0.438730 26 N -0.345419 27 N -0.156345 28 O -0.550195 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 3330.3555 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7289 Y= -3.4851 Z= 1.7300 Tot= 4.2577 1\1\GINC-CHIANINA\FOpt\RB3LYP\6-31G(d)\C11H13N3O1\MILO\16-May-2006\0\\ #T B3LYP/6-31G* OPT=GDIIS\\4_aminoantipyrine_149712\\0,1\H,2.626732548 4,4.4231641128,-0.294721893\H,3.7665958504,2.2275866477,-0.0082303693\ H,0.1458160026,4.4983456684,-0.486175099\H,2.4343744172,0.1380800968,0 .1011078035\H,-1.17803871,2.4030167296,-0.4173929039\H,0.9368032344,-3 .8915396203,0.2573360553\H,-0.7000124879,-4.2700904427,0.8234382406\H, -0.3663141082,-4.1589967659,-0.9127071408\H,-0.0722993143,-1.443962710 3,-2.4493686992\H,1.303843088,-2.4408609839,-1.881138196\H,1.502712050 2,-0.689460613,-2.0665638675\H,-3.2431435076,-1.4700575423,1.723993177 3\H,-3.1146825741,-2.9526600061,0.9800481576\C,2.0469128713,3.50511281 52,-0.2611364071\C,2.6850448177,2.2741955556,-0.1052369173\C,0.6550891 535,3.5454682864,-0.3692332014\C,1.9450991839,1.0931500477,-0.05529541 31\C,-0.0989452773,2.3740664913,-0.340290436\C,0.5495516248,1.14048370 12,-0.1802322247\C,-1.5492751032,-1.6768250854,0.713899273\C,-0.464622 5649,-2.2695542738,0.155719115\C,-1.4190810639,-0.2294053031,0.5504243 642\C,-0.1289908534,-3.722031559,0.067199348\C,0.8011042328,-1.4761095 358,-1.7826076308\N,-0.2194852307,-0.0488185933,-0.1530155281\N,0.4189 321306,-1.2963311881,-0.3704295339\N,-2.6048576367,-2.2155030134,1.455 1521027\O,-2.1669791825,0.6500872688,0.9686457789\\Version=IA64L-G03Re vC.02\State=1-A\HF=-666.4514619\RMSD=5.736e-09\RMSF=1.890e-05\Dipole=0 .5002232,-1.1764165,-1.082503\PG=C01 [X(C11H13N3O1)]\\@ ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 1 hours 47 minutes 35.0 seconds. File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 28 Scr= 1 Normal termination of Gaussian 03 at Tue May 16 13:14:53 2006. Initial command: /usr2/g03/l1.exe /chianina/data/milo/scratch/Gau-13659.inp -scrdir=/chianina/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 19533. 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 16-May-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 ------------------------------------------------- ------------------------ 4_aminoantipyrine_149712 ------------------------ Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 H,0,2.6267325484,4.4231641128,-0.294721893 H,0,3.7665958504,2.2275866477,-0.0082303693 H,0,0.1458160026,4.4983456684,-0.486175099 H,0,2.4343744172,0.1380800968,0.1011078035 H,0,-1.17803871,2.4030167296,-0.4173929039 H,0,0.9368032344,-3.8915396203,0.2573360553 H,0,-0.7000124879,-4.2700904427,0.8234382406 H,0,-0.3663141082,-4.1589967659,-0.9127071408 H,0,-0.0722993143,-1.4439627103,-2.4493686992 H,0,1.303843088,-2.4408609839,-1.881138196 H,0,1.5027120502,-0.689460613,-2.0665638675 H,0,-3.2431435076,-1.4700575423,1.7239931773 H,0,-3.1146825741,-2.9526600061,0.9800481576 C,0,2.0469128713,3.5051128152,-0.2611364071 C,0,2.6850448177,2.2741955556,-0.1052369173 C,0,0.6550891535,3.5454682864,-0.3692332014 C,0,1.9450991839,1.0931500477,-0.0552954131 C,0,-0.0989452773,2.3740664913,-0.340290436 C,0,0.5495516248,1.1404837012,-0.1802322247 C,0,-1.5492751032,-1.6768250854,0.713899273 C,0,-0.4646225649,-2.2695542738,0.155719115 C,0,-1.4190810639,-0.2294053031,0.5504243642 C,0,-0.1289908534,-3.722031559,0.067199348 C,0,0.8011042328,-1.4761095358,-1.7826076308 N,0,-0.2194852307,-0.0488185933,-0.1530155281 N,0,0.4189321306,-1.2963311881,-0.3704295339 N,0,-2.6048576367,-2.2155030134,1.4551521027 O,0,-2.1669791825,0.6500872688,0.9686457789 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.490367 0.000000 3 H 2.489428 4.300561 0.000000 4 H 4.307624 2.480485 4.959266 0.000000 5 H 4.309562 4.964635 2.479461 4.295150 0.000000 6 H 8.502642 6.746996 8.459825 4.301739 6.674523 7 H 9.374977 7.928560 8.905952 5.456932 6.804302 8 H 9.110089 7.660775 8.682959 5.228436 6.630555 9 H 6.808117 5.846071 6.262007 3.910397 4.488968 10 H 7.168096 5.600655 7.172136 3.443594 5.636084 11 H 5.526462 4.227419 5.590360 2.500324 4.412438 12 H 8.559247 8.112313 7.210529 6.119973 4.883738 13 H 9.433540 8.669697 8.264269 6.412273 5.864018 14 C 1.086341 2.157161 2.156693 3.408556 3.411648 15 C 2.158094 1.086892 3.397005 2.160649 3.877815 16 C 2.159463 3.398324 1.086743 3.872644 2.160526 17 C 3.407483 2.146395 3.875362 1.084440 3.406003 18 C 3.410307 3.882541 2.143304 3.407664 1.082232 19 C 3.886358 3.400110 3.395856 2.153258 2.152859 20 C 7.460980 6.635088 6.515078 4.420278 4.250029 21 C 7.385923 6.176922 6.825623 3.768802 4.761338 22 C 6.223285 5.765427 5.086754 3.896928 2.815034 23 C 8.606347 7.111908 8.243564 4.633838 6.233101 24 C 6.352020 5.065562 6.148516 2.970112 4.563818 25 N 5.302798 4.592584 4.573964 2.672542 2.645792 26 N 6.131292 4.874017 5.802264 2.518311 4.029603 27 N 8.631541 7.904300 7.510707 5.724216 5.183914 28 O 6.229918 6.216921 4.719599 4.710332 2.443741 6 7 8 9 10 6 H 0.000000 7 H 1.772833 0.000000 8 H 1.771623 1.771411 0.000000 9 H 3.786182 4.369472 3.133558 0.000000 10 H 2.610030 3.830960 2.584429 1.791776 0.000000 11 H 3.996758 5.101472 4.106376 1.787868 1.772381 12 H 5.048427 3.888277 4.739064 5.241363 5.883410 13 H 4.221178 2.755137 3.548422 4.826299 5.288827 14 C 7.497441 8.317192 8.061438 5.811434 6.207347 15 C 6.419042 7.426219 7.165805 5.188699 5.224299 16 C 7.468670 8.021329 7.790854 5.454400 6.208291 17 C 5.095246 6.044265 5.801968 4.029693 4.029162 18 C 6.378695 6.772028 6.563540 4.361911 5.246480 19 C 5.065835 5.642967 5.427690 3.495002 4.035848 20 C 3.360654 2.730984 3.194749 3.498849 3.931699 21 C 2.145963 2.122122 2.172830 2.760797 2.702888 22 C 4.364323 4.113239 4.323281 3.505386 4.268179 23 C 1.095811 1.094683 1.098853 3.394985 2.736865 24 C 3.164504 4.105016 3.052454 1.099290 1.092337 25 N 4.033844 4.359301 4.182374 2.690972 3.320964 26 N 2.719814 3.394201 3.017537 2.141283 2.091711 27 N 4.097221 2.872077 3.794075 4.717458 5.143886 28 O 5.546693 5.136266 5.468928 4.522781 5.451774 11 12 13 14 15 11 H 0.000000 12 H 6.123790 0.000000 13 H 5.976977 1.663751 0.000000 14 C 4.598931 7.528463 8.359751 0.000000 15 C 3.745393 7.246305 7.882557 1.395233 0.000000 16 C 4.640476 6.688297 7.632654 1.396598 2.409678 17 C 2.723712 6.054235 6.560633 2.422870 1.394590 18 C 3.864004 5.378154 6.261947 2.426981 2.795680 19 C 2.795614 4.982523 5.614863 2.800019 2.418937 20 C 4.245055 1.982986 2.036932 6.382456 5.849018 21 C 3.362387 3.289203 2.858141 6.310971 5.534814 22 C 3.949323 2.498737 3.236627 5.159299 4.851985 23 C 4.051159 4.185009 3.215522 7.554732 6.625954 24 C 1.091651 5.352777 5.014564 5.355324 4.519689 25 N 2.652933 3.832178 4.254209 4.216477 3.719539 26 N 2.102318 4.222273 4.129606 5.071107 4.237246 27 N 5.621692 1.017533 1.014419 7.570341 7.111630 28 O 4.947072 2.494733 3.725327 5.236451 5.228106 16 17 18 19 20 16 C 0.000000 17 C 2.788646 0.000000 18 C 1.393409 2.429009 0.000000 19 C 2.414707 1.401928 1.402816 0.000000 20 C 5.771026 4.524939 4.429954 3.625158 0.000000 21 C 5.945067 4.142350 4.684331 3.573482 1.356232 22 C 4.404273 3.665209 3.051917 2.507184 1.462429 23 C 7.322691 5.244314 6.109776 4.915862 2.572605 24 C 5.218735 3.300519 4.208827 3.078546 3.434693 25 N 3.705473 2.449299 2.433100 1.416545 2.273827 26 N 4.847555 2.852738 3.706875 2.447714 2.279119 27 N 6.866180 5.825010 5.528776 4.887476 1.397814 28 O 4.258782 4.260745 2.993690 2.989975 2.420945 21 22 23 24 25 21 C 0.000000 22 C 2.286699 0.000000 23 C 1.493377 3.754501 0.000000 24 C 2.447188 3.453481 3.054673 0.000000 25 N 2.255455 1.402309 3.680921 2.394647 0.000000 26 N 1.415862 2.316160 2.525027 1.473982 1.418144 27 N 2.504407 2.483784 3.213403 4.757139 3.601489 28 O 3.476086 1.227912 4.907283 4.571611 2.353577 26 27 28 26 N 0.000000 27 N 3.649785 0.000000 28 O 3.502657 2.939393 0.000000 Framework group C1[X(C11H13N3O)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -5.134660 -0.145031 -0.406448 2 1 0 -3.686605 -1.953541 -1.319878 3 1 0 -4.089293 1.779519 0.777008 4 1 0 -1.222756 -1.824496 -1.063742 5 1 0 -1.628934 1.883165 1.066181 6 1 0 3.032372 -2.446271 -0.953092 7 1 0 4.181367 -1.100909 -0.840184 8 1 0 3.725518 -2.001544 0.615479 9 1 0 1.016134 -1.583237 2.133189 10 1 0 1.332897 -2.911021 0.972538 11 1 0 -0.323751 -2.329223 1.214121 12 1 0 2.982494 2.570145 -0.387670 13 1 0 4.142622 1.485572 0.108183 14 6 0 -4.056365 -0.098425 -0.282977 15 6 0 -3.244674 -1.113482 -0.790412 16 6 0 -3.468377 0.980152 0.381424 17 6 0 -1.859416 -1.055589 -0.640117 18 6 0 -2.087661 1.045363 0.557376 19 6 0 -1.277868 0.022505 0.041732 20 6 0 2.270832 0.732041 -0.170540 21 6 0 2.231371 -0.623495 -0.152440 22 6 0 0.916126 1.235868 0.052234 23 6 0 3.347751 -1.598555 -0.334452 24 6 0 0.724014 -2.025956 1.170327 25 7 0 0.125282 0.090610 0.223752 26 7 0 0.907313 -1.080274 0.054661 27 7 0 3.315950 1.611997 -0.465990 28 8 0 0.532297 2.402247 0.050554 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2241964 0.4173889 0.3339399 200 basis functions, 303 primitive gaussians, 200 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 980.0796558652 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) SCF Done: E(RPBE+HF-PBE) = -662.086254305 A.U. after 12 cycles Convg = 0.7270D-08 -V/T = 2.0087 S**2 = 0.0000 NROrb= 200 NOA= 54 NOB= 54 NVA= 146 NVB= 146 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 H Isotropic = 24.8447 Anisotropy = 3.1073 XX= 26.8889 YX= -0.2141 ZX= 0.4752 XY= -0.0914 YY= 25.0786 ZY= 1.9091 XZ= 0.2146 YZ= 1.8513 ZZ= 22.5666 Eigenvalues: 21.5351 26.0828 26.9162 2 H Isotropic = 24.6236 Anisotropy = 4.0981 XX= 27.1554 YX= 0.0427 ZX= 0.8121 XY= 0.0635 YY= 24.6391 ZY= 2.0165 XZ= 0.8860 YZ= 1.7953 ZZ= 22.0763 Eigenvalues: 20.9756 25.5395 27.3557 3 H Isotropic = 24.6391 Anisotropy = 3.6878 XX= 27.0275 YX= -0.2735 ZX= 0.3998 XY= -0.5153 YY= 24.8451 ZY= 1.8914 XZ= 0.3766 YZ= 1.8098 ZZ= 22.0448 Eigenvalues: 21.0783 25.7414 27.0977 4 H Isotropic = 24.6365 Anisotropy = 9.1304 XX= 28.3703 YX= 1.5450 ZX= 2.7779 XY= 1.0861 YY= 23.7479 ZY= 3.3055 XZ= 3.7476 YZ= 3.5356 ZZ= 21.7911 Eigenvalues: 18.8178 24.3682 30.7234 5 H Isotropic = 23.8186 Anisotropy = 8.2678 XX= 28.3555 YX= -0.9661 ZX= -1.2608 XY= -0.9494 YY= 23.6425 ZY= 2.5090 XZ= -2.8793 YZ= 3.6221 ZZ= 19.4578 Eigenvalues: 17.6523 24.4730 29.3305 6 H Isotropic = 29.8675 Anisotropy = 11.6386 XX= 28.1669 YX= -0.8342 ZX= -1.1882 XY= -0.4121 YY= 33.3184 ZY= 5.7404 XZ= -0.5567 YZ= 6.8307 ZZ= 28.1172 Eigenvalues: 23.8814 28.0945 37.6265 7 H Isotropic = 29.5579 Anisotropy = 10.1301 XX= 33.7462 YX= 1.2121 ZX= -4.7044 XY= 0.4325 YY= 28.8996 ZY= -0.5662 XZ= -5.1293 YZ= -1.2371 ZZ= 26.0280 Eigenvalues: 23.5975 28.7649 36.3113 8 H Isotropic = 30.1061 Anisotropy = 10.8099 XX= 30.7813 YX= -3.9070 ZX= 2.8690 XY= -3.5716 YY= 28.4782 ZY= -3.2825 XZ= 3.5563 YZ= -4.2254 ZZ= 31.0589 Eigenvalues: 25.2982 27.7074 37.3127 9 H Isotropic = 29.9325 Anisotropy = 11.0542 XX= 26.1727 YX= -0.2358 ZX= 0.9184 XY= -0.4351 YY= 26.8482 ZY= -1.7043 XZ= 2.0525 YZ= -1.9030 ZZ= 36.7765 Eigenvalues: 25.9557 26.5397 37.3019 10 H Isotropic = 28.9696 Anisotropy = 10.0337 XX= 27.6998 YX= -2.1287 ZX= -1.7514 XY= -3.1073 YY= 34.2688 ZY= -1.6421 XZ= -0.6213 YZ= -3.8601 ZZ= 24.9403 Eigenvalues: 23.3366 27.9135 35.6587 11 H Isotropic = 28.4630 Anisotropy = 7.6364 XX= 31.3202 YX= 2.2833 ZX= -0.0379 XY= 2.3718 YY= 28.9917 ZY= -3.2460 XZ= 0.6153 YZ= -5.8489 ZZ= 25.0771 Eigenvalues: 21.8315 30.0036 33.5539 12 H Isotropic = 29.3658 Anisotropy = 14.6108 XX= 28.4965 YX= -0.9461 ZX= -0.1063 XY= -1.9039 YY= 38.8086 ZY= -1.1579 XZ= -0.3633 YZ= -1.6958 ZZ= 20.7923 Eigenvalues: 20.6645 28.3266 39.1064 13 H Isotropic = 30.6538 Anisotropy = 16.2766 XX= 38.1078 YX= 0.1366 ZX= 5.7660 XY= 2.2914 YY= 28.4087 ZY= -0.1900 XZ= 8.7721 YZ= 0.0548 ZZ= 25.4450 Eigenvalues: 22.0857 28.3709 41.5049 14 C Isotropic = 95.6429 Anisotropy = 154.6736 XX= 9.1793 YX= 1.0225 ZX= -16.1614 XY= 3.4416 YY= 109.7303 ZY= -50.5410 XZ= -19.3219 YZ= -50.7879 ZZ= 168.0193 Eigenvalues: 7.0936 81.0766 198.7587 15 C Isotropic = 91.6685 Anisotropy = 157.1782 XX= 65.6949 YX= -19.2138 ZX= -22.5532 XY= -20.4447 YY= 64.2668 ZY= -78.5193 XZ= -21.6222 YZ= -85.1409 ZZ= 145.0438 Eigenvalues: 0.8123 77.7392 196.4540 16 C Isotropic = 91.0868 Anisotropy = 159.2403 XX= 52.7590 YX= 36.1544 ZX= 7.4283 XY= 36.7915 YY= 65.2279 ZY= -71.9199 XZ= 5.1201 YZ= -74.3756 ZZ= 155.2735 Eigenvalues: 0.6361 75.3773 197.2470 17 C Isotropic = 100.1523 Anisotropy = 137.9218 XX= 69.5305 YX= 27.8097 ZX= 7.6510 XY= 16.7850 YY= 80.0119 ZY= -63.2488 XZ= 16.1646 YZ= -72.6040 ZZ= 150.9144 Eigenvalues: 24.6451 83.7116 192.1002 18 C Isotropic = 97.2763 Anisotropy = 148.5809 XX= 71.1218 YX= -8.2436 ZX= -20.4033 XY= -10.8460 YY= 75.0014 ZY= -68.0749 XZ= -21.4677 YZ= -85.8911 ZZ= 145.7057 Eigenvalues: 18.4263 77.0724 196.3302 19 C Isotropic = 84.1681 Anisotropy = 115.8447 XX= 8.5202 YX= 1.0792 ZX= -14.1293 XY= -2.7578 YY= 97.9954 ZY= -33.6040 XZ= -12.4043 YZ= -26.6722 ZZ= 145.9887 Eigenvalues: 7.0892 84.0172 161.3980 20 C Isotropic = 96.4543 Anisotropy = 86.4687 XX= 42.7319 YX= 7.5784 ZX= 17.1524 XY= 8.2470 YY= 95.3425 ZY= 2.6834 XZ= 10.3179 YZ= 11.4945 ZZ= 151.2885 Eigenvalues: 40.1305 95.1323 154.1001 21 C Isotropic = 87.3768 Anisotropy = 90.6565 XX= 31.0213 YX= 18.5813 ZX= 20.6466 XY= -0.8384 YY= 86.8718 ZY= 4.8050 XZ= 18.5292 YZ= 0.6103 ZZ= 144.2372 Eigenvalues: 26.5828 87.7331 147.8145 22 C Isotropic = 63.1294 Anisotropy = 64.3800 XX= 6.9372 YX= -33.6607 ZX= 17.4030 XY= -47.5291 YY= 84.6037 ZY= 6.8552 XZ= 19.7108 YZ= -1.1997 ZZ= 97.8475 Eigenvalues: -13.3827 96.7216 106.0494 23 C Isotropic = 193.4055 Anisotropy = 21.1113 XX= 195.0907 YX= -11.7378 ZX= -4.0327 XY= -12.2779 YY= 191.8428 ZY= 5.0373 XZ= -0.9137 YZ= 4.9730 ZZ= 193.2830 Eigenvalues: 180.9424 191.7944 207.4797 24 C Isotropic = 169.7370 Anisotropy = 51.0545 XX= 147.0716 YX= 4.6708 ZX= -3.9363 XY= 4.2902 YY= 176.0356 ZY= -20.4277 XZ= -2.2316 YZ= -22.8690 ZZ= 186.1040 Eigenvalues: 146.3929 159.0448 203.7734 25 N Isotropic = 109.7567 Anisotropy = 71.1369 XX= 85.9319 YX= 4.7151 ZX= 2.5092 XY= 57.5980 YY= 88.2462 ZY= 3.7317 XZ= 21.3092 YZ= -9.4746 ZZ= 155.0920 Eigenvalues: 54.7907 117.2981 157.1813 26 N Isotropic = 163.5204 Anisotropy = 63.2284 XX= 182.3268 YX= -43.3839 ZX= 5.0505 XY= -28.8044 YY= 142.8226 ZY= 20.9315 XZ= -17.5985 YZ= -7.3582 ZZ= 165.4118 Eigenvalues: 121.2681 163.6203 205.6727 27 N Isotropic = 242.3209 Anisotropy = 31.2983 XX= 247.0102 YX= 16.3239 ZX= 3.2419 XY= 22.6989 YY= 233.8738 ZY= -0.7912 XZ= 6.6228 YZ= -30.0987 ZZ= 246.0788 Eigenvalues: 212.6327 251.1436 263.1865 28 O Isotropic = 32.5500 Anisotropy = 532.6104 XX= -65.4786 YX= 17.8246 ZX= 83.8583 XY= 17.8400 YY= -199.7050 ZY= 41.9097 XZ= 126.6477 YZ= -78.4527 ZZ= 362.8337 Eigenvalues: -204.0776 -85.8959 387.6237 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.08345 -14.39453 -14.39291 -14.31786 -10.27484 Alpha occ. eigenvalues -- -10.23132 -10.22351 -10.21776 -10.20978 -10.19185 Alpha occ. eigenvalues -- -10.18393 -10.18244 -10.18175 -10.17862 -10.17810 Alpha occ. eigenvalues -- -1.10202 -1.05122 -0.93929 -0.91295 -0.87100 Alpha occ. eigenvalues -- -0.82260 -0.78327 -0.77286 -0.73272 -0.70617 Alpha occ. eigenvalues -- -0.64737 -0.63944 -0.60111 -0.59042 -0.55736 Alpha occ. eigenvalues -- -0.52115 -0.51049 -0.49840 -0.48245 -0.47286 Alpha occ. eigenvalues -- -0.46916 -0.45009 -0.44590 -0.43796 -0.43462 Alpha occ. eigenvalues -- -0.42909 -0.41823 -0.41178 -0.39962 -0.38695 Alpha occ. eigenvalues -- -0.37296 -0.35795 -0.33606 -0.33080 -0.28448 Alpha occ. eigenvalues -- -0.26535 -0.25530 -0.22572 -0.19662 Alpha virt. eigenvalues -- -0.01089 0.00847 0.02446 0.11113 0.11539 Alpha virt. eigenvalues -- 0.12533 0.13140 0.14209 0.16472 0.17065 Alpha virt. eigenvalues -- 0.17824 0.18396 0.18639 0.18726 0.19788 Alpha virt. eigenvalues -- 0.20268 0.21137 0.22684 0.22863 0.23444 Alpha virt. eigenvalues -- 0.25458 0.26546 0.27768 0.31922 0.33348 Alpha virt. eigenvalues -- 0.34392 0.35013 0.38774 0.39944 0.44234 Alpha virt. eigenvalues -- 0.47543 0.55629 0.58664 0.59476 0.64541 Alpha virt. eigenvalues -- 0.67862 0.68335 0.70300 0.70616 0.72147 Alpha virt. eigenvalues -- 0.72807 0.73143 0.74542 0.76270 0.77659 Alpha virt. eigenvalues -- 0.79341 0.80636 0.81486 0.82159 0.83600 Alpha virt. eigenvalues -- 0.84447 0.84692 0.86025 0.86938 0.88621 Alpha virt. eigenvalues -- 0.89100 0.89863 0.91982 0.95088 0.97380 Alpha virt. eigenvalues -- 0.97727 0.99231 1.02934 1.03491 1.04532 Alpha virt. eigenvalues -- 1.05749 1.07695 1.08298 1.09005 1.10225 Alpha virt. eigenvalues -- 1.12609 1.13224 1.15725 1.16997 1.18690 Alpha virt. eigenvalues -- 1.21825 1.25544 1.28838 1.29542 1.31555 Alpha virt. eigenvalues -- 1.32874 1.35047 1.37696 1.38146 1.46590 Alpha virt. eigenvalues -- 1.47037 1.49112 1.51116 1.53990 1.55973 Alpha virt. eigenvalues -- 1.56714 1.59849 1.63402 1.66456 1.70725 Alpha virt. eigenvalues -- 1.78015 1.81172 1.85969 1.88280 1.93868 Alpha virt. eigenvalues -- 1.94711 1.99180 2.00742 2.01834 2.03569 Alpha virt. eigenvalues -- 2.03668 2.04255 2.06375 2.06743 2.10627 Alpha virt. eigenvalues -- 2.11986 2.15130 2.16479 2.19251 2.24361 Alpha virt. eigenvalues -- 2.29444 2.30779 2.33661 2.34936 2.35764 Alpha virt. eigenvalues -- 2.37692 2.41060 2.42230 2.43337 2.47712 Alpha virt. eigenvalues -- 2.50921 2.54173 2.59539 2.61259 2.65147 Alpha virt. eigenvalues -- 2.65710 2.68582 2.69152 2.70859 2.71898 Alpha virt. eigenvalues -- 2.73146 2.79689 2.82789 2.89383 2.92369 Alpha virt. eigenvalues -- 2.94223 2.97899 3.02569 3.04418 3.14182 Alpha virt. eigenvalues -- 3.62027 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 H 0.146528 2 H 0.149658 3 H 0.153329 4 H 0.163521 5 H 0.178626 6 H 0.178598 7 H 0.178067 8 H 0.165636 9 H 0.156906 10 H 0.167085 11 H 0.182959 12 H 0.226699 13 H 0.208398 14 C -0.151683 15 C -0.146761 16 C -0.148044 17 C -0.137679 18 C -0.125678 19 C 0.285681 20 C 0.037601 21 C 0.331346 22 C 0.744336 23 C -0.424540 24 C -0.227230 25 N -0.656031 26 N -0.470771 27 N -0.621410 28 O -0.545148 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C -0.005156 15 C 0.002897 16 C 0.005285 17 C 0.025843 18 C 0.052948 19 C 0.285681 20 C 0.037601 21 C 0.331346 22 C 0.744336 23 C 0.097760 24 C 0.279720 25 N -0.656031 26 N -0.470771 27 N -0.186313 28 O -0.545148 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 3329.9083 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9218 Y= -3.3179 Z= 1.9201 Tot= 4.2882 1\1\GINC-CHIANINA\SP\RPBE1PBE\3-21G**\C11H13N3O1\MILO\16-May-2006\0\\# T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\4_aminoantipyrine_14 9712\\0,1\H,0,2.6267325484,4.4231641128,-0.294721893\H,0,3.7665958504, 2.2275866477,-0.0082303693\H,0,0.1458160026,4.4983456684,-0.486175099\ H,0,2.4343744172,0.1380800968,0.1011078035\H,0,-1.17803871,2.403016729 6,-0.4173929039\H,0,0.9368032344,-3.8915396203,0.2573360553\H,0,-0.700 0124879,-4.2700904427,0.8234382406\H,0,-0.3663141082,-4.1589967659,-0. 9127071408\H,0,-0.0722993143,-1.4439627103,-2.4493686992\H,0,1.3038430 88,-2.4408609839,-1.881138196\H,0,1.5027120502,-0.689460613,-2.0665638 675\H,0,-3.2431435076,-1.4700575423,1.7239931773\H,0,-3.1146825741,-2. 9526600061,0.9800481576\C,0,2.0469128713,3.5051128152,-0.2611364071\C, 0,2.6850448177,2.2741955556,-0.1052369173\C,0,0.6550891535,3.545468286 4,-0.3692332014\C,0,1.9450991839,1.0931500477,-0.0552954131\C,0,-0.098 9452773,2.3740664913,-0.340290436\C,0,0.5495516248,1.1404837012,-0.180 2322247\C,0,-1.5492751032,-1.6768250854,0.713899273\C,0,-0.4646225649, -2.2695542738,0.155719115\C,0,-1.4190810639,-0.2294053031,0.5504243642 \C,0,-0.1289908534,-3.722031559,0.067199348\C,0,0.8011042328,-1.476109 5358,-1.7826076308\N,0,-0.2194852307,-0.0488185933,-0.1530155281\N,0,0 .4189321306,-1.2963311881,-0.3704295339\N,0,-2.6048576367,-2.215503013 4,1.4551521027\O,0,-2.1669791825,0.6500872688,0.9686457789\\Version=IA 64L-G03RevC.02\State=1-A\HF=-662.0862543\RMSD=7.270e-09\Dipole=0.38318 96,-1.2062422,-1.1155497\PG=C01 [X(C11H13N3O1)]\\@ In the beginning the Universe was created. This has made a lot of people very angry and been widely regarded as a bad move. -D.Adams Job cpu time: 0 days 0 hours 1 minutes 11.5 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 28 Scr= 1 Normal termination of Gaussian 03 at Tue May 16 13:16:54 2006.