Entering Link 1 = C:\G09W\l1.exe PID= 3560. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 12-Mar-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=2GB %chk=H:\3rdyearlabsmod3\Diels_Alder\Cyclohexene\Cyclohexene_CN_maleic_anhydride_ TS_HF_3_21G_opt_freq.chk --------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g --------------------------------------- 1/5=1,10=4,11=1,18=20,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------------------- Cyclohexene CN TS HF 3-21G optimisation frequency ------------------------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.71062 -1.28088 0.14397 H 1.16944 -2.15072 0.56549 C -0.68723 -1.27523 0.1439 H -1.15313 -2.14139 0.56532 C 1.58581 -0.27158 -0.272 H 1.77466 -0.30498 -1.32462 C -1.55409 -0.25881 -0.27213 H -1.74313 -0.29074 -1.3248 C -2.86392 -0.49607 0.50248 N -3.83903 -0.67238 1.07932 C 2.89341 -0.51965 0.50275 N 3.86691 -0.70275 1.08037 C 1.11445 2.78503 -0.95699 C -1.05711 2.79377 -0.95757 O 0.03067 3.23686 -1.74751 O -2.24205 3.1545 -1.17987 O 2.30233 3.13636 -1.17854 C 0.73647 1.82687 0.19388 H 1.1455 2.18526 1.11536 C -0.68741 1.83268 0.19367 H -1.0937 2.19447 1.11502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3979 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3992 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.07 calculate D2E/DX2 analytically ! ! R5 R(3,7) 1.3992 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.07 calculate D2E/DX2 analytically ! ! R7 R(5,11) 1.54 calculate D2E/DX2 analytically ! ! R8 R(5,18) 2.3113 calculate D2E/DX2 analytically ! ! R9 R(5,19) 2.8556 calculate D2E/DX2 analytically ! ! R10 R(6,18) 2.8158 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.07 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.5401 calculate D2E/DX2 analytically ! ! R13 R(7,20) 2.3114 calculate D2E/DX2 analytically ! ! R14 R(7,21) 2.8556 calculate D2E/DX2 analytically ! ! R15 R(8,20) 2.8159 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.1466 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.1467 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.4155 calculate D2E/DX2 analytically ! ! R19 R(13,17) 1.2584 calculate D2E/DX2 analytically ! ! R20 R(13,18) 1.5445 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.4155 calculate D2E/DX2 analytically ! ! R22 R(14,16) 1.2584 calculate D2E/DX2 analytically ! ! R23 R(14,20) 1.5446 calculate D2E/DX2 analytically ! ! R24 R(18,19) 1.07 calculate D2E/DX2 analytically ! ! R25 R(18,20) 1.4239 calculate D2E/DX2 analytically ! ! R26 R(20,21) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 115.602 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 115.8064 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 128.5044 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 115.6028 calculate D2E/DX2 analytically ! ! A5 A(1,3,7) 128.499 calculate D2E/DX2 analytically ! ! A6 A(4,3,7) 115.8109 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 112.357 calculate D2E/DX2 analytically ! ! A8 A(1,5,11) 105.3878 calculate D2E/DX2 analytically ! ! A9 A(1,5,18) 111.417 calculate D2E/DX2 analytically ! ! A10 A(1,5,19) 112.3172 calculate D2E/DX2 analytically ! ! A11 A(6,5,11) 109.8789 calculate D2E/DX2 analytically ! ! A12 A(6,5,19) 122.1427 calculate D2E/DX2 analytically ! ! A13 A(11,5,18) 110.9078 calculate D2E/DX2 analytically ! ! A14 A(11,5,19) 91.4378 calculate D2E/DX2 analytically ! ! A15 A(3,7,8) 112.3528 calculate D2E/DX2 analytically ! ! A16 A(3,7,9) 105.3938 calculate D2E/DX2 analytically ! ! A17 A(3,7,20) 111.4144 calculate D2E/DX2 analytically ! ! A18 A(3,7,21) 112.3197 calculate D2E/DX2 analytically ! ! A19 A(8,7,9) 109.8746 calculate D2E/DX2 analytically ! ! A20 A(8,7,21) 122.1418 calculate D2E/DX2 analytically ! ! A21 A(9,7,20) 110.9126 calculate D2E/DX2 analytically ! ! A22 A(9,7,21) 91.4412 calculate D2E/DX2 analytically ! ! A23 A(15,13,17) 122.3649 calculate D2E/DX2 analytically ! ! A24 A(15,13,18) 115.2639 calculate D2E/DX2 analytically ! ! A25 A(17,13,18) 122.371 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 122.364 calculate D2E/DX2 analytically ! ! A27 A(15,14,20) 115.2639 calculate D2E/DX2 analytically ! ! A28 A(16,14,20) 122.3719 calculate D2E/DX2 analytically ! ! A29 A(13,15,14) 100.1839 calculate D2E/DX2 analytically ! ! A30 A(5,18,13) 108.852 calculate D2E/DX2 analytically ! ! A31 A(5,18,20) 111.7865 calculate D2E/DX2 analytically ! ! A32 A(6,18,13) 88.7172 calculate D2E/DX2 analytically ! ! A33 A(6,18,19) 125.2457 calculate D2E/DX2 analytically ! ! A34 A(6,18,20) 111.8214 calculate D2E/DX2 analytically ! ! A35 A(13,18,19) 109.8999 calculate D2E/DX2 analytically ! ! A36 A(13,18,20) 104.0095 calculate D2E/DX2 analytically ! ! A37 A(19,18,20) 112.3977 calculate D2E/DX2 analytically ! ! A38 A(7,20,14) 108.8495 calculate D2E/DX2 analytically ! ! A39 A(7,20,18) 111.7958 calculate D2E/DX2 analytically ! ! A40 A(8,20,14) 88.7136 calculate D2E/DX2 analytically ! ! A41 A(8,20,18) 111.8338 calculate D2E/DX2 analytically ! ! A42 A(8,20,21) 125.237 calculate D2E/DX2 analytically ! ! A43 A(14,20,18) 104.0051 calculate D2E/DX2 analytically ! ! A44 A(14,20,21) 109.9087 calculate D2E/DX2 analytically ! ! A45 A(18,20,21) 112.3938 calculate D2E/DX2 analytically ! ! A46 L(7,9,10,16,-1) 179.9862 calculate D2E/DX2 analytically ! ! A47 L(5,11,12,17,-1) 179.9345 calculate D2E/DX2 analytically ! ! A48 L(7,9,10,16,-2) 180.0143 calculate D2E/DX2 analytically ! ! A49 L(5,11,12,17,-2) 179.9322 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.0039 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,7) 176.4255 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) -176.4328 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,7) -0.0035 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) 98.3508 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,11) -21.2884 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,18) -141.6555 calculate D2E/DX2 analytically ! ! D8 D(2,1,5,19) -119.4001 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,6) -85.2264 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,11) 155.1345 calculate D2E/DX2 analytically ! ! D11 D(3,1,5,18) 34.7673 calculate D2E/DX2 analytically ! ! D12 D(3,1,5,19) 57.0228 calculate D2E/DX2 analytically ! ! D13 D(1,3,7,8) 85.2339 calculate D2E/DX2 analytically ! ! D14 D(1,3,7,9) -155.1308 calculate D2E/DX2 analytically ! ! D15 D(1,3,7,20) -34.7556 calculate D2E/DX2 analytically ! ! D16 D(1,3,7,21) -57.0117 calculate D2E/DX2 analytically ! ! D17 D(4,3,7,8) -98.3431 calculate D2E/DX2 analytically ! ! D18 D(4,3,7,9) 21.2923 calculate D2E/DX2 analytically ! ! D19 D(4,3,7,20) 141.6674 calculate D2E/DX2 analytically ! ! D20 D(4,3,7,21) 119.4113 calculate D2E/DX2 analytically ! ! D21 D(1,5,18,13) -143.057 calculate D2E/DX2 analytically ! ! D22 D(1,5,18,20) -28.7293 calculate D2E/DX2 analytically ! ! D23 D(11,5,18,13) 99.8802 calculate D2E/DX2 analytically ! ! D24 D(11,5,18,20) -145.7921 calculate D2E/DX2 analytically ! ! D25 D(3,7,20,14) 143.0381 calculate D2E/DX2 analytically ! ! D26 D(3,7,20,18) 28.7121 calculate D2E/DX2 analytically ! ! D27 D(9,7,20,14) -99.8902 calculate D2E/DX2 analytically ! ! D28 D(9,7,20,18) 145.7837 calculate D2E/DX2 analytically ! ! D29 D(17,13,15,14) -169.1242 calculate D2E/DX2 analytically ! ! D30 D(18,13,15,14) 11.0606 calculate D2E/DX2 analytically ! ! D31 D(15,13,18,5) 112.0064 calculate D2E/DX2 analytically ! ! D32 D(15,13,18,6) 104.8914 calculate D2E/DX2 analytically ! ! D33 D(15,13,18,19) -127.8237 calculate D2E/DX2 analytically ! ! D34 D(15,13,18,20) -7.2948 calculate D2E/DX2 analytically ! ! D35 D(17,13,18,5) -67.8087 calculate D2E/DX2 analytically ! ! D36 D(17,13,18,6) -74.9237 calculate D2E/DX2 analytically ! ! D37 D(17,13,18,19) 52.3612 calculate D2E/DX2 analytically ! ! D38 D(17,13,18,20) 172.89 calculate D2E/DX2 analytically ! ! D39 D(16,14,15,13) 169.1346 calculate D2E/DX2 analytically ! ! D40 D(20,14,15,13) -11.0535 calculate D2E/DX2 analytically ! ! D41 D(15,14,20,7) -112.0324 calculate D2E/DX2 analytically ! ! D42 D(15,14,20,8) -104.9218 calculate D2E/DX2 analytically ! ! D43 D(15,14,20,18) 7.2761 calculate D2E/DX2 analytically ! ! D44 D(15,14,20,21) 127.8023 calculate D2E/DX2 analytically ! ! D45 D(16,14,20,7) 67.7796 calculate D2E/DX2 analytically ! ! D46 D(16,14,20,8) 74.8902 calculate D2E/DX2 analytically ! ! D47 D(16,14,20,18) -172.912 calculate D2E/DX2 analytically ! ! D48 D(16,14,20,21) -52.3858 calculate D2E/DX2 analytically ! ! D49 D(5,18,20,7) 0.009 calculate D2E/DX2 analytically ! ! D50 D(5,18,20,8) -22.9706 calculate D2E/DX2 analytically ! ! D51 D(5,18,20,14) -117.2722 calculate D2E/DX2 analytically ! ! D52 D(5,18,20,21) 123.8886 calculate D2E/DX2 analytically ! ! D53 D(6,18,20,7) 22.9872 calculate D2E/DX2 analytically ! ! D54 D(6,18,20,8) 0.0076 calculate D2E/DX2 analytically ! ! D55 D(6,18,20,14) -94.294 calculate D2E/DX2 analytically ! ! D56 D(6,18,20,21) 146.8668 calculate D2E/DX2 analytically ! ! D57 D(13,18,20,7) 117.2912 calculate D2E/DX2 analytically ! ! D58 D(13,18,20,8) 94.3116 calculate D2E/DX2 analytically ! ! D59 D(13,18,20,14) 0.01 calculate D2E/DX2 analytically ! ! D60 D(13,18,20,21) -118.8292 calculate D2E/DX2 analytically ! ! D61 D(19,18,20,7) -123.8754 calculate D2E/DX2 analytically ! ! D62 D(19,18,20,8) -146.8551 calculate D2E/DX2 analytically ! ! D63 D(19,18,20,14) 118.8433 calculate D2E/DX2 analytically ! ! D64 D(19,18,20,21) 0.0042 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 126 maximum allowed number of steps= 126. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.710623 -1.280875 0.143972 2 1 0 1.169442 -2.150715 0.565490 3 6 0 -0.687228 -1.275233 0.143899 4 1 0 -1.153127 -2.141390 0.565322 5 6 0 1.585806 -0.271583 -0.271997 6 1 0 1.774664 -0.304979 -1.324623 7 6 0 -1.554090 -0.258806 -0.272129 8 1 0 -1.743129 -0.290738 -1.324805 9 6 0 -2.863921 -0.496073 0.502482 10 7 0 -3.839028 -0.672376 1.079319 11 6 0 2.893414 -0.519648 0.502752 12 7 0 3.866909 -0.702752 1.080369 13 6 0 1.114455 2.785034 -0.956994 14 6 0 -1.057113 2.793768 -0.957571 15 8 0 0.030668 3.236861 -1.747513 16 8 0 -2.242051 3.154496 -1.179873 17 8 0 2.302331 3.136359 -1.178541 18 6 0 0.736474 1.826869 0.193880 19 1 0 1.145503 2.185258 1.115357 20 6 0 -0.687405 1.832681 0.193667 21 1 0 -1.093701 2.194475 1.115021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069960 0.000000 3 C 1.397862 2.095575 0.000000 4 H 2.095611 2.322588 1.069994 0.000000 5 C 1.399160 2.099019 2.519319 3.420385 0.000000 6 H 2.059449 2.710270 3.026362 3.939068 1.069955 7 C 2.519264 3.420315 1.399162 2.099100 3.139922 8 H 3.026313 3.939010 2.059429 2.710276 3.491500 9 C 3.677201 4.360026 2.339586 2.374412 4.522199 10 N 4.684492 5.247312 3.342497 3.104232 5.604954 11 C 2.339396 2.374110 3.677048 4.359869 1.540004 12 N 3.342635 3.104517 4.684535 5.247448 2.686677 13 C 4.231646 5.165520 4.576439 5.632852 3.167696 14 C 4.576134 5.632510 4.231645 5.165675 4.105046 15 O 4.944693 5.972668 4.944876 5.972952 4.111542 16 O 5.490297 6.544451 4.877740 5.681362 5.216775 17 O 4.877964 5.681393 5.490760 6.544912 3.598513 18 C 3.108253 4.018300 3.413571 4.410855 2.311257 19 H 3.625851 4.370766 4.034555 4.930124 2.855641 20 C 3.413383 4.410621 3.108313 4.018491 3.132453 21 H 4.034424 4.929957 3.625903 4.370975 3.896796 6 7 8 9 10 6 H 0.000000 7 C 3.491487 0.000000 8 H 3.517822 1.069991 0.000000 9 C 4.989119 1.540122 2.153442 0.000000 10 N 6.117798 2.686707 3.212203 1.146585 0.000000 11 C 2.153366 4.522032 4.988978 5.757384 6.758812 12 N 3.212428 5.604781 6.117772 6.758753 7.705997 13 C 3.181070 4.105500 4.214432 5.359404 6.374735 14 C 4.213778 3.167810 3.181140 4.027327 4.888980 15 O 3.970515 4.111922 3.971018 5.232200 6.184469 16 O 5.303105 3.598322 3.484188 4.067394 4.722207 17 O 3.484620 5.217346 5.303972 6.535331 7.571042 18 C 2.815754 3.132713 3.597095 4.295828 5.288237 19 H 3.542687 3.896969 4.519860 4.862163 5.745687 20 C 3.596746 2.311369 2.815887 3.202450 4.122186 21 H 4.519586 2.855649 3.542709 3.278404 3.969500 11 12 13 14 15 11 C 0.000000 12 N 1.146673 0.000000 13 C 4.026969 4.887893 0.000000 14 C 5.358912 6.373762 2.171586 0.000000 15 O 5.231669 6.183381 1.415507 1.415489 0.000000 16 O 6.534796 7.570102 3.384126 1.258420 2.343981 17 O 4.067248 4.721159 1.258396 3.384089 2.343988 18 C 3.202177 4.121222 1.544493 2.340446 2.501048 19 H 3.278261 3.968360 2.157622 3.085260 3.247267 20 C 4.295492 5.287385 2.340448 1.544578 2.501105 21 H 4.861936 5.744804 3.085119 2.157806 3.247287 16 17 18 19 20 16 O 0.000000 17 O 4.544418 0.000000 18 C 3.538559 2.459717 0.000000 19 H 4.205118 2.739491 1.069984 0.000000 20 C 2.459823 3.538510 1.423891 2.081675 0.000000 21 H 2.739869 4.204831 2.081628 2.239223 1.069983 21 21 H 0.000000 Stoichiometry C10H6N2O3 Framework group C1[X(C10H6N2O3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.697110 -2.180242 -0.506396 2 1 0 1.158778 -3.143401 -0.443127 3 6 0 -0.700752 -2.179245 -0.506256 4 1 0 -1.163809 -3.141772 -0.442958 5 6 0 1.568971 -1.085943 -0.510138 6 1 0 1.758071 -0.719613 -1.497482 7 6 0 -1.570950 -1.083619 -0.509757 8 1 0 -1.759750 -0.717064 -1.497114 9 6 0 -2.880078 -1.599297 0.116529 10 7 0 -3.854663 -1.982955 0.583057 11 6 0 2.877304 -1.603705 0.115802 12 7 0 3.851332 -1.988022 0.583165 13 6 0 1.087505 2.002010 0.006620 14 6 0 -1.084080 2.003704 0.006395 15 8 0 0.002314 2.715134 -0.556831 16 8 0 -2.270187 2.418003 -0.065203 17 8 0 2.274229 2.414539 -0.064564 18 6 0 0.712581 0.679629 0.711034 19 1 0 1.120296 0.665573 1.700194 20 6 0 -0.711309 0.680757 0.711072 21 1 0 -1.118926 0.667419 1.700281 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6331881 0.5304313 0.3061703 Standard basis: 3-21G (6D, 7F) There are 147 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 147 basis functions, 243 primitive gaussians, 147 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 859.8225581488 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 147 RedAO= T NBF= 147 NBsUse= 147 1.00D-06 NBFU= 147 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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) 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) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=60876700. SCF Done: E(RHF) = -711.383701295 A.U. after 17 cycles Convg = 0.8784D-08 -V/T = 2.0042 Range of M.O.s used for correlation: 1 147 NBasis= 147 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 147 NOA= 52 NOB= 52 NVA= 95 NVB= 95 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=59972446. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=5. 60 vectors produced by pass 0 Test12= 7.48D-11 1.52D-07 XBig12= 1.18D-01 9.67D-02. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.48D-11 1.52D-07 XBig12= 2.75D-02 4.30D-02. 60 vectors produced by pass 2 Test12= 7.48D-11 1.52D-07 XBig12= 6.38D-04 3.77D-03. 60 vectors produced by pass 3 Test12= 7.48D-11 1.52D-07 XBig12= 8.89D-06 3.91D-04. 60 vectors produced by pass 4 Test12= 7.48D-11 1.52D-07 XBig12= 7.67D-08 3.43D-05. 43 vectors produced by pass 5 Test12= 7.48D-11 1.52D-07 XBig12= 5.74D-10 2.63D-06. 3 vectors produced by pass 6 Test12= 7.48D-11 1.52D-07 XBig12= 4.17D-12 2.32D-07. Inverted reduced A of dimension 346 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.59200 -20.50703 -20.50636 -15.53730 -15.53723 Alpha occ. eigenvalues -- -11.39568 -11.39489 -11.31973 -11.31954 -11.29529 Alpha occ. eigenvalues -- -11.29483 -11.25960 -11.25923 -11.25539 -11.25523 Alpha occ. eigenvalues -- -1.52739 -1.42298 -1.38859 -1.27839 -1.27779 Alpha occ. eigenvalues -- -1.19070 -1.16528 -1.11013 -0.96868 -0.95350 Alpha occ. eigenvalues -- -0.85869 -0.83552 -0.80889 -0.77603 -0.72308 Alpha occ. eigenvalues -- -0.72286 -0.70671 -0.69696 -0.67241 -0.65688 Alpha occ. eigenvalues -- -0.65035 -0.62315 -0.62227 -0.61238 -0.57987 Alpha occ. eigenvalues -- -0.57400 -0.55586 -0.54199 -0.52179 -0.50173 Alpha occ. eigenvalues -- -0.50012 -0.49799 -0.49036 -0.47242 -0.47222 Alpha occ. eigenvalues -- -0.40052 -0.39192 Alpha virt. eigenvalues -- -0.01733 0.01694 0.11219 0.14440 0.16838 Alpha virt. eigenvalues -- 0.18921 0.19763 0.20925 0.23463 0.23756 Alpha virt. eigenvalues -- 0.24446 0.27547 0.27818 0.30078 0.31405 Alpha virt. eigenvalues -- 0.33948 0.34117 0.35230 0.37667 0.38266 Alpha virt. eigenvalues -- 0.40488 0.45802 0.50872 0.52833 0.54467 Alpha virt. eigenvalues -- 0.58092 0.59067 0.61004 0.69007 0.79889 Alpha virt. eigenvalues -- 0.86577 0.87358 0.90598 0.92407 0.93401 Alpha virt. eigenvalues -- 0.94441 0.95935 0.95988 0.97068 0.97329 Alpha virt. eigenvalues -- 0.98982 0.98998 1.02982 1.03657 1.04183 Alpha virt. eigenvalues -- 1.05232 1.06153 1.12902 1.15428 1.17065 Alpha virt. eigenvalues -- 1.17840 1.19069 1.21014 1.21579 1.23205 Alpha virt. eigenvalues -- 1.23463 1.26726 1.27596 1.30410 1.31057 Alpha virt. eigenvalues -- 1.32396 1.33038 1.34545 1.43305 1.44387 Alpha virt. eigenvalues -- 1.46909 1.48263 1.50641 1.51023 1.54369 Alpha virt. eigenvalues -- 1.54525 1.59422 1.63412 1.76820 1.81647 Alpha virt. eigenvalues -- 1.83066 1.83951 1.88698 1.89802 1.90470 Alpha virt. eigenvalues -- 1.91650 1.93988 1.97442 1.97615 2.02666 Alpha virt. eigenvalues -- 2.06522 2.17498 2.35363 2.41613 2.82229 Alpha virt. eigenvalues -- 3.17928 3.25423 3.40953 3.47605 3.80213 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.327158 0.397689 0.525668 -0.035909 0.289770 -0.059029 2 H 0.397689 0.389537 -0.035909 -0.002515 -0.046762 0.002469 3 C 0.525668 -0.035909 5.327122 0.397673 -0.079152 -0.001749 4 H -0.035909 -0.002515 0.397673 0.389531 0.001909 -0.000024 5 C 0.289770 -0.046762 -0.079152 0.001909 5.368211 0.390882 6 H -0.059029 0.002469 -0.001749 -0.000024 0.390882 0.396430 7 C -0.079184 0.001909 0.289776 -0.046749 -0.006404 0.000539 8 H -0.001747 -0.000024 -0.059038 0.002469 0.000539 0.000237 9 C 0.003540 -0.000062 -0.146134 -0.007370 -0.000146 -0.000012 10 N -0.000030 0.000000 -0.002740 0.000459 0.000000 0.000000 11 C -0.146205 -0.007382 0.003538 -0.000062 0.175483 -0.047533 12 N -0.002742 0.000457 -0.000030 0.000000 -0.053270 -0.000380 13 C 0.000149 -0.000001 -0.000007 0.000000 -0.006190 0.000105 14 C -0.000007 0.000000 0.000150 -0.000001 0.001028 0.000028 15 O -0.000001 0.000000 -0.000001 0.000000 0.000078 -0.000006 16 O 0.000000 0.000000 0.000009 0.000000 -0.000001 0.000000 17 O 0.000009 0.000000 0.000000 0.000000 -0.000445 0.000094 18 C -0.010854 0.000763 -0.007528 -0.000024 0.184717 -0.006021 19 H -0.000452 -0.000005 -0.000056 0.000002 -0.001668 -0.000068 20 C -0.007533 -0.000024 -0.010851 0.000763 -0.010847 -0.000542 21 H -0.000056 0.000002 -0.000452 -0.000005 0.000634 -0.000004 7 8 9 10 11 12 1 C -0.079184 -0.001747 0.003540 -0.000030 -0.146205 -0.002742 2 H 0.001909 -0.000024 -0.000062 0.000000 -0.007382 0.000457 3 C 0.289776 -0.059038 -0.146134 -0.002740 0.003538 -0.000030 4 H -0.046749 0.002469 -0.007370 0.000459 -0.000062 0.000000 5 C -0.006404 0.000539 -0.000146 0.000000 0.175483 -0.053270 6 H 0.000539 0.000237 -0.000012 0.000000 -0.047533 -0.000380 7 C 5.368142 0.390864 0.175563 -0.053266 -0.000146 0.000000 8 H 0.390864 0.396444 -0.047526 -0.000380 -0.000012 0.000000 9 C 0.175563 -0.047526 4.895914 0.819417 0.000001 0.000000 10 N -0.053266 -0.000380 0.819417 6.711822 0.000000 0.000000 11 C -0.000146 -0.000012 0.000001 0.000000 4.896196 0.819332 12 N 0.000000 0.000000 0.000000 0.000000 0.819332 6.711930 13 C 0.001027 0.000028 -0.000001 0.000000 0.000048 0.000000 14 C -0.006188 0.000106 0.000048 0.000000 -0.000001 0.000000 15 O 0.000078 -0.000006 0.000000 0.000000 0.000000 0.000000 16 O -0.000445 0.000094 0.000029 0.000000 0.000000 0.000000 17 O -0.000001 0.000000 0.000000 0.000000 0.000029 0.000000 18 C -0.010836 -0.000542 0.000149 0.000000 -0.005799 -0.000216 19 H 0.000634 -0.000004 -0.000007 0.000000 0.000364 0.000000 20 C 0.184706 -0.006019 -0.005773 -0.000214 0.000150 0.000000 21 H -0.001670 -0.000069 0.000365 0.000000 -0.000007 0.000000 13 14 15 16 17 18 1 C 0.000149 -0.000007 -0.000001 0.000000 0.000009 -0.010854 2 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000763 3 C -0.000007 0.000150 -0.000001 0.000009 0.000000 -0.007528 4 H 0.000000 -0.000001 0.000000 0.000000 0.000000 -0.000024 5 C -0.006190 0.001028 0.000078 -0.000001 -0.000445 0.184717 6 H 0.000105 0.000028 -0.000006 0.000000 0.000094 -0.006021 7 C 0.001027 -0.006188 0.000078 -0.000445 -0.000001 -0.010836 8 H 0.000028 0.000106 -0.000006 0.000094 0.000000 -0.000542 9 C -0.000001 0.000048 0.000000 0.000029 0.000000 0.000149 10 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000048 -0.000001 0.000000 0.000000 0.000029 -0.005799 12 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000216 13 C 4.610629 -0.135628 0.187240 -0.001682 0.512793 0.158723 14 C -0.135628 4.610599 0.187238 0.512778 -0.001683 -0.084283 15 O 0.187240 0.187238 8.450393 -0.035330 -0.035329 -0.069521 16 O -0.001682 0.512778 -0.035330 8.131679 -0.000001 0.003349 17 O 0.512793 -0.001683 -0.035329 -0.000001 8.131665 -0.071026 18 C 0.158723 -0.084283 -0.069521 0.003349 -0.071026 5.833203 19 H -0.038160 0.005790 0.001026 -0.000021 0.000129 0.377707 20 C -0.084272 0.158789 -0.069518 -0.071010 0.003349 0.063191 21 H 0.005791 -0.038145 0.001026 0.000128 -0.000021 -0.048779 19 20 21 1 C -0.000452 -0.007533 -0.000056 2 H -0.000005 -0.000024 0.000002 3 C -0.000056 -0.010851 -0.000452 4 H 0.000002 0.000763 -0.000005 5 C -0.001668 -0.010847 0.000634 6 H -0.000068 -0.000542 -0.000004 7 C 0.000634 0.184706 -0.001670 8 H -0.000004 -0.006019 -0.000069 9 C -0.000007 -0.005773 0.000365 10 N 0.000000 -0.000214 0.000000 11 C 0.000364 0.000150 -0.000007 12 N 0.000000 0.000000 0.000000 13 C -0.038160 -0.084272 0.005791 14 C 0.005790 0.158789 -0.038145 15 O 0.001026 -0.069518 0.001026 16 O -0.000021 -0.071010 0.000128 17 O 0.000129 0.003349 -0.000021 18 C 0.377707 0.063191 -0.048779 19 H 0.392728 -0.048765 -0.001634 20 C -0.048765 5.833025 0.377716 21 H -0.001634 0.377716 0.392729 Mulliken atomic charges: 1 1 C -0.200233 2 H 0.299857 3 C -0.200287 4 H 0.299854 5 C -0.208368 6 H 0.324584 7 C -0.208350 8 H 0.324586 9 C 0.312004 10 N -0.475068 11 C 0.312005 12 N -0.475081 13 C 0.789405 14 C 0.789382 15 O -0.617368 16 O -0.539576 17 O -0.539564 18 C -0.306373 19 H 0.312460 20 C -0.306321 21 H 0.312452 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.099623 3 C 0.099567 5 C 0.116216 7 C 0.116237 9 C 0.312004 10 N -0.475068 11 C 0.312005 12 N -0.475081 13 C 0.789405 14 C 0.789382 15 O -0.617368 16 O -0.539576 17 O -0.539564 18 C 0.006087 20 C 0.006131 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.576281 2 H 0.789017 3 C -0.576351 4 H 0.789073 5 C -0.423433 6 H 0.588286 7 C -0.423380 8 H 0.588316 9 C -2.402953 10 N 2.106804 11 C -2.401908 12 N 2.105738 13 C -0.214636 14 C -0.214444 15 O -0.374202 16 O 0.210455 17 O 0.210616 18 C -0.484583 19 H 0.594270 20 C -0.484651 21 H 0.594248 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.212735 2 H 0.000000 3 C 0.212722 4 H 0.000000 5 C 0.164853 6 H 0.000000 7 C 0.164936 8 H 0.000000 9 C -2.402953 10 N 2.106804 11 C -2.401908 12 N 2.105738 13 C -0.214636 14 C -0.214444 15 O -0.374202 16 O 0.210455 17 O 0.210616 18 C 0.109687 19 H 0.000000 20 C 0.109597 21 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 3345.2156 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0029 Y= -3.5548 Z= -1.0900 Tot= 3.7181 Quadrupole moment (field-independent basis, Debye-Ang): XX= -130.2812 YY= -100.0536 ZZ= -79.7558 XY= 0.0182 XZ= 0.0059 YZ= 11.7056 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.9176 YY= 3.3099 ZZ= 23.6077 XY= 0.0182 XZ= 0.0059 YZ= 11.7056 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1066 YYY= -31.0947 ZZZ= 0.8954 XYY= -0.0713 XXY= 42.7897 XXZ= -38.5943 XZZ= 0.0120 YZZ= 16.5128 YYZ= -0.4615 XYZ= 0.0218 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3101.2089 YYYY= -1952.5297 ZZZZ= -192.6919 XXXY= -0.1077 XXXZ= 0.1766 YYYX= 0.4995 YYYZ= 57.3882 ZZZX= 0.0058 ZZZY= -0.9675 XXYY= -958.9141 XXZZ= -421.3569 YYZZ= -358.2624 XXYZ= 82.2562 YYXZ= -0.0798 ZZXY= 0.0105 N-N= 8.598225581488D+02 E-N=-3.381895896531D+03 KE= 7.084427507481D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 157.930 -0.015 113.574 0.020 6.343 65.164 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.098699261 -0.022227372 0.009416748 2 1 -0.002069366 -0.000414921 0.007908876 3 6 0.098488943 -0.023029828 0.009445401 4 1 0.002069115 -0.000405332 0.007905563 5 6 0.052985059 0.032073429 0.032683977 6 1 -0.001783671 0.026141258 -0.008048535 7 6 -0.052742329 0.032548749 0.032676871 8 1 0.001996329 0.026132715 -0.008022753 9 6 0.013049972 0.024461828 -0.020914450 10 7 0.016705142 0.002173272 -0.008052318 11 6 -0.012600176 0.024670086 -0.020714794 12 7 -0.016877709 0.002266991 -0.008212575 13 6 0.145682056 0.016324554 -0.029825665 14 6 -0.145566288 0.017481515 -0.029886041 15 8 -0.000175704 -0.040684332 0.068082994 16 8 0.105532002 -0.024397536 0.012501492 17 8 -0.105705054 -0.023550243 0.012426152 18 6 0.011967636 -0.018154035 -0.031620116 19 1 0.019067370 -0.016772661 0.001953687 20 6 -0.012110075 -0.018035214 -0.031646809 21 1 -0.019213989 -0.016602923 0.001942296 ------------------------------------------------------------------- Cartesian Forces: Max 0.145682056 RMS 0.042589796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.108571790 RMS 0.020006298 Search for a saddle point. Step number 1 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04683 -0.00402 -0.00195 -0.00163 0.00538 Eigenvalues --- 0.00670 0.00934 0.01239 0.01593 0.01665 Eigenvalues --- 0.02017 0.02395 0.02646 0.02814 0.03567 Eigenvalues --- 0.03717 0.04160 0.04536 0.04581 0.07308 Eigenvalues --- 0.07761 0.07829 0.08864 0.09367 0.09464 Eigenvalues --- 0.10509 0.11217 0.11415 0.11728 0.15026 Eigenvalues --- 0.15425 0.15675 0.15716 0.16332 0.18483 Eigenvalues --- 0.19639 0.21482 0.22538 0.23438 0.23944 Eigenvalues --- 0.26241 0.28485 0.30442 0.30471 0.32376 Eigenvalues --- 0.33813 0.36080 0.40161 0.40382 0.41174 Eigenvalues --- 0.47985 0.49332 0.52600 0.64365 0.65236 Eigenvalues --- 1.44099 1.44186 Eigenvectors required to have negative eigenvalues: R13 R8 R9 R14 D17 1 -0.44407 -0.44406 -0.25807 -0.25803 0.20131 D5 D13 D9 R10 R15 1 -0.20129 0.16828 -0.16825 -0.16643 -0.16642 RFO step: Lambda0=2.756939959D-02 Lambda=-1.22569520D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.333 Iteration 1 RMS(Cart)= 0.04502293 RMS(Int)= 0.00113059 Iteration 2 RMS(Cart)= 0.00123638 RMS(Int)= 0.00041207 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00041207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02193 0.00257 0.00000 0.00243 0.00243 2.02436 R2 2.64158 -0.06008 0.00000 -0.01883 -0.01847 2.62311 R3 2.64403 0.04711 0.00000 0.00372 0.00409 2.64812 R4 2.02200 0.00254 0.00000 0.00228 0.00228 2.02428 R5 2.64403 0.04709 0.00000 0.01164 0.01173 2.65577 R6 2.02192 0.01370 0.00000 0.00266 0.00343 2.02535 R7 2.91019 -0.04392 0.00000 -0.05841 -0.05841 2.85177 R8 4.36764 -0.02594 0.00000 0.15411 0.15372 4.52137 R9 5.39638 -0.01978 0.00000 0.11208 0.11249 5.50887 R10 5.32100 -0.01905 0.00000 0.06410 0.06364 5.38465 R11 2.02199 0.01368 0.00000 0.00609 0.00603 2.02802 R12 2.91041 -0.04398 0.00000 -0.04943 -0.04943 2.86098 R13 4.36786 -0.02595 0.00000 -0.01610 -0.01610 4.35176 R14 5.39639 -0.01977 0.00000 -0.06595 -0.06601 5.33039 R15 5.32125 -0.01906 0.00000 -0.06213 -0.06213 5.25912 R16 2.16673 -0.01859 0.00000 -0.00399 -0.00399 2.16275 R17 2.16690 -0.01883 0.00000 -0.00390 -0.00390 2.16300 R18 2.67492 -0.01725 0.00000 -0.01230 -0.01218 2.66274 R19 2.37802 -0.10854 0.00000 -0.04799 -0.04799 2.33004 R20 2.91867 -0.02233 0.00000 -0.02769 -0.02758 2.89109 R21 2.67489 -0.01724 0.00000 -0.01746 -0.01740 2.65748 R22 2.37807 -0.10857 0.00000 -0.04849 -0.04849 2.32958 R23 2.91883 -0.02235 0.00000 -0.01740 -0.01756 2.90127 R24 2.02198 0.01254 0.00000 0.00213 0.00191 2.02388 R25 2.69076 0.04129 0.00000 -0.01037 -0.01084 2.67993 R26 2.02197 0.01254 0.00000 0.00481 0.00480 2.02677 A1 2.01764 -0.00708 0.00000 -0.00802 -0.00801 2.00962 A2 2.02120 -0.00068 0.00000 0.00085 0.00087 2.02207 A3 2.24282 0.00773 0.00000 0.00660 0.00652 2.24935 A4 2.01765 -0.00708 0.00000 -0.00975 -0.00955 2.00810 A5 2.24273 0.00774 0.00000 0.01234 0.01195 2.25468 A6 2.02128 -0.00069 0.00000 -0.00301 -0.00285 2.01844 A7 1.96100 0.00891 0.00000 0.03821 0.03680 1.99780 A8 1.83936 0.02108 0.00000 0.03583 0.03553 1.87490 A9 1.94459 -0.00961 0.00000 -0.03516 -0.03528 1.90932 A10 1.96031 -0.00681 0.00000 -0.04455 -0.04466 1.91565 A11 1.91775 -0.00646 0.00000 0.01768 0.01567 1.93342 A12 2.13179 -0.00179 0.00000 -0.04139 -0.04182 2.08997 A13 1.93571 -0.01223 0.00000 -0.00333 -0.00328 1.93243 A14 1.59589 -0.01524 0.00000 0.00724 0.00779 1.60368 A15 1.96093 0.00892 0.00000 0.01979 0.01934 1.98027 A16 1.83947 0.02106 0.00000 0.02628 0.02666 1.86613 A17 1.94455 -0.00961 0.00000 0.00248 0.00226 1.94681 A18 1.96035 -0.00681 0.00000 0.01284 0.01284 1.97318 A19 1.91767 -0.00646 0.00000 0.00582 0.00469 1.92236 A20 2.13178 -0.00179 0.00000 -0.03288 -0.03279 2.09899 A21 1.93579 -0.01222 0.00000 -0.02183 -0.02213 1.91366 A22 1.59595 -0.01523 0.00000 -0.03253 -0.03270 1.56325 A23 2.13567 0.00603 0.00000 0.00170 0.00165 2.13732 A24 2.01173 -0.03563 0.00000 -0.03533 -0.03523 1.97651 A25 2.13578 0.02960 0.00000 0.03363 0.03358 2.16936 A26 2.13565 0.00604 0.00000 0.00464 0.00482 2.14047 A27 2.01173 -0.03563 0.00000 -0.03484 -0.03520 1.97654 A28 2.13579 0.02960 0.00000 0.03021 0.03038 2.16618 A29 1.74854 0.05704 0.00000 0.04569 0.04582 1.79436 A30 1.89983 -0.00917 0.00000 -0.02489 -0.02461 1.87522 A31 1.95104 0.00106 0.00000 -0.01877 -0.01924 1.93180 A32 1.54841 -0.01329 0.00000 -0.02113 -0.02023 1.52818 A33 2.18595 -0.00202 0.00000 -0.00806 -0.00824 2.17771 A34 1.95165 0.00247 0.00000 -0.03641 -0.03632 1.91533 A35 1.91812 -0.00147 0.00000 0.02104 0.01985 1.93797 A36 1.81531 0.00722 0.00000 0.01525 0.01486 1.83017 A37 1.96171 0.00457 0.00000 0.03021 0.02971 1.99142 A38 1.89978 -0.00918 0.00000 -0.01950 -0.01983 1.87996 A39 1.95120 0.00105 0.00000 0.01607 0.01593 1.96714 A40 1.54834 -0.01330 0.00000 -0.03046 -0.03073 1.51762 A41 1.95187 0.00247 0.00000 0.02478 0.02492 1.97679 A42 2.18580 -0.00202 0.00000 -0.03666 -0.03652 2.14928 A43 1.81523 0.00724 0.00000 0.01189 0.01217 1.82741 A44 1.91827 -0.00148 0.00000 0.01262 0.01218 1.93045 A45 1.96164 0.00458 0.00000 0.01577 0.01524 1.97688 A46 3.14135 0.00251 0.00000 -0.00047 -0.00047 3.14088 A47 3.14045 0.00261 0.00000 -0.00063 -0.00063 3.13982 A48 3.14184 0.00243 0.00000 0.00630 0.00630 3.14814 A49 3.14041 -0.00234 0.00000 -0.00636 -0.00636 3.13405 D1 -0.00007 0.00000 0.00000 -0.00496 -0.00512 -0.00519 D2 3.07921 -0.00068 0.00000 -0.01391 -0.01387 3.06534 D3 -3.07933 0.00068 0.00000 0.00691 0.00658 -3.07276 D4 -0.00006 0.00000 0.00000 -0.00203 -0.00217 -0.00223 D5 1.71654 0.00649 0.00000 0.09384 0.09441 1.81095 D6 -0.37155 -0.00386 0.00000 0.02877 0.02784 -0.34372 D7 -2.47236 0.00318 0.00000 0.03002 0.03006 -2.44230 D8 -2.08392 0.00612 0.00000 0.01930 0.01951 -2.06442 D9 -1.48748 0.00562 0.00000 0.08168 0.08238 -1.40511 D10 2.70761 -0.00473 0.00000 0.01661 0.01580 2.72341 D11 0.60680 0.00231 0.00000 0.01785 0.01802 0.62483 D12 0.99523 0.00525 0.00000 0.00714 0.00748 1.00271 D13 1.48761 -0.00561 0.00000 -0.04324 -0.04373 1.44388 D14 -2.70754 0.00473 0.00000 -0.00873 -0.00892 -2.71647 D15 -0.60660 -0.00231 0.00000 -0.01751 -0.01789 -0.62449 D16 -0.99504 -0.00525 0.00000 -0.02930 -0.02942 -1.02447 D17 -1.71641 -0.00648 0.00000 -0.05239 -0.05272 -1.76913 D18 0.37162 0.00386 0.00000 -0.01789 -0.01791 0.35371 D19 2.47256 -0.00319 0.00000 -0.02666 -0.02687 2.44569 D20 2.08412 -0.00612 0.00000 -0.03846 -0.03841 2.04571 D21 -2.49682 -0.00258 0.00000 -0.03716 -0.03737 -2.53418 D22 -0.50142 0.00132 0.00000 -0.04387 -0.04392 -0.54534 D23 1.74324 -0.01501 0.00000 -0.05753 -0.05726 1.68598 D24 -2.54455 -0.01111 0.00000 -0.06423 -0.06381 -2.60836 D25 2.49649 0.00260 0.00000 -0.01303 -0.01380 2.48268 D26 0.50112 -0.00131 0.00000 -0.02480 -0.02542 0.47570 D27 -1.74341 0.01500 0.00000 0.00737 0.00662 -1.73680 D28 2.54441 0.01109 0.00000 -0.00439 -0.00500 2.53941 D29 -2.95177 0.00241 0.00000 -0.00205 -0.00233 -2.95411 D30 0.19304 0.00043 0.00000 -0.00412 -0.00454 0.18851 D31 1.95488 0.00453 0.00000 -0.03320 -0.03346 1.92142 D32 1.83070 0.00350 0.00000 -0.04960 -0.04925 1.78145 D33 -2.23094 -0.00489 0.00000 -0.06244 -0.06245 -2.29340 D34 -0.12732 0.00385 0.00000 -0.00765 -0.00729 -0.13461 D35 -1.18349 0.00260 0.00000 -0.03521 -0.03564 -1.21913 D36 -1.30767 0.00157 0.00000 -0.05160 -0.05143 -1.35910 D37 0.91388 -0.00682 0.00000 -0.06444 -0.06464 0.84924 D38 3.01750 0.00192 0.00000 -0.00965 -0.00948 3.00802 D39 2.95195 -0.00240 0.00000 0.01389 0.01437 2.96632 D40 -0.19292 -0.00043 0.00000 0.01765 0.01777 -0.17515 D41 -1.95533 -0.00453 0.00000 -0.04365 -0.04299 -1.99833 D42 -1.83123 -0.00350 0.00000 -0.04662 -0.04625 -1.87748 D43 0.12699 -0.00385 0.00000 -0.02801 -0.02771 0.09929 D44 2.23057 0.00490 0.00000 0.00364 0.00398 2.23455 D45 1.18298 -0.00260 0.00000 -0.03994 -0.03959 1.14339 D46 1.30708 -0.00157 0.00000 -0.04291 -0.04284 1.26424 D47 -3.01788 -0.00192 0.00000 -0.02430 -0.02430 -3.04218 D48 -0.91431 0.00683 0.00000 0.00735 0.00739 -0.90692 D49 0.00016 0.00000 0.00000 0.04047 0.04063 0.04079 D50 -0.40091 -0.00492 0.00000 0.02686 0.02704 -0.37387 D51 -2.04679 0.00615 0.00000 0.04882 0.04911 -1.99767 D52 2.16226 0.00118 0.00000 0.01843 0.01855 2.18081 D53 0.40120 0.00492 0.00000 0.03806 0.03752 0.43872 D54 0.00013 0.00000 0.00000 0.02444 0.02393 0.02406 D55 -1.64574 0.01107 0.00000 0.04640 0.04600 -1.59974 D56 2.56331 0.00609 0.00000 0.01601 0.01544 2.57875 D57 2.04712 -0.00615 0.00000 0.01074 0.01080 2.05792 D58 1.64605 -0.01106 0.00000 -0.00288 -0.00278 1.64326 D59 0.00017 0.00000 0.00000 0.01908 0.01929 0.01946 D60 -2.07396 -0.00497 0.00000 -0.01131 -0.01128 -2.08524 D61 -2.16203 -0.00117 0.00000 0.06065 0.06094 -2.10110 D62 -2.56310 -0.00609 0.00000 0.04703 0.04735 -2.51575 D63 2.07421 0.00498 0.00000 0.06899 0.06942 2.14363 D64 0.00007 0.00000 0.00000 0.03860 0.03886 0.03893 Item Value Threshold Converged? Maximum Force 0.108572 0.000450 NO RMS Force 0.020006 0.000300 NO Maximum Displacement 0.192918 0.001800 NO RMS Displacement 0.045014 0.001200 NO Predicted change in Energy=-2.863842D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.710583 -1.296249 0.153856 2 1 0 1.154477 -2.162566 0.601095 3 6 0 -0.677275 -1.272948 0.163829 4 1 0 -1.142109 -2.126913 0.613435 5 6 0 1.603682 -0.310229 -0.286431 6 1 0 1.749834 -0.285764 -1.347907 7 6 0 -1.551358 -0.257738 -0.260902 8 1 0 -1.732466 -0.264737 -1.318670 9 6 0 -2.850598 -0.451456 0.491788 10 7 0 -3.830095 -0.594881 1.066106 11 6 0 2.913216 -0.534591 0.429212 12 7 0 3.903710 -0.700657 0.978281 13 6 0 1.129090 2.797108 -0.901854 14 6 0 -1.069247 2.751369 -0.985127 15 8 0 0.048338 3.200627 -1.710929 16 8 0 -2.223587 3.071589 -1.276081 17 8 0 2.284357 3.178495 -1.102342 18 6 0 0.717288 1.851699 0.228281 19 1 0 1.125158 2.172030 1.165328 20 6 0 -0.700228 1.834126 0.189436 21 1 0 -1.153273 2.182318 1.097079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071247 0.000000 3 C 1.388090 2.082771 0.000000 4 H 2.081750 2.296896 1.071201 0.000000 5 C 1.401325 2.102532 2.516412 3.413132 0.000000 6 H 2.087202 2.770460 3.025019 3.949687 1.071770 7 C 2.523273 3.419495 1.405371 2.103750 3.155580 8 H 3.033288 3.952428 2.080318 2.747590 3.492488 9 C 3.675579 4.356658 2.346431 2.396015 4.523956 10 N 4.684215 5.245934 3.348753 3.126867 5.606809 11 C 2.346814 2.402709 3.675218 4.360629 1.509093 12 N 3.351189 3.136516 4.687886 5.256197 2.653688 13 C 4.247969 5.182458 4.578645 5.630313 3.203050 14 C 4.565992 5.622082 4.203435 5.134038 4.123846 15 O 4.913033 5.944144 4.904499 5.933171 4.095657 16 O 5.452714 6.506265 4.831090 5.635982 5.202316 17 O 4.906947 5.718851 5.494524 6.544609 3.646947 18 C 3.148834 4.055175 3.422335 4.408520 2.392604 19 H 3.636469 4.371263 4.014927 4.891421 2.915167 20 C 3.433788 4.425261 3.107264 4.008100 3.183191 21 H 4.057593 4.944666 3.610595 4.336301 3.965815 6 7 8 9 10 6 H 0.000000 7 C 3.475664 0.000000 8 H 3.482487 1.073184 0.000000 9 C 4.957409 1.513965 2.136081 0.000000 10 N 6.087579 2.658430 3.193148 1.144476 0.000000 11 C 2.138580 4.526072 4.970943 5.764753 6.773589 12 N 3.197259 5.611552 6.101843 6.776389 7.735026 13 C 3.176222 4.114330 4.211548 5.322905 6.322339 14 C 4.159688 3.132357 3.106124 3.951275 4.798669 15 O 3.896383 4.076997 3.915850 5.156889 6.095904 16 O 5.202409 3.544983 3.372549 3.991284 4.637856 17 O 3.513845 5.218087 5.295046 6.487338 7.505135 18 C 2.849432 3.136205 3.587988 4.254852 5.231290 19 H 3.570339 3.886083 4.502676 4.810714 5.676281 20 C 3.586106 2.302851 2.783006 3.152680 4.057671 21 H 4.527407 2.820720 3.487032 3.191247 3.857353 11 12 13 14 15 11 C 0.000000 12 N 1.144610 0.000000 13 C 4.006877 4.844356 0.000000 14 C 5.353307 6.364099 2.200389 0.000000 15 O 5.171034 6.108663 1.409062 1.406278 0.000000 16 O 6.503792 7.540276 3.384646 1.232760 2.316763 17 O 4.065480 4.690321 1.233002 3.382726 2.317466 18 C 3.249131 4.150940 1.529897 2.339546 2.455126 19 H 3.326382 4.000959 2.159624 3.126579 3.238890 20 C 4.327273 5.314475 2.337659 1.535287 2.457451 21 H 4.935987 5.822262 3.095622 2.160199 3.219586 16 17 18 19 20 16 O 0.000000 17 O 4.512558 0.000000 18 C 3.521362 2.446763 0.000000 19 H 4.240728 2.738437 1.070993 0.000000 20 C 2.449424 3.519057 1.418157 2.097278 0.000000 21 H 2.751048 4.200847 2.088808 2.279475 1.072523 21 21 H 0.000000 Stoichiometry C10H6N2O3 Framework group C1[X(C10H6N2O3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739919 -2.186266 -0.482054 2 1 0 1.207520 -3.145352 -0.386800 3 6 0 -0.647998 -2.202772 -0.467621 4 1 0 -1.089121 -3.173817 -0.367861 5 6 0 1.606072 -1.085447 -0.523125 6 1 0 1.744289 -0.665589 -1.499499 7 6 0 -1.549069 -1.124472 -0.487839 8 1 0 -1.737231 -0.743322 -1.473254 9 6 0 -2.838082 -1.615605 0.136122 10 7 0 -3.809884 -1.985984 0.613873 11 6 0 2.925501 -1.526558 0.061588 12 7 0 3.923446 -1.859710 0.512419 13 6 0 1.052900 2.015814 0.056279 14 6 0 -1.144229 1.949668 -0.043512 15 8 0 -0.042756 2.663572 -0.548207 16 8 0 -2.307889 2.326183 -0.197879 17 8 0 2.197285 2.472892 0.014381 18 6 0 0.671667 0.708896 0.754284 19 1 0 1.078178 0.669029 1.744328 20 6 0 -0.745254 0.671806 0.708149 21 1 0 -1.200260 0.647341 1.679064 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6453809 0.5296549 0.3085644 Standard basis: 3-21G (6D, 7F) There are 147 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 147 basis functions, 243 primitive gaussians, 147 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 863.3337799464 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 147 RedAO= T NBF= 147 NBsUse= 147 1.00D-06 NBFU= 147 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=60876700. SCF Done: E(RHF) = -711.412211461 A.U. after 16 cycles Convg = 0.8226D-08 -V/T = 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.074717729 -0.014868804 0.006373720 2 1 -0.001110532 0.001444601 0.008629766 3 6 0.073895374 -0.017731974 0.005487567 4 1 0.001294969 0.001359705 0.008660594 5 6 0.042322143 0.021199422 0.024145925 6 1 -0.004933488 0.024985665 -0.004508724 7 6 -0.041523336 0.025787764 0.025269584 8 1 0.004965460 0.024900622 -0.005165690 9 6 0.012265094 0.020136900 -0.018072572 10 7 0.011621656 0.001156023 -0.005360125 11 6 -0.011960343 0.020969312 -0.017133505 12 7 -0.011778277 0.001273474 -0.005216744 13 6 0.105699494 0.009846551 -0.021201478 14 6 -0.104343150 0.005284778 -0.028303084 15 8 -0.001283423 -0.030432747 0.052839703 16 8 0.073401729 -0.014201631 0.012331112 17 8 -0.073410932 -0.017665985 0.006879222 18 6 0.007397225 -0.012840987 -0.024246047 19 1 0.016368269 -0.017449536 0.000843795 20 6 -0.007643143 -0.015285307 -0.022536951 21 1 -0.016527060 -0.017867847 0.000283934 ------------------------------------------------------------------- Cartesian Forces: Max 0.105699494 RMS 0.031498910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.075366005 RMS 0.014983118 Search for a saddle point. Step number 2 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04865 -0.00460 -0.00215 -0.00154 0.00538 Eigenvalues --- 0.00670 0.00934 0.01233 0.01593 0.01656 Eigenvalues --- 0.02017 0.02381 0.02644 0.02813 0.03566 Eigenvalues --- 0.03715 0.04158 0.04534 0.04570 0.07304 Eigenvalues --- 0.07760 0.07825 0.08860 0.09364 0.09463 Eigenvalues --- 0.10521 0.11211 0.11414 0.11725 0.15021 Eigenvalues --- 0.15430 0.15672 0.15728 0.16330 0.18476 Eigenvalues --- 0.19637 0.21477 0.22529 0.23435 0.24062 Eigenvalues --- 0.26251 0.28477 0.30432 0.30463 0.32371 Eigenvalues --- 0.33802 0.36064 0.40175 0.40381 0.41212 Eigenvalues --- 0.47977 0.49325 0.52587 0.64364 0.65687 Eigenvalues --- 1.44100 1.44187 Eigenvectors required to have negative eigenvalues: R8 R13 R9 R14 D5 1 -0.45192 -0.43252 -0.26685 -0.24237 -0.20801 D17 D9 D13 R10 R15 1 0.20292 -0.17530 0.17037 -0.16636 -0.15247 RFO step: Lambda0=1.864479723D-02 Lambda=-8.84134280D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.303 Iteration 1 RMS(Cart)= 0.03797901 RMS(Int)= 0.00067268 Iteration 2 RMS(Cart)= 0.00075602 RMS(Int)= 0.00030620 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00030620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02436 0.00197 0.00000 0.00212 0.00212 2.02648 R2 2.62311 -0.04454 0.00000 -0.01129 -0.01105 2.61206 R3 2.64812 0.03460 0.00000 -0.00158 -0.00133 2.64679 R4 2.02428 0.00199 0.00000 0.00157 0.00157 2.02585 R5 2.65577 0.03465 0.00000 0.00770 0.00776 2.66352 R6 2.02535 0.01026 0.00000 0.00096 0.00138 2.02673 R7 2.85177 -0.03451 0.00000 -0.04571 -0.04571 2.80607 R8 4.52137 -0.02162 0.00000 0.15788 0.15778 4.67914 R9 5.50887 -0.01778 0.00000 0.10280 0.10311 5.61197 R10 5.38465 -0.01757 0.00000 0.06826 0.06791 5.45256 R11 2.02802 0.01036 0.00000 0.00492 0.00497 2.03299 R12 2.86098 -0.03487 0.00000 -0.03804 -0.03804 2.82294 R13 4.35176 -0.02238 0.00000 -0.06576 -0.06568 4.28608 R14 5.33039 -0.01862 0.00000 -0.09219 -0.09224 5.23815 R15 5.25912 -0.01793 0.00000 -0.09837 -0.09853 5.16059 R16 2.16275 -0.01278 0.00000 -0.00260 -0.00260 2.16015 R17 2.16300 -0.01288 0.00000 -0.00232 -0.00232 2.16068 R18 2.66274 -0.01283 0.00000 -0.00805 -0.00804 2.65470 R19 2.33004 -0.07537 0.00000 -0.02872 -0.02872 2.30132 R20 2.89109 -0.01669 0.00000 -0.02122 -0.02116 2.86992 R21 2.65748 -0.01275 0.00000 -0.01358 -0.01363 2.64385 R22 2.32958 -0.07533 0.00000 -0.02935 -0.02935 2.30023 R23 2.90127 -0.01685 0.00000 -0.01341 -0.01345 2.88782 R24 2.02388 0.00960 0.00000 0.00037 0.00023 2.02411 R25 2.67993 0.02981 0.00000 -0.01175 -0.01196 2.66796 R26 2.02677 0.00964 0.00000 0.00319 0.00320 2.02997 A1 2.00962 -0.00467 0.00000 -0.00497 -0.00509 2.00453 A2 2.02207 -0.00116 0.00000 -0.00092 -0.00102 2.02105 A3 2.24935 0.00580 0.00000 0.00524 0.00540 2.25475 A4 2.00810 -0.00464 0.00000 -0.00639 -0.00638 2.00172 A5 2.25468 0.00563 0.00000 0.00849 0.00845 2.26314 A6 2.01844 -0.00102 0.00000 -0.00252 -0.00251 2.01592 A7 1.99780 0.00669 0.00000 0.03560 0.03437 2.03217 A8 1.87490 0.01733 0.00000 0.03095 0.03035 1.90525 A9 1.90932 -0.00806 0.00000 -0.03460 -0.03445 1.87487 A10 1.91565 -0.00615 0.00000 -0.02719 -0.02721 1.88844 A11 1.93342 -0.00515 0.00000 0.01513 0.01333 1.94675 A12 2.08997 -0.00122 0.00000 -0.05138 -0.05136 2.03862 A13 1.93243 -0.01050 0.00000 -0.00278 -0.00263 1.92981 A14 1.60368 -0.01267 0.00000 0.00044 0.00072 1.60440 A15 1.98027 0.00677 0.00000 0.01112 0.01119 1.99146 A16 1.86613 0.01735 0.00000 0.02258 0.02270 1.88884 A17 1.94681 -0.00808 0.00000 0.00793 0.00782 1.95463 A18 1.97318 -0.00600 0.00000 0.00228 0.00182 1.97500 A19 1.92236 -0.00481 0.00000 0.00557 0.00479 1.92715 A20 2.09899 -0.00135 0.00000 -0.01412 -0.01387 2.08512 A21 1.91366 -0.01046 0.00000 -0.02433 -0.02447 1.88919 A22 1.56325 -0.01303 0.00000 -0.02996 -0.02988 1.53336 A23 2.13732 0.00437 0.00000 -0.00006 -0.00009 2.13723 A24 1.97651 -0.02764 0.00000 -0.02682 -0.02677 1.94974 A25 2.16936 0.02328 0.00000 0.02688 0.02685 2.19621 A26 2.14047 0.00438 0.00000 0.00400 0.00405 2.14452 A27 1.97654 -0.02758 0.00000 -0.02698 -0.02708 1.94946 A28 2.16618 0.02320 0.00000 0.02298 0.02302 2.18920 A29 1.79436 0.04415 0.00000 0.03462 0.03468 1.82904 A30 1.87522 -0.00823 0.00000 -0.01072 -0.01063 1.86459 A31 1.93180 0.00096 0.00000 -0.01609 -0.01641 1.91539 A32 1.52818 -0.01137 0.00000 -0.01158 -0.01129 1.51689 A33 2.17771 -0.00143 0.00000 -0.03036 -0.03039 2.14733 A34 1.91533 0.00147 0.00000 -0.01174 -0.01161 1.90372 A35 1.93797 -0.00077 0.00000 0.01667 0.01581 1.95378 A36 1.83017 0.00575 0.00000 0.01267 0.01249 1.84266 A37 1.99142 0.00397 0.00000 0.02592 0.02543 2.01685 A38 1.87996 -0.00848 0.00000 -0.03614 -0.03611 1.84385 A39 1.96714 0.00125 0.00000 0.01574 0.01569 1.98282 A40 1.51762 -0.01186 0.00000 -0.04373 -0.04361 1.47400 A41 1.97679 0.00177 0.00000 0.00392 0.00348 1.98026 A42 2.14928 -0.00170 0.00000 -0.00936 -0.00905 2.14024 A43 1.82741 0.00568 0.00000 0.00921 0.00934 1.83674 A44 1.93045 -0.00037 0.00000 0.01569 0.01511 1.94555 A45 1.97688 0.00383 0.00000 0.01512 0.01488 1.99177 A46 3.14088 0.00184 0.00000 -0.00039 -0.00039 3.14049 A47 3.13982 0.00195 0.00000 -0.00102 -0.00102 3.13880 A48 3.14814 0.00196 0.00000 0.00569 0.00569 3.15383 A49 3.13405 -0.00180 0.00000 -0.00491 -0.00491 3.12913 D1 -0.00519 0.00009 0.00000 -0.01105 -0.01110 -0.01629 D2 3.06534 -0.00061 0.00000 -0.01869 -0.01878 3.04656 D3 -3.07276 0.00080 0.00000 0.00035 0.00031 -3.07245 D4 -0.00223 0.00010 0.00000 -0.00729 -0.00737 -0.00960 D5 1.81095 0.00773 0.00000 0.07494 0.07551 1.88646 D6 -0.34372 -0.00320 0.00000 0.00802 0.00729 -0.33642 D7 -2.44230 0.00379 0.00000 0.01276 0.01277 -2.42953 D8 -2.06442 0.00624 0.00000 0.00493 0.00492 -2.05950 D9 -1.40511 0.00690 0.00000 0.06333 0.06387 -1.34123 D10 2.72341 -0.00403 0.00000 -0.00359 -0.00434 2.71907 D11 0.62483 0.00295 0.00000 0.00115 0.00113 0.62595 D12 1.00271 0.00540 0.00000 -0.00668 -0.00672 0.99599 D13 1.44388 -0.00659 0.00000 -0.04698 -0.04706 1.39681 D14 -2.71647 0.00369 0.00000 -0.01730 -0.01717 -2.73364 D15 -0.62449 -0.00281 0.00000 -0.02818 -0.02811 -0.65260 D16 -1.02447 -0.00529 0.00000 -0.04025 -0.04025 -1.06472 D17 -1.76913 -0.00741 0.00000 -0.05478 -0.05492 -1.82405 D18 0.35371 0.00287 0.00000 -0.02510 -0.02503 0.32868 D19 2.44569 -0.00363 0.00000 -0.03599 -0.03596 2.40973 D20 2.04571 -0.00611 0.00000 -0.04805 -0.04811 1.99761 D21 -2.53418 -0.00257 0.00000 0.01153 0.01127 -2.52291 D22 -0.54534 0.00018 0.00000 0.01239 0.01202 -0.53332 D23 1.68598 -0.01253 0.00000 -0.00339 -0.00312 1.68286 D24 -2.60836 -0.00978 0.00000 -0.00253 -0.00238 -2.61074 D25 2.48268 0.00236 0.00000 0.02625 0.02600 2.50868 D26 0.47570 -0.00005 0.00000 0.02852 0.02846 0.50416 D27 -1.73680 0.01219 0.00000 0.04357 0.04313 -1.69367 D28 2.53941 0.00978 0.00000 0.04584 0.04559 2.58500 D29 -2.95411 0.00128 0.00000 -0.00723 -0.00760 -2.96171 D30 0.18851 -0.00038 0.00000 -0.01284 -0.01306 0.17544 D31 1.92142 0.00361 0.00000 -0.00397 -0.00441 1.91701 D32 1.78145 0.00227 0.00000 -0.00141 -0.00131 1.78014 D33 -2.29340 -0.00456 0.00000 -0.03600 -0.03622 -2.32962 D34 -0.13461 0.00349 0.00000 0.01320 0.01324 -0.12137 D35 -1.21913 0.00193 0.00000 -0.00968 -0.01008 -1.22921 D36 -1.35910 0.00059 0.00000 -0.00712 -0.00697 -1.36607 D37 0.84924 -0.00624 0.00000 -0.04171 -0.04189 0.80735 D38 3.00802 0.00181 0.00000 0.00749 0.00757 3.01560 D39 2.96632 -0.00095 0.00000 0.01265 0.01296 2.97928 D40 -0.17515 0.00034 0.00000 0.01020 0.01045 -0.16469 D41 -1.99833 -0.00337 0.00000 -0.01125 -0.01119 -2.00952 D42 -1.87748 -0.00213 0.00000 0.00102 0.00143 -1.87605 D43 0.09929 -0.00311 0.00000 -0.00591 -0.00595 0.09334 D44 2.23455 0.00476 0.00000 0.02649 0.02671 2.26126 D45 1.14339 -0.00206 0.00000 -0.01374 -0.01377 1.12962 D46 1.26424 -0.00082 0.00000 -0.00147 -0.00115 1.26309 D47 -3.04218 -0.00180 0.00000 -0.00839 -0.00853 -3.05071 D48 -0.90692 0.00607 0.00000 0.02400 0.02413 -0.88278 D49 0.04079 0.00020 0.00000 -0.01989 -0.01975 0.02103 D50 -0.37387 -0.00403 0.00000 -0.03415 -0.03400 -0.40787 D51 -1.99767 0.00629 0.00000 0.00984 0.00997 -1.98770 D52 2.18081 0.00089 0.00000 -0.02383 -0.02376 2.15706 D53 0.43872 0.00410 0.00000 -0.02183 -0.02207 0.41665 D54 0.02406 -0.00012 0.00000 -0.03608 -0.03632 -0.01225 D55 -1.59974 0.01020 0.00000 0.00791 0.00766 -1.59208 D56 2.57875 0.00480 0.00000 -0.02576 -0.02607 2.55268 D57 2.05792 -0.00584 0.00000 -0.03316 -0.03325 2.02467 D58 1.64326 -0.01006 0.00000 -0.04742 -0.04750 1.59577 D59 0.01946 0.00026 0.00000 -0.00342 -0.00353 0.01594 D60 -2.08524 -0.00515 0.00000 -0.03710 -0.03725 -2.12249 D61 -2.10110 -0.00050 0.00000 0.01155 0.01178 -2.08932 D62 -2.51575 -0.00473 0.00000 -0.00271 -0.00248 -2.51823 D63 2.14363 0.00559 0.00000 0.04128 0.04150 2.18513 D64 0.03893 0.00019 0.00000 0.00761 0.00777 0.04670 Item Value Threshold Converged? Maximum Force 0.075366 0.000450 NO RMS Force 0.014983 0.000300 NO Maximum Displacement 0.174484 0.001800 NO RMS Displacement 0.037912 0.001200 NO Predicted change in Energy=-1.901361D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.716788 -1.313323 0.163071 2 1 0 1.137371 -2.179043 0.635950 3 6 0 -0.664431 -1.260712 0.170508 4 1 0 -1.142061 -2.100699 0.634781 5 6 0 1.636370 -0.358568 -0.289199 6 1 0 1.765816 -0.285985 -1.351382 7 6 0 -1.528060 -0.234370 -0.262380 8 1 0 -1.682557 -0.209983 -1.326760 9 6 0 -2.831870 -0.389475 0.450057 10 7 0 -3.824586 -0.502548 1.005403 11 6 0 2.932804 -0.563210 0.405303 12 7 0 3.926409 -0.714274 0.950509 13 6 0 1.110841 2.799615 -0.893450 14 6 0 -1.107470 2.710343 -0.969983 15 8 0 0.007439 3.165336 -1.682265 16 8 0 -2.249758 2.998603 -1.276138 17 8 0 2.238173 3.200218 -1.120807 18 6 0 0.708022 1.874664 0.241736 19 1 0 1.137617 2.176275 1.175419 20 6 0 -0.702531 1.825115 0.208022 21 1 0 -1.174830 2.142655 1.119088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072370 0.000000 3 C 1.382241 2.075202 0.000000 4 H 2.073111 2.280778 1.072034 0.000000 5 C 1.400620 2.102149 2.513739 3.407116 0.000000 6 H 2.109372 2.815689 3.028588 3.961537 1.072501 7 C 2.526755 3.419543 1.409477 2.106437 3.166980 8 H 3.032130 3.959978 2.093424 2.777514 3.480501 9 C 3.678156 4.357980 2.352657 2.412026 4.529087 10 N 4.689452 5.250538 3.355360 3.144422 5.614158 11 C 2.352036 2.426457 3.671749 4.361313 1.484907 12 N 3.358659 3.165948 4.688583 5.264148 2.628246 13 C 4.264712 5.208340 4.557395 5.605723 3.258131 14 C 4.560879 5.614662 4.155271 5.071744 4.172570 15 O 4.895593 5.934076 4.845006 5.866957 4.124555 16 O 5.428114 6.475859 4.769466 5.557111 5.229401 17 O 4.933053 5.764930 5.476541 6.527465 3.703876 18 C 3.188970 4.095399 3.423344 4.402363 2.476095 19 H 3.657765 4.388602 4.008753 4.876652 2.969728 20 C 3.444747 4.427375 3.086290 3.973327 3.238234 21 H 4.054131 4.925117 3.569765 4.271029 4.017740 6 7 8 9 10 6 H 0.000000 7 C 3.469612 0.000000 8 H 3.449298 1.075811 0.000000 9 C 4.939090 1.493836 2.123728 0.000000 10 N 6.070743 2.636897 3.180074 1.143100 0.000000 11 C 2.127124 4.522526 4.942303 5.767465 6.784255 12 N 3.185953 5.608265 6.074600 6.784563 7.754081 13 C 3.187415 4.070271 4.128984 5.245977 6.234449 14 C 4.168838 3.057602 2.997719 3.820856 4.648390 15 O 3.887543 3.991470 3.791470 5.024456 5.946540 16 O 5.188353 3.464198 3.258727 3.846775 4.465822 17 O 3.525606 5.168926 5.200386 6.407718 7.415409 18 C 2.885369 3.114838 3.538474 4.207203 5.174829 19 H 3.583584 3.870957 4.461895 4.781846 5.641671 20 C 3.602946 2.268095 2.730866 3.081733 3.975054 21 H 4.544107 2.771908 3.431453 3.099205 3.745828 11 12 13 14 15 11 C 0.000000 12 N 1.143382 0.000000 13 C 4.039170 4.865699 0.000000 14 C 5.378789 6.384061 2.221425 0.000000 15 O 5.178586 6.110745 1.404806 1.399066 0.000000 16 O 6.509431 7.542444 3.388167 1.217229 2.299495 17 O 4.120062 4.739593 1.217806 3.384679 2.300571 18 C 3.304487 4.190821 1.518698 2.337227 2.420419 19 H 3.364602 4.022838 2.160899 3.150935 3.228297 20 C 4.354156 5.331686 2.334782 1.528168 2.423517 21 H 4.970297 5.849197 3.115477 2.165877 3.207992 16 17 18 19 20 16 O 0.000000 17 O 4.495142 0.000000 18 C 3.509365 2.440283 0.000000 19 H 4.261533 2.744510 1.071114 0.000000 20 C 2.444118 3.507768 1.411826 2.108392 0.000000 21 H 2.761381 4.217127 2.094444 2.313377 1.074216 21 21 H 0.000000 Stoichiometry C10H6N2O3 Framework group C1[X(C10H6N2O3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.929534 -2.137761 -0.464289 2 1 0 1.451814 -3.066102 -0.340262 3 6 0 -0.448806 -2.239329 -0.442978 4 1 0 -0.822494 -3.236658 -0.320709 5 6 0 1.731523 -0.991462 -0.531744 6 1 0 1.814813 -0.522914 -1.492880 7 6 0 -1.426328 -1.224338 -0.472479 8 1 0 -1.620581 -0.829890 -1.454338 9 6 0 -2.681500 -1.767011 0.128847 10 7 0 -3.637226 -2.180260 0.600538 11 6 0 3.066048 -1.295701 0.043956 12 7 0 4.088731 -1.528249 0.499328 13 6 0 0.869434 2.093908 0.062149 14 6 0 -1.329936 1.802352 -0.049652 15 8 0 -0.292763 2.602160 -0.541553 16 8 0 -2.505682 2.058684 -0.232848 17 8 0 1.941831 2.667789 0.001503 18 6 0 0.602750 0.781170 0.777719 19 1 0 1.033025 0.765309 1.758483 20 6 0 -0.795949 0.596997 0.723184 21 1 0 -1.264819 0.507800 1.685548 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6597809 0.5281323 0.3112000 Standard basis: 3-21G (6D, 7F) There are 147 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 147 basis functions, 243 primitive gaussians, 147 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 866.7375726931 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 147 RedAO= T NBF= 147 NBsUse= 147 1.00D-06 NBFU= 147 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=60876700. SCF Done: E(RHF) = -711.431054233 A.U. after 17 cycles Convg = 0.9185D-08 -V/T = 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.056639924 -0.009333939 0.003435236 2 1 -0.000622827 0.002801990 0.009031463 3 6 0.054561365 -0.014511031 0.003389304 4 1 0.000893434 0.002609173 0.009254046 5 6 0.032619056 0.013146857 0.017470467 6 1 -0.007122567 0.024084581 -0.002150767 7 6 -0.031988728 0.020481982 0.018504005 8 1 0.006956441 0.023754658 -0.002565546 9 6 0.010266141 0.016358838 -0.014587338 10 7 0.008303872 0.000572913 -0.003524738 11 6 -0.009010938 0.017414745 -0.013826573 12 7 -0.008231326 0.000715636 -0.003534698 13 6 0.077052380 0.004500969 -0.018206455 14 6 -0.075498021 -0.001703579 -0.022345942 15 8 -0.000401798 -0.022464861 0.040367096 16 8 0.051144232 -0.008117202 0.008752994 17 8 -0.050866631 -0.012660903 0.005535370 18 6 0.004196545 -0.008572007 -0.018042370 19 1 0.014422467 -0.017580518 0.000239246 20 6 -0.005736586 -0.012897262 -0.016207366 21 1 -0.014296587 -0.018601040 -0.000987434 ------------------------------------------------------------------- Cartesian Forces: Max 0.077052380 RMS 0.023470299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.052286357 RMS 0.011350035 Search for a saddle point. Step number 3 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.05102 -0.00459 -0.00234 -0.00130 0.00538 Eigenvalues --- 0.00670 0.00934 0.01226 0.01592 0.01638 Eigenvalues --- 0.02017 0.02353 0.02640 0.02810 0.03562 Eigenvalues --- 0.03713 0.04151 0.04530 0.04549 0.07295 Eigenvalues --- 0.07757 0.07814 0.08852 0.09357 0.09458 Eigenvalues --- 0.10535 0.11200 0.11413 0.11720 0.15009 Eigenvalues --- 0.15429 0.15665 0.15740 0.16325 0.18463 Eigenvalues --- 0.19634 0.21464 0.22514 0.23429 0.24294 Eigenvalues --- 0.26283 0.28462 0.30404 0.30448 0.32361 Eigenvalues --- 0.33776 0.36031 0.40191 0.40381 0.41250 Eigenvalues --- 0.47965 0.49302 0.52561 0.64363 0.66152 Eigenvalues --- 1.44101 1.44188 Eigenvectors required to have negative eigenvalues: R8 R13 R9 R14 D5 1 0.46544 0.41213 0.27730 0.21981 0.21541 D17 D9 D13 R10 A12 1 -0.20522 0.18344 -0.17318 0.16929 -0.15445 RFO step: Lambda0=1.137845294D-02 Lambda=-6.76198153D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.336 Iteration 1 RMS(Cart)= 0.04410039 RMS(Int)= 0.00081191 Iteration 2 RMS(Cart)= 0.00097305 RMS(Int)= 0.00035812 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00035812 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02648 0.00148 0.00000 0.00128 0.00128 2.02776 R2 2.61206 -0.03264 0.00000 -0.00721 -0.00693 2.60512 R3 2.64679 0.02574 0.00000 0.00457 0.00463 2.65142 R4 2.02585 0.00157 0.00000 0.00192 0.00192 2.02777 R5 2.66352 0.02540 0.00000 -0.00496 -0.00468 2.65885 R6 2.02673 0.00795 0.00000 0.00552 0.00565 2.03238 R7 2.80607 -0.02567 0.00000 -0.03704 -0.03704 2.76903 R8 4.67914 -0.01802 0.00000 -0.07656 -0.07662 4.60252 R9 5.61197 -0.01595 0.00000 -0.10036 -0.10039 5.51158 R10 5.45256 -0.01626 0.00000 -0.11031 -0.11043 5.34213 R11 2.03299 0.00780 0.00000 0.00061 0.00107 2.03406 R12 2.82294 -0.02660 0.00000 -0.04697 -0.04697 2.77597 R13 4.28608 -0.01915 0.00000 0.15036 0.15021 4.43629 R14 5.23815 -0.01729 0.00000 0.09181 0.09222 5.33036 R15 5.16059 -0.01676 0.00000 0.05887 0.05843 5.21902 R16 2.16015 -0.00898 0.00000 -0.00188 -0.00188 2.15826 R17 2.16068 -0.00893 0.00000 -0.00215 -0.00215 2.15853 R18 2.65470 -0.00920 0.00000 -0.01280 -0.01289 2.64181 R19 2.30132 -0.05229 0.00000 -0.02529 -0.02529 2.27603 R20 2.86992 -0.01214 0.00000 -0.01246 -0.01248 2.85745 R21 2.64385 -0.00920 0.00000 -0.00752 -0.00756 2.63629 R22 2.30023 -0.05212 0.00000 -0.02435 -0.02435 2.27587 R23 2.88782 -0.01244 0.00000 -0.02113 -0.02107 2.86675 R24 2.02411 0.00765 0.00000 0.00288 0.00290 2.02702 R25 2.66796 0.02207 0.00000 -0.01467 -0.01488 2.65308 R26 2.02997 0.00733 0.00000 -0.00020 -0.00033 2.02964 A1 2.00453 -0.00316 0.00000 -0.00422 -0.00416 2.00038 A2 2.02105 -0.00137 0.00000 -0.00101 -0.00098 2.02007 A3 2.25475 0.00450 0.00000 0.00466 0.00453 2.25927 A4 2.00172 -0.00292 0.00000 -0.00234 -0.00245 1.99927 A5 2.26314 0.00391 0.00000 0.00020 0.00030 2.26344 A6 2.01592 -0.00102 0.00000 0.00138 0.00132 2.01725 A7 2.03217 0.00507 0.00000 0.00971 0.00990 2.04207 A8 1.90525 0.01418 0.00000 0.02266 0.02277 1.92802 A9 1.87487 -0.00684 0.00000 0.00591 0.00561 1.88048 A10 1.88844 -0.00556 0.00000 -0.00381 -0.00454 1.88389 A11 1.94675 -0.00403 0.00000 0.00626 0.00535 1.95209 A12 2.03862 -0.00114 0.00000 -0.01126 -0.01101 2.02761 A13 1.92981 -0.00888 0.00000 -0.02637 -0.02651 1.90330 A14 1.60440 -0.01058 0.00000 -0.02914 -0.02888 1.57552 A15 1.99146 0.00538 0.00000 0.03665 0.03517 2.02663 A16 1.88884 0.01439 0.00000 0.03180 0.03115 1.91999 A17 1.95463 -0.00684 0.00000 -0.03677 -0.03665 1.91799 A18 1.97500 -0.00539 0.00000 -0.03009 -0.03015 1.94485 A19 1.92715 -0.00356 0.00000 0.01739 0.01546 1.94262 A20 2.08512 -0.00112 0.00000 -0.04990 -0.05002 2.03510 A21 1.88919 -0.00893 0.00000 -0.00453 -0.00428 1.88491 A22 1.53336 -0.01103 0.00000 -0.00060 -0.00016 1.53320 A23 2.13723 0.00316 0.00000 0.00333 0.00338 2.14060 A24 1.94974 -0.02128 0.00000 -0.02490 -0.02499 1.92475 A25 2.19621 0.01812 0.00000 0.02158 0.02162 2.21783 A26 2.14452 0.00323 0.00000 -0.00060 -0.00063 2.14390 A27 1.94946 -0.02117 0.00000 -0.02478 -0.02473 1.92473 A28 2.18920 0.01794 0.00000 0.02539 0.02536 2.21456 A29 1.82904 0.03394 0.00000 0.03158 0.03159 1.86063 A30 1.86459 -0.00736 0.00000 -0.04090 -0.04089 1.82370 A31 1.91539 0.00085 0.00000 0.01447 0.01435 1.92974 A32 1.51689 -0.00986 0.00000 -0.04588 -0.04559 1.47131 A33 2.14733 -0.00120 0.00000 -0.00381 -0.00346 2.14386 A34 1.90372 0.00082 0.00000 -0.00277 -0.00335 1.90038 A35 1.95378 -0.00002 0.00000 0.01667 0.01597 1.96975 A36 1.84266 0.00447 0.00000 0.00854 0.00865 1.85131 A37 2.01685 0.00345 0.00000 0.01577 0.01552 2.03237 A38 1.84385 -0.00760 0.00000 -0.01332 -0.01324 1.83061 A39 1.98282 0.00126 0.00000 -0.01573 -0.01615 1.96667 A40 1.47400 -0.01040 0.00000 -0.01374 -0.01344 1.46057 A41 1.98026 0.00104 0.00000 -0.01414 -0.01407 1.96620 A42 2.14024 -0.00144 0.00000 -0.02883 -0.02885 2.11139 A43 1.83674 0.00444 0.00000 0.01250 0.01232 1.84906 A44 1.94555 0.00021 0.00000 0.01811 0.01715 1.96270 A45 1.99177 0.00343 0.00000 0.02706 0.02657 2.01833 A46 3.14049 0.00139 0.00000 -0.00168 -0.00168 3.13881 A47 3.13880 0.00148 0.00000 -0.00060 -0.00060 3.13819 A48 3.15383 0.00156 0.00000 0.00605 0.00605 3.15988 A49 3.12913 -0.00136 0.00000 -0.00573 -0.00573 3.12340 D1 -0.01629 0.00008 0.00000 0.01101 0.01121 -0.00508 D2 3.04656 -0.00061 0.00000 -0.00141 -0.00124 3.04532 D3 -3.07245 0.00075 0.00000 0.01968 0.02003 -3.05242 D4 -0.00960 0.00006 0.00000 0.00726 0.00758 -0.00202 D5 1.88646 0.00864 0.00000 0.06939 0.06968 1.95614 D6 -0.33642 -0.00256 0.00000 0.03261 0.03249 -0.30393 D7 -2.42953 0.00408 0.00000 0.04804 0.04817 -2.38136 D8 -2.05950 0.00612 0.00000 0.05823 0.05830 -2.00120 D9 -1.34123 0.00789 0.00000 0.06052 0.06066 -1.28058 D10 2.71907 -0.00331 0.00000 0.02374 0.02346 2.74253 D11 0.62595 0.00334 0.00000 0.03917 0.03915 0.66510 D12 0.99599 0.00537 0.00000 0.04936 0.04927 1.04526 D13 1.39681 -0.00731 0.00000 -0.07556 -0.07601 1.32081 D14 -2.73364 0.00262 0.00000 -0.00391 -0.00298 -2.73662 D15 -0.65260 -0.00323 0.00000 -0.01112 -0.01093 -0.66353 D16 -1.06472 -0.00542 0.00000 -0.00111 -0.00099 -1.06571 D17 -1.82405 -0.00806 0.00000 -0.08819 -0.08870 -1.91275 D18 0.32868 0.00187 0.00000 -0.01655 -0.01567 0.31301 D19 2.40973 -0.00398 0.00000 -0.02375 -0.02363 2.38610 D20 1.99761 -0.00617 0.00000 -0.01375 -0.01368 1.98392 D21 -2.52291 -0.00257 0.00000 -0.03832 -0.03815 -2.56106 D22 -0.53332 -0.00080 0.00000 -0.04281 -0.04284 -0.57616 D23 1.68286 -0.01056 0.00000 -0.05434 -0.05387 1.62899 D24 -2.61074 -0.00879 0.00000 -0.05883 -0.05856 -2.66929 D25 2.50868 0.00211 0.00000 -0.00931 -0.00905 2.49963 D26 0.50416 0.00076 0.00000 -0.00819 -0.00782 0.49634 D27 -1.69367 0.00999 0.00000 0.00487 0.00465 -1.68902 D28 2.58500 0.00864 0.00000 0.00599 0.00587 2.59087 D29 -2.96171 0.00022 0.00000 -0.01528 -0.01569 -2.97740 D30 0.17544 -0.00095 0.00000 -0.01296 -0.01329 0.16216 D31 1.91701 0.00268 0.00000 0.00799 0.00790 1.92491 D32 1.78014 0.00128 0.00000 -0.00884 -0.00938 1.77077 D33 -2.32962 -0.00450 0.00000 -0.03024 -0.03052 -2.36014 D34 -0.12137 0.00298 0.00000 0.00637 0.00644 -0.11494 D35 -1.22921 0.00141 0.00000 0.01035 0.01038 -1.21883 D36 -1.36607 0.00001 0.00000 -0.00649 -0.00690 -1.37298 D37 0.80735 -0.00576 0.00000 -0.02788 -0.02805 0.77931 D38 3.01560 0.00171 0.00000 0.00873 0.00891 3.02451 D39 2.97928 0.00001 0.00000 0.01137 0.01184 2.99112 D40 -0.16469 0.00088 0.00000 0.01615 0.01646 -0.14823 D41 -2.00952 -0.00259 0.00000 0.00264 0.00319 -2.00633 D42 -1.87605 -0.00112 0.00000 0.00234 0.00231 -1.87374 D43 0.09334 -0.00265 0.00000 -0.01570 -0.01575 0.07759 D44 2.26126 0.00463 0.00000 0.03664 0.03694 2.29820 D45 1.12962 -0.00172 0.00000 0.00752 0.00799 1.13761 D46 1.26309 -0.00025 0.00000 0.00723 0.00711 1.27021 D47 -3.05071 -0.00178 0.00000 -0.01081 -0.01095 -3.06165 D48 -0.88278 0.00550 0.00000 0.04152 0.04175 -0.84104 D49 0.02103 0.00013 0.00000 0.02532 0.02522 0.04626 D50 -0.40787 -0.00355 0.00000 0.02776 0.02808 -0.37980 D51 -1.98770 0.00591 0.00000 0.04167 0.04184 -1.94586 D52 2.15706 0.00043 0.00000 -0.00631 -0.00649 2.15056 D53 0.41665 0.00330 0.00000 0.03719 0.03682 0.45348 D54 -0.01225 -0.00038 0.00000 0.03963 0.03968 0.02743 D55 -1.59208 0.00909 0.00000 0.05353 0.05345 -1.53863 D56 2.55268 0.00361 0.00000 0.00556 0.00511 2.55779 D57 2.02467 -0.00569 0.00000 -0.01093 -0.01110 2.01358 D58 1.59577 -0.00936 0.00000 -0.00849 -0.00824 1.58752 D59 0.01594 0.00010 0.00000 0.00541 0.00553 0.02146 D60 -2.12249 -0.00538 0.00000 -0.04256 -0.04281 -2.16530 D61 -2.08932 0.00000 0.00000 0.02763 0.02755 -2.06178 D62 -2.51823 -0.00367 0.00000 0.03007 0.03040 -2.48783 D63 2.18513 0.00579 0.00000 0.04397 0.04417 2.22930 D64 0.04670 0.00031 0.00000 -0.00400 -0.00417 0.04253 Item Value Threshold Converged? Maximum Force 0.052286 0.000450 NO RMS Force 0.011350 0.000300 NO Maximum Displacement 0.196644 0.001800 NO RMS Displacement 0.044007 0.001200 NO Predicted change in Energy=-1.657756D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.705071 -1.297944 0.175906 2 1 0 1.143141 -2.143482 0.670463 3 6 0 -0.673280 -1.276372 0.187944 4 1 0 -1.127896 -2.110889 0.686283 5 6 0 1.607664 -0.332632 -0.295378 6 1 0 1.698485 -0.228545 -1.361961 7 6 0 -1.560307 -0.282750 -0.265433 8 1 0 -1.687104 -0.211616 -1.331947 9 6 0 -2.853865 -0.413895 0.418244 10 7 0 -3.852421 -0.506441 0.964799 11 6 0 2.913338 -0.493692 0.349917 12 7 0 3.924303 -0.610215 0.868663 13 6 0 1.152060 2.753062 -0.871786 14 6 0 -1.085044 2.705383 -0.963615 15 8 0 0.053365 3.125784 -1.651728 16 8 0 -2.200770 3.010286 -1.299218 17 8 0 2.273833 3.119811 -1.112121 18 6 0 0.708848 1.860434 0.265409 19 1 0 1.154985 2.128103 1.203437 20 6 0 -0.694351 1.844036 0.222465 21 1 0 -1.190557 2.142207 1.127139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073045 0.000000 3 C 1.378573 2.069804 0.000000 4 H 2.069090 2.271327 1.073050 0.000000 5 C 1.403072 2.104236 2.515343 3.407220 0.000000 6 H 2.120264 2.847127 3.020831 3.965723 1.075491 7 C 2.521376 3.412750 1.407002 2.105905 3.168506 8 H 3.029229 3.968884 2.114619 2.827225 3.456099 9 C 3.675091 4.362470 2.356237 2.435282 4.518971 10 N 4.692501 5.265186 3.362028 3.174092 5.606317 11 C 2.356595 2.440932 3.674595 4.365781 1.465309 12 N 3.363976 3.181988 4.695201 5.273519 2.607462 13 C 4.208100 5.133688 4.548762 5.593192 3.171960 14 C 4.530965 5.580906 4.165335 5.091216 4.114214 15 O 4.830563 5.860490 4.826115 5.855290 4.026931 16 O 5.401920 6.451566 4.787516 5.596401 5.165942 17 O 4.861747 5.670831 5.449960 6.493554 3.609738 18 C 3.159648 4.047718 3.428678 4.395700 2.435548 19 H 3.605001 4.304722 3.995526 4.842318 2.916604 20 C 3.439852 4.413318 3.120670 4.005561 3.210189 21 H 4.041397 4.901207 3.582784 4.276343 3.997302 6 7 8 9 10 6 H 0.000000 7 C 3.438756 0.000000 8 H 3.385765 1.076378 0.000000 9 C 4.891562 1.468981 2.113153 0.000000 10 N 6.025247 2.610995 3.170262 1.142104 0.000000 11 C 2.115820 4.520692 4.906353 5.768159 6.793654 12 N 3.174211 5.610201 6.040650 6.795953 7.778010 13 C 3.070641 4.115915 4.130607 5.266994 6.248378 14 C 4.063822 3.105201 3.001172 3.842936 4.657571 15 O 3.747254 4.017942 3.777530 5.026539 5.940912 16 O 5.069334 3.510411 3.262756 3.886029 4.496787 17 O 3.406601 5.195665 5.180324 6.412673 7.415813 18 C 2.826933 3.166086 3.547609 4.229522 5.186176 19 H 3.525684 3.916963 4.469891 4.811358 5.663205 20 C 3.540009 2.347582 2.761786 3.130508 4.006146 21 H 4.490284 2.820707 3.440080 3.130940 3.758618 11 12 13 14 15 11 C 0.000000 12 N 1.142245 0.000000 13 C 3.890511 4.693200 0.000000 14 C 5.286446 6.280445 2.239496 0.000000 15 O 5.028582 5.940894 1.397985 1.395067 0.000000 16 O 6.414951 7.438026 3.389738 1.204341 2.284453 17 O 3.950181 4.534385 1.204425 3.387604 2.285102 18 C 3.226272 4.099655 1.512096 2.332914 2.388762 19 H 3.270185 3.908909 2.167287 3.169716 3.218836 20 C 4.300771 5.269998 2.330869 1.517019 2.390514 21 H 4.939027 5.814157 3.139538 2.167845 3.199511 16 17 18 19 20 16 O 0.000000 17 O 4.479851 0.000000 18 C 3.498012 2.435733 0.000000 19 H 4.278156 2.756286 1.072651 0.000000 20 C 2.438228 3.495546 1.403952 2.112592 0.000000 21 H 2.767905 4.239339 2.104689 2.346825 1.074040 21 21 H 0.000000 Stoichiometry C10H6N2O3 Framework group C1[X(C10H6N2O3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.707817 -2.207632 -0.431968 2 1 0 1.158031 -3.169229 -0.276838 3 6 0 -0.670667 -2.209837 -0.416548 4 1 0 -1.113197 -3.174153 -0.256242 5 6 0 1.596635 -1.125440 -0.518419 6 1 0 1.683664 -0.640196 -1.474267 7 6 0 -1.571642 -1.131052 -0.480747 8 1 0 -1.701780 -0.679368 -1.449062 9 6 0 -2.861817 -1.518194 0.105318 10 7 0 -3.857834 -1.815768 0.578395 11 6 0 2.905766 -1.492706 0.027862 12 7 0 3.919344 -1.776381 0.471611 13 6 0 1.099403 1.952855 0.063119 14 6 0 -1.137089 1.912649 -0.045637 15 8 0 -0.005841 2.568890 -0.531269 16 8 0 -2.257465 2.304015 -0.250639 17 8 0 2.215735 2.396384 -0.024780 18 6 0 0.670488 0.702691 0.797665 19 1 0 1.115216 0.617464 1.770051 20 6 0 -0.732470 0.684739 0.748006 21 1 0 -1.230478 0.627776 1.697904 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6771055 0.5283755 0.3147783 Standard basis: 3-21G (6D, 7F) There are 147 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 147 basis functions, 243 primitive gaussians, 147 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 870.6654369211 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 147 RedAO= T NBF= 147 NBsUse= 147 1.00D-06 NBFU= 147 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=60876700. SCF Done: E(RHF) = -711.447478923 A.U. after 17 cycles Convg = 0.8323D-08 -V/T = 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.037496288 -0.006538281 0.001001139 2 1 -0.000291208 0.004091284 0.009552545 3 6 0.036771038 -0.008207829 0.000473831 4 1 0.000632962 0.004114304 0.009780884 5 6 0.021294786 0.007177798 0.010208402 6 1 -0.008911325 0.023135104 0.000838985 7 6 -0.021240719 0.009971538 0.011097965 8 1 0.009110856 0.023141434 -0.000258297 9 6 0.005415344 0.013177280 -0.010350637 10 7 0.005191896 0.000174034 -0.002092578 11 6 -0.005097364 0.013736201 -0.009630510 12 7 -0.005269982 0.000190680 -0.002087795 13 6 0.051191834 -0.003594421 -0.014379329 14 6 -0.049607405 -0.005151293 -0.017366186 15 8 -0.000810666 -0.015100652 0.027946829 16 8 0.030065708 -0.004452228 0.005398768 17 8 -0.030194518 -0.005639031 0.003092186 18 6 0.000449359 -0.005441338 -0.011282107 19 1 0.012474973 -0.018524025 -0.001111647 20 6 -0.000978811 -0.007096596 -0.009408935 21 1 -0.012700472 -0.019163964 -0.001423514 ------------------------------------------------------------------- Cartesian Forces: Max 0.051191834 RMS 0.016016354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030485705 RMS 0.008013894 Search for a saddle point. Step number 4 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06177 -0.00403 -0.00218 -0.00104 0.00541 Eigenvalues --- 0.00670 0.00934 0.01097 0.01528 0.01591 Eigenvalues --- 0.02017 0.02242 0.02611 0.02808 0.03557 Eigenvalues --- 0.03692 0.04141 0.04471 0.04526 0.07288 Eigenvalues --- 0.07762 0.07799 0.08847 0.09343 0.09454 Eigenvalues --- 0.10596 0.11188 0.11411 0.11715 0.14992 Eigenvalues --- 0.15399 0.15656 0.15760 0.16317 0.18441 Eigenvalues --- 0.19635 0.21446 0.22471 0.23423 0.24813 Eigenvalues --- 0.26467 0.28448 0.30379 0.30419 0.32349 Eigenvalues --- 0.33749 0.35999 0.40235 0.40381 0.41440 Eigenvalues --- 0.47952 0.49336 0.52516 0.64361 0.67042 Eigenvalues --- 1.44103 1.44193 Eigenvectors required to have negative eigenvalues: R8 R13 D5 R9 D17 1 0.42776 0.40771 0.23339 0.23156 -0.22981 R14 D9 D13 A12 A20 1 0.20153 0.20040 -0.19686 -0.15671 -0.15650 RFO step: Lambda0=2.337046515D-03 Lambda=-5.47445076D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.304 Iteration 1 RMS(Cart)= 0.04046597 RMS(Int)= 0.00061686 Iteration 2 RMS(Cart)= 0.00066511 RMS(Int)= 0.00024759 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00024759 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02776 0.00106 0.00000 0.00119 0.00119 2.02895 R2 2.60512 -0.02115 0.00000 -0.00601 -0.00588 2.59925 R3 2.65142 0.01620 0.00000 -0.00372 -0.00353 2.64789 R4 2.02777 0.00107 0.00000 0.00076 0.00076 2.02853 R5 2.65885 0.01617 0.00000 0.00540 0.00539 2.66423 R6 2.03238 0.00536 0.00000 0.00037 0.00063 2.03301 R7 2.76903 -0.01593 0.00000 -0.01890 -0.01890 2.75014 R8 4.60252 -0.01458 0.00000 0.08987 0.08968 4.69220 R9 5.51158 -0.01446 0.00000 0.05542 0.05565 5.56724 R10 5.34213 -0.01520 0.00000 0.02183 0.02158 5.36371 R11 2.03406 0.00558 0.00000 0.00384 0.00360 2.03766 R12 2.77597 -0.01632 0.00000 -0.01218 -0.01218 2.76380 R13 4.43629 -0.01479 0.00000 -0.13670 -0.13660 4.29969 R14 5.33036 -0.01514 0.00000 -0.15053 -0.15050 5.17986 R15 5.21902 -0.01531 0.00000 -0.14401 -0.14397 5.07505 R16 2.15826 -0.00555 0.00000 -0.00114 -0.00114 2.15712 R17 2.15853 -0.00563 0.00000 -0.00083 -0.00083 2.15771 R18 2.64181 -0.00561 0.00000 -0.00114 -0.00114 2.64067 R19 2.27603 -0.03046 0.00000 -0.00545 -0.00545 2.27058 R20 2.85745 -0.00727 0.00000 -0.01079 -0.01069 2.84675 R21 2.63629 -0.00554 0.00000 -0.00742 -0.00752 2.62878 R22 2.27587 -0.03049 0.00000 -0.00584 -0.00584 2.27003 R23 2.86675 -0.00749 0.00000 -0.00253 -0.00259 2.86416 R24 2.02702 0.00539 0.00000 0.00047 0.00040 2.02741 R25 2.65308 0.01401 0.00000 -0.00464 -0.00470 2.64838 R26 2.02964 0.00536 0.00000 0.00285 0.00268 2.03232 A1 2.00038 -0.00167 0.00000 0.00198 0.00186 2.00224 A2 2.02007 -0.00134 0.00000 -0.00079 -0.00086 2.01922 A3 2.25927 0.00298 0.00000 -0.00169 -0.00152 2.25775 A4 1.99927 -0.00163 0.00000 0.00088 0.00092 2.00020 A5 2.26344 0.00273 0.00000 0.00084 0.00078 2.26421 A6 2.01725 -0.00115 0.00000 -0.00203 -0.00203 2.01522 A7 2.04207 0.00401 0.00000 0.02594 0.02499 2.06706 A8 1.92802 0.01158 0.00000 0.02521 0.02455 1.95257 A9 1.88048 -0.00572 0.00000 -0.03285 -0.03270 1.84778 A10 1.88389 -0.00504 0.00000 -0.02944 -0.02943 1.85446 A11 1.95209 -0.00271 0.00000 0.01174 0.01048 1.96258 A12 2.02761 -0.00129 0.00000 -0.03633 -0.03634 1.99126 A13 1.90330 -0.00757 0.00000 -0.00556 -0.00531 1.89799 A14 1.57552 -0.00878 0.00000 -0.00308 -0.00274 1.57278 A15 2.02663 0.00424 0.00000 0.00412 0.00425 2.03088 A16 1.91999 0.01162 0.00000 0.01703 0.01719 1.93717 A17 1.91799 -0.00576 0.00000 0.01062 0.01052 1.92851 A18 1.94485 -0.00490 0.00000 0.00581 0.00538 1.95023 A19 1.94262 -0.00246 0.00000 0.00269 0.00218 1.94480 A20 2.03510 -0.00145 0.00000 -0.00005 0.00022 2.03531 A21 1.88491 -0.00748 0.00000 -0.02808 -0.02807 1.85684 A22 1.53320 -0.00905 0.00000 -0.03762 -0.03770 1.49550 A23 2.14060 0.00221 0.00000 -0.00158 -0.00164 2.13896 A24 1.92475 -0.01542 0.00000 -0.01497 -0.01484 1.90991 A25 2.21783 0.01320 0.00000 0.01654 0.01648 2.23430 A26 2.14390 0.00219 0.00000 0.00271 0.00276 2.14666 A27 1.92473 -0.01520 0.00000 -0.01475 -0.01486 1.90987 A28 2.21456 0.01301 0.00000 0.01205 0.01210 2.22666 A29 1.86063 0.02408 0.00000 0.02010 0.02008 1.88072 A30 1.82370 -0.00680 0.00000 -0.01556 -0.01545 1.80825 A31 1.92974 0.00080 0.00000 -0.01626 -0.01651 1.91323 A32 1.47131 -0.00869 0.00000 -0.01670 -0.01650 1.45480 A33 2.14386 -0.00114 0.00000 -0.01664 -0.01661 2.12726 A34 1.90038 0.00015 0.00000 -0.01623 -0.01619 1.88419 A35 1.96975 0.00065 0.00000 0.01553 0.01494 1.98469 A36 1.85131 0.00360 0.00000 0.00796 0.00766 1.85897 A37 2.03237 0.00306 0.00000 0.02127 0.02096 2.05334 A38 1.83061 -0.00676 0.00000 -0.03636 -0.03623 1.79438 A39 1.96667 0.00110 0.00000 0.01976 0.01971 1.98638 A40 1.46057 -0.00894 0.00000 -0.04642 -0.04648 1.41409 A41 1.96620 0.00043 0.00000 0.00831 0.00785 1.97405 A42 2.11139 -0.00146 0.00000 -0.00379 -0.00354 2.10785 A43 1.84906 0.00333 0.00000 0.00411 0.00433 1.85339 A44 1.96270 0.00091 0.00000 0.01318 0.01276 1.97546 A45 2.01833 0.00318 0.00000 0.01064 0.01044 2.02877 A46 3.13881 0.00104 0.00000 0.00064 0.00064 3.13945 A47 3.13819 0.00113 0.00000 -0.00004 -0.00004 3.13816 A48 3.15988 0.00102 0.00000 0.00300 0.00300 3.16288 A49 3.12340 -0.00083 0.00000 -0.00185 -0.00185 3.12156 D1 -0.00508 0.00007 0.00000 -0.01015 -0.01040 -0.01548 D2 3.04532 -0.00066 0.00000 -0.01470 -0.01503 3.03029 D3 -3.05242 0.00075 0.00000 -0.00338 -0.00360 -3.05603 D4 -0.00202 0.00003 0.00000 -0.00793 -0.00823 -0.01025 D5 1.95614 0.00932 0.00000 0.06505 0.06535 2.02150 D6 -0.30393 -0.00161 0.00000 0.00029 -0.00035 -0.30429 D7 -2.38136 0.00438 0.00000 0.01243 0.01225 -2.36911 D8 -2.00120 0.00609 0.00000 0.00663 0.00657 -1.99463 D9 -1.28058 0.00862 0.00000 0.05834 0.05862 -1.22196 D10 2.74253 -0.00231 0.00000 -0.00642 -0.00709 2.73544 D11 0.66510 0.00368 0.00000 0.00572 0.00551 0.67062 D12 1.04526 0.00539 0.00000 -0.00008 -0.00016 1.04510 D13 1.32081 -0.00852 0.00000 -0.03400 -0.03406 1.28675 D14 -2.73662 0.00202 0.00000 -0.01152 -0.01148 -2.74811 D15 -0.66353 -0.00358 0.00000 -0.02906 -0.02894 -0.69248 D16 -1.06571 -0.00534 0.00000 -0.04502 -0.04529 -1.11100 D17 -1.91275 -0.00927 0.00000 -0.03846 -0.03859 -1.95133 D18 0.31301 0.00127 0.00000 -0.01598 -0.01601 0.29699 D19 2.38610 -0.00433 0.00000 -0.03351 -0.03347 2.35263 D20 1.98392 -0.00609 0.00000 -0.04948 -0.04982 1.93410 D21 -2.56106 -0.00250 0.00000 0.00497 0.00465 -2.55641 D22 -0.57616 -0.00153 0.00000 -0.00123 -0.00154 -0.57770 D23 1.62899 -0.00877 0.00000 -0.00301 -0.00300 1.62600 D24 -2.66929 -0.00780 0.00000 -0.00920 -0.00918 -2.67847 D25 2.49963 0.00217 0.00000 0.01899 0.01869 2.51832 D26 0.49634 0.00162 0.00000 0.02570 0.02554 0.52188 D27 -1.68902 0.00838 0.00000 0.02884 0.02848 -1.66054 D28 2.59087 0.00783 0.00000 0.03556 0.03534 2.62621 D29 -2.97740 -0.00070 0.00000 -0.01155 -0.01177 -2.98917 D30 0.16216 -0.00150 0.00000 -0.01336 -0.01353 0.14863 D31 1.92491 0.00192 0.00000 -0.01155 -0.01181 1.91310 D32 1.77077 0.00030 0.00000 -0.01111 -0.01108 1.75969 D33 -2.36014 -0.00466 0.00000 -0.03424 -0.03442 -2.39455 D34 -0.11494 0.00254 0.00000 0.01039 0.01045 -0.10449 D35 -1.21883 0.00107 0.00000 -0.01349 -0.01372 -1.23255 D36 -1.37298 -0.00056 0.00000 -0.01305 -0.01298 -1.38596 D37 0.77931 -0.00551 0.00000 -0.03618 -0.03632 0.74299 D38 3.02451 0.00168 0.00000 0.00845 0.00855 3.03305 D39 2.99112 0.00096 0.00000 0.01835 0.01852 3.00964 D40 -0.14823 0.00140 0.00000 0.01248 0.01263 -0.13561 D41 -2.00633 -0.00175 0.00000 -0.01486 -0.01494 -2.02127 D42 -1.87374 -0.00025 0.00000 -0.00419 -0.00387 -1.87761 D43 0.07759 -0.00217 0.00000 -0.00779 -0.00775 0.06984 D44 2.29820 0.00495 0.00000 0.01766 0.01783 2.31604 D45 1.13761 -0.00127 0.00000 -0.02101 -0.02116 1.11645 D46 1.27021 0.00023 0.00000 -0.01034 -0.01010 1.26011 D47 -3.06165 -0.00169 0.00000 -0.01394 -0.01398 -3.07563 D48 -0.84104 0.00543 0.00000 0.01150 0.01161 -0.82943 D49 0.04626 0.00016 0.00000 -0.01062 -0.01051 0.03575 D50 -0.37980 -0.00278 0.00000 -0.02744 -0.02761 -0.40741 D51 -1.94586 0.00572 0.00000 0.02048 0.02048 -1.92537 D52 2.15056 -0.00030 0.00000 -0.00731 -0.00731 2.14326 D53 0.45348 0.00274 0.00000 -0.01201 -0.01204 0.44144 D54 0.02743 -0.00020 0.00000 -0.02883 -0.02915 -0.00172 D55 -1.53863 0.00831 0.00000 0.01910 0.01895 -1.51969 D56 2.55779 0.00229 0.00000 -0.00870 -0.00884 2.54894 D57 2.01358 -0.00550 0.00000 -0.03221 -0.03218 1.98140 D58 1.58752 -0.00844 0.00000 -0.04902 -0.04928 1.53824 D59 0.02146 0.00006 0.00000 -0.00110 -0.00119 0.02028 D60 -2.16530 -0.00596 0.00000 -0.02890 -0.02898 -2.19428 D61 -2.06178 0.00058 0.00000 0.01055 0.01083 -2.05095 D62 -2.48783 -0.00235 0.00000 -0.00627 -0.00627 -2.49410 D63 2.22930 0.00615 0.00000 0.04166 0.04182 2.27112 D64 0.04253 0.00013 0.00000 0.01386 0.01403 0.05656 Item Value Threshold Converged? Maximum Force 0.030486 0.000450 NO RMS Force 0.008014 0.000300 NO Maximum Displacement 0.205102 0.001800 NO RMS Displacement 0.040393 0.001200 NO Predicted change in Energy=-1.388662D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.711955 -1.303816 0.180166 2 1 0 1.135501 -2.147777 0.691164 3 6 0 -0.662578 -1.254692 0.192034 4 1 0 -1.134738 -2.075130 0.698245 5 6 0 1.630626 -0.362924 -0.303709 6 1 0 1.701576 -0.216231 -1.367121 7 6 0 -1.532172 -0.244257 -0.266780 8 1 0 -1.635934 -0.151016 -1.336000 9 6 0 -2.835435 -0.336360 0.390517 10 7 0 -3.844087 -0.397905 0.921416 11 6 0 2.934971 -0.505241 0.325858 12 7 0 3.950677 -0.607496 0.837337 13 6 0 1.133415 2.742190 -0.856411 14 6 0 -1.114755 2.646010 -0.956343 15 8 0 0.020967 3.083038 -1.630337 16 8 0 -2.230342 2.913408 -1.312665 17 8 0 2.242050 3.128183 -1.112607 18 6 0 0.698420 1.861648 0.285858 19 1 0 1.157404 2.112025 1.222701 20 6 0 -0.701430 1.812418 0.240097 21 1 0 -1.216596 2.084558 1.144063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073676 0.000000 3 C 1.375462 2.068772 0.000000 4 H 2.067270 2.271411 1.073454 0.000000 5 C 1.401203 2.102528 2.509940 3.403351 0.000000 6 H 2.134546 2.878863 3.016387 3.970632 1.075824 7 C 2.521613 3.414311 1.409852 2.107445 3.165239 8 H 3.023291 3.972064 2.121417 2.844567 3.432338 9 C 3.682959 4.374922 2.367284 2.451609 4.519773 10 N 4.704003 5.283120 3.374623 3.194286 5.610226 11 C 2.366590 2.463629 3.677220 4.377871 1.455309 12 N 3.377286 3.212328 4.702914 5.294784 2.597006 13 C 4.197890 5.129013 4.505540 5.546895 3.192872 14 C 4.497738 5.546019 4.091297 5.002722 4.125135 15 O 4.795818 5.830349 4.754384 5.776213 4.028100 16 O 5.354496 6.399986 4.700538 5.489046 5.163276 17 O 4.863648 5.684523 5.417430 6.461915 3.635379 18 C 3.167257 4.053493 3.401866 4.362196 2.483006 19 H 3.599066 4.292892 3.963507 4.802212 2.946055 20 C 3.422304 4.388727 3.067733 3.938361 3.235170 21 H 4.016153 4.863140 3.516231 4.184311 4.024038 6 7 8 9 10 6 H 0.000000 7 C 3.415942 0.000000 8 H 3.338292 1.078282 0.000000 9 C 4.867051 1.462537 2.110454 0.000000 10 N 6.002065 2.603914 3.167463 1.141500 0.000000 11 C 2.114466 4.513834 4.876517 5.773239 6.806015 12 N 3.173512 5.604699 6.011821 6.806209 7.798035 13 C 3.055468 4.046218 4.033601 5.175332 6.147877 14 C 4.036444 3.000563 2.870387 3.697202 4.498962 15 O 3.711994 3.916940 3.645691 4.892358 5.793708 16 O 5.025692 3.398848 3.121628 3.718597 4.308142 17 O 3.397351 5.131620 5.083484 6.327977 7.321995 18 C 2.838352 3.117016 3.482879 4.162970 5.113109 19 H 3.524780 3.873556 4.412600 4.757087 5.604055 20 C 3.531714 2.275296 2.685601 3.032136 3.902053 21 H 4.485019 2.741066 3.365166 3.008208 3.621589 11 12 13 14 15 11 C 0.000000 12 N 1.141808 0.000000 13 C 3.897329 4.693202 0.000000 14 C 5.289112 6.281815 2.252444 0.000000 15 O 5.019348 5.928918 1.397382 1.391088 0.000000 16 O 6.407213 7.431303 3.398873 1.201249 2.279930 17 O 3.968764 4.547195 1.201541 3.394857 2.281072 18 C 3.256674 4.120434 1.506437 2.333644 2.371189 19 H 3.288488 3.917483 2.172646 3.193131 3.220898 20 C 4.313040 5.277763 2.330978 1.515646 2.373785 21 H 4.961051 5.834548 3.155460 2.176535 3.197783 16 17 18 19 20 16 O 0.000000 17 O 4.482013 0.000000 18 C 3.498445 2.437747 0.000000 19 H 4.306636 2.768158 1.072861 0.000000 20 C 2.441479 3.496444 1.401463 2.123803 0.000000 21 H 2.783915 4.259571 2.110330 2.375461 1.075458 21 21 H 0.000000 Stoichiometry C10H6N2O3 Framework group C1[X(C10H6N2O3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.844075 -2.168075 -0.424286 2 1 0 1.334618 -3.107558 -0.252473 3 6 0 -0.530051 -2.223898 -0.400709 4 1 0 -0.934654 -3.203116 -0.228280 5 6 0 1.686456 -1.053407 -0.530500 6 1 0 1.723900 -0.527120 -1.468060 7 6 0 -1.475573 -1.180104 -0.465243 8 1 0 -1.608933 -0.713752 -1.428270 9 6 0 -2.754868 -1.595783 0.108892 10 7 0 -3.745137 -1.916475 0.577449 11 6 0 3.010989 -1.321347 0.009632 12 7 0 4.042308 -1.529715 0.453130 13 6 0 0.969362 1.997717 0.078469 14 6 0 -1.268897 1.785529 -0.058201 15 8 0 -0.180298 2.516014 -0.523466 16 8 0 -2.407535 2.084174 -0.297604 17 8 0 2.043591 2.527623 -0.016048 18 6 0 0.619906 0.735030 0.822009 19 1 0 1.081555 0.661105 1.787641 20 6 0 -0.774127 0.606855 0.756117 21 1 0 -1.286373 0.496180 1.695247 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7000517 0.5265047 0.3191157 Standard basis: 3-21G (6D, 7F) There are 147 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 147 basis functions, 243 primitive gaussians, 147 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 874.6828953213 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 147 RedAO= T NBF= 147 NBsUse= 147 1.00D-06 NBFU= 147 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=60876700. SCF Done: E(RHF) = -711.461134643 A.U. after 17 cycles Convg = 0.6585D-08 -V/T = 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.029403721 -0.004834983 0.000379579 2 1 -0.000281998 0.004415814 0.009055195 3 6 0.027535313 -0.007951993 0.000278338 4 1 0.000755323 0.004362991 0.009472289 5 6 0.015634187 0.007578608 0.007107644 6 1 -0.009293919 0.021175974 0.002629444 7 6 -0.015592840 0.011847131 0.007898723 8 1 0.009257518 0.020831202 0.001590866 9 6 0.004843389 0.010208154 -0.008689802 10 7 0.003927045 0.000026260 -0.001489062 11 6 -0.004032943 0.011131248 -0.007997238 12 7 -0.003863047 0.000053876 -0.001507759 13 6 0.041383589 -0.003570250 -0.012295637 14 6 -0.039179402 -0.005922800 -0.014514893 15 8 -0.000444237 -0.011093049 0.020784289 16 8 0.024942074 -0.003292747 0.005099156 17 8 -0.025013755 -0.005258325 0.003114173 18 6 0.002487764 -0.005344741 -0.009232670 19 1 0.010759423 -0.017557480 -0.001935834 20 6 -0.003860955 -0.008437382 -0.007061624 21 1 -0.010558809 -0.018367509 -0.002685175 ------------------------------------------------------------------- Cartesian Forces: Max 0.041383589 RMS 0.013153035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025433576 RMS 0.006689725 Search for a saddle point. Step number 5 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05701 -0.00305 -0.00194 0.00044 0.00545 Eigenvalues --- 0.00669 0.00934 0.01211 0.01572 0.01590 Eigenvalues --- 0.02017 0.02272 0.02593 0.02803 0.03553 Eigenvalues --- 0.03694 0.04129 0.04474 0.04522 0.07274 Eigenvalues --- 0.07732 0.07778 0.08832 0.09336 0.09447 Eigenvalues --- 0.10547 0.11170 0.11409 0.11707 0.14969 Eigenvalues --- 0.15377 0.15645 0.15718 0.16308 0.18417 Eigenvalues --- 0.19624 0.21423 0.22475 0.23411 0.24767 Eigenvalues --- 0.26459 0.28417 0.30344 0.30404 0.32334 Eigenvalues --- 0.33715 0.35963 0.40217 0.40380 0.41328 Eigenvalues --- 0.47929 0.49290 0.52468 0.64359 0.66944 Eigenvalues --- 1.44102 1.44192 Eigenvectors required to have negative eigenvalues: R13 R8 R14 R9 D17 1 0.45046 0.42141 0.24738 0.23473 -0.21646 D5 D13 D9 A20 R15 1 0.21506 -0.18460 0.18411 -0.15536 0.14928 RFO step: Lambda0=3.611179242D-03 Lambda=-4.74592889D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.329 Iteration 1 RMS(Cart)= 0.05760070 RMS(Int)= 0.00117667 Iteration 2 RMS(Cart)= 0.00151988 RMS(Int)= 0.00045286 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00045286 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02895 0.00073 0.00000 0.00007 0.00007 2.02902 R2 2.59925 -0.01653 0.00000 0.00013 0.00030 2.59955 R3 2.64789 0.01285 0.00000 -0.00188 -0.00186 2.64603 R4 2.02853 0.00080 0.00000 0.00032 0.00032 2.02885 R5 2.66423 0.01231 0.00000 -0.01071 -0.01052 2.65371 R6 2.03301 0.00393 0.00000 0.00202 0.00176 2.03478 R7 2.75014 -0.01228 0.00000 -0.00746 -0.00746 2.74267 R8 4.69220 -0.01382 0.00000 -0.13255 -0.13255 4.55965 R9 5.56724 -0.01375 0.00000 -0.16094 -0.16073 5.40651 R10 5.36371 -0.01442 0.00000 -0.14935 -0.14910 5.21461 R11 2.03766 0.00402 0.00000 -0.00007 0.00061 2.03826 R12 2.76380 -0.01304 0.00000 -0.01727 -0.01727 2.74653 R13 4.29969 -0.01394 0.00000 0.05898 0.05807 4.35776 R14 5.17986 -0.01455 0.00000 0.02211 0.02254 5.20241 R15 5.07505 -0.01440 0.00000 -0.01214 -0.01252 5.06253 R16 2.15712 -0.00416 0.00000 -0.00076 -0.00076 2.15637 R17 2.15771 -0.00412 0.00000 -0.00095 -0.00095 2.15676 R18 2.64067 -0.00418 0.00000 -0.00551 -0.00567 2.63500 R19 2.27058 -0.02543 0.00000 -0.00909 -0.00909 2.26149 R20 2.84675 -0.00564 0.00000 -0.00074 -0.00082 2.84594 R21 2.62878 -0.00416 0.00000 -0.00028 -0.00032 2.62846 R22 2.27003 -0.02541 0.00000 -0.00844 -0.00844 2.26159 R23 2.86416 -0.00591 0.00000 -0.00990 -0.00976 2.85440 R24 2.02741 0.00418 0.00000 0.00221 0.00197 2.02939 R25 2.64838 0.01125 0.00000 -0.00941 -0.00948 2.63890 R26 2.03232 0.00389 0.00000 -0.00200 -0.00184 2.03049 A1 2.00224 -0.00114 0.00000 0.00425 0.00471 2.00695 A2 2.01922 -0.00102 0.00000 0.00429 0.00461 2.02383 A3 2.25775 0.00212 0.00000 -0.00877 -0.00958 2.24817 A4 2.00020 -0.00088 0.00000 0.00602 0.00623 2.00642 A5 2.26421 0.00149 0.00000 -0.01471 -0.01534 2.24888 A6 2.01522 -0.00065 0.00000 0.00819 0.00858 2.02379 A7 2.06706 0.00276 0.00000 0.00785 0.00813 2.07519 A8 1.95257 0.00912 0.00000 0.01840 0.01862 1.97119 A9 1.84778 -0.00466 0.00000 0.00165 0.00106 1.84884 A10 1.85446 -0.00438 0.00000 -0.00606 -0.00695 1.84751 A11 1.96258 -0.00219 0.00000 0.00433 0.00346 1.96604 A12 1.99126 -0.00067 0.00000 -0.00080 -0.00043 1.99083 A13 1.89799 -0.00626 0.00000 -0.02674 -0.02672 1.87127 A14 1.57278 -0.00720 0.00000 -0.03448 -0.03435 1.53843 A15 2.03088 0.00328 0.00000 0.03019 0.02909 2.05997 A16 1.93717 0.00916 0.00000 0.02649 0.02593 1.96311 A17 1.92851 -0.00470 0.00000 -0.03843 -0.03888 1.88963 A18 1.95023 -0.00426 0.00000 -0.05530 -0.05577 1.89446 A19 1.94480 -0.00187 0.00000 0.01416 0.01252 1.95732 A20 2.03531 -0.00080 0.00000 -0.02179 -0.02240 2.01291 A21 1.85684 -0.00608 0.00000 -0.00518 -0.00475 1.85208 A22 1.49550 -0.00740 0.00000 0.00371 0.00485 1.50035 A23 2.13896 0.00140 0.00000 0.00198 0.00206 2.14102 A24 1.90991 -0.01146 0.00000 -0.01332 -0.01349 1.89642 A25 2.23430 0.01006 0.00000 0.01136 0.01144 2.24574 A26 2.14666 0.00147 0.00000 -0.00180 -0.00189 2.14477 A27 1.90987 -0.01114 0.00000 -0.01163 -0.01145 1.89841 A28 2.22666 0.00966 0.00000 0.01341 0.01332 2.23998 A29 1.88072 0.01807 0.00000 0.01562 0.01559 1.89631 A30 1.80825 -0.00584 0.00000 -0.03115 -0.03107 1.77719 A31 1.91323 0.00049 0.00000 0.01466 0.01438 1.92761 A32 1.45480 -0.00731 0.00000 -0.03862 -0.03858 1.41623 A33 2.12726 -0.00059 0.00000 -0.00854 -0.00814 2.11912 A34 1.88419 -0.00041 0.00000 0.00148 0.00099 1.88518 A35 1.98469 0.00080 0.00000 0.01471 0.01402 1.99872 A36 1.85897 0.00264 0.00000 0.00579 0.00605 1.86502 A37 2.05334 0.00258 0.00000 0.01302 0.01286 2.06620 A38 1.79438 -0.00566 0.00000 -0.02376 -0.02380 1.77057 A39 1.98638 0.00094 0.00000 -0.01775 -0.01848 1.96789 A40 1.41409 -0.00749 0.00000 -0.01991 -0.01929 1.39480 A41 1.97405 -0.00012 0.00000 -0.04308 -0.04348 1.93057 A42 2.10785 -0.00097 0.00000 0.00138 0.00132 2.10917 A43 1.85339 0.00223 0.00000 0.00606 0.00566 1.85905 A44 1.97546 0.00102 0.00000 0.01986 0.01884 1.99430 A45 2.02877 0.00280 0.00000 0.02809 0.02792 2.05670 A46 3.13945 0.00080 0.00000 -0.00012 -0.00012 3.13933 A47 3.13816 0.00088 0.00000 0.00051 0.00051 3.13867 A48 3.16288 0.00080 0.00000 0.00276 0.00276 3.16564 A49 3.12156 -0.00058 0.00000 -0.00190 -0.00190 3.11966 D1 -0.01548 0.00006 0.00000 0.00678 0.00752 -0.00796 D2 3.03029 -0.00053 0.00000 0.00069 0.00129 3.03159 D3 -3.05603 0.00058 0.00000 0.00930 0.01036 -3.04567 D4 -0.01025 -0.00002 0.00000 0.00321 0.00413 -0.00612 D5 2.02150 0.00866 0.00000 0.07441 0.07498 2.09648 D6 -0.30429 -0.00109 0.00000 0.03872 0.03873 -0.26555 D7 -2.36911 0.00438 0.00000 0.06001 0.06035 -2.30877 D8 -1.99463 0.00586 0.00000 0.07407 0.07451 -1.92012 D9 -1.22196 0.00814 0.00000 0.07186 0.07211 -1.14984 D10 2.73544 -0.00161 0.00000 0.03617 0.03586 2.77131 D11 0.67062 0.00386 0.00000 0.05746 0.05748 0.72810 D12 1.04510 0.00534 0.00000 0.07152 0.07164 1.11674 D13 1.28675 -0.00788 0.00000 -0.10745 -0.10757 1.17918 D14 -2.74811 0.00103 0.00000 -0.03529 -0.03403 -2.78213 D15 -0.69248 -0.00376 0.00000 -0.04941 -0.04880 -0.74127 D16 -1.11100 -0.00536 0.00000 -0.04249 -0.04185 -1.15285 D17 -1.95133 -0.00849 0.00000 -0.11369 -0.11397 -2.06530 D18 0.29699 0.00042 0.00000 -0.04154 -0.04043 0.25657 D19 2.35263 -0.00436 0.00000 -0.05565 -0.05520 2.29743 D20 1.93410 -0.00596 0.00000 -0.04873 -0.04825 1.88585 D21 -2.55641 -0.00244 0.00000 -0.02741 -0.02700 -2.58341 D22 -0.57770 -0.00210 0.00000 -0.03004 -0.02968 -0.60737 D23 1.62600 -0.00729 0.00000 -0.03594 -0.03547 1.59053 D24 -2.67847 -0.00696 0.00000 -0.03856 -0.03815 -2.71662 D25 2.51832 0.00189 0.00000 0.04821 0.04854 2.56686 D26 0.52188 0.00216 0.00000 0.06299 0.06328 0.58516 D27 -1.66054 0.00660 0.00000 0.05541 0.05540 -1.60514 D28 2.62621 0.00687 0.00000 0.07019 0.07014 2.69634 D29 -2.98917 -0.00110 0.00000 -0.01972 -0.02016 -3.00933 D30 0.14863 -0.00160 0.00000 -0.01746 -0.01775 0.13088 D31 1.91310 0.00121 0.00000 0.02513 0.02490 1.93800 D32 1.75969 -0.00034 0.00000 0.01093 0.01039 1.77007 D33 -2.39455 -0.00414 0.00000 -0.01364 -0.01402 -2.40857 D34 -0.10449 0.00217 0.00000 0.02017 0.02017 -0.08431 D35 -1.23255 0.00065 0.00000 0.02752 0.02747 -1.20507 D36 -1.38596 -0.00090 0.00000 0.01332 0.01296 -1.37300 D37 0.74299 -0.00470 0.00000 -0.01126 -0.01145 0.73154 D38 3.03305 0.00161 0.00000 0.02256 0.02275 3.05580 D39 3.00964 0.00134 0.00000 0.01217 0.01262 3.02226 D40 -0.13561 0.00145 0.00000 0.00876 0.00919 -0.12642 D41 -2.02127 -0.00111 0.00000 0.03096 0.03144 -1.98983 D42 -1.87761 0.00039 0.00000 0.05276 0.05292 -1.82470 D43 0.06984 -0.00172 0.00000 0.00253 0.00225 0.07208 D44 2.31604 0.00441 0.00000 0.05803 0.05832 2.37436 D45 1.11645 -0.00102 0.00000 0.02731 0.02773 1.14418 D46 1.26011 0.00048 0.00000 0.04910 0.04920 1.30931 D47 -3.07563 -0.00164 0.00000 -0.00112 -0.00147 -3.07709 D48 -0.82943 0.00449 0.00000 0.05438 0.05461 -0.77482 D49 0.03575 0.00014 0.00000 -0.02031 -0.02065 0.01510 D50 -0.40741 -0.00236 0.00000 -0.01797 -0.01747 -0.42488 D51 -1.92537 0.00514 0.00000 0.01338 0.01338 -1.91199 D52 2.14326 -0.00014 0.00000 -0.03875 -0.03912 2.10414 D53 0.44144 0.00219 0.00000 -0.00688 -0.00716 0.43428 D54 -0.00172 -0.00031 0.00000 -0.00455 -0.00398 -0.00570 D55 -1.51969 0.00719 0.00000 0.02681 0.02687 -1.49282 D56 2.54894 0.00190 0.00000 -0.02533 -0.02563 2.52331 D57 1.98140 -0.00507 0.00000 -0.04671 -0.04701 1.93439 D58 1.53824 -0.00757 0.00000 -0.04438 -0.04383 1.49441 D59 0.02028 -0.00007 0.00000 -0.01302 -0.01299 0.00729 D60 -2.19428 -0.00536 0.00000 -0.06516 -0.06548 -2.25976 D61 -2.05095 0.00053 0.00000 -0.01054 -0.01076 -2.06170 D62 -2.49410 -0.00197 0.00000 -0.00821 -0.00757 -2.50168 D63 2.27112 0.00553 0.00000 0.02315 0.02327 2.29439 D64 0.05656 0.00024 0.00000 -0.02899 -0.02922 0.02734 Item Value Threshold Converged? Maximum Force 0.025434 0.000450 NO RMS Force 0.006690 0.000300 NO Maximum Displacement 0.251789 0.001800 NO RMS Displacement 0.057729 0.001200 NO Predicted change in Energy=-1.742910D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.704504 -1.278465 0.216889 2 1 0 1.144335 -2.091778 0.762715 3 6 0 -0.670831 -1.251045 0.222835 4 1 0 -1.137566 -2.050750 0.766243 5 6 0 1.598824 -0.335459 -0.304211 6 1 0 1.623430 -0.174268 -1.368550 7 6 0 -1.534514 -0.267592 -0.285973 8 1 0 -1.571316 -0.129299 -1.355040 9 6 0 -2.861177 -0.334070 0.303874 10 7 0 -3.893586 -0.375231 0.788175 11 6 0 2.925141 -0.432038 0.277168 12 7 0 3.959976 -0.497989 0.753975 13 6 0 1.150705 2.675781 -0.861814 14 6 0 -1.111011 2.633101 -0.909222 15 8 0 0.025427 3.039864 -1.600389 16 8 0 -2.219844 2.921833 -1.254773 17 8 0 2.257631 3.020222 -1.158864 18 6 0 0.709869 1.824804 0.299889 19 1 0 1.202123 2.047953 1.227878 20 6 0 -0.686205 1.801276 0.277862 21 1 0 -1.206419 2.033786 1.188816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073712 0.000000 3 C 1.375621 2.071988 0.000000 4 H 2.071578 2.282273 1.073621 0.000000 5 C 1.400219 2.104649 2.503479 3.402341 0.000000 6 H 2.139461 2.906660 2.992589 3.962528 1.076757 7 C 2.507575 3.406411 1.404284 2.108169 3.134126 8 H 2.995146 3.963707 2.135152 2.894815 3.346122 9 C 3.689652 4.398205 2.375927 2.476209 4.501265 10 N 4.720660 5.322390 3.387154 3.225444 5.600131 11 C 2.377246 2.482290 3.688460 4.400569 1.451359 12 N 3.390531 3.235440 4.721608 5.328804 2.592530 13 C 4.122954 5.036741 4.462557 5.497895 3.095044 14 C 4.456968 5.496039 4.069631 4.974570 4.064676 15 O 4.734090 5.759338 4.713896 5.733049 3.943154 16 O 5.325421 6.365867 4.689955 5.475620 5.108400 17 O 4.773217 5.573548 5.359916 6.399074 3.524919 18 C 3.104383 3.967693 3.372405 4.318613 2.412864 19 H 3.512090 4.166184 3.924469 4.742006 2.861000 20 C 3.379732 4.329183 3.052855 3.909008 3.182107 21 H 3.945538 4.767378 3.465557 4.106914 3.963816 6 7 8 9 10 6 H 0.000000 7 C 3.339655 0.000000 8 H 3.195092 1.078602 0.000000 9 C 4.788971 1.453401 2.111319 0.000000 10 N 5.926999 2.594341 3.169667 1.141100 0.000000 11 C 2.114068 4.498076 4.793107 5.787209 6.838084 12 N 3.173224 5.596784 5.931195 6.837953 7.854596 13 C 2.933092 4.025598 3.939688 5.149100 6.121766 14 C 3.945816 2.996967 2.835751 3.652230 4.435532 15 O 3.596944 3.885919 3.557159 4.831369 5.720732 16 O 4.936552 3.403041 3.120905 3.666278 4.224415 17 O 3.263578 5.094312 4.961734 6.292303 7.290921 18 C 2.759451 3.123877 3.429448 4.172904 5.125464 19 H 3.443429 3.891359 4.370796 4.799815 5.659630 20 C 3.456568 2.306025 2.678975 3.048095 3.909590 21 H 4.407229 2.752996 3.359061 3.021272 3.631080 11 12 13 14 15 11 C 0.000000 12 N 1.141306 0.000000 13 C 3.755588 4.536033 0.000000 14 C 5.205105 6.187475 2.262615 0.000000 15 O 4.897721 5.791383 1.394382 1.390920 0.000000 16 O 6.329784 7.343053 3.402288 1.196781 2.274780 17 O 3.798138 4.351406 1.196730 3.399990 2.275537 18 C 3.162480 4.020541 1.506006 2.330429 2.357094 19 H 3.165912 3.783141 2.182574 3.203152 3.219876 20 C 4.246117 5.205795 2.331922 1.510484 2.359735 21 H 4.897058 5.769801 3.189558 2.184044 3.210811 16 17 18 19 20 16 O 0.000000 17 O 4.479583 0.000000 18 C 3.493375 2.439785 0.000000 19 H 4.317069 2.784949 1.073906 0.000000 20 C 2.440629 3.495165 1.396446 2.128183 0.000000 21 H 2.790482 4.299337 2.122740 2.408900 1.074487 21 21 H 0.000000 Stoichiometry C10H6N2O3 Framework group C1[X(C10H6N2O3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.753361 -2.191426 -0.361479 2 1 0 1.223180 -3.131643 -0.142117 3 6 0 -0.622049 -2.212209 -0.349253 4 1 0 -1.058767 -3.168023 -0.129349 5 6 0 1.613231 -1.096121 -0.508259 6 1 0 1.622861 -0.563871 -1.444220 7 6 0 -1.520400 -1.140112 -0.474092 8 1 0 -1.571484 -0.629512 -1.422808 9 6 0 -2.838786 -1.455991 0.049790 10 7 0 -3.864843 -1.700995 0.484867 11 6 0 2.947294 -1.351718 0.003004 12 7 0 3.988101 -1.550673 0.426934 13 6 0 1.067206 1.899072 0.048490 14 6 0 -1.192461 1.803463 -0.016231 15 8 0 -0.075652 2.467039 -0.513284 16 8 0 -2.312870 2.160939 -0.237996 17 8 0 2.160141 2.362445 -0.102973 18 6 0 0.663758 0.674892 0.827378 19 1 0 1.157581 0.566736 1.774856 20 6 0 -0.731071 0.615914 0.795193 21 1 0 -1.249638 0.490023 1.727803 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7336744 0.5248878 0.3240957 Standard basis: 3-21G (6D, 7F) There are 147 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 147 basis functions, 243 primitive gaussians, 147 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 879.9189567237 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 147 RedAO= T NBF= 147 NBsUse= 147 1.00D-06 NBFU= 147 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=60876700. SCF Done: E(RHF) = -711.478261637 A.U. after 17 cycles Convg = 0.4798D-08 -V/T = 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.020059438 -0.004230342 -0.000507260 2 1 -0.000296846 0.005038097 0.008803996 3 6 0.019573672 -0.005358064 -0.000865290 4 1 0.000522865 0.005086304 0.008929682 5 6 0.011728616 0.006352718 0.005305956 6 1 -0.009322305 0.019251095 0.003836101 7 6 -0.011473748 0.007734261 0.004528040 8 1 0.009523966 0.018613269 0.003931262 9 6 0.003988262 0.008333795 -0.006806646 10 7 0.002761830 -0.000129090 -0.000998492 11 6 -0.004264417 0.008548944 -0.006988055 12 7 -0.002875823 -0.000060797 -0.001008382 13 6 0.028941708 -0.005616981 -0.010030648 14 6 -0.028823886 -0.006404654 -0.011166651 15 8 -0.000133691 -0.008225121 0.014870799 16 8 0.017188720 -0.002138915 0.003419847 17 8 -0.017151341 -0.002897108 0.002724681 18 6 0.002270347 -0.004464388 -0.005808979 19 1 0.009120613 -0.017257182 -0.003238959 20 6 -0.002295764 -0.004923009 -0.005771312 21 1 -0.008923340 -0.017252832 -0.003159689 ------------------------------------------------------------------- Cartesian Forces: Max 0.028941708 RMS 0.010119778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017429905 RMS 0.005317596 Search for a saddle point. Step number 6 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05678 -0.00249 -0.00125 0.00218 0.00552 Eigenvalues --- 0.00669 0.00934 0.01282 0.01568 0.01588 Eigenvalues --- 0.02019 0.02256 0.02588 0.02800 0.03551 Eigenvalues --- 0.03690 0.04113 0.04448 0.04514 0.07261 Eigenvalues --- 0.07703 0.07755 0.08817 0.09326 0.09442 Eigenvalues --- 0.10541 0.11146 0.11405 0.11699 0.14946 Eigenvalues --- 0.15339 0.15632 0.15690 0.16296 0.18363 Eigenvalues --- 0.19612 0.21432 0.22460 0.23415 0.24741 Eigenvalues --- 0.26453 0.28397 0.30323 0.30387 0.32318 Eigenvalues --- 0.33677 0.35926 0.40213 0.40379 0.41309 Eigenvalues --- 0.47928 0.49311 0.52355 0.64356 0.66945 Eigenvalues --- 1.44104 1.44193 Eigenvectors required to have negative eigenvalues: R13 R8 R14 R9 D17 1 0.44838 0.42693 0.24870 0.23884 -0.21519 D5 D9 D13 A20 R15 1 0.21478 0.18406 -0.18398 -0.15520 0.14941 RFO step: Lambda0=2.051765980D-03 Lambda=-4.07973091D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.459 Iteration 1 RMS(Cart)= 0.07685428 RMS(Int)= 0.00229213 Iteration 2 RMS(Cart)= 0.00274917 RMS(Int)= 0.00089047 Iteration 3 RMS(Cart)= 0.00000283 RMS(Int)= 0.00089046 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00089046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02902 0.00054 0.00000 -0.00001 -0.00001 2.02901 R2 2.59955 -0.01180 0.00000 0.00168 0.00225 2.60180 R3 2.64603 0.00819 0.00000 -0.00704 -0.00681 2.63923 R4 2.02885 0.00050 0.00000 0.00062 0.00062 2.02947 R5 2.65371 0.00803 0.00000 -0.01188 -0.01142 2.64230 R6 2.03478 0.00275 0.00000 0.00337 0.00453 2.03931 R7 2.74267 -0.01029 0.00000 -0.01461 -0.01461 2.72806 R8 4.55965 -0.01194 0.00000 -0.11654 -0.11831 4.44134 R9 5.40651 -0.01280 0.00000 -0.12840 -0.12803 5.27848 R10 5.21461 -0.01311 0.00000 -0.15585 -0.15592 5.05868 R11 2.03826 0.00230 0.00000 -0.00370 -0.00356 2.03470 R12 2.74653 -0.00970 0.00000 -0.01417 -0.01417 2.73236 R13 4.35776 -0.01183 0.00000 0.02718 0.02657 4.38432 R14 5.20241 -0.01277 0.00000 -0.04759 -0.04680 5.15561 R15 5.06253 -0.01298 0.00000 -0.05052 -0.05073 5.01180 R16 2.15637 -0.00292 0.00000 -0.00069 -0.00069 2.15568 R17 2.15676 -0.00303 0.00000 -0.00103 -0.00103 2.15573 R18 2.63500 -0.00297 0.00000 -0.00308 -0.00328 2.63172 R19 2.26149 -0.01738 0.00000 -0.00555 -0.00555 2.25594 R20 2.84594 -0.00439 0.00000 -0.00569 -0.00545 2.84049 R21 2.62846 -0.00308 0.00000 -0.00147 -0.00182 2.62664 R22 2.26159 -0.01743 0.00000 -0.00526 -0.00526 2.25632 R23 2.85440 -0.00421 0.00000 -0.00655 -0.00659 2.84781 R24 2.02939 0.00268 0.00000 -0.00080 -0.00029 2.02910 R25 2.63890 0.00745 0.00000 -0.01301 -0.01321 2.62569 R26 2.03049 0.00269 0.00000 -0.00252 -0.00235 2.02814 A1 2.00695 -0.00034 0.00000 0.00619 0.00648 2.01343 A2 2.02383 -0.00065 0.00000 0.00621 0.00652 2.03035 A3 2.24817 0.00095 0.00000 -0.01300 -0.01372 2.23445 A4 2.00642 -0.00029 0.00000 0.00656 0.00666 2.01308 A5 2.24888 0.00100 0.00000 -0.01170 -0.01215 2.23673 A6 2.02379 -0.00074 0.00000 0.00442 0.00468 2.02847 A7 2.07519 0.00208 0.00000 0.01327 0.01456 2.08976 A8 1.97119 0.00715 0.00000 0.02650 0.02627 1.99746 A9 1.84884 -0.00380 0.00000 -0.01086 -0.01292 1.83593 A10 1.84751 -0.00382 0.00000 -0.04461 -0.04738 1.80013 A11 1.96604 -0.00149 0.00000 0.00972 0.00756 1.97360 A12 1.99083 -0.00056 0.00000 0.00215 0.00164 1.99247 A13 1.87127 -0.00508 0.00000 -0.02873 -0.02855 1.84271 A14 1.53843 -0.00576 0.00000 -0.02053 -0.01837 1.52006 A15 2.05997 0.00218 0.00000 0.02781 0.02686 2.08683 A16 1.96311 0.00730 0.00000 0.02861 0.02785 1.99096 A17 1.88963 -0.00393 0.00000 -0.02885 -0.02948 1.86015 A18 1.89446 -0.00393 0.00000 -0.01408 -0.01433 1.88013 A19 1.95732 -0.00132 0.00000 0.01163 0.00955 1.96687 A20 2.01291 -0.00040 0.00000 -0.04387 -0.04412 1.96879 A21 1.85208 -0.00507 0.00000 -0.01632 -0.01571 1.83637 A22 1.50035 -0.00588 0.00000 -0.02665 -0.02571 1.47464 A23 2.14102 0.00101 0.00000 0.00084 0.00069 2.14172 A24 1.89642 -0.00810 0.00000 -0.01226 -0.01203 1.88439 A25 2.24574 0.00708 0.00000 0.01143 0.01130 2.25704 A26 2.14477 0.00112 0.00000 -0.00032 -0.00025 2.14451 A27 1.89841 -0.00835 0.00000 -0.01397 -0.01413 1.88429 A28 2.23998 0.00723 0.00000 0.01429 0.01438 2.25436 A29 1.89631 0.01303 0.00000 0.01532 0.01517 1.91147 A30 1.77719 -0.00495 0.00000 -0.06044 -0.06064 1.71655 A31 1.92761 0.00040 0.00000 0.00019 -0.00125 1.92636 A32 1.41623 -0.00612 0.00000 -0.05734 -0.05564 1.36058 A33 2.11912 -0.00048 0.00000 0.02397 0.02440 2.14351 A34 1.88518 -0.00083 0.00000 -0.04831 -0.05039 1.83479 A35 1.99872 0.00098 0.00000 0.02463 0.02291 2.02162 A36 1.86502 0.00171 0.00000 0.00417 0.00361 1.86863 A37 2.06620 0.00245 0.00000 0.02766 0.02804 2.09424 A38 1.77057 -0.00503 0.00000 -0.01419 -0.01408 1.75650 A39 1.96789 0.00050 0.00000 -0.00411 -0.00565 1.96224 A40 1.39480 -0.00619 0.00000 -0.02497 -0.02462 1.37019 A41 1.93057 -0.00078 0.00000 0.00866 0.00777 1.93834 A42 2.10917 -0.00055 0.00000 -0.04593 -0.04543 2.06374 A43 1.85905 0.00200 0.00000 0.00900 0.00905 1.86810 A44 1.99430 0.00096 0.00000 0.01899 0.01748 2.01178 A45 2.05670 0.00234 0.00000 0.02563 0.02553 2.08223 A46 3.13933 0.00067 0.00000 0.00015 0.00015 3.13949 A47 3.13867 0.00067 0.00000 0.00105 0.00105 3.13972 A48 3.16564 0.00035 0.00000 0.00118 0.00118 3.16682 A49 3.11966 -0.00041 0.00000 -0.00217 -0.00217 3.11749 D1 -0.00796 0.00005 0.00000 0.01100 0.01123 0.00327 D2 3.03159 -0.00054 0.00000 0.00251 0.00207 3.03366 D3 -3.04567 0.00056 0.00000 0.01780 0.01909 -3.02658 D4 -0.00612 -0.00002 0.00000 0.00931 0.00993 0.00381 D5 2.09648 0.00833 0.00000 0.11342 0.11437 2.21085 D6 -0.26555 -0.00033 0.00000 0.05004 0.04912 -0.21643 D7 -2.30877 0.00435 0.00000 0.07737 0.07800 -2.23077 D8 -1.92012 0.00562 0.00000 0.08481 0.08396 -1.83616 D9 -1.14984 0.00783 0.00000 0.10654 0.10643 -1.04341 D10 2.77131 -0.00083 0.00000 0.04317 0.04119 2.81249 D11 0.72810 0.00384 0.00000 0.07049 0.07006 0.79816 D12 1.11674 0.00511 0.00000 0.07794 0.07602 1.19276 D13 1.17918 -0.00770 0.00000 -0.08653 -0.08641 1.09277 D14 -2.78213 0.00070 0.00000 -0.00702 -0.00549 -2.78762 D15 -0.74127 -0.00378 0.00000 -0.02869 -0.02779 -0.76907 D16 -1.15285 -0.00508 0.00000 -0.03323 -0.03159 -1.18444 D17 -2.06530 -0.00827 0.00000 -0.09500 -0.09556 -2.16086 D18 0.25657 0.00013 0.00000 -0.01549 -0.01463 0.24193 D19 2.29743 -0.00434 0.00000 -0.03715 -0.03693 2.26049 D20 1.88585 -0.00564 0.00000 -0.04170 -0.04073 1.84512 D21 -2.58341 -0.00216 0.00000 -0.09430 -0.09461 -2.67803 D22 -0.60737 -0.00252 0.00000 -0.11944 -0.11989 -0.72726 D23 1.59053 -0.00586 0.00000 -0.10460 -0.10405 1.48648 D24 -2.71662 -0.00622 0.00000 -0.12974 -0.12932 -2.84594 D25 2.56686 0.00215 0.00000 -0.03368 -0.03365 2.53321 D26 0.58516 0.00238 0.00000 -0.03469 -0.03427 0.55089 D27 -1.60514 0.00583 0.00000 -0.02444 -0.02479 -1.62994 D28 2.69634 0.00607 0.00000 -0.02544 -0.02541 2.67093 D29 -3.00933 -0.00152 0.00000 -0.01711 -0.01815 -3.02748 D30 0.13088 -0.00159 0.00000 -0.00718 -0.00809 0.12279 D31 1.93800 0.00060 0.00000 -0.03972 -0.04010 1.89790 D32 1.77007 -0.00096 0.00000 -0.08143 -0.08278 1.68729 D33 -2.40857 -0.00409 0.00000 -0.07791 -0.07862 -2.48719 D34 -0.08431 0.00168 0.00000 -0.01502 -0.01446 -0.09877 D35 -1.20507 0.00052 0.00000 -0.02902 -0.02918 -1.23425 D36 -1.37300 -0.00104 0.00000 -0.07073 -0.07186 -1.44486 D37 0.73154 -0.00417 0.00000 -0.06722 -0.06769 0.66385 D38 3.05580 0.00160 0.00000 -0.00433 -0.00353 3.05226 D39 3.02226 0.00154 0.00000 0.02580 0.02685 3.04911 D40 -0.12642 0.00158 0.00000 0.02607 0.02679 -0.09962 D41 -1.98983 -0.00067 0.00000 -0.02906 -0.02768 -2.01750 D42 -1.82470 0.00098 0.00000 -0.03842 -0.03778 -1.86247 D43 0.07208 -0.00157 0.00000 -0.03645 -0.03676 0.03532 D44 2.37436 0.00412 0.00000 0.02148 0.02218 2.39653 D45 1.14418 -0.00065 0.00000 -0.02885 -0.02783 1.11635 D46 1.30931 0.00100 0.00000 -0.03821 -0.03793 1.27138 D47 -3.07709 -0.00156 0.00000 -0.03625 -0.03692 -3.11401 D48 -0.77482 0.00413 0.00000 0.02169 0.02202 -0.75280 D49 0.01510 0.00008 0.00000 0.08435 0.08475 0.09985 D50 -0.42488 -0.00164 0.00000 0.07605 0.07717 -0.34770 D51 -1.91199 0.00468 0.00000 0.09807 0.09905 -1.81295 D52 2.10414 -0.00047 0.00000 0.04181 0.04224 2.14638 D53 0.43428 0.00175 0.00000 0.09107 0.08889 0.52317 D54 -0.00570 0.00003 0.00000 0.08276 0.08132 0.07561 D55 -1.49282 0.00636 0.00000 0.10478 0.10319 -1.38963 D56 2.52331 0.00120 0.00000 0.04853 0.04638 2.56969 D57 1.93439 -0.00463 0.00000 0.01637 0.01595 1.95033 D58 1.49441 -0.00635 0.00000 0.00807 0.00837 1.50278 D59 0.00729 -0.00002 0.00000 0.03008 0.03025 0.03754 D60 -2.25976 -0.00518 0.00000 -0.02617 -0.02656 -2.28632 D61 -2.06170 0.00058 0.00000 0.07987 0.07981 -1.98189 D62 -2.50168 -0.00114 0.00000 0.07157 0.07224 -2.42944 D63 2.29439 0.00519 0.00000 0.09358 0.09411 2.38850 D64 0.02734 0.00003 0.00000 0.03733 0.03730 0.06464 Item Value Threshold Converged? Maximum Force 0.017430 0.000450 NO RMS Force 0.005318 0.000300 NO Maximum Displacement 0.345658 0.001800 NO RMS Displacement 0.077126 0.001200 NO Predicted change in Energy=-1.802393D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.697764 -1.246935 0.234697 2 1 0 1.167034 -2.027935 0.802736 3 6 0 -0.678823 -1.245300 0.259502 4 1 0 -1.128894 -2.023624 0.846879 5 6 0 1.549149 -0.295608 -0.331572 6 1 0 1.488556 -0.084529 -1.388148 7 6 0 -1.551363 -0.294623 -0.278985 8 1 0 -1.559767 -0.122981 -1.341899 9 6 0 -2.879421 -0.322595 0.292075 10 7 0 -3.917641 -0.332820 0.764598 11 6 0 2.905884 -0.340333 0.159677 12 7 0 3.969567 -0.366485 0.571061 13 6 0 1.203335 2.617288 -0.784028 14 6 0 -1.063390 2.580206 -0.943946 15 8 0 0.111983 2.977347 -1.570648 16 8 0 -2.146686 2.851738 -1.366280 17 8 0 2.321551 2.945305 -1.043135 18 6 0 0.696103 1.782765 0.358630 19 1 0 1.181475 1.938961 1.303597 20 6 0 -0.691207 1.785953 0.281482 21 1 0 -1.265710 2.004842 1.161192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073706 0.000000 3 C 1.376811 2.077212 0.000000 4 H 2.077184 2.296357 1.073948 0.000000 5 C 1.396618 2.105618 2.493019 3.398044 0.000000 6 H 2.147129 2.946214 2.959674 3.950504 1.079157 7 C 2.495864 3.400614 1.398242 2.106061 3.100958 8 H 2.974117 3.957746 2.144796 2.930673 3.273518 9 C 3.695125 4.420719 2.386437 2.503129 4.472348 10 N 4.734803 5.359924 3.402600 3.262315 5.575730 11 C 2.388169 2.507015 3.698520 4.425511 1.443626 12 N 3.404853 3.266233 4.740982 5.368099 2.584219 13 C 4.028104 4.908893 4.421658 5.444007 2.968040 14 C 4.374685 5.409312 4.028732 4.940304 3.933277 15 O 4.631088 5.639055 4.669644 5.691567 3.783251 16 O 5.239575 6.284630 4.645806 5.450058 4.963426 17 O 4.673801 5.428929 5.316040 6.337822 3.406823 18 C 3.032234 3.865287 3.327075 4.249424 2.350255 19 H 3.395064 3.998417 3.832801 4.609607 2.793252 20 C 3.336141 4.274401 3.031358 3.876096 3.118962 21 H 3.909946 4.723349 3.423581 4.043025 3.929865 6 7 8 9 10 6 H 0.000000 7 C 3.242759 0.000000 8 H 3.048916 1.076716 0.000000 9 C 4.686048 1.445902 2.109788 0.000000 10 N 5.824339 2.586464 3.168742 1.140737 0.000000 11 C 2.114242 4.479014 4.716356 5.786848 6.850291 12 N 3.173864 5.586448 5.855958 6.854808 7.889654 13 C 2.783187 4.040131 3.931289 5.144882 6.109482 14 C 3.716256 2.990808 2.777045 3.640326 4.421718 15 O 3.362045 3.891131 3.529747 4.827821 5.713882 16 O 4.673021 3.381746 3.032164 3.655603 4.221176 17 O 3.161141 5.106909 4.956639 6.285863 7.276092 18 C 2.676939 3.126211 3.407729 4.149861 5.091870 19 H 3.381465 3.868057 4.331820 4.756963 5.608252 20 C 3.322309 2.320084 2.652130 3.038811 3.890048 21 H 4.295414 2.728232 3.298419 2.962498 3.557343 11 12 13 14 15 11 C 0.000000 12 N 1.140763 0.000000 13 C 3.540731 4.288496 0.000000 14 C 5.050017 6.025686 2.272662 0.000000 15 O 4.669788 5.536162 1.392647 1.389956 0.000000 16 O 6.168171 7.177660 3.408318 1.193995 2.271372 17 O 3.547340 4.036030 1.193791 3.406018 2.271891 18 C 3.070873 3.921731 1.503123 2.329900 2.343147 19 H 3.078526 3.691226 2.195172 3.240689 3.237799 20 C 4.180310 5.141951 2.327170 1.506995 2.344125 21 H 4.889282 5.777505 3.202366 2.191708 3.210413 16 17 18 19 20 16 O 0.000000 17 O 4.480884 0.000000 18 C 3.492773 2.441009 0.000000 19 H 4.363262 2.796363 1.073753 0.000000 20 C 2.443243 3.489329 1.389457 2.138941 0.000000 21 H 2.807395 4.314158 2.131228 2.452210 1.073245 21 21 H 0.000000 Stoichiometry C10H6N2O3 Framework group C1[X(C10H6N2O3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.568053 -2.217528 -0.319456 2 1 0 0.995805 -3.169150 -0.065904 3 6 0 -0.807626 -2.165293 -0.299818 4 1 0 -1.298599 -3.081538 -0.029994 5 6 0 1.466385 -1.164676 -0.506658 6 1 0 1.433403 -0.588694 -1.418653 7 6 0 -1.632130 -1.048374 -0.466453 8 1 0 -1.614409 -0.509203 -1.398278 9 6 0 -2.970445 -1.220442 0.053104 10 7 0 -4.016699 -1.353383 0.487800 11 6 0 2.811135 -1.440086 -0.059607 12 7 0 3.865293 -1.657036 0.318578 13 6 0 1.243748 1.730375 0.108460 14 6 0 -1.019391 1.850772 -0.060948 15 8 0 0.181920 2.393850 -0.501284 16 8 0 -2.083290 2.301511 -0.361910 17 8 0 2.378539 2.080473 -0.013279 18 6 0 0.683340 0.566363 0.876832 19 1 0 1.157186 0.354579 1.816813 20 6 0 -0.701134 0.656826 0.801745 21 1 0 -1.282511 0.572650 1.699948 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7773374 0.5237184 0.3319296 Standard basis: 3-21G (6D, 7F) There are 147 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 147 basis functions, 243 primitive gaussians, 147 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 886.9615600911 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 147 RedAO= T NBF= 147 NBsUse= 147 1.00D-06 NBFU= 147 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=60876700. SCF Done: E(RHF) = -711.495810100 A.U. after 17 cycles Convg = 0.6415D-08 -V/T = 2.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012298435 -0.004069256 -0.001449333 2 1 -0.000229553 0.005284526 0.008009893 3 6 0.012249042 -0.004144619 -0.001560235 4 1 0.000754283 0.005545061 0.008329383 5 6 0.006440103 0.005710623 0.001624291 6 1 -0.008727368 0.015344756 0.006840970 7 6 -0.007521684 0.005989271 0.003091465 8 1 0.009458950 0.016507307 0.003797562 9 6 0.002933632 0.005298370 -0.005737047 10 7 0.001705357 -0.000085454 -0.000533011 11 6 -0.002882288 0.005786152 -0.004879978 12 7 -0.001804302 -0.000173236 -0.000615929 13 6 0.020756025 -0.005765441 -0.007305157 14 6 -0.018815395 -0.005728092 -0.008434208 15 8 -0.000466641 -0.005437804 0.008729764 16 8 0.011912219 -0.001551571 0.003398444 17 8 -0.012217446 -0.001722176 0.001977064 18 6 0.003080355 -0.002210366 -0.005113725 19 1 0.006718185 -0.015335520 -0.004283171 20 6 -0.003498812 -0.003065004 -0.002836985 21 1 -0.007546227 -0.016177525 -0.003050055 ------------------------------------------------------------------- Cartesian Forces: Max 0.020756025 RMS 0.007640950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012363142 RMS 0.004091717 Search for a saddle point. Step number 7 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05613 -0.00194 -0.00050 0.00331 0.00561 Eigenvalues --- 0.00669 0.00934 0.01337 0.01568 0.01584 Eigenvalues --- 0.02019 0.02242 0.02582 0.02796 0.03542 Eigenvalues --- 0.03688 0.04086 0.04423 0.04495 0.07229 Eigenvalues --- 0.07637 0.07702 0.08771 0.09307 0.09427 Eigenvalues --- 0.10483 0.11098 0.11398 0.11683 0.14882 Eigenvalues --- 0.15270 0.15608 0.15652 0.16269 0.18277 Eigenvalues --- 0.19589 0.21401 0.22416 0.23385 0.24692 Eigenvalues --- 0.26441 0.28356 0.30274 0.30339 0.32282 Eigenvalues --- 0.33629 0.35841 0.40201 0.40376 0.41265 Eigenvalues --- 0.47863 0.49283 0.52171 0.64353 0.67045 Eigenvalues --- 1.44104 1.44193 Eigenvectors required to have negative eigenvalues: R13 R8 R14 R9 D17 1 -0.44725 -0.43444 -0.25227 -0.24756 0.21502 D5 D13 D9 A20 R15 1 -0.21023 0.18432 -0.17972 0.15346 -0.15151 RFO step: Lambda0=1.115333222D-03 Lambda=-3.35977044D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.483 Iteration 1 RMS(Cart)= 0.07808354 RMS(Int)= 0.00235017 Iteration 2 RMS(Cart)= 0.00314483 RMS(Int)= 0.00090298 Iteration 3 RMS(Cart)= 0.00000288 RMS(Int)= 0.00090298 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00090298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02901 0.00029 0.00000 -0.00007 -0.00007 2.02894 R2 2.60180 -0.00788 0.00000 0.00180 0.00223 2.60403 R3 2.63923 0.00457 0.00000 -0.00927 -0.00912 2.63011 R4 2.02947 0.00022 0.00000 -0.00043 -0.00043 2.02904 R5 2.64230 0.00494 0.00000 -0.01424 -0.01387 2.62842 R6 2.03931 0.00040 0.00000 -0.00345 -0.00406 2.03525 R7 2.72806 -0.00645 0.00000 -0.01249 -0.01249 2.71556 R8 4.44134 -0.00974 0.00000 -0.09996 -0.10001 4.34133 R9 5.27848 -0.01080 0.00000 -0.16385 -0.16304 5.11544 R10 5.05868 -0.01128 0.00000 -0.13688 -0.13654 4.92215 R11 2.03470 0.00197 0.00000 0.00075 0.00251 2.03721 R12 2.73236 -0.00684 0.00000 -0.01680 -0.01680 2.71556 R13 4.38432 -0.00951 0.00000 -0.00112 -0.00382 4.38050 R14 5.15561 -0.01102 0.00000 -0.02442 -0.02376 5.13185 R15 5.01180 -0.01114 0.00000 -0.06571 -0.06604 4.94576 R16 2.15568 -0.00177 0.00000 -0.00066 -0.00066 2.15502 R17 2.15573 -0.00190 0.00000 -0.00083 -0.00083 2.15490 R18 2.63172 -0.00204 0.00000 -0.00471 -0.00503 2.62669 R19 2.25594 -0.01235 0.00000 -0.00646 -0.00646 2.24947 R20 2.84049 -0.00271 0.00000 -0.00194 -0.00208 2.83841 R21 2.62664 -0.00174 0.00000 0.00074 0.00067 2.62731 R22 2.25632 -0.01236 0.00000 -0.00662 -0.00662 2.24970 R23 2.84781 -0.00315 0.00000 -0.00958 -0.00929 2.83852 R24 2.02910 0.00112 0.00000 -0.00287 -0.00322 2.02588 R25 2.62569 0.00512 0.00000 -0.00878 -0.00900 2.61670 R26 2.02814 0.00201 0.00000 -0.00282 -0.00205 2.02609 A1 2.01343 0.00027 0.00000 0.00939 0.01010 2.02353 A2 2.03035 -0.00046 0.00000 0.00708 0.00770 2.03805 A3 2.23445 0.00015 0.00000 -0.01695 -0.01837 2.21608 A4 2.01308 0.00012 0.00000 0.00999 0.01042 2.02350 A5 2.23673 0.00009 0.00000 -0.02096 -0.02214 2.21459 A6 2.02847 -0.00025 0.00000 0.01046 0.01113 2.03960 A7 2.08976 0.00097 0.00000 0.00968 0.00944 2.09920 A8 1.99746 0.00487 0.00000 0.02030 0.02062 2.01808 A9 1.83593 -0.00276 0.00000 -0.00646 -0.00742 1.82850 A10 1.80013 -0.00326 0.00000 -0.00472 -0.00522 1.79491 A11 1.97360 -0.00065 0.00000 0.00692 0.00559 1.97919 A12 1.99247 -0.00005 0.00000 -0.01249 -0.01239 1.98008 A13 1.84271 -0.00373 0.00000 -0.02463 -0.02428 1.81843 A14 1.52006 -0.00387 0.00000 -0.03769 -0.03738 1.48268 A15 2.08683 0.00119 0.00000 0.01782 0.01768 2.10451 A16 1.99096 0.00501 0.00000 0.02630 0.02581 2.01677 A17 1.86015 -0.00283 0.00000 -0.03429 -0.03644 1.82371 A18 1.88013 -0.00302 0.00000 -0.07248 -0.07464 1.80549 A19 1.96687 -0.00066 0.00000 0.01397 0.01179 1.97866 A20 1.96879 -0.00040 0.00000 -0.00362 -0.00518 1.96361 A21 1.83637 -0.00347 0.00000 -0.01139 -0.01090 1.82547 A22 1.47464 -0.00418 0.00000 0.00463 0.00731 1.48195 A23 2.14172 0.00080 0.00000 0.00161 0.00176 2.14348 A24 1.88439 -0.00523 0.00000 -0.00922 -0.00956 1.87483 A25 2.25704 0.00443 0.00000 0.00756 0.00773 2.26477 A26 2.14451 0.00045 0.00000 -0.00219 -0.00238 2.14213 A27 1.88429 -0.00466 0.00000 -0.00695 -0.00663 1.87766 A28 2.25436 0.00421 0.00000 0.00909 0.00892 2.26328 A29 1.91147 0.00802 0.00000 0.00976 0.00964 1.92111 A30 1.71655 -0.00404 0.00000 -0.01844 -0.01820 1.69835 A31 1.92636 -0.00009 0.00000 0.01313 0.01190 1.93826 A32 1.36058 -0.00435 0.00000 -0.02960 -0.02960 1.33098 A33 2.14351 -0.00008 0.00000 -0.03271 -0.03208 2.11143 A34 1.83479 -0.00154 0.00000 0.01166 0.01087 1.84567 A35 2.02162 0.00083 0.00000 0.01483 0.01353 2.03516 A36 1.86863 0.00145 0.00000 0.00615 0.00656 1.87519 A37 2.09424 0.00181 0.00000 0.01667 0.01664 2.11088 A38 1.75650 -0.00362 0.00000 -0.04319 -0.04358 1.71291 A39 1.96224 0.00019 0.00000 -0.01912 -0.02088 1.94136 A40 1.37019 -0.00466 0.00000 -0.03369 -0.03183 1.33836 A41 1.93834 -0.00127 0.00000 -0.07106 -0.07248 1.86586 A42 2.06374 -0.00041 0.00000 0.02543 0.02513 2.08887 A43 1.86810 0.00064 0.00000 0.00332 0.00247 1.87058 A44 2.01178 0.00118 0.00000 0.02364 0.02191 2.03369 A45 2.08223 0.00232 0.00000 0.03140 0.03162 2.11385 A46 3.13949 0.00037 0.00000 0.00049 0.00049 3.13998 A47 3.13972 0.00049 0.00000 0.00075 0.00075 3.14047 A48 3.16682 0.00034 0.00000 0.00105 0.00105 3.16787 A49 3.11749 -0.00003 0.00000 -0.00090 -0.00090 3.11659 D1 0.00327 0.00001 0.00000 -0.00087 -0.00012 0.00314 D2 3.03366 -0.00046 0.00000 -0.00565 -0.00566 3.02800 D3 -3.02658 0.00050 0.00000 0.00395 0.00531 -3.02127 D4 0.00381 0.00002 0.00000 -0.00083 -0.00022 0.00359 D5 2.21085 0.00737 0.00000 0.08985 0.09047 2.30132 D6 -0.21643 0.00042 0.00000 0.03611 0.03603 -0.18040 D7 -2.23077 0.00418 0.00000 0.05960 0.05977 -2.17100 D8 -1.83616 0.00505 0.00000 0.07563 0.07572 -1.76044 D9 -1.04341 0.00692 0.00000 0.08509 0.08511 -0.95830 D10 2.81249 -0.00003 0.00000 0.03135 0.03066 2.84316 D11 0.79816 0.00373 0.00000 0.05485 0.05440 0.85256 D12 1.19276 0.00461 0.00000 0.07088 0.07035 1.26312 D13 1.09277 -0.00733 0.00000 -0.13233 -0.13208 0.96068 D14 -2.78762 -0.00026 0.00000 -0.05026 -0.04804 -2.83566 D15 -0.76907 -0.00359 0.00000 -0.07176 -0.07117 -0.84024 D16 -1.18444 -0.00476 0.00000 -0.06933 -0.06724 -1.25168 D17 -2.16086 -0.00779 0.00000 -0.13720 -0.13773 -2.29859 D18 0.24193 -0.00072 0.00000 -0.05513 -0.05368 0.18825 D19 2.26049 -0.00404 0.00000 -0.07663 -0.07682 2.18367 D20 1.84512 -0.00521 0.00000 -0.07419 -0.07288 1.77224 D21 -2.67803 -0.00239 0.00000 0.00652 0.00741 -2.67062 D22 -0.72726 -0.00266 0.00000 0.00891 0.00984 -0.71741 D23 1.48648 -0.00480 0.00000 -0.00157 -0.00096 1.48552 D24 -2.84594 -0.00506 0.00000 0.00082 0.00148 -2.84446 D25 2.53321 0.00158 0.00000 0.09862 0.09920 2.63241 D26 0.55089 0.00269 0.00000 0.12516 0.12565 0.67654 D27 -1.62994 0.00416 0.00000 0.10600 0.10578 -1.52416 D28 2.67093 0.00528 0.00000 0.13255 0.13222 2.80315 D29 -3.02748 -0.00159 0.00000 -0.02818 -0.02908 -3.05657 D30 0.12279 -0.00155 0.00000 -0.02324 -0.02385 0.09894 D31 1.89790 0.00012 0.00000 0.04334 0.04233 1.94023 D32 1.68729 -0.00160 0.00000 0.03812 0.03735 1.72464 D33 -2.48719 -0.00355 0.00000 -0.01056 -0.01114 -2.49833 D34 -0.09877 0.00141 0.00000 0.03464 0.03483 -0.06394 D35 -1.23425 0.00020 0.00000 0.04877 0.04810 -1.18615 D36 -1.44486 -0.00152 0.00000 0.04355 0.04311 -1.40175 D37 0.66385 -0.00348 0.00000 -0.00513 -0.00537 0.65848 D38 3.05226 0.00149 0.00000 0.04007 0.04060 3.09286 D39 3.04911 0.00183 0.00000 0.01155 0.01249 3.06160 D40 -0.09962 0.00144 0.00000 0.00391 0.00474 -0.09488 D41 -2.01750 0.00006 0.00000 0.05674 0.05768 -1.95982 D42 -1.86247 0.00150 0.00000 0.10125 0.10200 -1.76047 D43 0.03532 -0.00109 0.00000 0.01757 0.01697 0.05229 D44 2.39653 0.00393 0.00000 0.08739 0.08794 2.48447 D45 1.11635 -0.00039 0.00000 0.04840 0.04914 1.16550 D46 1.27138 0.00105 0.00000 0.09291 0.09347 1.36485 D47 -3.11401 -0.00154 0.00000 0.00923 0.00844 -3.10557 D48 -0.75280 0.00349 0.00000 0.07905 0.07941 -0.67339 D49 0.09985 0.00013 0.00000 -0.07615 -0.07698 0.02287 D50 -0.34770 -0.00130 0.00000 -0.07298 -0.07104 -0.41874 D51 -1.81295 0.00395 0.00000 -0.01796 -0.01787 -1.83082 D52 2.14638 -0.00067 0.00000 -0.08630 -0.08679 2.05959 D53 0.52317 0.00089 0.00000 -0.06169 -0.06241 0.46075 D54 0.07561 -0.00054 0.00000 -0.05852 -0.05647 0.01914 D55 -1.38963 0.00471 0.00000 -0.00350 -0.00331 -1.39294 D56 2.56969 0.00008 0.00000 -0.07184 -0.07222 2.49748 D57 1.95033 -0.00386 0.00000 -0.08882 -0.08970 1.86064 D58 1.50278 -0.00529 0.00000 -0.08565 -0.08376 1.41903 D59 0.03754 -0.00003 0.00000 -0.03063 -0.03059 0.00695 D60 -2.28632 -0.00466 0.00000 -0.09897 -0.09950 -2.38582 D61 -1.98189 0.00084 0.00000 -0.04257 -0.04318 -2.02507 D62 -2.42944 -0.00059 0.00000 -0.03940 -0.03724 -2.46668 D63 2.38850 0.00467 0.00000 0.01563 0.01593 2.40442 D64 0.06464 0.00004 0.00000 -0.05272 -0.05299 0.01165 Item Value Threshold Converged? Maximum Force 0.012363 0.000450 NO RMS Force 0.004092 0.000300 NO Maximum Displacement 0.405834 0.001800 NO RMS Displacement 0.078697 0.001200 NO Predicted change in Energy=-1.622637D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696533 -1.223793 0.286889 2 1 0 1.169188 -1.967886 0.899823 3 6 0 -0.681450 -1.225308 0.291801 4 1 0 -1.148074 -1.968544 0.910459 5 6 0 1.530412 -0.288452 -0.318806 6 1 0 1.425776 -0.066273 -1.367438 7 6 0 -1.519496 -0.293526 -0.311580 8 1 0 -1.427353 -0.072651 -1.362726 9 6 0 -2.878690 -0.288678 0.154873 10 7 0 -3.948392 -0.273909 0.549840 11 6 0 2.895210 -0.289057 0.131014 12 7 0 3.969918 -0.279783 0.512132 13 6 0 1.185194 2.546726 -0.823092 14 6 0 -1.093017 2.559129 -0.856074 15 8 0 0.058499 2.930045 -1.541202 16 8 0 -2.185742 2.848253 -1.229746 17 8 0 2.291653 2.827258 -1.160780 18 6 0 0.714808 1.749255 0.359635 19 1 0 1.256942 1.882536 1.274846 20 6 0 -0.669750 1.761107 0.344028 21 1 0 -1.232673 1.914184 1.243591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073668 0.000000 3 C 1.377993 2.084700 0.000000 4 H 2.084722 2.317286 1.073720 0.000000 5 C 1.391792 2.106190 2.478482 3.392358 0.000000 6 H 2.146730 2.970260 2.921787 3.928378 1.077006 7 C 2.476761 3.391164 1.390901 2.106422 3.049921 8 H 2.925278 3.931039 2.149988 2.973176 3.143997 9 C 3.697849 4.445222 2.392464 2.527427 4.434473 10 N 4.748342 5.402006 3.412427 3.292964 5.547257 11 C 2.394203 2.527585 3.700664 4.447061 1.437015 12 N 3.414226 3.293036 4.751609 5.404111 2.577154 13 C 3.960765 4.832226 4.353801 5.370009 2.900295 14 C 4.338128 5.356735 3.976049 4.860400 3.908933 15 O 4.582945 5.584081 4.601563 5.609156 3.744263 16 O 5.214332 6.243862 4.601293 5.372035 4.947578 17 O 4.588156 5.338485 5.231886 6.254716 3.316030 18 C 2.973994 3.783570 3.286664 4.194730 2.297333 19 H 3.307476 3.869637 3.792418 4.554963 2.706973 20 C 3.283234 4.194758 2.986895 3.802622 3.079084 21 H 3.805786 4.577944 3.326583 3.897910 3.863589 6 7 8 9 10 6 H 0.000000 7 C 3.137054 0.000000 8 H 2.853140 1.078047 0.000000 9 C 4.571140 1.437014 2.110960 0.000000 10 N 5.709707 2.577201 3.170812 1.140386 0.000000 11 C 2.110504 4.436838 4.578498 5.773949 6.856423 12 N 3.170336 5.550888 5.717389 6.857925 7.918402 13 C 2.679917 3.955253 3.738682 5.050850 6.016197 14 C 3.674037 2.935303 2.700879 3.510078 4.260970 15 O 3.298115 3.793870 3.354966 4.675888 5.540122 16 O 4.642896 3.340313 3.020682 3.498240 4.002719 17 O 3.027370 4.998529 4.720303 6.178385 7.175069 18 C 2.604687 3.100902 3.297684 4.136221 5.086728 19 H 3.287557 3.867893 4.240871 4.803327 5.680791 20 C 3.264914 2.318061 2.617182 3.019406 3.864342 21 H 4.219837 2.715659 3.283032 2.957580 3.555864 11 12 13 14 15 11 C 0.000000 12 N 1.140322 0.000000 13 C 3.446177 4.186485 0.000000 14 C 4.999246 5.963616 2.278484 0.000000 15 O 4.604982 5.460621 1.389985 1.390312 0.000000 16 O 6.124578 7.121158 3.408738 1.190492 2.267225 17 O 3.427016 3.907546 1.190371 3.408919 2.267656 18 C 2.993516 3.838749 1.502020 2.324236 2.331992 19 H 2.950948 3.552126 2.201736 3.243594 3.234760 20 C 4.117947 5.071490 2.328129 1.502078 2.334706 21 H 4.809523 5.693458 3.243049 2.200920 3.233291 16 17 18 19 20 16 O 0.000000 17 O 4.477975 0.000000 18 C 3.485272 2.441351 0.000000 19 H 4.365508 2.809877 1.072047 0.000000 20 C 2.440672 3.488701 1.384697 2.143201 0.000000 21 H 2.810378 4.362978 2.145055 2.490011 1.072160 21 21 H 0.000000 Stoichiometry C10H6N2O3 Framework group C1[X(C10H6N2O3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.636112 -2.200800 -0.239146 2 1 0 1.093625 -3.120389 0.073586 3 6 0 -0.741743 -2.181527 -0.236146 4 1 0 -1.223408 -3.087044 0.081520 5 6 0 1.487773 -1.125980 -0.476886 6 1 0 1.393229 -0.547864 -1.380647 7 6 0 -1.561852 -1.083653 -0.474263 8 1 0 -1.459648 -0.509075 -1.380684 9 6 0 -2.923798 -1.220889 -0.036907 10 7 0 -3.995682 -1.328431 0.337232 11 6 0 2.849484 -1.306792 -0.054910 12 7 0 3.921733 -1.449498 0.305993 13 6 0 1.188260 1.710837 0.047013 14 6 0 -1.089251 1.771099 0.018730 15 8 0 0.072074 2.340298 -0.491471 16 8 0 -2.175099 2.190813 -0.230358 17 8 0 2.300944 2.074090 -0.169703 18 6 0 0.698389 0.556428 0.873712 19 1 0 1.236550 0.350819 1.777810 20 6 0 -0.685708 0.595531 0.862194 21 1 0 -1.252060 0.431927 1.757742 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8227824 0.5250911 0.3390978 Standard basis: 3-21G (6D, 7F) There are 147 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 147 basis functions, 243 primitive gaussians, 147 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 894.4260834969 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 147 RedAO= T NBF= 147 NBsUse= 147 1.00D-06 NBFU= 147 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=60876700. SCF Done: E(RHF) = -711.511495616 A.U. after 17 cycles Convg = 0.4976D-08 -V/T = 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006878188 -0.004431409 -0.001534427 2 1 -0.000424580 0.005408644 0.007099134 3 6 0.007751779 -0.004019602 -0.001954431 4 1 0.000420247 0.005503683 0.007023502 5 6 0.002983087 0.004388081 0.000843385 6 1 -0.007927489 0.012844530 0.005474063 7 6 -0.003469656 0.004905256 -0.000075306 8 1 0.008185803 0.012690855 0.006296163 9 6 0.000473080 0.003982408 -0.003663251 10 7 0.000948797 -0.000221975 -0.000335492 11 6 -0.000368776 0.003603798 -0.003651924 12 7 -0.000988632 -0.000192882 -0.000284951 13 6 0.010966086 -0.005139701 -0.004909062 14 6 -0.012026746 -0.005601855 -0.005397860 15 8 -0.000043948 -0.003764253 0.004410771 16 8 0.005647435 -0.000154149 0.001546502 17 8 -0.005754849 -0.000356181 0.001526942 18 6 0.002686435 -0.001325473 -0.002053377 19 1 0.005687056 -0.013901979 -0.003680902 20 6 -0.002328961 -0.000166683 -0.003092460 21 1 -0.005537979 -0.014051115 -0.003587019 ------------------------------------------------------------------- Cartesian Forces: Max 0.014051115 RMS 0.005556866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009274403 RMS 0.003027702 Search for a saddle point. Step number 8 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05589 -0.00127 -0.00050 0.00425 0.00580 Eigenvalues --- 0.00669 0.00934 0.01437 0.01572 0.01582 Eigenvalues --- 0.02021 0.02230 0.02579 0.02789 0.03537 Eigenvalues --- 0.03684 0.04056 0.04397 0.04478 0.07205 Eigenvalues --- 0.07574 0.07635 0.08718 0.09284 0.09412 Eigenvalues --- 0.10420 0.11040 0.11395 0.11666 0.14829 Eigenvalues --- 0.15194 0.15587 0.15627 0.16243 0.18161 Eigenvalues --- 0.19571 0.21390 0.22379 0.23346 0.24695 Eigenvalues --- 0.26436 0.28315 0.30240 0.30308 0.32249 Eigenvalues --- 0.33581 0.35745 0.40190 0.40373 0.41225 Eigenvalues --- 0.47811 0.49301 0.51907 0.64351 0.67077 Eigenvalues --- 1.44104 1.44193 Eigenvectors required to have negative eigenvalues: R13 R8 R14 R9 D17 1 -0.44558 -0.43745 -0.25369 -0.25088 0.21358 D5 D13 D9 A20 R15 1 -0.21108 0.18299 -0.18075 0.15371 -0.15211 RFO step: Lambda0=4.294369720D-04 Lambda=-2.62416775D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.298 Iteration 1 RMS(Cart)= 0.05274509 RMS(Int)= 0.00098289 Iteration 2 RMS(Cart)= 0.00130701 RMS(Int)= 0.00037823 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00037823 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02894 0.00012 0.00000 -0.00045 -0.00045 2.02849 R2 2.60403 -0.00461 0.00000 0.00159 0.00163 2.60566 R3 2.63011 0.00306 0.00000 -0.00853 -0.00841 2.62170 R4 2.02904 0.00005 0.00000 -0.00078 -0.00078 2.02826 R5 2.62842 0.00368 0.00000 -0.00014 -0.00021 2.62821 R6 2.03525 0.00080 0.00000 -0.00025 -0.00006 2.03519 R7 2.71556 -0.00252 0.00000 -0.00117 -0.00117 2.71439 R8 4.34133 -0.00707 0.00000 0.06857 0.06798 4.40931 R9 5.11544 -0.00885 0.00000 0.04403 0.04446 5.15990 R10 4.92215 -0.00890 0.00000 0.01977 0.01939 4.94154 R11 2.03721 0.00001 0.00000 0.00018 0.00015 2.03736 R12 2.71556 -0.00263 0.00000 0.00482 0.00482 2.72038 R13 4.38050 -0.00748 0.00000 -0.15277 -0.15291 4.22759 R14 5.13185 -0.00892 0.00000 -0.16577 -0.16557 4.96629 R15 4.94576 -0.00927 0.00000 -0.13904 -0.13876 4.80700 R16 2.15502 -0.00101 0.00000 -0.00043 -0.00043 2.15459 R17 2.15490 -0.00103 0.00000 -0.00007 -0.00007 2.15482 R18 2.62669 -0.00068 0.00000 0.00443 0.00439 2.63108 R19 2.24947 -0.00587 0.00000 -0.00049 -0.00049 2.24899 R20 2.83841 -0.00157 0.00000 -0.00460 -0.00454 2.83387 R21 2.62731 -0.00080 0.00000 -0.00255 -0.00264 2.62467 R22 2.24970 -0.00571 0.00000 -0.00072 -0.00072 2.24898 R23 2.83852 -0.00138 0.00000 0.00360 0.00358 2.84210 R24 2.02588 0.00111 0.00000 -0.00104 -0.00092 2.02495 R25 2.61670 0.00350 0.00000 0.00102 0.00108 2.61778 R26 2.02609 0.00088 0.00000 0.00052 0.00036 2.02645 A1 2.02353 0.00074 0.00000 0.00986 0.00992 2.03345 A2 2.03805 0.00000 0.00000 0.00947 0.00977 2.04782 A3 2.21608 -0.00079 0.00000 -0.01936 -0.01974 2.19635 A4 2.02350 0.00046 0.00000 0.00928 0.00964 2.03314 A5 2.21459 -0.00009 0.00000 -0.01667 -0.01727 2.19732 A6 2.03960 -0.00041 0.00000 0.00742 0.00762 2.04722 A7 2.09920 0.00028 0.00000 0.01352 0.01266 2.11186 A8 2.01808 0.00341 0.00000 0.01531 0.01498 2.03307 A9 1.82850 -0.00202 0.00000 -0.03840 -0.03870 1.78980 A10 1.79491 -0.00256 0.00000 -0.05140 -0.05152 1.74339 A11 1.97919 -0.00007 0.00000 0.00760 0.00689 1.98609 A12 1.98008 -0.00015 0.00000 -0.01552 -0.01614 1.96393 A13 1.81843 -0.00237 0.00000 0.00556 0.00612 1.82455 A14 1.48268 -0.00255 0.00000 0.01746 0.01819 1.50087 A15 2.10451 0.00014 0.00000 -0.00101 -0.00034 2.10417 A16 2.01677 0.00365 0.00000 0.00934 0.00954 2.02631 A17 1.82371 -0.00212 0.00000 0.00417 0.00337 1.82708 A18 1.80549 -0.00267 0.00000 -0.01315 -0.01443 1.79106 A19 1.97866 -0.00014 0.00000 -0.00064 -0.00113 1.97753 A20 1.96361 0.00007 0.00000 0.02129 0.02159 1.98520 A21 1.82547 -0.00261 0.00000 -0.01799 -0.01791 1.80755 A22 1.48195 -0.00274 0.00000 -0.02163 -0.02126 1.46069 A23 2.14348 0.00050 0.00000 -0.00267 -0.00273 2.14076 A24 1.87483 -0.00266 0.00000 -0.00111 -0.00101 1.87382 A25 2.26477 0.00216 0.00000 0.00375 0.00371 2.26848 A26 2.14213 0.00052 0.00000 0.00230 0.00229 2.14442 A27 1.87766 -0.00322 0.00000 -0.00242 -0.00246 1.87520 A28 2.26328 0.00270 0.00000 -0.00001 0.00000 2.26328 A29 1.92111 0.00478 0.00000 0.00244 0.00246 1.92357 A30 1.69835 -0.00269 0.00000 -0.00363 -0.00351 1.69484 A31 1.93826 0.00003 0.00000 -0.02566 -0.02646 1.91180 A32 1.33098 -0.00300 0.00000 0.00594 0.00624 1.33722 A33 2.11143 -0.00030 0.00000 -0.00018 -0.00041 2.11102 A34 1.84567 -0.00164 0.00000 -0.04197 -0.04239 1.80328 A35 2.03516 0.00093 0.00000 0.00989 0.00930 2.04445 A36 1.87519 0.00020 0.00000 0.00117 0.00099 1.87618 A37 2.11088 0.00195 0.00000 0.01878 0.01882 2.12970 A38 1.71291 -0.00306 0.00000 -0.01894 -0.01886 1.69405 A39 1.94136 -0.00020 0.00000 0.01363 0.01341 1.95477 A40 1.33836 -0.00321 0.00000 -0.02148 -0.02120 1.31715 A41 1.86586 -0.00170 0.00000 -0.00929 -0.00982 1.85604 A42 2.08887 -0.00010 0.00000 0.00588 0.00600 2.09487 A43 1.87058 0.00104 0.00000 0.00048 0.00060 1.87118 A44 2.03369 0.00075 0.00000 0.00685 0.00643 2.04013 A45 2.11385 0.00155 0.00000 0.00695 0.00717 2.12101 A46 3.13998 0.00044 0.00000 0.00135 0.00135 3.14133 A47 3.14047 0.00042 0.00000 0.00069 0.00069 3.14116 A48 3.16787 -0.00011 0.00000 -0.00051 -0.00051 3.16736 A49 3.11659 0.00000 0.00000 0.00105 0.00105 3.11764 D1 0.00314 0.00003 0.00000 -0.01092 -0.01169 -0.00855 D2 3.02800 -0.00048 0.00000 -0.00983 -0.01112 3.01688 D3 -3.02127 0.00054 0.00000 -0.01148 -0.01209 -3.03335 D4 0.00359 0.00002 0.00000 -0.01040 -0.01152 -0.00792 D5 2.30132 0.00674 0.00000 0.08701 0.08673 2.38805 D6 -0.18040 0.00109 0.00000 0.02759 0.02695 -0.15345 D7 -2.17100 0.00356 0.00000 0.03781 0.03714 -2.13386 D8 -1.76044 0.00442 0.00000 0.02901 0.02857 -1.73187 D9 -0.95830 0.00627 0.00000 0.08757 0.08711 -0.87119 D10 2.84316 0.00062 0.00000 0.02816 0.02733 2.87049 D11 0.85256 0.00310 0.00000 0.03838 0.03753 0.89009 D12 1.26312 0.00395 0.00000 0.02958 0.02896 1.29207 D13 0.96068 -0.00620 0.00000 -0.05722 -0.05736 0.90333 D14 -2.83566 -0.00045 0.00000 -0.04515 -0.04469 -2.88035 D15 -0.84024 -0.00316 0.00000 -0.05969 -0.05957 -0.89981 D16 -1.25168 -0.00395 0.00000 -0.07374 -0.07359 -1.32526 D17 -2.29859 -0.00667 0.00000 -0.05604 -0.05668 -2.35526 D18 0.18825 -0.00092 0.00000 -0.04397 -0.04401 0.14424 D19 2.18367 -0.00363 0.00000 -0.05851 -0.05889 2.12478 D20 1.77224 -0.00441 0.00000 -0.07256 -0.07291 1.69933 D21 -2.67062 -0.00169 0.00000 -0.03637 -0.03654 -2.70716 D22 -0.71741 -0.00271 0.00000 -0.04429 -0.04451 -0.76193 D23 1.48552 -0.00351 0.00000 -0.03858 -0.03858 1.44694 D24 -2.84446 -0.00453 0.00000 -0.04650 -0.04655 -2.89101 D25 2.63241 0.00207 0.00000 0.04210 0.04191 2.67432 D26 0.67654 0.00243 0.00000 0.04634 0.04624 0.72278 D27 -1.52416 0.00399 0.00000 0.04625 0.04594 -1.47822 D28 2.80315 0.00435 0.00000 0.05049 0.05027 2.85342 D29 -3.05657 -0.00154 0.00000 -0.00622 -0.00655 -3.06312 D30 0.09894 -0.00115 0.00000 -0.00456 -0.00483 0.09411 D31 1.94023 -0.00018 0.00000 -0.02744 -0.02803 1.91220 D32 1.72464 -0.00178 0.00000 -0.04169 -0.04180 1.68284 D33 -2.49833 -0.00343 0.00000 -0.03939 -0.03950 -2.53783 D34 -0.06394 0.00081 0.00000 0.00158 0.00180 -0.06214 D35 -1.18615 0.00027 0.00000 -0.02555 -0.02607 -1.21222 D36 -1.40175 -0.00133 0.00000 -0.03980 -0.03983 -1.44158 D37 0.65848 -0.00298 0.00000 -0.03750 -0.03754 0.62094 D38 3.09286 0.00126 0.00000 0.00347 0.00376 3.09662 D39 3.06160 0.00153 0.00000 0.01441 0.01473 3.07634 D40 -0.09488 0.00127 0.00000 0.00594 0.00615 -0.08873 D41 -1.95982 0.00014 0.00000 -0.01212 -0.01203 -1.97185 D42 -1.76047 0.00180 0.00000 0.01064 0.01110 -1.74938 D43 0.05229 -0.00101 0.00000 -0.00487 -0.00493 0.04736 D44 2.48447 0.00332 0.00000 0.01360 0.01383 2.49830 D45 1.16550 -0.00018 0.00000 -0.02136 -0.02137 1.14413 D46 1.36485 0.00148 0.00000 0.00141 0.00176 1.36660 D47 -3.10557 -0.00133 0.00000 -0.01411 -0.01427 -3.11985 D48 -0.67339 0.00301 0.00000 0.00437 0.00449 -0.66890 D49 0.02287 0.00001 0.00000 0.00098 0.00097 0.02384 D50 -0.41874 -0.00052 0.00000 -0.00876 -0.00851 -0.42726 D51 -1.83082 0.00312 0.00000 0.01673 0.01673 -1.81409 D52 2.05959 -0.00105 0.00000 -0.00254 -0.00255 2.05704 D53 0.46075 0.00063 0.00000 -0.00903 -0.00906 0.45169 D54 0.01914 0.00011 0.00000 -0.01876 -0.01855 0.00060 D55 -1.39294 0.00375 0.00000 0.00673 0.00670 -1.38624 D56 2.49748 -0.00042 0.00000 -0.01254 -0.01258 2.48490 D57 1.86064 -0.00298 0.00000 -0.01371 -0.01381 1.84682 D58 1.41903 -0.00351 0.00000 -0.02344 -0.02329 1.39573 D59 0.00695 0.00013 0.00000 0.00205 0.00195 0.00890 D60 -2.38582 -0.00404 0.00000 -0.01723 -0.01733 -2.40315 D61 -2.02507 0.00094 0.00000 0.02462 0.02479 -2.00029 D62 -2.46668 0.00041 0.00000 0.01489 0.01531 -2.45138 D63 2.40442 0.00406 0.00000 0.04038 0.04055 2.44497 D64 0.01165 -0.00012 0.00000 0.02110 0.02127 0.03292 Item Value Threshold Converged? Maximum Force 0.009274 0.000450 NO RMS Force 0.003028 0.000300 NO Maximum Displacement 0.227399 0.001800 NO RMS Displacement 0.052950 0.001200 NO Predicted change in Energy=-8.844085D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.705859 -1.219039 0.323870 2 1 0 1.176992 -1.938623 0.966118 3 6 0 -0.672779 -1.196047 0.332380 4 1 0 -1.159466 -1.905175 0.974456 5 6 0 1.529315 -0.317133 -0.334313 6 1 0 1.369848 -0.075268 -1.371593 7 6 0 -1.476726 -0.260211 -0.309632 8 1 0 -1.335410 -0.041956 -1.355934 9 6 0 -2.856871 -0.224915 0.098161 10 7 0 -3.941911 -0.187084 0.446324 11 6 0 2.911330 -0.307911 0.057071 12 7 0 4.001270 -0.292586 0.391798 13 6 0 1.166909 2.549962 -0.789784 14 6 0 -1.113109 2.509107 -0.850686 15 8 0 0.036683 2.909715 -1.518950 16 8 0 -2.208466 2.760648 -1.242195 17 8 0 2.268619 2.855065 -1.120718 18 6 0 0.702848 1.742681 0.385717 19 1 0 1.250166 1.852035 1.300443 20 6 0 -0.681955 1.722145 0.356266 21 1 0 -1.263650 1.845226 1.248686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073429 0.000000 3 C 1.378855 2.091577 0.000000 4 H 2.091287 2.336712 1.073307 0.000000 5 C 1.387342 2.108193 2.462962 3.385896 0.000000 6 H 2.150276 2.995693 2.886519 3.905116 1.076977 7 C 2.466648 3.389221 1.390791 2.110792 3.006681 8 H 2.893794 3.911705 2.149747 2.988855 3.053863 9 C 3.705707 4.467907 2.401711 2.544081 4.408419 10 N 4.762530 5.435185 3.423188 3.312516 5.528166 11 C 2.401133 2.548238 3.702758 4.468135 1.436396 12 N 3.423838 3.319011 4.760935 5.438119 2.576510 13 C 3.957040 4.819823 4.321607 5.326614 2.925582 14 C 4.311298 5.322371 3.914294 4.776942 3.903418 15 O 4.570601 5.566170 4.559391 5.552568 3.747515 16 O 5.175303 6.198477 4.526926 5.271038 4.926256 17 O 4.596452 5.340972 5.212947 6.229077 3.350798 18 C 2.962367 3.756817 3.245199 4.137835 2.333308 19 H 3.268250 3.806076 3.731710 4.475401 2.730502 20 C 3.252328 4.150762 2.918304 3.710475 3.086303 21 H 3.758187 4.511551 3.230802 3.761856 3.870702 6 7 8 9 10 6 H 0.000000 7 C 3.043837 0.000000 8 H 2.705508 1.078124 0.000000 9 C 4.477468 1.439563 2.112512 0.000000 10 N 5.615345 2.579526 3.172229 1.140158 0.000000 11 C 2.114562 4.403610 4.483539 5.768944 6.865350 12 N 3.175084 5.522816 5.621169 6.864758 7.944069 13 C 2.696576 3.887985 3.646940 4.967816 5.926165 14 C 3.621520 2.845009 2.610098 3.378741 4.117499 15 O 3.272487 3.715009 3.259076 4.562193 5.411255 16 O 4.567657 3.245105 2.937644 3.336251 3.813798 17 O 3.075318 4.938665 4.630019 6.102670 7.090908 18 C 2.614950 3.040663 3.220679 4.077465 5.030055 19 H 3.296755 3.806555 4.162781 4.756779 5.643154 20 C 3.228944 2.237145 2.543754 2.930515 3.778965 21 H 4.182041 2.628045 3.217242 2.854389 3.456465 11 12 13 14 15 11 C 0.000000 12 N 1.140283 0.000000 13 C 3.453637 4.184474 0.000000 14 C 4.995570 5.962392 2.281197 0.000000 15 O 4.593535 5.442761 1.392306 1.388915 0.000000 16 O 6.108720 7.110063 3.412070 1.190110 2.267048 17 O 3.435794 3.898396 1.190113 3.410086 2.267843 18 C 3.031555 3.875814 1.499620 2.326758 2.330988 19 H 2.995130 3.604665 2.205240 3.262540 3.246569 20 C 4.137915 5.098333 2.327447 1.503973 2.333066 21 H 4.846277 5.746641 3.249559 2.206980 3.237871 16 17 18 19 20 16 O 0.000000 17 O 4.479728 0.000000 18 C 3.487422 2.440980 0.000000 19 H 4.387793 2.811643 1.071559 0.000000 20 C 2.442090 3.488678 1.385268 2.154398 0.000000 21 H 2.816942 4.371587 2.149964 2.514358 1.072349 21 21 H 0.000000 Stoichiometry C10H6N2O3 Framework group C1[X(C10H6N2O3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.711689 -2.192216 -0.179038 2 1 0 1.193996 -3.083004 0.176105 3 6 0 -0.667109 -2.192156 -0.166490 4 1 0 -1.142675 -3.085976 0.189755 5 6 0 1.521353 -1.107412 -0.482949 6 1 0 1.356198 -0.524141 -1.373117 7 6 0 -1.485115 -1.103027 -0.447495 8 1 0 -1.349219 -0.534740 -1.353549 9 6 0 -2.864647 -1.229433 -0.056018 10 7 0 -3.949277 -1.328877 0.281102 11 6 0 2.904035 -1.215402 -0.109103 12 7 0 3.994454 -1.302020 0.212968 13 6 0 1.119235 1.735273 0.079610 14 6 0 -1.160162 1.687271 0.002746 15 8 0 -0.017454 2.309596 -0.483070 16 8 0 -2.259731 2.043838 -0.280395 17 8 0 2.215947 2.150757 -0.122786 18 6 0 0.668873 0.565311 0.902546 19 1 0 1.216816 0.359164 1.800042 20 6 0 -0.715593 0.537566 0.864414 21 1 0 -1.296794 0.336798 1.742952 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8500711 0.5254866 0.3432796 Standard basis: 3-21G (6D, 7F) There are 147 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 147 basis functions, 243 primitive gaussians, 147 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 898.4702585628 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 147 RedAO= T NBF= 147 NBsUse= 147 1.00D-06 NBFU= 147 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=60876700. SCF Done: E(RHF) = -711.519831988 A.U. after 16 cycles Convg = 0.8873D-08 -V/T = 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007138356 -0.004056059 -0.001811287 2 1 -0.000148863 0.005148990 0.005864496 3 6 0.006273764 -0.004992618 -0.002149639 4 1 0.000359370 0.005296386 0.006214336 5 6 0.003645346 0.006069114 0.001691081 6 1 -0.006822725 0.010882864 0.006074728 7 6 -0.004495381 0.005017023 0.000657590 8 1 0.006989562 0.009832707 0.006023811 9 6 0.002101454 0.002644529 -0.003667072 10 7 0.001048875 -0.000269217 -0.000313115 11 6 -0.001810100 0.003120904 -0.003483994 12 7 -0.000873691 -0.000206351 -0.000294986 13 6 0.010096430 -0.005039077 -0.004177156 14 6 -0.009155609 -0.003874584 -0.004352752 15 8 -0.000191210 -0.003822555 0.003792758 16 8 0.004984527 -0.000050451 0.001709534 17 8 -0.005207566 -0.000105524 0.001490189 18 6 0.001970063 -0.000714243 -0.003412702 19 1 0.004626750 -0.012725114 -0.003939491 20 6 -0.002088242 0.000109334 -0.002007050 21 1 -0.004164398 -0.012266058 -0.003909278 ------------------------------------------------------------------- Cartesian Forces: Max 0.012725114 RMS 0.004971496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008334725 RMS 0.002633964 Search for a saddle point. Step number 9 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05537 -0.00079 0.00304 0.00480 0.00629 Eigenvalues --- 0.00678 0.00936 0.01482 0.01579 0.01591 Eigenvalues --- 0.02022 0.02235 0.02586 0.02783 0.03542 Eigenvalues --- 0.03683 0.04047 0.04385 0.04467 0.07189 Eigenvalues --- 0.07544 0.07594 0.08656 0.09266 0.09403 Eigenvalues --- 0.10390 0.10992 0.11390 0.11651 0.14805 Eigenvalues --- 0.15125 0.15571 0.15626 0.16222 0.18068 Eigenvalues --- 0.19561 0.21378 0.22353 0.23317 0.24762 Eigenvalues --- 0.26466 0.28281 0.30207 0.30291 0.32225 Eigenvalues --- 0.33517 0.35696 0.40183 0.40370 0.41200 Eigenvalues --- 0.47749 0.49294 0.51673 0.64351 0.67134 Eigenvalues --- 1.44104 1.44197 Eigenvectors required to have negative eigenvalues: R13 R8 R14 R9 D17 1 -0.46479 -0.42678 -0.27112 -0.24450 0.20980 D5 D13 D9 R15 A20 1 -0.20427 0.17845 -0.17351 -0.16802 0.15770 RFO step: Lambda0=5.062999106D-04 Lambda=-2.17505714D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.603 Iteration 1 RMS(Cart)= 0.09287551 RMS(Int)= 0.00325619 Iteration 2 RMS(Cart)= 0.00419409 RMS(Int)= 0.00131342 Iteration 3 RMS(Cart)= 0.00000461 RMS(Int)= 0.00131342 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00131342 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02849 -0.00001 0.00000 -0.00096 -0.00096 2.02753 R2 2.60566 -0.00458 0.00000 0.00180 0.00235 2.60801 R3 2.62170 0.00312 0.00000 -0.00920 -0.00858 2.61312 R4 2.02826 0.00006 0.00000 -0.00055 -0.00055 2.02771 R5 2.62821 0.00255 0.00000 -0.01005 -0.01006 2.61815 R6 2.03519 0.00006 0.00000 0.00128 0.00337 2.03856 R7 2.71439 -0.00359 0.00000 -0.01018 -0.01018 2.70422 R8 4.40931 -0.00711 0.00000 -0.08789 -0.09158 4.31773 R9 5.15990 -0.00829 0.00000 -0.09383 -0.09293 5.06697 R10 4.94154 -0.00833 0.00000 -0.12416 -0.12406 4.81748 R11 2.03736 -0.00043 0.00000 -0.00635 -0.00682 2.03054 R12 2.72038 -0.00409 0.00000 -0.01449 -0.01449 2.70589 R13 4.22759 -0.00576 0.00000 -0.02363 -0.02414 4.20345 R14 4.96629 -0.00755 0.00000 -0.12046 -0.11915 4.84713 R15 4.80700 -0.00743 0.00000 -0.09485 -0.09502 4.71198 R16 2.15459 -0.00110 0.00000 -0.00067 -0.00067 2.15392 R17 2.15482 -0.00092 0.00000 -0.00068 -0.00068 2.15415 R18 2.63108 -0.00091 0.00000 0.00083 0.00060 2.63168 R19 2.24899 -0.00526 0.00000 -0.00354 -0.00354 2.24544 R20 2.83387 -0.00181 0.00000 -0.00807 -0.00769 2.82618 R21 2.62467 -0.00109 0.00000 -0.00244 -0.00296 2.62171 R22 2.24898 -0.00516 0.00000 -0.00221 -0.00221 2.24677 R23 2.84210 -0.00146 0.00000 -0.00285 -0.00296 2.83914 R24 2.02495 0.00062 0.00000 -0.00228 -0.00129 2.02366 R25 2.61778 0.00223 0.00000 -0.00802 -0.00798 2.60980 R26 2.02645 0.00019 0.00000 -0.00676 -0.00661 2.01983 A1 2.03345 0.00068 0.00000 0.01565 0.01576 2.04921 A2 2.04782 -0.00036 0.00000 0.00897 0.00924 2.05706 A3 2.19635 -0.00038 0.00000 -0.02557 -0.02618 2.17017 A4 2.03314 0.00093 0.00000 0.01495 0.01535 2.04850 A5 2.19732 -0.00085 0.00000 -0.02586 -0.02711 2.17021 A6 2.04722 -0.00015 0.00000 0.00962 0.01025 2.05746 A7 2.11186 -0.00039 0.00000 0.00153 0.00320 2.11505 A8 2.03307 0.00288 0.00000 0.02505 0.02465 2.05772 A9 1.78980 -0.00153 0.00000 -0.02369 -0.02746 1.76234 A10 1.74339 -0.00211 0.00000 -0.07330 -0.07705 1.66634 A11 1.98609 0.00005 0.00000 0.01123 0.00876 1.99484 A12 1.96393 0.00025 0.00000 0.01055 0.00818 1.97212 A13 1.82455 -0.00210 0.00000 -0.01884 -0.01820 1.80636 A14 1.50087 -0.00207 0.00000 0.00680 0.01065 1.51152 A15 2.10417 -0.00030 0.00000 0.00584 0.00503 2.10920 A16 2.02631 0.00266 0.00000 0.02325 0.02345 2.04976 A17 1.82708 -0.00162 0.00000 -0.01830 -0.01984 1.80724 A18 1.79106 -0.00219 0.00000 -0.00581 -0.00599 1.78507 A19 1.97753 0.00028 0.00000 0.01002 0.00854 1.98608 A20 1.98520 0.00017 0.00000 -0.03188 -0.03250 1.95270 A21 1.80755 -0.00175 0.00000 -0.00724 -0.00629 1.80127 A22 1.46069 -0.00172 0.00000 -0.02177 -0.02084 1.43986 A23 2.14076 0.00045 0.00000 0.00047 0.00018 2.14094 A24 1.87382 -0.00252 0.00000 -0.00648 -0.00598 1.86785 A25 2.26848 0.00207 0.00000 0.00595 0.00571 2.27419 A26 2.14442 0.00051 0.00000 0.00019 0.00022 2.14464 A27 1.87520 -0.00243 0.00000 -0.00506 -0.00527 1.86993 A28 2.26328 0.00192 0.00000 0.00456 0.00466 2.26793 A29 1.92357 0.00394 0.00000 0.00546 0.00533 1.92890 A30 1.69484 -0.00256 0.00000 -0.05566 -0.05596 1.63887 A31 1.91180 -0.00019 0.00000 -0.01928 -0.02204 1.88976 A32 1.33722 -0.00252 0.00000 -0.03375 -0.03028 1.30694 A33 2.11102 0.00005 0.00000 0.03536 0.03434 2.14537 A34 1.80328 -0.00168 0.00000 -0.08371 -0.08575 1.71752 A35 2.04445 0.00062 0.00000 0.02216 0.01983 2.06428 A36 1.87618 0.00073 0.00000 0.00482 0.00375 1.87994 A37 2.12970 0.00129 0.00000 0.02673 0.02741 2.15711 A38 1.69405 -0.00218 0.00000 0.00237 0.00251 1.69656 A39 1.95477 -0.00018 0.00000 0.00037 -0.00178 1.95299 A40 1.31715 -0.00208 0.00000 -0.01022 -0.01011 1.30704 A41 1.85604 -0.00174 0.00000 0.00806 0.00686 1.86290 A42 2.09487 -0.00017 0.00000 -0.05168 -0.05106 2.04381 A43 1.87118 0.00039 0.00000 0.00171 0.00213 1.87330 A44 2.04013 0.00070 0.00000 0.01456 0.01262 2.05275 A45 2.12101 0.00151 0.00000 0.02505 0.02530 2.14631 A46 3.14133 0.00049 0.00000 0.00255 0.00255 3.14388 A47 3.14116 0.00039 0.00000 0.00212 0.00212 3.14328 A48 3.16736 -0.00012 0.00000 0.00006 0.00006 3.16742 A49 3.11764 0.00016 0.00000 0.00333 0.00333 3.12097 D1 -0.00855 0.00014 0.00000 0.01484 0.01480 0.00625 D2 3.01688 -0.00055 0.00000 0.00211 0.00096 3.01784 D3 -3.03335 0.00072 0.00000 0.02391 0.02560 -3.00775 D4 -0.00792 0.00003 0.00000 0.01118 0.01176 0.00384 D5 2.38805 0.00559 0.00000 0.13171 0.13267 2.52072 D6 -0.15345 0.00101 0.00000 0.06039 0.05897 -0.09448 D7 -2.13386 0.00320 0.00000 0.08681 0.08778 -2.04608 D8 -1.73187 0.00390 0.00000 0.08487 0.08319 -1.64868 D9 -0.87119 0.00507 0.00000 0.12294 0.12220 -0.74899 D10 2.87049 0.00049 0.00000 0.05163 0.04850 2.91899 D11 0.89009 0.00268 0.00000 0.07804 0.07730 0.96739 D12 1.29207 0.00337 0.00000 0.07610 0.07272 1.36479 D13 0.90333 -0.00510 0.00000 -0.09767 -0.09674 0.80659 D14 -2.88035 -0.00066 0.00000 -0.03026 -0.02876 -2.90911 D15 -0.89981 -0.00252 0.00000 -0.03936 -0.03799 -0.93780 D16 -1.32526 -0.00310 0.00000 -0.05276 -0.05062 -1.37588 D17 -2.35526 -0.00574 0.00000 -0.11020 -0.11036 -2.46562 D18 0.14424 -0.00130 0.00000 -0.04279 -0.04238 0.10186 D19 2.12478 -0.00315 0.00000 -0.05189 -0.05161 2.07317 D20 1.69933 -0.00374 0.00000 -0.06529 -0.06424 1.63510 D21 -2.70716 -0.00183 0.00000 -0.12532 -0.12603 -2.83320 D22 -0.76193 -0.00219 0.00000 -0.14926 -0.14966 -0.91158 D23 1.44694 -0.00348 0.00000 -0.13477 -0.13428 1.31266 D24 -2.89101 -0.00383 0.00000 -0.15871 -0.15790 -3.04891 D25 2.67432 0.00164 0.00000 -0.03460 -0.03520 2.63912 D26 0.72278 0.00231 0.00000 -0.03777 -0.03826 0.68451 D27 -1.47822 0.00311 0.00000 -0.01994 -0.02049 -1.49871 D28 2.85342 0.00378 0.00000 -0.02311 -0.02355 2.82986 D29 -3.06312 -0.00120 0.00000 -0.00143 -0.00290 -3.06602 D30 0.09411 -0.00103 0.00000 0.00236 0.00121 0.09532 D31 1.91220 -0.00013 0.00000 -0.06388 -0.06556 1.84664 D32 1.68284 -0.00172 0.00000 -0.12170 -0.12286 1.55998 D33 -2.53783 -0.00281 0.00000 -0.09719 -0.09800 -2.63583 D34 -0.06214 0.00090 0.00000 -0.02227 -0.02143 -0.08358 D35 -1.21222 0.00008 0.00000 -0.05963 -0.06094 -1.27316 D36 -1.44158 -0.00152 0.00000 -0.11745 -0.11824 -1.55982 D37 0.62094 -0.00260 0.00000 -0.09294 -0.09338 0.52756 D38 3.09662 0.00110 0.00000 -0.01802 -0.01682 3.07981 D39 3.07634 0.00135 0.00000 0.02930 0.03063 3.10697 D40 -0.08873 0.00091 0.00000 0.01697 0.01795 -0.07078 D41 -1.97185 0.00041 0.00000 -0.03308 -0.03131 -2.00316 D42 -1.74938 0.00191 0.00000 -0.03683 -0.03589 -1.78527 D43 0.04736 -0.00055 0.00000 -0.03123 -0.03161 0.01575 D44 2.49830 0.00304 0.00000 0.02614 0.02679 2.52509 D45 1.14413 -0.00011 0.00000 -0.04663 -0.04531 1.09882 D46 1.36660 0.00140 0.00000 -0.05039 -0.04989 1.31672 D47 -3.11985 -0.00107 0.00000 -0.04478 -0.04561 3.11773 D48 -0.66890 0.00253 0.00000 0.01258 0.01279 -0.65611 D49 0.02384 0.00008 0.00000 0.10505 0.10554 0.12937 D50 -0.42726 -0.00011 0.00000 0.09280 0.09375 -0.33351 D51 -1.81409 0.00248 0.00000 0.10127 0.10232 -1.71177 D52 2.05704 -0.00089 0.00000 0.04635 0.04688 2.10393 D53 0.45169 0.00041 0.00000 0.09405 0.09098 0.54267 D54 0.00060 0.00023 0.00000 0.08180 0.07920 0.07979 D55 -1.38624 0.00282 0.00000 0.09027 0.08777 -1.29847 D56 2.48490 -0.00055 0.00000 0.03534 0.03233 2.51723 D57 1.84682 -0.00260 0.00000 0.03572 0.03502 1.88184 D58 1.39573 -0.00278 0.00000 0.02347 0.02323 1.41897 D59 0.00890 -0.00019 0.00000 0.03194 0.03181 0.04070 D60 -2.40315 -0.00357 0.00000 -0.02299 -0.02363 -2.42679 D61 -2.00029 0.00100 0.00000 0.11239 0.11239 -1.88790 D62 -2.45138 0.00082 0.00000 0.10014 0.10060 -2.35077 D63 2.44497 0.00341 0.00000 0.10861 0.10918 2.55415 D64 0.03292 0.00003 0.00000 0.05368 0.05374 0.08666 Item Value Threshold Converged? Maximum Force 0.008335 0.000450 NO RMS Force 0.002634 0.000300 NO Maximum Displacement 0.482034 0.001800 NO RMS Displacement 0.093778 0.001200 NO Predicted change in Energy=-1.172481D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.702712 -1.183078 0.355265 2 1 0 1.214810 -1.855218 1.016434 3 6 0 -0.676821 -1.181160 0.394679 4 1 0 -1.151431 -1.848001 1.088532 5 6 0 1.463703 -0.282753 -0.367544 6 1 0 1.192265 -0.002974 -1.373409 7 6 0 -1.477026 -0.279656 -0.288317 8 1 0 -1.289908 -0.049190 -1.321011 9 6 0 -2.860395 -0.217381 0.076015 10 7 0 -3.953994 -0.159596 0.392020 11 6 0 2.868222 -0.226199 -0.099372 12 7 0 3.982372 -0.177612 0.136716 13 6 0 1.223045 2.502911 -0.690421 14 6 0 -1.051611 2.457631 -0.896347 15 8 0 0.138037 2.854954 -1.489314 16 8 0 -2.117039 2.679530 -1.375094 17 8 0 2.340597 2.806667 -0.956352 18 6 0 0.683969 1.702389 0.452050 19 1 0 1.209936 1.731136 1.384415 20 6 0 -0.693407 1.701372 0.351447 21 1 0 -1.338540 1.806864 1.197092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072922 0.000000 3 C 1.380097 2.102190 0.000000 4 H 2.101820 2.367350 1.073016 0.000000 5 C 1.382803 2.109500 2.443350 3.377733 0.000000 6 H 2.149563 3.023684 2.829794 3.867581 1.078758 7 C 2.445737 3.380940 1.385468 2.112210 2.941798 8 H 2.840095 3.872855 2.144953 3.010116 2.923358 9 C 3.702200 4.491569 2.407989 2.569955 4.347280 10 N 4.767995 5.475542 3.432705 3.345175 5.472069 11 C 2.410756 2.575364 3.704506 4.494326 1.431010 12 N 3.437281 3.353754 4.773021 5.481979 2.570803 13 C 3.866616 4.680461 4.284776 5.266236 2.814620 14 C 4.230714 5.234125 3.879177 4.742170 3.757145 15 O 4.475157 5.442788 4.528094 5.515959 3.586218 16 O 5.085752 6.114292 4.484557 5.244081 4.755206 17 O 4.507890 5.185794 5.180045 6.167799 3.264990 18 C 2.887150 3.641002 3.189027 4.047107 2.284843 19 H 3.131943 3.605187 3.608448 4.298118 2.681325 20 C 3.204561 4.090579 2.882904 3.653919 3.017751 21 H 3.716871 4.468006 3.163862 3.661261 3.829771 6 7 8 9 10 6 H 0.000000 7 C 2.894666 0.000000 8 H 2.483156 1.074516 0.000000 9 C 4.309391 1.431896 2.108649 0.000000 10 N 5.442908 2.571506 3.169230 1.139805 0.000000 11 C 2.117034 4.349683 4.337485 5.731308 6.840214 12 N 3.177369 5.476869 5.471600 6.843152 7.940492 13 C 2.597475 3.898045 3.636729 4.966075 5.921348 14 C 3.364096 2.836093 2.553679 3.372370 4.115045 15 O 3.048374 3.725131 3.240587 4.569474 5.419561 16 O 4.259967 3.216750 2.851838 3.324213 3.815459 17 O 3.063770 4.954383 4.633516 6.104177 7.087927 18 C 2.549299 3.024326 3.179302 4.048387 4.998129 19 H 3.257766 3.749811 4.091223 4.698534 5.588013 20 C 3.071755 2.224372 2.493470 2.907458 3.754500 21 H 4.035834 2.564992 3.128600 2.769553 3.369823 11 12 13 14 15 11 C 0.000000 12 N 1.139925 0.000000 13 C 3.240985 3.934875 0.000000 14 C 4.816970 5.775180 2.284407 0.000000 15 O 4.345038 5.159394 1.392626 1.387349 0.000000 16 O 5.909615 6.903017 3.414108 1.188939 2.264771 17 O 3.195478 3.577170 1.188238 3.410645 2.266639 18 C 2.965549 3.809633 1.495553 2.323962 2.322787 19 H 2.963561 3.589773 2.213764 3.293063 3.266535 20 C 4.074797 5.043769 2.323950 1.502407 2.326037 21 H 4.848815 5.777079 3.257132 2.210952 3.239683 16 17 18 19 20 16 O 0.000000 17 O 4.479066 0.000000 18 C 3.484093 2.438738 0.000000 19 H 4.425280 2.813246 1.070874 0.000000 20 C 2.442225 3.483848 1.381046 2.165785 0.000000 21 H 2.825552 4.378696 2.157903 2.556473 1.068850 21 21 H 0.000000 Stoichiometry C10H6N2O3 Framework group C1[X(C10H6N2O3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.557697 -2.209208 -0.114532 2 1 0 1.025858 -3.090819 0.278848 3 6 0 -0.820913 -2.153763 -0.082485 4 1 0 -1.338719 -2.993565 0.339384 5 6 0 1.372480 -1.154298 -0.482552 6 1 0 1.134367 -0.534930 -1.333083 7 6 0 -1.566228 -1.035401 -0.419077 8 1 0 -1.347968 -0.475460 -1.309814 9 6 0 -2.952651 -1.034097 -0.061088 10 7 0 -4.048858 -1.034597 0.251139 11 6 0 2.772338 -1.261137 -0.205473 12 7 0 3.882477 -1.350369 0.037546 13 6 0 1.262160 1.582315 0.166190 14 6 0 -1.007572 1.720802 -0.052101 15 8 0 0.210409 2.238393 -0.468465 16 8 0 -2.052091 2.144425 -0.430386 17 8 0 2.397287 1.903889 0.024814 18 6 0 0.664853 0.466946 0.963595 19 1 0 1.172369 0.149882 1.851666 20 6 0 -0.708866 0.567355 0.863082 21 1 0 -1.365876 0.408913 1.691136 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8992805 0.5282061 0.3530077 Standard basis: 3-21G (6D, 7F) There are 147 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 147 basis functions, 243 primitive gaussians, 147 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 906.8374848828 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 147 RedAO= T NBF= 147 NBsUse= 147 1.00D-06 NBFU= 147 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=60876700. SCF Done: E(RHF) = -711.530779801 A.U. after 17 cycles Convg = 0.5286D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004052395 -0.005071401 -0.001713892 2 1 -0.000141563 0.004201831 0.004354965 3 6 0.003520789 -0.004410257 -0.001704227 4 1 0.000539786 0.004415622 0.004538687 5 6 0.000732080 0.006539902 0.000695717 6 1 -0.004153849 0.006365046 0.007033639 7 6 -0.000835939 0.004037475 0.000284918 8 1 0.005150950 0.007066108 0.003439211 9 6 -0.000621581 0.001178077 -0.002210623 10 7 0.000184073 -0.000112241 -0.000099944 11 6 0.000097741 0.000941215 -0.002441939 12 7 -0.000617517 -0.000363274 -0.000112936 13 6 0.005741708 -0.002254015 -0.002107240 14 6 -0.005125526 -0.003676675 -0.002460386 15 8 0.000454564 -0.002892832 0.000855691 16 8 0.002164653 0.000721279 0.001455885 17 8 -0.002069334 0.000762840 0.000708981 18 6 0.002220552 0.000097276 -0.003400237 19 1 0.002683049 -0.009611745 -0.004391077 20 6 -0.002496085 0.001774187 -0.000912077 21 1 -0.003376153 -0.009708419 -0.001813117 ------------------------------------------------------------------- Cartesian Forces: Max 0.009708419 RMS 0.003546093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005963417 RMS 0.001740757 Search for a saddle point. Step number 10 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05500 -0.00086 0.00409 0.00484 0.00663 Eigenvalues --- 0.00753 0.00941 0.01481 0.01569 0.01671 Eigenvalues --- 0.02020 0.02244 0.02613 0.02774 0.03534 Eigenvalues --- 0.03683 0.04033 0.04387 0.04430 0.07137 Eigenvalues --- 0.07381 0.07502 0.08511 0.09221 0.09375 Eigenvalues --- 0.10248 0.10898 0.11385 0.11626 0.14687 Eigenvalues --- 0.15022 0.15537 0.15601 0.16158 0.17883 Eigenvalues --- 0.19529 0.21325 0.22275 0.23264 0.24705 Eigenvalues --- 0.26457 0.28219 0.30132 0.30218 0.32160 Eigenvalues --- 0.33429 0.35528 0.40158 0.40364 0.41141 Eigenvalues --- 0.47635 0.49257 0.51258 0.64351 0.67128 Eigenvalues --- 1.44105 1.44197 Eigenvectors required to have negative eigenvalues: R13 R8 R14 R9 D17 1 -0.46368 -0.43056 -0.27415 -0.24867 0.20898 D5 D13 D9 R15 A20 1 -0.20175 0.17750 -0.17047 -0.17014 0.15768 RFO step: Lambda0=1.863973687D-04 Lambda=-1.31672632D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.521 Iteration 1 RMS(Cart)= 0.08526434 RMS(Int)= 0.00279068 Iteration 2 RMS(Cart)= 0.00406691 RMS(Int)= 0.00113040 Iteration 3 RMS(Cart)= 0.00000454 RMS(Int)= 0.00113039 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00113039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02753 -0.00002 0.00000 -0.00086 -0.00086 2.02667 R2 2.60801 -0.00266 0.00000 0.00023 0.00072 2.60873 R3 2.61312 0.00273 0.00000 -0.00268 -0.00281 2.61031 R4 2.02771 -0.00005 0.00000 -0.00100 -0.00100 2.02671 R5 2.61815 0.00226 0.00000 -0.00905 -0.00837 2.60978 R6 2.03856 -0.00149 0.00000 -0.00508 -0.00598 2.03258 R7 2.70422 -0.00097 0.00000 -0.00089 -0.00089 2.70333 R8 4.31773 -0.00437 0.00000 -0.09880 -0.09865 4.21908 R9 5.06697 -0.00592 0.00000 -0.18336 -0.18237 4.88460 R10 4.81748 -0.00596 0.00000 -0.11930 -0.11891 4.69856 R11 2.03054 0.00049 0.00000 0.00209 0.00436 2.03490 R12 2.70589 -0.00012 0.00000 -0.00139 -0.00139 2.70450 R13 4.20345 -0.00373 0.00000 -0.00132 -0.00537 4.19809 R14 4.84713 -0.00506 0.00000 -0.01230 -0.01142 4.83571 R15 4.71198 -0.00499 0.00000 -0.02594 -0.02604 4.68593 R16 2.15392 -0.00021 0.00000 -0.00031 -0.00031 2.15361 R17 2.15415 -0.00064 0.00000 -0.00055 -0.00055 2.15360 R18 2.63168 -0.00030 0.00000 -0.00345 -0.00356 2.62813 R19 2.24544 -0.00191 0.00000 0.00043 0.00043 2.24587 R20 2.82618 0.00007 0.00000 0.00196 0.00187 2.82806 R21 2.62171 0.00039 0.00000 0.00398 0.00399 2.62570 R22 2.24677 -0.00239 0.00000 -0.00061 -0.00061 2.24616 R23 2.83914 -0.00105 0.00000 -0.00696 -0.00684 2.83230 R24 2.02366 -0.00039 0.00000 -0.00403 -0.00435 2.01931 R25 2.60980 0.00248 0.00000 -0.00151 -0.00199 2.60781 R26 2.01983 0.00107 0.00000 -0.00071 0.00052 2.02036 A1 2.04921 0.00068 0.00000 0.01496 0.01580 2.06500 A2 2.05706 -0.00012 0.00000 0.00920 0.00998 2.06703 A3 2.17017 -0.00063 0.00000 -0.02497 -0.02671 2.14346 A4 2.04850 0.00059 0.00000 0.01668 0.01688 2.06537 A5 2.17021 -0.00065 0.00000 -0.02862 -0.02951 2.14070 A6 2.05746 0.00000 0.00000 0.01132 0.01186 2.06933 A7 2.11505 -0.00056 0.00000 -0.00505 -0.00526 2.10979 A8 2.05772 0.00116 0.00000 0.01194 0.01281 2.07054 A9 1.76234 -0.00077 0.00000 -0.00020 -0.00145 1.76089 A10 1.66634 -0.00130 0.00000 0.00227 0.00220 1.66854 A11 1.99484 0.00034 0.00000 0.00375 0.00303 1.99787 A12 1.97212 0.00004 0.00000 0.00074 0.00054 1.97266 A13 1.80636 -0.00045 0.00000 -0.00735 -0.00678 1.79958 A14 1.51152 -0.00026 0.00000 -0.02305 -0.02285 1.48867 A15 2.10920 -0.00050 0.00000 0.00019 0.00081 2.11001 A16 2.04976 0.00158 0.00000 0.01795 0.01797 2.06774 A17 1.80724 -0.00087 0.00000 -0.03458 -0.03776 1.76948 A18 1.78507 -0.00142 0.00000 -0.08764 -0.09013 1.69494 A19 1.98608 0.00033 0.00000 0.01003 0.00867 1.99475 A20 1.95270 0.00020 0.00000 0.02211 0.01915 1.97186 A21 1.80127 -0.00082 0.00000 -0.00220 -0.00169 1.79958 A22 1.43986 -0.00093 0.00000 0.02788 0.03125 1.47111 A23 2.14094 0.00027 0.00000 0.00184 0.00196 2.14290 A24 1.86785 -0.00162 0.00000 -0.00326 -0.00358 1.86427 A25 2.27419 0.00134 0.00000 0.00123 0.00139 2.27558 A26 2.14464 0.00023 0.00000 -0.00097 -0.00102 2.14362 A27 1.86993 -0.00100 0.00000 -0.00194 -0.00192 1.86801 A28 2.26793 0.00077 0.00000 0.00298 0.00299 2.27092 A29 1.92890 0.00221 0.00000 0.00277 0.00271 1.93161 A30 1.63887 -0.00112 0.00000 0.01397 0.01425 1.65313 A31 1.88976 -0.00039 0.00000 0.01558 0.01388 1.90364 A32 1.30694 -0.00062 0.00000 0.00280 0.00276 1.30970 A33 2.14537 -0.00039 0.00000 -0.04446 -0.04393 2.10143 A34 1.71752 -0.00133 0.00000 0.01743 0.01650 1.73403 A35 2.06428 0.00028 0.00000 0.00525 0.00434 2.06862 A36 1.87994 0.00047 0.00000 0.00215 0.00241 1.88235 A37 2.15711 0.00079 0.00000 0.01106 0.01145 2.16857 A38 1.69656 -0.00124 0.00000 -0.02535 -0.02557 1.67099 A39 1.95299 -0.00016 0.00000 -0.02828 -0.03116 1.92183 A40 1.30704 -0.00131 0.00000 0.00203 0.00509 1.31213 A41 1.86290 -0.00146 0.00000 -0.09129 -0.09283 1.77007 A42 2.04381 -0.00012 0.00000 0.03424 0.03245 2.07625 A43 1.87330 -0.00003 0.00000 0.00159 0.00103 1.87433 A44 2.05275 0.00071 0.00000 0.01409 0.01259 2.06533 A45 2.14631 0.00108 0.00000 0.02325 0.02386 2.17017 A46 3.14388 0.00017 0.00000 0.00226 0.00226 3.14614 A47 3.14328 0.00071 0.00000 0.00416 0.00416 3.14744 A48 3.16742 -0.00016 0.00000 -0.00474 -0.00474 3.16268 A49 3.12097 0.00013 0.00000 0.00096 0.00096 3.12194 D1 0.00625 0.00007 0.00000 -0.00319 -0.00245 0.00380 D2 3.01784 -0.00052 0.00000 -0.00785 -0.00820 3.00964 D3 -3.00775 0.00068 0.00000 0.00351 0.00509 -3.00267 D4 0.00384 0.00009 0.00000 -0.00114 -0.00066 0.00317 D5 2.52072 0.00382 0.00000 0.07088 0.07129 2.59201 D6 -0.09448 0.00173 0.00000 0.04721 0.04736 -0.04712 D7 -2.04608 0.00229 0.00000 0.05119 0.05111 -1.99497 D8 -1.64868 0.00261 0.00000 0.07113 0.07115 -1.57753 D9 -0.74899 0.00326 0.00000 0.06452 0.06414 -0.68486 D10 2.91899 0.00117 0.00000 0.04086 0.04020 2.95920 D11 0.96739 0.00173 0.00000 0.04483 0.04395 1.01134 D12 1.36479 0.00205 0.00000 0.06478 0.06399 1.42878 D13 0.80659 -0.00364 0.00000 -0.10811 -0.10727 0.69932 D14 -2.90911 -0.00085 0.00000 -0.05142 -0.04904 -2.95815 D15 -0.93780 -0.00167 0.00000 -0.06850 -0.06799 -1.00579 D16 -1.37588 -0.00232 0.00000 -0.06080 -0.05790 -1.43378 D17 -2.46562 -0.00420 0.00000 -0.11244 -0.11270 -2.57831 D18 0.10186 -0.00140 0.00000 -0.05576 -0.05446 0.04740 D19 2.07317 -0.00222 0.00000 -0.07283 -0.07341 1.99976 D20 1.63510 -0.00288 0.00000 -0.06514 -0.06333 1.57177 D21 -2.83320 -0.00139 0.00000 0.01859 0.01972 -2.81348 D22 -0.91158 -0.00138 0.00000 0.02917 0.03072 -0.88087 D23 1.31266 -0.00217 0.00000 0.00838 0.00885 1.32151 D24 -3.04891 -0.00216 0.00000 0.01896 0.01984 -3.02907 D25 2.63912 0.00110 0.00000 0.12784 0.12816 2.76728 D26 0.68451 0.00178 0.00000 0.14680 0.14721 0.83172 D27 -1.49871 0.00213 0.00000 0.13187 0.13143 -1.36729 D28 2.82986 0.00281 0.00000 0.15082 0.15048 2.98034 D29 -3.06602 -0.00068 0.00000 -0.01638 -0.01740 -3.08342 D30 0.09532 -0.00038 0.00000 -0.00761 -0.00833 0.08699 D31 1.84664 -0.00054 0.00000 0.05063 0.04933 1.89597 D32 1.55998 -0.00154 0.00000 0.04756 0.04670 1.60668 D33 -2.63583 -0.00227 0.00000 -0.00165 -0.00202 -2.63785 D34 -0.08358 0.00020 0.00000 0.02846 0.02867 -0.05491 D35 -1.27316 -0.00018 0.00000 0.06029 0.05934 -1.21382 D36 -1.55982 -0.00118 0.00000 0.05723 0.05671 -1.50311 D37 0.52756 -0.00191 0.00000 0.00801 0.00800 0.53555 D38 3.07981 0.00056 0.00000 0.03813 0.03868 3.11849 D39 3.10697 0.00061 0.00000 -0.01616 -0.01505 3.09192 D40 -0.07078 0.00045 0.00000 -0.01449 -0.01361 -0.08439 D41 -2.00316 0.00024 0.00000 0.07287 0.07506 -1.92810 D42 -1.78527 0.00144 0.00000 0.12951 0.12967 -1.65559 D43 0.01575 -0.00044 0.00000 0.03227 0.03155 0.04729 D44 2.52509 0.00222 0.00000 0.09087 0.09123 2.61632 D45 1.09882 0.00005 0.00000 0.07458 0.07653 1.17535 D46 1.31672 0.00125 0.00000 0.13121 0.13114 1.44785 D47 3.11773 -0.00064 0.00000 0.03398 0.03301 -3.13244 D48 -0.65611 0.00203 0.00000 0.09258 0.09269 -0.56342 D49 0.12937 -0.00011 0.00000 -0.09979 -0.10060 0.02877 D50 -0.33351 -0.00039 0.00000 -0.07991 -0.07781 -0.41131 D51 -1.71177 0.00141 0.00000 -0.05881 -0.05856 -1.77033 D52 2.10393 -0.00123 0.00000 -0.11656 -0.11693 1.98699 D53 0.54267 -0.00033 0.00000 -0.08549 -0.08606 0.45661 D54 0.07979 -0.00060 0.00000 -0.06561 -0.06327 0.01652 D55 -1.29847 0.00119 0.00000 -0.04451 -0.04402 -1.34249 D56 2.51723 -0.00145 0.00000 -0.10226 -0.10240 2.41483 D57 1.88184 -0.00133 0.00000 -0.07726 -0.07811 1.80373 D58 1.41897 -0.00161 0.00000 -0.05739 -0.05532 1.36365 D59 0.04070 0.00019 0.00000 -0.03629 -0.03607 0.00463 D60 -2.42679 -0.00245 0.00000 -0.09403 -0.09445 -2.52123 D61 -1.88790 0.00108 0.00000 -0.04784 -0.04848 -1.93637 D62 -2.35077 0.00080 0.00000 -0.02797 -0.02568 -2.37646 D63 2.55415 0.00260 0.00000 -0.00687 -0.00644 2.54771 D64 0.08666 -0.00004 0.00000 -0.06461 -0.06481 0.02185 Item Value Threshold Converged? Maximum Force 0.005963 0.000450 NO RMS Force 0.001741 0.000300 NO Maximum Displacement 0.480057 0.001800 NO RMS Displacement 0.086424 0.001200 NO Predicted change in Energy=-7.003764D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.700417 -1.162951 0.424148 2 1 0 1.212020 -1.790520 1.127431 3 6 0 -0.680027 -1.159111 0.433230 4 1 0 -1.186151 -1.781046 1.145455 5 6 0 1.446360 -0.285062 -0.338026 6 1 0 1.138803 -0.019744 -1.333979 7 6 0 -1.427715 -0.278096 -0.323102 8 1 0 -1.136572 -0.028027 -1.329206 9 6 0 -2.835495 -0.194187 -0.079511 10 7 0 -3.952045 -0.124922 0.137985 11 6 0 2.857309 -0.210876 -0.114050 12 7 0 3.977507 -0.151950 0.087076 13 6 0 1.188567 2.460884 -0.746939 14 6 0 -1.097661 2.463411 -0.795223 15 8 0 0.059769 2.838600 -1.466184 16 8 0 -2.186656 2.724318 -1.193756 17 8 0 2.292913 2.727343 -1.096034 18 6 0 0.707524 1.675716 0.432786 19 1 0 1.293468 1.686711 1.326315 20 6 0 -0.672256 1.678655 0.408752 21 1 0 -1.290582 1.711489 1.280318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072469 0.000000 3 C 1.380479 2.111974 0.000000 4 H 2.112218 2.398258 1.072487 0.000000 5 C 1.381314 2.113973 2.424937 3.371765 0.000000 6 H 2.142455 3.033075 2.780167 3.828210 1.075596 7 C 2.422869 3.370412 1.381038 2.115154 2.874122 8 H 2.781515 3.828490 2.143354 3.033065 2.778496 9 C 3.700655 4.515238 2.416615 2.595959 4.290614 10 N 4.775437 5.515505 3.444245 3.377561 5.421717 11 C 2.418324 2.596830 3.702892 4.516786 1.430541 12 N 3.446021 3.378634 4.777742 5.517018 2.570046 13 C 3.839520 4.646315 4.241321 5.216744 2.788169 14 C 4.227345 5.208373 3.847880 4.667920 3.772953 15 O 4.471710 5.429851 4.487401 5.451065 3.598978 16 O 5.105258 6.109228 4.471916 5.174092 4.794523 17 O 4.470054 5.150069 5.126553 6.119946 3.219598 18 C 2.838689 3.570972 3.156191 4.005385 2.232640 19 H 3.047325 3.483867 3.576449 4.266915 2.584821 20 C 3.155818 4.012751 2.837882 3.574403 2.983688 21 H 3.599931 4.307024 3.054616 3.496698 3.754478 6 7 8 9 10 6 H 0.000000 7 C 2.770494 0.000000 8 H 2.275395 1.076821 0.000000 9 C 4.171231 1.431161 2.115582 0.000000 10 N 5.300423 2.570663 3.176308 1.139643 0.000000 11 C 2.116133 4.290647 4.178651 5.692934 6.814559 12 N 3.177281 5.422231 5.308014 6.815169 7.929762 13 C 2.549629 3.811375 3.455428 4.867026 5.821974 14 C 3.384980 2.801373 2.548316 3.255017 3.964575 15 O 3.058092 3.637725 3.109268 4.416245 5.239320 16 O 4.313725 3.216911 2.948970 3.190644 3.606703 17 O 2.989160 4.844911 4.405428 5.989093 6.975509 18 C 2.486372 2.991320 3.067254 4.038809 5.004078 19 H 3.164344 3.739770 3.987131 4.749996 5.675346 20 C 3.033415 2.221532 2.479688 2.902679 3.752763 21 H 3.966564 2.558947 3.139944 2.804905 3.429390 11 12 13 14 15 11 C 0.000000 12 N 1.139635 0.000000 13 C 3.213028 3.911607 0.000000 14 C 4.822613 5.777188 2.286740 0.000000 15 O 4.353597 5.167657 1.390744 1.389461 0.000000 16 O 5.934872 6.921730 3.414846 1.188617 2.265767 17 O 3.148962 3.539482 1.188464 3.414109 2.266346 18 C 2.912016 3.762003 1.496543 2.321026 2.319046 19 H 2.849752 3.481444 2.215565 3.289632 3.262960 20 C 4.037509 5.007483 2.325976 1.498788 2.323084 21 H 4.779618 5.713930 3.289004 2.215959 3.261457 16 17 18 19 20 16 O 0.000000 17 O 4.480636 0.000000 18 C 3.481592 2.440628 0.000000 19 H 4.420254 2.819500 1.068571 0.000000 20 C 2.440256 3.486596 1.379992 2.169344 0.000000 21 H 2.819542 4.418195 2.170719 2.584578 1.069127 21 21 H 0.000000 Stoichiometry C10H6N2O3 Framework group C1[X(C10H6N2O3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.654111 -2.194664 -0.016211 2 1 0 1.157303 -3.026337 0.436899 3 6 0 -0.726276 -2.181016 -0.008074 4 1 0 -1.240757 -3.000737 0.454090 5 6 0 1.410795 -1.119325 -0.439419 6 1 0 1.109829 -0.532887 -1.289369 7 6 0 -1.463154 -1.090544 -0.426576 8 1 0 -1.165534 -0.520743 -1.290459 9 6 0 -2.871212 -1.079731 -0.170691 10 7 0 -3.988065 -1.076735 0.056062 11 6 0 2.821340 -1.137796 -0.201788 12 7 0 3.941116 -1.160240 0.008842 13 6 0 1.178152 1.607309 0.094646 14 6 0 -1.107742 1.647510 0.047172 15 8 0 0.055737 2.214759 -0.457948 16 8 0 -2.192739 2.037118 -0.242307 17 8 0 2.286228 1.964822 -0.143679 18 6 0 0.685334 0.476988 0.942671 19 1 0 1.267470 0.182559 1.789000 20 6 0 -0.694253 0.500871 0.919304 21 1 0 -1.316052 0.245778 1.750765 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9282518 0.5325737 0.3580757 Standard basis: 3-21G (6D, 7F) There are 147 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 147 basis functions, 243 primitive gaussians, 147 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 912.0435135218 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 147 RedAO= T NBF= 147 NBsUse= 147 1.00D-06 NBFU= 147 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=60876700. SCF Done: E(RHF) = -711.537036945 A.U. after 17 cycles Convg = 0.5278D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002992807 -0.005423857 -0.001199189 2 1 -0.000258525 0.003320275 0.003087382 3 6 0.003966859 -0.005122554 -0.001462223 4 1 0.000316654 0.003354479 0.002989335 5 6 0.001807093 0.006522680 0.001819395 6 1 -0.002335574 0.003997056 0.003995313 7 6 -0.002495023 0.006646746 0.000060857 8 1 0.002340533 0.003770345 0.004827013 9 6 0.000401980 0.000326515 -0.001960715 10 7 0.000200717 -0.000236194 -0.000004870 11 6 -0.000306824 -0.000231879 -0.001924402 12 7 -0.000246367 -0.000239696 0.000012132 13 6 0.003758081 -0.000810001 -0.001509783 14 6 -0.005098430 -0.002093519 -0.001722562 15 8 0.000108102 -0.002532766 -0.000326134 16 8 0.002161694 0.000947964 0.001071589 17 8 -0.002279859 0.000695398 0.001163116 18 6 0.003662063 -0.000534060 -0.001438158 19 1 0.001930995 -0.007192812 -0.002670016 20 6 -0.003361159 0.001852459 -0.002186983 21 1 -0.001280204 -0.007016579 -0.002621098 ------------------------------------------------------------------- Cartesian Forces: Max 0.007192812 RMS 0.002925629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004098102 RMS 0.001234581 Search for a saddle point. Step number 11 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05460 -0.00016 0.00408 0.00503 0.00705 Eigenvalues --- 0.00872 0.00941 0.01452 0.01574 0.01709 Eigenvalues --- 0.02019 0.02281 0.02662 0.02765 0.03526 Eigenvalues --- 0.03686 0.04008 0.04403 0.04409 0.07121 Eigenvalues --- 0.07325 0.07388 0.08396 0.09183 0.09351 Eigenvalues --- 0.10161 0.10794 0.11379 0.11609 0.14630 Eigenvalues --- 0.14934 0.15516 0.15590 0.16107 0.17712 Eigenvalues --- 0.19519 0.21316 0.22256 0.23214 0.24659 Eigenvalues --- 0.26453 0.28194 0.30085 0.30186 0.32130 Eigenvalues --- 0.33351 0.35398 0.40143 0.40358 0.41110 Eigenvalues --- 0.47571 0.49361 0.50814 0.64352 0.67143 Eigenvalues --- 1.44105 1.44197 Eigenvectors required to have negative eigenvalues: R13 R8 R14 R9 D17 1 -0.46327 -0.43733 -0.27405 -0.25860 0.20319 D5 D13 R15 D9 A20 1 -0.19968 0.17104 -0.17011 -0.16791 0.16100 RFO step: Lambda0=2.032793785D-04 Lambda=-6.74365003D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.786 Iteration 1 RMS(Cart)= 0.09479724 RMS(Int)= 0.00338521 Iteration 2 RMS(Cart)= 0.00494519 RMS(Int)= 0.00104594 Iteration 3 RMS(Cart)= 0.00000564 RMS(Int)= 0.00104592 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00104592 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02667 -0.00004 0.00000 -0.00140 -0.00140 2.02528 R2 2.60873 -0.00165 0.00000 0.00135 0.00205 2.61078 R3 2.61031 0.00286 0.00000 -0.00267 -0.00199 2.60831 R4 2.02671 -0.00011 0.00000 -0.00108 -0.00108 2.02563 R5 2.60978 0.00378 0.00000 -0.00260 -0.00256 2.60722 R6 2.03258 -0.00048 0.00000 -0.00245 -0.00054 2.03204 R7 2.70333 -0.00087 0.00000 -0.00021 -0.00021 2.70312 R8 4.21908 -0.00261 0.00000 -0.02583 -0.02944 4.18964 R9 4.88460 -0.00410 0.00000 -0.05969 -0.05870 4.82590 R10 4.69856 -0.00368 0.00000 -0.06658 -0.06639 4.63217 R11 2.03490 -0.00143 0.00000 -0.00565 -0.00622 2.02868 R12 2.70450 -0.00092 0.00000 0.00107 0.00107 2.70557 R13 4.19809 -0.00287 0.00000 -0.06544 -0.06575 4.13234 R14 4.83571 -0.00383 0.00000 -0.17149 -0.17079 4.66491 R15 4.68593 -0.00384 0.00000 -0.11458 -0.11441 4.57152 R16 2.15361 -0.00021 0.00000 -0.00022 -0.00022 2.15340 R17 2.15360 -0.00025 0.00000 -0.00045 -0.00045 2.15315 R18 2.62813 0.00051 0.00000 0.00414 0.00430 2.63243 R19 2.24587 -0.00230 0.00000 -0.00216 -0.00216 2.24372 R20 2.82806 0.00001 0.00000 -0.00439 -0.00462 2.82344 R21 2.62570 0.00044 0.00000 0.00361 0.00398 2.62968 R22 2.24616 -0.00213 0.00000 -0.00171 -0.00171 2.24445 R23 2.83230 -0.00017 0.00000 -0.00163 -0.00159 2.83071 R24 2.01931 0.00037 0.00000 -0.00431 -0.00346 2.01584 R25 2.60781 0.00356 0.00000 0.00260 0.00166 2.60947 R26 2.02036 -0.00022 0.00000 -0.00398 -0.00390 2.01646 A1 2.06500 0.00048 0.00000 0.01252 0.01265 2.07765 A2 2.06703 0.00001 0.00000 0.00725 0.00759 2.07462 A3 2.14346 -0.00058 0.00000 -0.02271 -0.02362 2.11984 A4 2.06537 0.00010 0.00000 0.01128 0.01178 2.07715 A5 2.14070 0.00024 0.00000 -0.02288 -0.02441 2.11630 A6 2.06933 -0.00042 0.00000 0.00843 0.00900 2.07833 A7 2.10979 -0.00047 0.00000 -0.00573 -0.00524 2.10455 A8 2.07054 0.00060 0.00000 0.01577 0.01641 2.08695 A9 1.76089 -0.00043 0.00000 -0.02931 -0.03228 1.72861 A10 1.66854 -0.00070 0.00000 -0.08028 -0.08220 1.58634 A11 1.99787 0.00017 0.00000 0.00715 0.00579 2.00366 A12 1.97266 0.00005 0.00000 0.00557 0.00233 1.97499 A13 1.79958 0.00037 0.00000 0.01636 0.01667 1.81625 A14 1.48867 0.00028 0.00000 0.05115 0.05376 1.54243 A15 2.11001 -0.00061 0.00000 -0.00427 -0.00459 2.10542 A16 2.06774 0.00098 0.00000 0.01510 0.01590 2.08364 A17 1.76948 -0.00066 0.00000 -0.00446 -0.00590 1.76358 A18 1.69494 -0.00096 0.00000 0.00566 0.00563 1.70057 A19 1.99475 0.00009 0.00000 0.00195 0.00121 1.99596 A20 1.97186 0.00025 0.00000 -0.01616 -0.01655 1.95531 A21 1.79958 -0.00003 0.00000 0.00579 0.00634 1.80592 A22 1.47111 0.00011 0.00000 -0.01265 -0.01231 1.45881 A23 2.14290 -0.00004 0.00000 0.00054 0.00103 2.14393 A24 1.86427 -0.00054 0.00000 -0.00361 -0.00469 1.85958 A25 2.27558 0.00057 0.00000 0.00346 0.00397 2.27955 A26 2.14362 0.00000 0.00000 -0.00054 -0.00030 2.14332 A27 1.86801 -0.00115 0.00000 -0.00224 -0.00287 1.86514 A28 2.27092 0.00115 0.00000 0.00237 0.00268 2.27360 A29 1.93161 0.00174 0.00000 -0.00007 -0.00057 1.93105 A30 1.65313 -0.00018 0.00000 -0.00150 -0.00109 1.65204 A31 1.90364 0.00010 0.00000 -0.03648 -0.03933 1.86431 A32 1.30970 -0.00017 0.00000 0.03369 0.03659 1.34629 A33 2.10143 -0.00064 0.00000 0.01247 0.00995 2.11139 A34 1.73403 -0.00059 0.00000 -0.09376 -0.09520 1.63883 A35 2.06862 0.00062 0.00000 0.00885 0.00738 2.07600 A36 1.88235 -0.00062 0.00000 0.00115 0.00026 1.88261 A37 2.16857 0.00075 0.00000 0.02490 0.02550 2.19407 A38 1.67099 -0.00084 0.00000 0.00734 0.00784 1.67884 A39 1.92183 -0.00023 0.00000 0.01592 0.01418 1.93601 A40 1.31213 -0.00047 0.00000 -0.00882 -0.00870 1.30343 A41 1.77007 -0.00072 0.00000 0.02468 0.02383 1.79391 A42 2.07625 -0.00027 0.00000 -0.05649 -0.05591 2.02034 A43 1.87433 0.00057 0.00000 0.00068 0.00025 1.87458 A44 2.06533 0.00031 0.00000 0.01643 0.01565 2.08098 A45 2.17017 0.00016 0.00000 0.01154 0.01172 2.18189 A46 3.14614 0.00048 0.00000 0.00312 0.00312 3.14926 A47 3.14744 0.00050 0.00000 0.00804 0.00804 3.15548 A48 3.16268 -0.00008 0.00000 -0.00158 -0.00158 3.16111 A49 3.12194 0.00002 0.00000 0.00663 0.00663 3.12856 D1 0.00380 0.00004 0.00000 0.01107 0.01082 0.01462 D2 3.00964 -0.00075 0.00000 -0.01573 -0.01662 2.99302 D3 -3.00267 0.00081 0.00000 0.03615 0.03685 -2.96581 D4 0.00317 0.00002 0.00000 0.00935 0.00941 0.01258 D5 2.59201 0.00249 0.00000 0.12722 0.12736 2.71937 D6 -0.04712 0.00178 0.00000 0.08675 0.08594 0.03882 D7 -1.99497 0.00136 0.00000 0.07964 0.08053 -1.91445 D8 -1.57753 0.00180 0.00000 0.07069 0.06935 -1.50818 D9 -0.68486 0.00175 0.00000 0.10250 0.10175 -0.58310 D10 2.95920 0.00104 0.00000 0.06202 0.06034 3.01953 D11 1.01134 0.00062 0.00000 0.05491 0.05492 1.06626 D12 1.42878 0.00106 0.00000 0.04596 0.04375 1.47253 D13 0.69932 -0.00174 0.00000 -0.06623 -0.06580 0.63352 D14 -2.95815 -0.00070 0.00000 -0.03790 -0.03728 -2.99543 D15 -1.00579 -0.00074 0.00000 -0.02726 -0.02653 -1.03232 D16 -1.43378 -0.00099 0.00000 -0.04779 -0.04674 -1.48052 D17 -2.57831 -0.00249 0.00000 -0.09288 -0.09306 -2.67137 D18 0.04740 -0.00145 0.00000 -0.06454 -0.06454 -0.01714 D19 1.99976 -0.00149 0.00000 -0.05390 -0.05379 1.94597 D20 1.57177 -0.00174 0.00000 -0.07444 -0.07399 1.49777 D21 -2.81348 -0.00004 0.00000 -0.12532 -0.12458 -2.93806 D22 -0.88087 -0.00076 0.00000 -0.13267 -0.13292 -1.01378 D23 1.32151 -0.00066 0.00000 -0.13701 -0.13561 1.18590 D24 -3.02907 -0.00138 0.00000 -0.14436 -0.14394 3.11017 D25 2.76728 0.00063 0.00000 -0.04027 -0.04167 2.72561 D26 0.83172 0.00043 0.00000 -0.04812 -0.04905 0.78268 D27 -1.36729 0.00143 0.00000 -0.02323 -0.02411 -1.39140 D28 2.98034 0.00123 0.00000 -0.03108 -0.03149 2.94885 D29 -3.08342 0.00007 0.00000 0.07262 0.07177 -3.01165 D30 0.08699 0.00025 0.00000 0.05945 0.05868 0.14567 D31 1.89597 -0.00035 0.00000 -0.12172 -0.12412 1.77185 D32 1.60668 -0.00079 0.00000 -0.17348 -0.17277 1.43390 D33 -2.63785 -0.00161 0.00000 -0.14354 -0.14346 -2.78130 D34 -0.05491 -0.00025 0.00000 -0.08227 -0.08164 -0.13655 D35 -1.21382 -0.00013 0.00000 -0.13618 -0.13852 -1.35234 D36 -1.50311 -0.00057 0.00000 -0.18794 -0.18717 -1.69028 D37 0.53555 -0.00140 0.00000 -0.15799 -0.15786 0.37770 D38 3.11849 -0.00004 0.00000 -0.09672 -0.09604 3.02245 D39 3.09192 -0.00010 0.00000 -0.00533 -0.00436 3.08756 D40 -0.08439 -0.00005 0.00000 -0.01663 -0.01599 -0.10038 D41 -1.92810 0.00023 0.00000 -0.05681 -0.05525 -1.98335 D42 -1.65559 0.00083 0.00000 -0.06053 -0.05995 -1.71554 D43 0.04729 -0.00020 0.00000 -0.03670 -0.03686 0.01043 D44 2.61632 0.00138 0.00000 0.00848 0.00902 2.62533 D45 1.17535 0.00024 0.00000 -0.06931 -0.06816 1.10718 D46 1.44785 0.00084 0.00000 -0.07303 -0.07286 1.37500 D47 -3.13244 -0.00019 0.00000 -0.04920 -0.04977 3.10097 D48 -0.56342 0.00139 0.00000 -0.00402 -0.00389 -0.56731 D49 0.02877 -0.00010 0.00000 0.10236 0.10283 0.13161 D50 -0.41131 0.00008 0.00000 0.08482 0.08526 -0.32606 D51 -1.77033 0.00070 0.00000 0.08722 0.08790 -1.68243 D52 1.98699 -0.00108 0.00000 0.03694 0.03738 2.02437 D53 0.45661 -0.00011 0.00000 0.07834 0.07670 0.53331 D54 0.01652 0.00006 0.00000 0.06080 0.05913 0.07565 D55 -1.34249 0.00068 0.00000 0.06319 0.06177 -1.28072 D56 2.41483 -0.00109 0.00000 0.01292 0.01125 2.42608 D57 1.80373 -0.00053 0.00000 0.08654 0.08626 1.88999 D58 1.36365 -0.00035 0.00000 0.06900 0.06868 1.43233 D59 0.00463 0.00027 0.00000 0.07139 0.07133 0.07596 D60 -2.52123 -0.00150 0.00000 0.02111 0.02081 -2.50043 D61 -1.93637 0.00084 0.00000 0.14510 0.14529 -1.79108 D62 -2.37646 0.00102 0.00000 0.12756 0.12771 -2.24874 D63 2.54771 0.00164 0.00000 0.12996 0.13036 2.67807 D64 0.02185 -0.00014 0.00000 0.07968 0.07983 0.10168 Item Value Threshold Converged? Maximum Force 0.004098 0.000450 NO RMS Force 0.001235 0.000300 NO Maximum Displacement 0.512167 0.001800 NO RMS Displacement 0.095932 0.001200 NO Predicted change in Energy=-3.959982D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.700249 -1.136076 0.454608 2 1 0 1.245952 -1.710945 1.175954 3 6 0 -0.680569 -1.139755 0.499857 4 1 0 -1.174175 -1.706783 1.263949 5 6 0 1.391674 -0.270465 -0.368656 6 1 0 0.985811 0.020296 -1.321036 7 6 0 -1.424910 -0.286617 -0.288585 8 1 0 -1.105363 -0.043321 -1.284156 9 6 0 -2.838779 -0.194133 -0.083001 10 7 0 -3.960508 -0.120630 0.103666 11 6 0 2.817052 -0.194698 -0.275486 12 7 0 3.951775 -0.147274 -0.183951 13 6 0 1.236561 2.484795 -0.632846 14 6 0 -1.040230 2.406393 -0.864608 15 8 0 0.156935 2.800110 -1.454731 16 8 0 -2.100412 2.619883 -1.355624 17 8 0 2.346341 2.837982 -0.863892 18 6 0 0.693070 1.653451 0.483316 19 1 0 1.251277 1.576757 1.389105 20 6 0 -0.684162 1.658067 0.383218 21 1 0 -1.358094 1.673601 1.210382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071730 0.000000 3 C 1.381564 2.120105 0.000000 4 H 2.119953 2.421729 1.071916 0.000000 5 C 1.380259 2.117082 2.409185 3.363330 0.000000 6 H 2.138143 3.049562 2.727305 3.785563 1.075311 7 C 2.406286 3.362601 1.379684 2.118986 2.817768 8 H 2.734528 3.789695 2.136660 3.043793 2.669256 9 C 3.701486 4.535494 2.427301 2.621696 4.240773 10 N 4.782985 5.548525 3.457395 3.409662 5.375072 11 C 2.429009 2.621839 3.705083 4.537196 1.430427 12 N 3.458021 3.408209 4.786567 5.550121 2.569710 13 C 3.818494 4.569035 4.253912 5.194113 2.772241 14 C 4.161572 5.132542 3.816580 4.633240 3.650438 15 O 4.408438 5.334424 4.477093 5.429103 3.483184 16 O 5.022736 6.030183 4.426471 5.141996 4.639277 17 O 4.499022 5.105346 5.181157 6.129978 3.289239 18 C 2.789684 3.479164 3.112741 3.922648 2.217061 19 H 2.921709 3.294609 3.449961 4.084130 2.553756 20 C 3.119122 3.962828 2.800254 3.512551 2.931492 21 H 3.564022 4.270525 2.979741 3.385807 3.719406 6 7 8 9 10 6 H 0.000000 7 C 2.640402 0.000000 8 H 2.092466 1.073529 0.000000 9 C 4.025692 1.431727 2.114296 0.000000 10 N 5.149341 2.571123 3.175513 1.139528 0.000000 11 C 2.119632 4.242977 4.052859 5.659105 6.788561 12 N 3.180878 5.379507 5.176475 6.791465 7.917554 13 C 2.571038 3.857806 3.507162 4.907889 5.860053 14 C 3.163325 2.780662 2.486234 3.257057 3.981385 15 O 2.903838 3.659237 3.115701 4.452127 5.283244 16 O 4.035322 3.169009 2.843921 3.175443 3.619378 17 O 3.162179 4.931169 4.515837 6.057142 7.033200 18 C 2.451240 2.974144 3.039301 4.025945 4.994726 19 H 3.136544 3.667258 3.914681 4.693794 5.629936 20 C 2.894060 2.186738 2.419146 2.879301 3.738497 21 H 3.825622 2.468566 3.038817 2.711770 3.349126 11 12 13 14 15 11 C 0.000000 12 N 1.139396 0.000000 13 C 3.131349 3.808108 0.000000 14 C 4.689495 5.648418 2.289899 0.000000 15 O 4.175610 4.970188 1.393022 1.391568 0.000000 16 O 5.768017 6.757140 3.417023 1.187712 2.266698 17 O 3.124890 3.457093 1.187323 3.413962 2.268044 18 C 2.915945 3.782461 1.494099 2.321239 2.314799 19 H 2.891465 3.569241 2.216537 3.319416 3.283532 20 C 4.015610 5.007279 2.324874 1.497947 2.321586 21 H 4.809385 5.783983 3.284472 2.223422 3.266062 16 17 18 19 20 16 O 0.000000 17 O 4.479172 0.000000 18 C 3.481269 2.439547 0.000000 19 H 4.455947 2.804612 1.066738 0.000000 20 C 2.440169 3.483020 1.380872 2.182737 0.000000 21 H 2.833879 4.402412 2.176305 2.617276 1.067064 21 21 H 0.000000 Stoichiometry C10H6N2O3 Framework group C1[X(C10H6N2O3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.524584 -2.211966 0.052078 2 1 0 1.019963 -3.023481 0.546697 3 6 0 -0.854744 -2.144113 0.091688 4 1 0 -1.397120 -2.897384 0.627800 5 6 0 1.283134 -1.170085 -0.442092 6 1 0 0.915730 -0.559936 -1.247714 7 6 0 -1.530651 -1.035851 -0.375677 8 1 0 -1.175893 -0.501611 -1.236606 9 6 0 -2.940825 -0.927517 -0.153155 10 7 0 -4.060128 -0.849131 0.045699 11 6 0 2.708144 -1.217856 -0.327261 12 7 0 3.841444 -1.273710 -0.223650 13 6 0 1.295114 1.524706 0.208506 14 6 0 -0.976798 1.668263 -0.039371 15 8 0 0.253861 2.157461 -0.466716 16 8 0 -2.011779 2.095858 -0.435144 17 8 0 2.428395 1.864021 0.107147 18 6 0 0.679857 0.410409 0.990896 19 1 0 1.212832 0.007882 1.822665 20 6 0 -0.692252 0.533261 0.895857 21 1 0 -1.381920 0.320180 1.681720 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9457500 0.5342693 0.3635553 Standard basis: 3-21G (6D, 7F) There are 147 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 147 basis functions, 243 primitive gaussians, 147 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 915.9441004955 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 147 RedAO= T NBF= 147 NBsUse= 147 1.00D-06 NBFU= 147 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=60876700. SCF Done: E(RHF) = -711.540149255 A.U. after 16 cycles Convg = 0.8391D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002332370 -0.003958889 -0.000584909 2 1 0.000062008 0.001215267 0.001160799 3 6 0.003556785 -0.003497833 -0.000499528 4 1 0.000124878 0.001370232 0.001126920 5 6 0.002571366 0.006663569 0.002030707 6 1 0.000914596 0.001423245 0.002713386 7 6 -0.003361539 0.005679086 0.000256693 8 1 -0.000178572 0.000420394 0.001788285 9 6 0.001891718 -0.000201119 -0.000924672 10 7 0.000165668 -0.000105813 -0.000024771 11 6 -0.002158646 -0.001534445 -0.000903292 12 7 0.000192984 0.000163543 0.000063399 13 6 0.001837785 -0.000600877 -0.000843118 14 6 -0.000618781 0.000212519 -0.000901804 15 8 -0.000858822 -0.001953045 0.000319885 16 8 0.000317265 0.001012264 0.000589216 17 8 -0.001061068 0.000135273 0.000291794 18 6 0.003093471 -0.001296540 -0.003146278 19 1 0.000132479 -0.002855997 -0.001265566 20 6 -0.003541759 0.001125824 -0.000044109 21 1 -0.000749444 -0.003416657 -0.001203037 ------------------------------------------------------------------- Cartesian Forces: Max 0.006663569 RMS 0.001987457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003478708 RMS 0.000766653 Search for a saddle point. Step number 12 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05397 0.00030 0.00432 0.00512 0.00717 Eigenvalues --- 0.00938 0.01023 0.01388 0.01570 0.01765 Eigenvalues --- 0.02016 0.02308 0.02681 0.02768 0.03517 Eigenvalues --- 0.03686 0.03982 0.04369 0.04412 0.07062 Eigenvalues --- 0.07122 0.07286 0.08204 0.09114 0.09327 Eigenvalues --- 0.10010 0.10705 0.11371 0.11589 0.14530 Eigenvalues --- 0.14828 0.15482 0.15558 0.16028 0.17515 Eigenvalues --- 0.19494 0.21299 0.22232 0.23153 0.24639 Eigenvalues --- 0.26461 0.28137 0.29979 0.30116 0.32085 Eigenvalues --- 0.33163 0.35195 0.40112 0.40351 0.41042 Eigenvalues --- 0.47465 0.49273 0.50426 0.64356 0.67138 Eigenvalues --- 1.44106 1.44197 Eigenvectors required to have negative eigenvalues: R13 R8 R14 R9 D17 1 -0.46763 -0.43899 -0.28418 -0.26094 0.19957 D5 R15 D13 A20 D9 1 -0.19315 -0.17794 0.16752 0.16208 -0.16116 RFO step: Lambda0=1.608223503D-04 Lambda=-2.24290876D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05692962 RMS(Int)= 0.00168635 Iteration 2 RMS(Cart)= 0.00237129 RMS(Int)= 0.00037830 Iteration 3 RMS(Cart)= 0.00000297 RMS(Int)= 0.00037830 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037830 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02528 0.00016 0.00000 -0.00011 -0.00011 2.02516 R2 2.61078 -0.00104 0.00000 0.00397 0.00445 2.61523 R3 2.60831 0.00230 0.00000 -0.00314 -0.00276 2.60555 R4 2.02563 0.00002 0.00000 -0.00008 -0.00008 2.02554 R5 2.60722 0.00348 0.00000 -0.00137 -0.00124 2.60598 R6 2.03204 -0.00103 0.00000 -0.00766 -0.00750 2.02454 R7 2.70312 -0.00209 0.00000 -0.00590 -0.00590 2.69721 R8 4.18964 -0.00149 0.00000 -0.03267 -0.03341 4.15623 R9 4.82590 -0.00218 0.00000 -0.14057 -0.14061 4.68529 R10 4.63217 -0.00229 0.00000 -0.10607 -0.10581 4.52637 R11 2.02868 -0.00106 0.00000 -0.00579 -0.00560 2.02307 R12 2.70557 -0.00219 0.00000 -0.01013 -0.01013 2.69545 R13 4.13234 -0.00132 0.00000 0.02621 0.02536 4.15770 R14 4.66491 -0.00160 0.00000 -0.02327 -0.02278 4.64214 R15 4.57152 -0.00118 0.00000 -0.01985 -0.01976 4.55176 R16 2.15340 -0.00017 0.00000 -0.00016 -0.00016 2.15324 R17 2.15315 0.00020 0.00000 0.00011 0.00011 2.15325 R18 2.63243 0.00055 0.00000 0.00225 0.00242 2.63485 R19 2.24372 -0.00101 0.00000 -0.00103 -0.00103 2.24269 R20 2.82344 -0.00029 0.00000 -0.00243 -0.00226 2.82118 R21 2.62968 -0.00037 0.00000 0.00120 0.00112 2.63081 R22 2.24445 -0.00035 0.00000 -0.00014 -0.00014 2.24432 R23 2.83071 0.00004 0.00000 -0.00652 -0.00673 2.82398 R24 2.01584 0.00032 0.00000 -0.00601 -0.00569 2.01015 R25 2.60947 0.00325 0.00000 0.00014 -0.00039 2.60908 R26 2.01646 0.00005 0.00000 -0.00651 -0.00644 2.01002 A1 2.07765 0.00011 0.00000 -0.00818 -0.00852 2.06913 A2 2.07462 -0.00020 0.00000 -0.00478 -0.00510 2.06952 A3 2.11984 -0.00001 0.00000 0.00559 0.00502 2.12486 A4 2.07715 -0.00030 0.00000 -0.00971 -0.00982 2.06733 A5 2.11630 0.00072 0.00000 0.01277 0.01206 2.12836 A6 2.07833 -0.00049 0.00000 -0.00959 -0.00968 2.06865 A7 2.10455 0.00038 0.00000 0.00184 0.00198 2.10654 A8 2.08695 -0.00023 0.00000 0.00317 0.00317 2.09012 A9 1.72861 0.00001 0.00000 0.01929 0.01828 1.74689 A10 1.58634 -0.00011 0.00000 0.03707 0.03686 1.62321 A11 2.00366 -0.00041 0.00000 -0.00393 -0.00400 1.99966 A12 1.97499 -0.00001 0.00000 -0.03133 -0.03188 1.94311 A13 1.81625 0.00089 0.00000 0.01573 0.01570 1.83195 A14 1.54243 0.00068 0.00000 -0.00915 -0.00884 1.53359 A15 2.10542 -0.00015 0.00000 -0.00358 -0.00385 2.10157 A16 2.08364 0.00049 0.00000 0.00747 0.00790 2.09154 A17 1.76358 -0.00026 0.00000 -0.00631 -0.00691 1.75668 A18 1.70057 -0.00007 0.00000 -0.02749 -0.02751 1.67306 A19 1.99596 -0.00047 0.00000 0.00474 0.00442 2.00038 A20 1.95531 0.00034 0.00000 -0.00884 -0.00956 1.94575 A21 1.80592 0.00023 0.00000 0.00888 0.00882 1.81474 A22 1.45881 0.00010 0.00000 0.02379 0.02416 1.48296 A23 2.14393 0.00014 0.00000 0.00001 0.00024 2.14416 A24 1.85958 -0.00064 0.00000 -0.00187 -0.00233 1.85725 A25 2.27955 0.00050 0.00000 0.00185 0.00208 2.28163 A26 2.14332 0.00005 0.00000 -0.00004 0.00042 2.14373 A27 1.86514 -0.00055 0.00000 -0.00213 -0.00317 1.86196 A28 2.27360 0.00050 0.00000 0.00289 0.00336 2.27696 A29 1.93105 0.00146 0.00000 -0.00317 -0.00399 1.92705 A30 1.65204 -0.00017 0.00000 -0.00001 0.00036 1.65240 A31 1.86431 0.00059 0.00000 0.03692 0.03575 1.90006 A32 1.34629 -0.00043 0.00000 -0.02745 -0.02690 1.31939 A33 2.11139 -0.00060 0.00000 -0.05938 -0.05934 2.05204 A34 1.63883 0.00080 0.00000 0.05610 0.05579 1.69462 A35 2.07600 0.00063 0.00000 0.01516 0.01502 2.09102 A36 1.88261 -0.00017 0.00000 -0.00052 -0.00084 1.88177 A37 2.19407 -0.00032 0.00000 0.00233 0.00231 2.19638 A38 1.67884 0.00006 0.00000 -0.00516 -0.00492 1.67392 A39 1.93601 -0.00026 0.00000 -0.01926 -0.02002 1.91599 A40 1.30343 0.00003 0.00000 0.00895 0.00955 1.31298 A41 1.79391 -0.00007 0.00000 -0.04179 -0.04212 1.75179 A42 2.02034 -0.00042 0.00000 -0.01102 -0.01145 2.00889 A43 1.87458 -0.00014 0.00000 0.00286 0.00234 1.87692 A44 2.08098 0.00019 0.00000 0.00929 0.00857 2.08955 A45 2.18189 0.00023 0.00000 0.01661 0.01638 2.19827 A46 3.14926 0.00019 0.00000 0.00344 0.00344 3.15270 A47 3.15548 -0.00031 0.00000 -0.00001 -0.00001 3.15547 A48 3.16111 -0.00007 0.00000 -0.00413 -0.00413 3.15697 A49 3.12856 -0.00016 0.00000 0.00045 0.00045 3.12902 D1 0.01462 0.00003 0.00000 -0.00365 -0.00364 0.01099 D2 2.99302 -0.00058 0.00000 -0.05091 -0.05096 2.94206 D3 -2.96581 0.00075 0.00000 0.05004 0.05012 -2.91570 D4 0.01258 0.00013 0.00000 0.00279 0.00280 0.01538 D5 2.71937 0.00047 0.00000 0.05993 0.06009 2.77946 D6 0.03882 0.00122 0.00000 0.05830 0.05825 0.09707 D7 -1.91445 0.00023 0.00000 0.02485 0.02505 -1.88939 D8 -1.50818 0.00050 0.00000 0.04778 0.04737 -1.46081 D9 -0.58310 -0.00022 0.00000 0.00602 0.00602 -0.57708 D10 3.01953 0.00053 0.00000 0.00438 0.00418 3.02371 D11 1.06626 -0.00046 0.00000 -0.02907 -0.02902 1.03724 D12 1.47253 -0.00018 0.00000 -0.00613 -0.00670 1.46583 D13 0.63352 0.00023 0.00000 -0.03088 -0.03076 0.60276 D14 -2.99543 -0.00019 0.00000 -0.00950 -0.00939 -3.00482 D15 -1.03232 0.00013 0.00000 0.00039 0.00021 -1.03212 D16 -1.48052 -0.00007 0.00000 0.00334 0.00369 -1.47683 D17 -2.67137 -0.00037 0.00000 -0.07818 -0.07813 -2.74950 D18 -0.01714 -0.00079 0.00000 -0.05680 -0.05676 -0.07390 D19 1.94597 -0.00047 0.00000 -0.04690 -0.04716 1.89881 D20 1.49777 -0.00067 0.00000 -0.04395 -0.04368 1.45409 D21 -2.93806 0.00048 0.00000 0.06866 0.06907 -2.86899 D22 -1.01378 0.00035 0.00000 0.07542 0.07570 -0.93808 D23 1.18590 0.00041 0.00000 0.05170 0.05180 1.23770 D24 3.11017 0.00028 0.00000 0.05847 0.05843 -3.11458 D25 2.72561 -0.00061 0.00000 0.04548 0.04471 2.77032 D26 0.78268 -0.00042 0.00000 0.04978 0.04946 0.83213 D27 -1.39140 -0.00009 0.00000 0.05459 0.05400 -1.33740 D28 2.94885 0.00011 0.00000 0.05890 0.05875 3.00760 D29 -3.01165 0.00070 0.00000 0.04660 0.04616 -2.96550 D30 0.14567 0.00046 0.00000 0.04729 0.04697 0.19264 D31 1.77185 0.00047 0.00000 0.04031 0.03926 1.81111 D32 1.43390 0.00070 0.00000 0.05251 0.05278 1.48668 D33 -2.78130 -0.00018 0.00000 -0.02865 -0.02892 -2.81022 D34 -0.13655 -0.00006 0.00000 0.00093 0.00102 -0.13553 D35 -1.35234 0.00021 0.00000 0.04110 0.04019 -1.31215 D36 -1.69028 0.00045 0.00000 0.05330 0.05371 -1.63657 D37 0.37770 -0.00043 0.00000 -0.02786 -0.02799 0.34971 D38 3.02245 -0.00032 0.00000 0.00172 0.00195 3.02441 D39 3.08756 -0.00038 0.00000 -0.08872 -0.08834 2.99922 D40 -0.10038 -0.00050 0.00000 -0.07400 -0.07367 -0.17405 D41 -1.98335 0.00064 0.00000 0.09514 0.09585 -1.88750 D42 -1.71554 0.00038 0.00000 0.11608 0.11598 -1.59956 D43 0.01043 0.00034 0.00000 0.07306 0.07294 0.08337 D44 2.62533 0.00086 0.00000 0.12502 0.12497 2.75031 D45 1.10718 0.00049 0.00000 0.11124 0.11192 1.21910 D46 1.37500 0.00023 0.00000 0.13217 0.13205 1.50704 D47 3.10097 0.00019 0.00000 0.08915 0.08900 -3.09322 D48 -0.56731 0.00071 0.00000 0.14111 0.14104 -0.42628 D49 0.13161 -0.00019 0.00000 -0.07097 -0.07126 0.06035 D50 -0.32606 -0.00008 0.00000 -0.05971 -0.05968 -0.38573 D51 -1.68243 -0.00008 0.00000 -0.05833 -0.05842 -1.74086 D52 2.02437 -0.00060 0.00000 -0.11092 -0.11120 1.91317 D53 0.53331 -0.00002 0.00000 -0.04577 -0.04608 0.48723 D54 0.07565 0.00008 0.00000 -0.03452 -0.03450 0.04115 D55 -1.28072 0.00009 0.00000 -0.03314 -0.03325 -1.31398 D56 2.42608 -0.00043 0.00000 -0.08573 -0.08603 2.34005 D57 1.88999 -0.00022 0.00000 -0.05694 -0.05718 1.83281 D58 1.43233 -0.00012 0.00000 -0.04569 -0.04560 1.38673 D59 0.07596 -0.00011 0.00000 -0.04431 -0.04435 0.03160 D60 -2.50043 -0.00063 0.00000 -0.09690 -0.09713 -2.59756 D61 -1.79108 0.00026 0.00000 -0.02026 -0.02043 -1.81151 D62 -2.24874 0.00036 0.00000 -0.00901 -0.00885 -2.25759 D63 2.67807 0.00037 0.00000 -0.00763 -0.00760 2.67047 D64 0.10168 -0.00016 0.00000 -0.06022 -0.06038 0.04130 Item Value Threshold Converged? Maximum Force 0.003479 0.000450 NO RMS Force 0.000767 0.000300 NO Maximum Displacement 0.279272 0.001800 NO RMS Displacement 0.056644 0.001200 NO Predicted change in Energy=-1.368634D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.704660 -1.141841 0.457039 2 1 0 1.226342 -1.692093 1.214369 3 6 0 -0.679129 -1.139504 0.475935 4 1 0 -1.180083 -1.680229 1.254118 5 6 0 1.420805 -0.271448 -0.337084 6 1 0 1.039510 0.040683 -1.288378 7 6 0 -1.418149 -0.280542 -0.310033 8 1 0 -1.072327 -0.005149 -1.285058 9 6 0 -2.831356 -0.197403 -0.135501 10 7 0 -3.957990 -0.137656 0.024051 11 6 0 2.841799 -0.209856 -0.218005 12 7 0 3.975082 -0.172780 -0.105543 13 6 0 1.203536 2.452567 -0.702924 14 6 0 -1.082355 2.438237 -0.806294 15 8 0 0.090389 2.756678 -1.485547 16 8 0 -2.159865 2.735263 -1.207839 17 8 0 2.304051 2.792099 -0.989332 18 6 0 0.700946 1.651153 0.452019 19 1 0 1.294377 1.559366 1.330044 20 6 0 -0.678910 1.663895 0.406480 21 1 0 -1.331838 1.619193 1.244965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071671 0.000000 3 C 1.383920 2.116946 0.000000 4 H 2.115999 2.406783 1.071871 0.000000 5 C 1.378796 2.112594 2.413347 3.358751 0.000000 6 H 2.134706 3.049781 2.731183 3.788459 1.071342 7 C 2.415896 3.362976 1.379025 2.112432 2.839097 8 H 2.735810 3.791675 2.131305 3.043833 2.680537 9 C 3.707623 4.530028 2.427650 2.618494 4.257580 10 N 4.789172 5.541700 3.458154 3.407252 5.392565 11 C 2.427271 2.618858 3.707119 4.528210 1.427305 12 N 3.457056 3.406765 4.788982 5.540470 2.566647 13 C 3.809746 4.566699 4.223400 5.156710 2.757046 14 C 4.195997 5.145171 3.821902 4.606150 3.718650 15 O 4.398797 5.326490 4.429424 5.367123 3.501217 16 O 5.099927 6.077415 4.476772 5.149542 4.756019 17 O 4.486193 5.111334 5.148192 6.097047 3.254362 18 C 2.793001 3.469079 3.113350 3.908931 2.199380 19 H 2.899384 3.254228 3.450816 4.077217 2.479351 20 C 3.128734 3.942756 2.804259 3.486091 2.950804 21 H 3.520150 4.184476 2.937319 3.302923 3.695192 6 7 8 9 10 6 H 0.000000 7 C 2.664664 0.000000 8 H 2.112337 1.070564 0.000000 9 C 4.045913 1.426368 2.110124 0.000000 10 N 5.170037 2.565701 3.171494 1.139444 0.000000 11 C 2.111094 4.261529 4.062129 5.673768 6.804479 12 N 3.172105 5.398182 5.186106 6.806548 7.934208 13 C 2.487337 3.807556 3.399824 4.860521 5.820576 14 C 3.237743 2.784025 2.489869 3.233507 3.948921 15 O 2.883805 3.589182 3.003297 4.368731 5.200522 16 O 4.183688 3.232844 2.949332 3.193954 3.606171 17 O 3.042825 4.874151 4.394540 6.003212 6.987387 18 C 2.395250 2.966940 2.984170 4.029826 5.008860 19 H 3.037679 3.665094 3.858466 4.717598 5.672113 20 C 2.908665 2.200160 2.408690 2.896756 3.760878 21 H 3.812193 2.456514 3.017755 2.730249 3.387303 11 12 13 14 15 11 C 0.000000 12 N 1.139452 0.000000 13 C 3.163471 3.864036 0.000000 14 C 4.770479 5.734643 2.288272 0.000000 15 O 4.239958 5.057368 1.394302 1.392163 0.000000 16 O 5.888136 6.878179 3.412818 1.187641 2.267426 17 O 3.145768 3.516239 1.186779 3.409761 2.268873 18 C 2.914711 3.789138 1.492902 2.320133 2.312819 19 H 2.814448 3.499631 2.222391 3.314394 3.287962 20 C 4.036870 5.029432 2.323012 1.494388 2.316412 21 H 4.785911 5.761808 3.304074 2.222777 3.282118 16 17 18 19 20 16 O 0.000000 17 O 4.469622 0.000000 18 C 3.480613 2.439098 0.000000 19 H 4.444702 2.813997 1.063726 0.000000 20 C 2.438664 3.481264 1.380667 2.181229 0.000000 21 H 2.819129 4.425775 2.182200 2.628274 1.063658 21 21 H 0.000000 Stoichiometry C10H6N2O3 Framework group C1[X(C10H6N2O3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.626250 -2.194980 0.055107 2 1 0 1.129638 -2.973967 0.592003 3 6 0 -0.757316 -2.168050 0.071076 4 1 0 -1.276303 -2.922017 0.628833 5 6 0 1.367269 -1.129119 -0.409555 6 1 0 1.001126 -0.514886 -1.207321 7 6 0 -1.471405 -1.083166 -0.392406 8 1 0 -1.111150 -0.512126 -1.223211 9 6 0 -2.884144 -1.030081 -0.202996 10 7 0 -4.010725 -1.000602 -0.034840 11 6 0 2.788083 -1.141554 -0.274161 12 7 0 3.920816 -1.168567 -0.153585 13 6 0 1.209159 1.569069 0.134580 14 6 0 -1.075510 1.640338 0.027821 15 8 0 0.109646 2.136957 -0.507802 16 8 0 -2.143010 2.076233 -0.256659 17 8 0 2.318958 1.958882 -0.023017 18 6 0 0.679767 0.445731 0.963201 19 1 0 1.263172 0.058895 1.764144 20 6 0 -0.699067 0.503456 0.921682 21 1 0 -1.360384 0.201853 1.698254 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9432116 0.5336892 0.3613981 Standard basis: 3-21G (6D, 7F) There are 147 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 147 basis functions, 243 primitive gaussians, 147 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 915.5935675529 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 147 RedAO= T NBF= 147 NBsUse= 147 1.00D-06 NBFU= 147 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=60876700. SCF Done: E(RHF) = -711.541053616 A.U. after 15 cycles Convg = 0.9128D-08 -V/T = 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001048284 0.001229368 0.001187460 2 1 0.000281781 -0.000969176 -0.000335530 3 6 -0.000065359 0.000604311 0.001722625 4 1 -0.000201945 -0.000889113 -0.000207081 5 6 -0.001016570 0.000507229 -0.001228490 6 1 -0.000202691 -0.000858331 -0.000762924 7 6 0.002379765 0.000217384 -0.000834338 8 1 0.000188730 0.000054518 -0.001008231 9 6 -0.000559298 -0.000108946 0.000244194 10 7 -0.000186764 0.000146409 0.000010602 11 6 -0.000033098 0.000016290 0.000520757 12 7 0.000054307 0.000130544 0.000001466 13 6 0.000561746 0.001044935 -0.000596500 14 6 -0.002349364 -0.000072535 -0.001306485 15 8 0.000418318 -0.000350693 0.001321412 16 8 0.000613997 -0.000154438 0.000275150 17 8 0.000090218 -0.000510267 -0.000227185 18 6 -0.000887357 0.000364249 0.000054982 19 1 0.000899816 -0.000155922 0.000814944 20 6 0.001888208 0.000653964 -0.000677138 21 1 -0.000826155 -0.000899782 0.001030310 ------------------------------------------------------------------- Cartesian Forces: Max 0.002379765 RMS 0.000825964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001135003 RMS 0.000371606 Search for a saddle point. Step number 13 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05370 -0.00095 0.00444 0.00572 0.00718 Eigenvalues --- 0.00937 0.01078 0.01480 0.01568 0.01892 Eigenvalues --- 0.02015 0.02305 0.02701 0.02793 0.03518 Eigenvalues --- 0.03687 0.03977 0.04371 0.04446 0.07024 Eigenvalues --- 0.07087 0.07191 0.08197 0.09102 0.09323 Eigenvalues --- 0.10015 0.10682 0.11372 0.11589 0.14526 Eigenvalues --- 0.14855 0.15439 0.15491 0.15981 0.17475 Eigenvalues --- 0.19493 0.21312 0.22319 0.23147 0.24641 Eigenvalues --- 0.26449 0.28132 0.29927 0.30073 0.32073 Eigenvalues --- 0.33051 0.35109 0.40139 0.40351 0.41062 Eigenvalues --- 0.47480 0.49379 0.50408 0.64361 0.67143 Eigenvalues --- 1.44106 1.44198 Eigenvectors required to have negative eigenvalues: R13 R8 R14 R9 D17 1 -0.46674 -0.43928 -0.28582 -0.26518 0.19663 D5 R15 D13 A20 D9 1 -0.19119 -0.17906 0.16651 0.16252 -0.16141 RFO step: Lambda0=5.353207765D-06 Lambda=-1.62392864D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.909 Iteration 1 RMS(Cart)= 0.12877273 RMS(Int)= 0.00687678 Iteration 2 RMS(Cart)= 0.01074388 RMS(Int)= 0.00276986 Iteration 3 RMS(Cart)= 0.00005162 RMS(Int)= 0.00276974 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00276974 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02516 0.00040 0.00000 0.00151 0.00151 2.02668 R2 2.61523 -0.00101 0.00000 -0.00593 -0.00463 2.61060 R3 2.60555 0.00050 0.00000 0.00470 0.00376 2.60931 R4 2.02554 0.00039 0.00000 0.00035 0.00035 2.02589 R5 2.60598 0.00006 0.00000 0.00280 0.00500 2.61098 R6 2.02454 0.00030 0.00000 -0.00056 -0.00126 2.02329 R7 2.69721 0.00007 0.00000 0.00090 0.00090 2.69812 R8 4.15623 -0.00034 0.00000 0.03246 0.03040 4.18663 R9 4.68529 0.00020 0.00000 -0.04517 -0.04253 4.64276 R10 4.52637 0.00041 0.00000 0.10016 0.10017 4.62654 R11 2.02307 0.00077 0.00000 0.01137 0.01596 2.03903 R12 2.69545 0.00077 0.00000 0.00590 0.00590 2.70135 R13 4.15770 -0.00027 0.00000 -0.04087 -0.04938 4.10832 R14 4.64214 0.00008 0.00000 0.02646 0.02826 4.67040 R15 4.55176 0.00001 0.00000 0.03757 0.03832 4.59008 R16 2.15324 0.00019 0.00000 -0.00006 -0.00006 2.15318 R17 2.15325 0.00006 0.00000 0.00020 0.00020 2.15346 R18 2.63485 -0.00035 0.00000 -0.00591 -0.00572 2.62913 R19 2.24269 -0.00001 0.00000 -0.00008 -0.00008 2.24261 R20 2.82118 0.00046 0.00000 0.00885 0.00847 2.82964 R21 2.63081 0.00007 0.00000 0.00247 0.00293 2.63373 R22 2.24432 -0.00069 0.00000 -0.00502 -0.00502 2.23930 R23 2.82398 0.00048 0.00000 -0.00052 -0.00037 2.82362 R24 2.01015 0.00083 0.00000 0.00552 0.00628 2.01643 R25 2.60908 -0.00036 0.00000 -0.00089 -0.00234 2.60674 R26 2.01002 0.00114 0.00000 0.00918 0.01215 2.02217 A1 2.06913 0.00009 0.00000 0.02137 0.02176 2.09089 A2 2.06952 0.00014 0.00000 0.01505 0.01595 2.08546 A3 2.12486 -0.00013 0.00000 -0.02689 -0.02962 2.09524 A4 2.06733 0.00036 0.00000 0.02643 0.02547 2.09280 A5 2.12836 -0.00084 0.00000 -0.03905 -0.03878 2.08958 A6 2.06865 0.00056 0.00000 0.01958 0.01921 2.08786 A7 2.10654 -0.00001 0.00000 -0.00773 -0.00735 2.09919 A8 2.09012 -0.00034 0.00000 -0.00087 0.00079 2.09090 A9 1.74689 0.00027 0.00000 -0.00741 -0.01151 1.73538 A10 1.62321 0.00012 0.00000 0.02754 0.02715 1.65036 A11 1.99966 0.00027 0.00000 0.00624 0.00454 2.00420 A12 1.94311 0.00050 0.00000 0.03334 0.03123 1.97434 A13 1.83195 -0.00034 0.00000 -0.02385 -0.02199 1.80996 A14 1.53359 -0.00051 0.00000 -0.05927 -0.05747 1.47612 A15 2.10157 0.00039 0.00000 0.00066 0.00479 2.10636 A16 2.09154 -0.00060 0.00000 -0.00071 -0.00054 2.09099 A17 1.75668 0.00042 0.00000 -0.02966 -0.03801 1.71866 A18 1.67306 -0.00007 0.00000 -0.11875 -0.12346 1.54961 A19 2.00038 0.00014 0.00000 0.00214 -0.00054 1.99984 A20 1.94575 0.00030 0.00000 0.07301 0.06694 2.01269 A21 1.81474 -0.00016 0.00000 -0.00915 -0.00771 1.80703 A22 1.48296 -0.00024 0.00000 0.04994 0.05571 1.53868 A23 2.14416 0.00034 0.00000 -0.00007 0.00050 2.14466 A24 1.85725 -0.00051 0.00000 0.00175 0.00020 1.85745 A25 2.28163 0.00017 0.00000 -0.00202 -0.00129 2.28034 A26 2.14373 0.00044 0.00000 0.00395 0.00423 2.14797 A27 1.86196 -0.00082 0.00000 -0.01014 -0.01094 1.85102 A28 2.27696 0.00038 0.00000 0.00675 0.00711 2.28406 A29 1.92705 0.00093 0.00000 0.00894 0.00914 1.93619 A30 1.65240 0.00007 0.00000 0.05621 0.05626 1.70865 A31 1.90006 -0.00048 0.00000 0.00067 -0.00377 1.89629 A32 1.31939 0.00014 0.00000 0.03438 0.03593 1.35531 A33 2.05204 0.00012 0.00000 -0.06467 -0.06433 1.98771 A34 1.69462 -0.00057 0.00000 0.04447 0.04174 1.73636 A35 2.09102 -0.00019 0.00000 -0.00527 -0.00659 2.08443 A36 1.88177 0.00008 0.00000 -0.00458 -0.00472 1.87705 A37 2.19638 0.00026 0.00000 0.00718 0.00913 2.20552 A38 1.67392 -0.00019 0.00000 -0.02761 -0.02605 1.64787 A39 1.91599 -0.00010 0.00000 -0.02946 -0.03768 1.87831 A40 1.31298 -0.00017 0.00000 0.03349 0.04082 1.35380 A41 1.75179 -0.00027 0.00000 -0.11543 -0.11875 1.63304 A42 2.00889 0.00016 0.00000 0.07044 0.06543 2.07432 A43 1.87692 0.00039 0.00000 0.00953 0.00841 1.88533 A44 2.08955 -0.00002 0.00000 -0.00100 -0.00286 2.08670 A45 2.19827 -0.00017 0.00000 0.00098 0.00444 2.20271 A46 3.15270 -0.00029 0.00000 0.00146 0.00146 3.15416 A47 3.15547 -0.00027 0.00000 -0.00542 -0.00542 3.15004 A48 3.15697 0.00006 0.00000 -0.00140 -0.00140 3.15558 A49 3.12902 -0.00005 0.00000 -0.00688 -0.00688 3.12214 D1 0.01099 0.00003 0.00000 -0.02269 -0.02241 -0.01143 D2 2.94206 0.00052 0.00000 0.01837 0.01532 2.95739 D3 -2.91570 -0.00053 0.00000 -0.07608 -0.07350 -2.98919 D4 0.01538 -0.00005 0.00000 -0.03502 -0.03576 -0.02038 D5 2.77946 -0.00064 0.00000 -0.05342 -0.05319 2.72627 D6 0.09707 -0.00049 0.00000 -0.04915 -0.04936 0.04771 D7 -1.88939 -0.00011 0.00000 -0.01408 -0.01469 -1.90409 D8 -1.46081 0.00004 0.00000 0.00348 0.00139 -1.45942 D9 -0.57708 -0.00009 0.00000 0.00074 -0.00155 -0.57864 D10 3.02371 0.00007 0.00000 0.00500 0.00228 3.02599 D11 1.03724 0.00045 0.00000 0.04007 0.03695 1.07419 D12 1.46583 0.00060 0.00000 0.05764 0.05303 1.51885 D13 0.60276 0.00000 0.00000 -0.05657 -0.05495 0.54781 D14 -3.00482 -0.00013 0.00000 -0.05092 -0.04594 -3.05076 D15 -1.03212 -0.00030 0.00000 -0.08341 -0.08169 -1.11381 D16 -1.47683 -0.00049 0.00000 -0.06092 -0.05231 -1.52914 D17 -2.74950 0.00046 0.00000 -0.01469 -0.01657 -2.76607 D18 -0.07390 0.00033 0.00000 -0.00905 -0.00755 -0.08145 D19 1.89881 0.00016 0.00000 -0.04153 -0.04331 1.85550 D20 1.45409 -0.00003 0.00000 -0.01905 -0.01393 1.44017 D21 -2.86899 -0.00035 0.00000 0.08344 0.08644 -2.78255 D22 -0.93808 -0.00035 0.00000 0.10090 0.10326 -0.83482 D23 1.23770 0.00004 0.00000 0.09730 0.09892 1.33662 D24 -3.11458 0.00005 0.00000 0.11476 0.11574 -2.99884 D25 2.77032 0.00099 0.00000 0.21683 0.21683 2.98714 D26 0.83213 0.00067 0.00000 0.22552 0.22654 1.05867 D27 -1.33740 0.00044 0.00000 0.19956 0.19781 -1.13959 D28 3.00760 0.00013 0.00000 0.20824 0.20753 -3.06806 D29 -2.96550 -0.00050 0.00000 -0.05635 -0.05933 -3.02483 D30 0.19264 -0.00024 0.00000 -0.03644 -0.03851 0.15413 D31 1.81111 -0.00028 0.00000 0.09735 0.09361 1.90472 D32 1.48668 -0.00040 0.00000 0.13600 0.13352 1.62020 D33 -2.81022 -0.00018 0.00000 0.07922 0.07824 -2.73198 D34 -0.13553 0.00019 0.00000 0.07638 0.07699 -0.05854 D35 -1.31215 0.00001 0.00000 0.11939 0.11663 -1.19551 D36 -1.63657 -0.00010 0.00000 0.15805 0.15655 -1.48003 D37 0.34971 0.00011 0.00000 0.10127 0.10126 0.45097 D38 3.02441 0.00049 0.00000 0.09842 0.10001 3.12442 D39 2.99922 0.00019 0.00000 -0.02894 -0.02593 2.97330 D40 -0.17405 0.00027 0.00000 -0.01234 -0.00994 -0.18399 D41 -1.88750 -0.00015 0.00000 0.10054 0.10746 -1.78004 D42 -1.59956 0.00019 0.00000 0.17693 0.17584 -1.42372 D43 0.08337 -0.00024 0.00000 0.06047 0.05897 0.14233 D44 2.75031 0.00009 0.00000 0.07852 0.07942 2.82972 D45 1.21910 -0.00006 0.00000 0.11877 0.12506 1.34417 D46 1.50704 0.00027 0.00000 0.19516 0.19344 1.70048 D47 -3.09322 -0.00016 0.00000 0.07869 0.07657 -3.01665 D48 -0.42628 0.00017 0.00000 0.09675 0.09702 -0.32926 D49 0.06035 0.00001 0.00000 -0.18389 -0.18359 -0.12324 D50 -0.38573 -0.00011 0.00000 -0.14087 -0.13498 -0.52072 D51 -1.74086 0.00010 0.00000 -0.14462 -0.14259 -1.88345 D52 1.91317 -0.00032 0.00000 -0.16366 -0.16236 1.75081 D53 0.48723 -0.00005 0.00000 -0.17135 -0.17324 0.31399 D54 0.04115 -0.00017 0.00000 -0.12833 -0.12463 -0.08348 D55 -1.31398 0.00004 0.00000 -0.13208 -0.13223 -1.44621 D56 2.34005 -0.00038 0.00000 -0.15113 -0.15200 2.18804 D57 1.83281 -0.00007 0.00000 -0.12204 -0.12344 1.70937 D58 1.38673 -0.00019 0.00000 -0.07902 -0.07483 1.31189 D59 0.03160 0.00002 0.00000 -0.08278 -0.08244 -0.05084 D60 -2.59756 -0.00040 0.00000 -0.10182 -0.10221 -2.69977 D61 -1.81151 0.00018 0.00000 -0.12966 -0.13058 -1.94210 D62 -2.25759 0.00006 0.00000 -0.08664 -0.08197 -2.33957 D63 2.67047 0.00027 0.00000 -0.09039 -0.08958 2.58089 D64 0.04130 -0.00015 0.00000 -0.10944 -0.10935 -0.06805 Item Value Threshold Converged? Maximum Force 0.001135 0.000450 NO RMS Force 0.000372 0.000300 NO Maximum Displacement 0.611344 0.001800 NO RMS Displacement 0.133223 0.001200 NO Predicted change in Energy=-1.422767D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696968 -1.136074 0.547059 2 1 0 1.196010 -1.668971 1.332664 3 6 0 -0.683602 -1.107131 0.506439 4 1 0 -1.251352 -1.625645 1.253505 5 6 0 1.430645 -0.328120 -0.298815 6 1 0 1.064211 -0.098277 -1.278227 7 6 0 -1.325460 -0.249573 -0.366270 8 1 0 -0.877005 0.010117 -1.312689 9 6 0 -2.750066 -0.136500 -0.332304 10 7 0 -3.885843 -0.057608 -0.287043 11 6 0 2.849534 -0.255633 -0.157179 12 7 0 3.979508 -0.199897 -0.020604 13 6 0 1.100571 2.443126 -0.821758 14 6 0 -1.186480 2.464200 -0.640814 15 8 0 -0.094948 2.785083 -1.445814 16 8 0 -2.293370 2.810152 -0.884330 17 8 0 2.163608 2.727234 -1.266256 18 6 0 0.731706 1.655638 0.397239 19 1 0 1.414334 1.606183 1.215875 20 6 0 -0.645199 1.634802 0.477993 21 1 0 -1.224273 1.507526 1.368814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072472 0.000000 3 C 1.381471 2.128674 0.000000 4 H 2.129483 2.449024 1.072056 0.000000 5 C 1.380788 2.124772 2.392767 3.359520 0.000000 6 H 2.131562 3.049787 2.694006 3.755575 1.070677 7 C 2.389617 3.355424 1.381669 2.126673 2.758049 8 H 2.692547 3.756942 2.143566 3.066138 2.543147 9 C 3.695196 4.548857 2.432260 2.641683 4.185235 10 N 4.781315 5.571819 3.462002 3.431118 5.323379 11 C 2.429952 2.636531 3.694386 4.547991 1.427782 12 N 3.460308 3.425984 4.779690 5.569380 2.567205 13 C 3.853210 4.643273 4.189476 5.137427 2.839406 14 C 4.233248 5.162748 3.784637 4.507713 3.842311 15 O 4.469244 5.406025 4.393988 5.298878 3.651722 16 O 5.153998 6.095356 4.457656 5.033133 4.905086 17 O 4.512681 5.197812 5.094252 6.079367 3.287608 18 C 2.795945 3.484770 3.106109 3.928425 2.215470 19 H 2.912370 3.284499 3.502386 4.189511 2.456844 20 C 3.079600 3.877554 2.742350 3.405782 2.960680 21 H 3.369729 3.993646 2.805788 3.135409 3.633067 6 7 8 9 10 6 H 0.000000 7 C 2.562241 0.000000 8 H 1.944545 1.079008 0.000000 9 C 3.930005 1.429491 2.119200 0.000000 10 N 5.048478 2.568792 3.179566 1.139413 0.000000 11 C 2.113975 4.180231 3.910617 5.603605 6.739539 12 N 3.176618 5.316449 5.029842 6.737087 7.871148 13 C 2.582328 3.652906 3.173539 4.660627 5.603920 14 C 3.469609 2.731163 2.563145 3.050184 3.710961 15 O 3.112153 3.448001 2.886134 4.101854 4.877963 16 O 4.459536 3.250715 3.166982 3.032501 3.334182 17 O 3.031886 4.673858 4.078016 5.763457 6.731275 18 C 2.448257 2.905977 2.866974 3.983306 4.972445 19 H 3.041105 3.667899 3.767134 4.772424 5.754897 20 C 3.001659 2.174029 2.428966 2.867849 3.735145 21 H 3.850011 2.471467 3.090838 2.815079 3.503635 11 12 13 14 15 11 C 0.000000 12 N 1.139561 0.000000 13 C 3.283876 3.989449 0.000000 14 C 4.890890 5.845468 2.294294 0.000000 15 O 4.424535 5.248097 1.391275 1.393712 0.000000 16 O 6.031355 7.011092 3.414302 1.184985 2.269130 17 O 3.255463 3.662955 1.186737 3.418107 2.266421 18 C 2.906120 3.763751 1.497382 2.326104 2.314270 19 H 2.722395 3.372080 2.225056 3.308734 3.279074 20 C 4.023724 5.000264 2.321735 1.494193 2.308020 21 H 4.693963 5.650231 3.328491 2.226040 3.290844 16 17 18 19 20 16 O 0.000000 17 O 4.474081 0.000000 18 C 3.482298 2.442515 0.000000 19 H 4.428033 2.824738 1.067049 0.000000 20 C 2.440048 3.482127 1.379428 2.187914 0.000000 21 H 2.813620 4.461952 2.189006 2.644876 1.070087 21 21 H 0.000000 Stoichiometry C10H6N2O3 Framework group C1[X(C10H6N2O3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.859950 -2.151680 0.161310 2 1 0 1.415837 -2.866987 0.735349 3 6 0 -0.519667 -2.217323 0.132846 4 1 0 -1.029434 -2.988618 0.675566 5 6 0 1.511690 -1.062717 -0.382721 6 1 0 1.105145 -0.561891 -1.237264 7 6 0 -1.243676 -1.178482 -0.419991 8 1 0 -0.839073 -0.597437 -1.234203 9 6 0 -2.671434 -1.191754 -0.350886 10 7 0 -3.808451 -1.218758 -0.282155 11 6 0 2.924686 -0.930452 -0.226163 12 7 0 4.050705 -0.834569 -0.079586 13 6 0 0.968513 1.696899 0.006768 14 6 0 -1.308795 1.483745 0.186274 15 8 0 -0.263907 2.126932 -0.474750 16 8 0 -2.443609 1.803219 0.066601 17 8 0 1.996683 2.188396 -0.324351 18 6 0 0.688367 0.536490 0.910716 19 1 0 1.393066 0.281545 1.670318 20 6 0 -0.680947 0.385458 0.981376 21 1 0 -1.226779 -0.062797 1.785255 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9485045 0.5397912 0.3664885 Standard basis: 3-21G (6D, 7F) There are 147 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 147 basis functions, 243 primitive gaussians, 147 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 918.2163006677 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 147 RedAO= T NBF= 147 NBsUse= 147 1.00D-06 NBFU= 147 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=60876700. SCF Done: E(RHF) = -711.539620795 A.U. after 16 cycles Convg = 0.9008D-08 -V/T = 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000606365 -0.002197415 -0.001773747 2 1 -0.000297216 0.000991972 -0.000077686 3 6 0.002376894 -0.002248088 -0.003062334 4 1 -0.000070515 0.000748820 -0.000325284 5 6 0.004007362 0.002924849 0.004208460 6 1 0.001695773 0.001531271 -0.000018507 7 6 -0.005377876 0.004250298 0.000599460 8 1 -0.003656016 -0.000593269 0.005054926 9 6 0.000542376 -0.002421432 -0.000051002 10 7 0.000121267 -0.000314904 -0.000029410 11 6 -0.000619265 0.000068444 -0.000159451 12 7 0.000218936 0.000031902 -0.000149882 13 6 -0.001110848 -0.003716719 0.000536831 14 6 0.005110388 0.000533780 0.000825896 15 8 -0.001137975 0.001042654 -0.001558588 16 8 -0.002267368 0.001132976 -0.000950216 17 8 0.000914232 0.000654361 0.000086702 18 6 0.005480855 -0.001017355 -0.000752879 19 1 -0.001489168 -0.000483942 -0.000719951 20 6 -0.006320798 -0.002413492 0.001349510 21 1 0.002485327 0.001495288 -0.003032849 ------------------------------------------------------------------- Cartesian Forces: Max 0.006320798 RMS 0.002277379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004740960 RMS 0.001295343 Search for a saddle point. Step number 14 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05370 -0.00095 0.00460 0.00577 0.00721 Eigenvalues --- 0.00938 0.01284 0.01549 0.01640 0.01902 Eigenvalues --- 0.02014 0.02331 0.02764 0.02939 0.03525 Eigenvalues --- 0.03688 0.04019 0.04352 0.04568 0.06912 Eigenvalues --- 0.07129 0.07242 0.08097 0.09060 0.09320 Eigenvalues --- 0.09942 0.10628 0.11365 0.11578 0.14460 Eigenvalues --- 0.14767 0.15457 0.15556 0.15974 0.17359 Eigenvalues --- 0.19492 0.21287 0.22356 0.23104 0.24596 Eigenvalues --- 0.26442 0.28119 0.29900 0.30082 0.32078 Eigenvalues --- 0.33059 0.35130 0.40116 0.40344 0.41001 Eigenvalues --- 0.47392 0.49382 0.49960 0.64365 0.67165 Eigenvalues --- 1.44106 1.44198 Eigenvectors required to have negative eigenvalues: R13 R8 R14 R9 D17 1 0.47022 0.43829 0.28355 0.26412 -0.19582 D5 R15 D13 A20 D9 1 0.19344 0.17892 -0.16526 -0.16427 0.16307 RFO step: Lambda0=1.696406791D-05 Lambda=-4.06667445D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.684 Iteration 1 RMS(Cart)= 0.09761694 RMS(Int)= 0.00363614 Iteration 2 RMS(Cart)= 0.00560325 RMS(Int)= 0.00099439 Iteration 3 RMS(Cart)= 0.00000970 RMS(Int)= 0.00099436 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00099436 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02668 -0.00069 0.00000 -0.00004 -0.00004 2.02664 R2 2.61060 0.00203 0.00000 0.00966 0.01012 2.62072 R3 2.60931 0.00084 0.00000 -0.00511 -0.00445 2.60486 R4 2.02589 -0.00055 0.00000 -0.00024 -0.00024 2.02566 R5 2.61098 0.00110 0.00000 -0.00126 -0.00137 2.60960 R6 2.02329 0.00005 0.00000 0.00140 0.00277 2.02605 R7 2.69812 -0.00042 0.00000 0.00359 0.00359 2.70171 R8 4.18663 -0.00095 0.00000 -0.05111 -0.05454 4.13209 R9 4.64276 -0.00137 0.00000 -0.10007 -0.09935 4.54341 R10 4.62654 -0.00118 0.00000 -0.05829 -0.05825 4.56829 R11 2.03903 -0.00444 0.00000 -0.01447 -0.01455 2.02448 R12 2.70135 -0.00088 0.00000 0.00395 0.00395 2.70529 R13 4.10832 0.00143 0.00000 0.08784 0.08780 4.19612 R14 4.67040 -0.00027 0.00000 0.10005 0.10115 4.77155 R15 4.59008 -0.00121 0.00000 -0.02666 -0.02641 4.56367 R16 2.15318 -0.00014 0.00000 0.00016 0.00016 2.15334 R17 2.15346 0.00020 0.00000 0.00012 0.00012 2.15358 R18 2.62913 0.00168 0.00000 -0.00036 0.00025 2.62938 R19 2.24261 0.00094 0.00000 0.00248 0.00248 2.24509 R20 2.82964 -0.00154 0.00000 -0.00258 -0.00294 2.82670 R21 2.63373 0.00083 0.00000 0.00496 0.00571 2.63944 R22 2.23930 0.00264 0.00000 0.00229 0.00229 2.24159 R23 2.82362 0.00066 0.00000 -0.00289 -0.00304 2.82058 R24 2.01643 -0.00047 0.00000 -0.00221 -0.00103 2.01540 R25 2.60674 0.00474 0.00000 -0.00409 -0.00562 2.60112 R26 2.02217 -0.00288 0.00000 -0.01354 -0.01422 2.00795 A1 2.09089 -0.00097 0.00000 -0.02384 -0.02334 2.06755 A2 2.08546 -0.00103 0.00000 -0.01368 -0.01267 2.07279 A3 2.09524 0.00185 0.00000 0.03434 0.03256 2.12780 A4 2.09280 -0.00090 0.00000 -0.02849 -0.02720 2.06560 A5 2.08958 0.00247 0.00000 0.04599 0.04317 2.13275 A6 2.08786 -0.00170 0.00000 -0.02304 -0.02212 2.06574 A7 2.09919 0.00015 0.00000 0.00155 0.00132 2.10050 A8 2.09090 0.00121 0.00000 0.00035 0.00098 2.09189 A9 1.73538 -0.00063 0.00000 0.03190 0.02927 1.76465 A10 1.65036 -0.00014 0.00000 0.08060 0.07925 1.72961 A11 2.00420 -0.00125 0.00000 -0.00730 -0.00748 1.99672 A12 1.97434 -0.00035 0.00000 -0.02036 -0.02267 1.95167 A13 1.80996 0.00045 0.00000 -0.01469 -0.01413 1.79583 A14 1.47612 0.00047 0.00000 -0.05584 -0.05401 1.42211 A15 2.10636 -0.00003 0.00000 0.00890 0.00867 2.11502 A16 2.09099 0.00025 0.00000 -0.00352 -0.00276 2.08824 A17 1.71866 -0.00087 0.00000 0.00066 -0.00067 1.71799 A18 1.54961 0.00084 0.00000 0.00736 0.00694 1.55655 A19 1.99984 -0.00088 0.00000 -0.00554 -0.00586 1.99398 A20 2.01269 -0.00119 0.00000 -0.06787 -0.06763 1.94506 A21 1.80703 0.00267 0.00000 0.05316 0.05344 1.86048 A22 1.53868 0.00199 0.00000 0.06191 0.06203 1.60071 A23 2.14466 -0.00004 0.00000 -0.00008 0.00045 2.14511 A24 1.85745 0.00053 0.00000 0.00359 0.00232 1.85977 A25 2.28034 -0.00046 0.00000 -0.00415 -0.00356 2.27678 A26 2.14797 -0.00091 0.00000 -0.00317 -0.00275 2.14522 A27 1.85102 0.00057 0.00000 -0.00230 -0.00335 1.84767 A28 2.28406 0.00034 0.00000 0.00580 0.00622 2.29029 A29 1.93619 -0.00023 0.00000 -0.00348 -0.00360 1.93259 A30 1.70865 -0.00088 0.00000 -0.02900 -0.02808 1.68057 A31 1.89629 0.00142 0.00000 0.05404 0.05129 1.94758 A32 1.35531 -0.00143 0.00000 -0.07120 -0.06841 1.28691 A33 1.98771 -0.00024 0.00000 -0.04558 -0.04683 1.94088 A34 1.73636 0.00202 0.00000 0.10285 0.10118 1.83754 A35 2.08443 0.00075 0.00000 0.01490 0.01481 2.09924 A36 1.87705 0.00018 0.00000 -0.00060 -0.00099 1.87606 A37 2.20552 -0.00110 0.00000 -0.01160 -0.01088 2.19463 A38 1.64787 0.00067 0.00000 -0.01091 -0.01022 1.63765 A39 1.87831 0.00062 0.00000 -0.01556 -0.01724 1.86106 A40 1.35380 -0.00014 0.00000 -0.01188 -0.01175 1.34204 A41 1.63304 0.00220 0.00000 -0.01464 -0.01487 1.61817 A42 2.07432 -0.00132 0.00000 0.01446 0.01421 2.08853 A43 1.88533 -0.00123 0.00000 -0.00031 -0.00095 1.88439 A44 2.08670 0.00056 0.00000 0.00194 0.00195 2.08865 A45 2.20271 0.00014 0.00000 0.00268 0.00334 2.20605 A46 3.15416 0.00064 0.00000 0.00711 0.00711 3.16127 A47 3.15004 -0.00017 0.00000 -0.00307 -0.00307 3.14698 A48 3.15558 -0.00017 0.00000 -0.00795 -0.00795 3.14763 A49 3.12214 0.00033 0.00000 0.00011 0.00011 3.12225 D1 -0.01143 -0.00010 0.00000 -0.01114 -0.01212 -0.02354 D2 2.95739 -0.00115 0.00000 -0.05010 -0.05162 2.90577 D3 -2.98919 0.00103 0.00000 0.01245 0.01194 -2.97725 D4 -0.02038 -0.00002 0.00000 -0.02651 -0.02757 -0.04795 D5 2.72627 0.00024 0.00000 -0.03733 -0.03735 2.68892 D6 0.04771 0.00029 0.00000 -0.02220 -0.02287 0.02484 D7 -1.90409 -0.00033 0.00000 -0.02619 -0.02615 -1.93023 D8 -1.45942 -0.00023 0.00000 -0.00367 -0.00540 -1.46482 D9 -0.57864 -0.00088 0.00000 -0.06182 -0.06246 -0.64110 D10 3.02599 -0.00083 0.00000 -0.04669 -0.04798 2.97801 D11 1.07419 -0.00145 0.00000 -0.05068 -0.05126 1.02293 D12 1.51885 -0.00135 0.00000 -0.02816 -0.03051 1.48835 D13 0.54781 0.00111 0.00000 0.01268 0.01260 0.56041 D14 -3.05076 -0.00077 0.00000 0.01084 0.01120 -3.03955 D15 -1.11381 0.00198 0.00000 0.07445 0.07482 -1.03899 D16 -1.52914 0.00200 0.00000 0.08666 0.08669 -1.44245 D17 -2.76607 0.00014 0.00000 -0.02674 -0.02741 -2.79348 D18 -0.08145 -0.00174 0.00000 -0.02858 -0.02881 -0.11026 D19 1.85550 0.00101 0.00000 0.03503 0.03480 1.89030 D20 1.44017 0.00103 0.00000 0.04724 0.04668 1.48685 D21 -2.78255 0.00168 0.00000 0.13524 0.13603 -2.64652 D22 -0.83482 0.00191 0.00000 0.13775 0.13680 -0.69801 D23 1.33662 0.00045 0.00000 0.12726 0.12835 1.46496 D24 -2.99884 0.00068 0.00000 0.12977 0.12912 -2.86972 D25 2.98714 -0.00408 0.00000 -0.00620 -0.00846 2.97868 D26 1.05867 -0.00314 0.00000 0.00127 -0.00054 1.05814 D27 -1.13959 -0.00325 0.00000 0.00824 0.00752 -1.13206 D28 -3.06806 -0.00231 0.00000 0.01571 0.01545 -3.05261 D29 -3.02483 0.00139 0.00000 -0.04734 -0.04805 -3.07288 D30 0.15413 0.00051 0.00000 -0.03097 -0.03149 0.12264 D31 1.90472 0.00139 0.00000 0.11688 0.11450 2.01922 D32 1.62020 0.00185 0.00000 0.15866 0.15968 1.77988 D33 -2.73198 0.00082 0.00000 0.06894 0.06866 -2.66333 D34 -0.05854 0.00015 0.00000 0.06996 0.07039 0.01186 D35 -1.19551 0.00040 0.00000 0.13487 0.13264 -1.06287 D36 -1.48003 0.00086 0.00000 0.17665 0.17782 -1.30221 D37 0.45097 -0.00018 0.00000 0.08693 0.08680 0.53777 D38 3.12442 -0.00084 0.00000 0.08795 0.08853 -3.07024 D39 2.97330 -0.00091 0.00000 -0.03624 -0.03547 2.93783 D40 -0.18399 -0.00095 0.00000 -0.01645 -0.01593 -0.19992 D41 -1.78004 0.00031 0.00000 0.08304 0.08443 -1.69561 D42 -1.42372 -0.00162 0.00000 0.08177 0.08168 -1.34204 D43 0.14233 0.00098 0.00000 0.06223 0.06203 0.20437 D44 2.82972 -0.00004 0.00000 0.07129 0.07141 2.90114 D45 1.34417 0.00024 0.00000 0.10485 0.10610 1.45027 D46 1.70048 -0.00168 0.00000 0.10358 0.10336 1.80384 D47 -3.01665 0.00091 0.00000 0.08404 0.08371 -2.93294 D48 -0.32926 -0.00010 0.00000 0.09310 0.09309 -0.23617 D49 -0.12324 0.00018 0.00000 -0.08791 -0.08771 -0.21095 D50 -0.52072 0.00022 0.00000 -0.08663 -0.08640 -0.60712 D51 -1.88345 -0.00034 0.00000 -0.06947 -0.06929 -1.95274 D52 1.75081 0.00066 0.00000 -0.07897 -0.07890 1.67191 D53 0.31399 0.00076 0.00000 -0.05331 -0.05401 0.25999 D54 -0.08348 0.00079 0.00000 -0.05203 -0.05270 -0.13618 D55 -1.44621 0.00023 0.00000 -0.03487 -0.03559 -1.48180 D56 2.18804 0.00124 0.00000 -0.04437 -0.04519 2.14285 D57 1.70937 -0.00014 0.00000 -0.09851 -0.09868 1.61068 D58 1.31189 -0.00011 0.00000 -0.09723 -0.09738 1.21451 D59 -0.05084 -0.00067 0.00000 -0.08007 -0.08027 -0.13110 D60 -2.69977 0.00034 0.00000 -0.08957 -0.08987 -2.78964 D61 -1.94210 -0.00019 0.00000 -0.08791 -0.08772 -2.02982 D62 -2.33957 -0.00016 0.00000 -0.08663 -0.08642 -2.42598 D63 2.58089 -0.00072 0.00000 -0.06947 -0.06930 2.51158 D64 -0.06805 0.00029 0.00000 -0.07897 -0.07891 -0.14695 Item Value Threshold Converged? Maximum Force 0.004741 0.000450 NO RMS Force 0.001295 0.000300 NO Maximum Displacement 0.449208 0.001800 NO RMS Displacement 0.096641 0.001200 NO Predicted change in Energy=-2.586394D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696808 -1.140847 0.500905 2 1 0 1.154202 -1.693846 1.297860 3 6 0 -0.687526 -1.120025 0.420462 4 1 0 -1.247959 -1.675980 1.145627 5 6 0 1.483900 -0.308685 -0.265956 6 1 0 1.202328 -0.073342 -1.273337 7 6 0 -1.364231 -0.229097 -0.389057 8 1 0 -0.943338 0.109851 -1.314078 9 6 0 -2.793624 -0.169695 -0.336808 10 7 0 -3.931694 -0.143923 -0.285932 11 6 0 2.887552 -0.220619 -0.009055 12 7 0 4.002090 -0.147112 0.217107 13 6 0 1.059466 2.359011 -0.928262 14 6 0 -1.199905 2.517466 -0.563882 15 8 0 -0.160097 2.760976 -1.464083 16 8 0 -2.293252 2.954159 -0.708638 17 8 0 2.095882 2.529209 -1.483539 18 6 0 0.750070 1.655303 0.354925 19 1 0 1.466299 1.637989 1.144953 20 6 0 -0.617665 1.659224 0.509535 21 1 0 -1.149808 1.520618 1.418738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072452 0.000000 3 C 1.386825 2.119211 0.000000 4 H 2.117582 2.407046 1.071931 0.000000 5 C 1.378435 2.114922 2.417546 3.365281 0.000000 6 H 2.131444 3.039639 2.745187 3.797860 1.072141 7 C 2.423057 3.366554 1.380943 2.112402 2.851901 8 H 2.747451 3.804631 2.141650 3.054854 2.676792 9 C 3.718604 4.536574 2.431508 2.618317 4.280367 10 N 4.799584 5.547702 3.460693 3.405729 5.418136 11 C 2.430275 2.623534 3.711414 4.533632 1.429683 12 N 3.463082 3.416267 4.793788 5.546404 2.569190 13 C 3.797769 4.624959 4.120040 5.089831 2.781258 14 C 4.256119 5.171369 3.803000 4.528766 3.908797 15 O 4.451931 5.403809 4.346477 5.261237 3.682534 16 O 5.212727 6.124943 4.522411 5.095991 5.010887 17 O 4.400538 5.143650 4.968852 5.981421 3.148122 18 C 2.800465 3.502749 3.126248 3.964187 2.186607 19 H 2.954462 3.349912 3.573582 4.283642 2.404270 20 C 3.093269 3.873506 2.781553 3.453327 2.981715 21 H 3.366868 3.956748 2.860639 3.209745 3.622286 6 7 8 9 10 6 H 0.000000 7 C 2.719087 0.000000 8 H 2.153857 1.071308 0.000000 9 C 4.105362 1.431580 2.111104 0.000000 10 N 5.228588 2.570944 3.170451 1.139498 0.000000 11 C 2.111890 4.268739 4.060543 5.690849 6.825295 12 N 3.172623 5.401070 5.183417 6.818288 7.949716 13 C 2.460859 3.586553 3.036248 4.646555 5.620404 14 C 3.603655 2.757024 2.534804 3.132465 3.823993 15 O 3.150546 3.397964 2.768471 4.098176 4.904225 16 O 4.658725 3.331416 3.206075 3.185450 3.530054 17 O 2.759691 4.558347 3.888299 5.701433 6.701609 18 C 2.417434 2.928267 2.835776 4.045600 5.056365 19 H 2.974301 3.721707 3.766748 4.859041 5.861823 20 C 3.081037 2.220492 2.414992 2.965811 3.855761 21 H 3.914143 2.524996 3.082398 2.939597 3.662716 11 12 13 14 15 11 C 0.000000 12 N 1.139626 0.000000 13 C 3.292617 4.031322 0.000000 14 C 4.950984 5.896666 2.294044 0.000000 15 O 4.505017 5.348567 1.391408 1.396731 0.000000 16 O 6.116319 7.078574 3.412207 1.186197 2.271204 17 O 3.219067 3.699799 1.188048 3.421713 2.267937 18 C 2.867123 3.720662 1.495827 2.321623 2.315104 19 H 2.608854 3.236930 2.232399 3.286676 3.273123 20 C 4.011146 4.968953 2.317268 1.492584 2.306165 21 H 4.622853 5.546827 3.330496 2.219684 3.290695 16 17 18 19 20 16 O 0.000000 17 O 4.477226 0.000000 18 C 3.475629 2.440260 0.000000 19 H 4.393441 2.845983 1.066503 0.000000 20 C 2.443029 3.477436 1.376452 2.178787 0.000000 21 H 2.808600 4.469336 2.181599 2.633011 1.062561 21 21 H 0.000000 Stoichiometry C10H6N2O3 Framework group C1[X(C10H6N2O3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.912598 -2.114253 0.093471 2 1 0 1.446177 -2.848015 0.665346 3 6 0 -0.469920 -2.203099 0.029964 4 1 0 -0.951630 -3.015290 0.537248 5 6 0 1.593417 -1.006574 -0.364367 6 1 0 1.256097 -0.486717 -1.239267 7 6 0 -1.252799 -1.168482 -0.442977 8 1 0 -0.897431 -0.509502 -1.209241 9 6 0 -2.678940 -1.268286 -0.368270 10 7 0 -3.812145 -1.371007 -0.307018 11 6 0 2.991578 -0.870402 -0.098665 12 7 0 4.102219 -0.766077 0.134444 13 6 0 0.906064 1.677430 -0.121335 14 6 0 -1.344000 1.489346 0.284217 15 8 0 -0.363131 2.110577 -0.492202 16 8 0 -2.476827 1.841014 0.293921 17 8 0 1.902445 2.117813 -0.595410 18 6 0 0.707396 0.570139 0.864532 19 1 0 1.449863 0.367997 1.602983 20 6 0 -0.648724 0.391006 1.017734 21 1 0 -1.133505 -0.085082 1.834657 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9445963 0.5293570 0.3639479 Standard basis: 3-21G (6D, 7F) There are 147 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 147 basis functions, 243 primitive gaussians, 147 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 915.4393657483 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 147 RedAO= T NBF= 147 NBsUse= 147 1.00D-06 NBFU= 147 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=60876700. SCF Done: E(RHF) = -711.539923938 A.U. after 16 cycles Convg = 0.7786D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002148422 -0.001231209 -0.000160367 2 1 -0.000308004 0.000393556 0.000369273 3 6 0.001448657 0.001152717 0.000502072 4 1 -0.000286520 -0.000597770 -0.000322951 5 6 -0.001006717 -0.001164765 -0.001779057 6 1 -0.000134856 0.001191338 0.000804554 7 6 -0.000361560 -0.001339789 0.000874684 8 1 0.001111047 0.000427979 -0.000222528 9 6 0.003549967 -0.000570688 0.000734872 10 7 -0.000117979 0.000657048 0.000170799 11 6 -0.000829095 -0.000828445 -0.000676766 12 7 -0.000332671 -0.000006099 0.000004429 13 6 -0.000741241 0.001270058 -0.000486104 14 6 0.002158532 0.000167384 -0.000255813 15 8 0.000087945 0.000111092 -0.000795328 16 8 -0.000133882 -0.001522643 -0.000346559 17 8 -0.000549897 0.000685336 0.000766229 18 6 0.003108601 0.000370092 0.002065678 19 1 -0.000418296 -0.000449341 -0.000773990 20 6 -0.003592765 0.000769394 -0.002447187 21 1 -0.000502843 0.000514753 0.001974063 ------------------------------------------------------------------- Cartesian Forces: Max 0.003592765 RMS 0.001188545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003390180 RMS 0.000756688 Search for a saddle point. Step number 15 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05368 0.00026 0.00486 0.00577 0.00754 Eigenvalues --- 0.00939 0.01291 0.01548 0.01738 0.01901 Eigenvalues --- 0.02026 0.02350 0.02775 0.03045 0.03524 Eigenvalues --- 0.03688 0.04082 0.04390 0.04770 0.06895 Eigenvalues --- 0.07133 0.07503 0.08225 0.09106 0.09383 Eigenvalues --- 0.09989 0.10723 0.11369 0.11588 0.14491 Eigenvalues --- 0.14893 0.15447 0.15531 0.15994 0.17500 Eigenvalues --- 0.19472 0.21290 0.22342 0.23140 0.24671 Eigenvalues --- 0.26439 0.28111 0.29885 0.30051 0.32061 Eigenvalues --- 0.33132 0.35188 0.40133 0.40352 0.41011 Eigenvalues --- 0.47411 0.49378 0.50492 0.64365 0.67184 Eigenvalues --- 1.44107 1.44198 Eigenvectors required to have negative eigenvalues: R13 R8 R14 R9 D17 1 0.46998 0.43642 0.28821 0.26247 -0.19609 D5 R15 D13 A20 D9 1 0.19259 0.17662 -0.16481 -0.16316 0.16220 RFO step: Lambda0=2.121340457D-07 Lambda=-1.89059304D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10008263 RMS(Int)= 0.00398072 Iteration 2 RMS(Cart)= 0.00613521 RMS(Int)= 0.00107539 Iteration 3 RMS(Cart)= 0.00000810 RMS(Int)= 0.00107537 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00107537 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02664 -0.00006 0.00000 -0.00046 -0.00046 2.02618 R2 2.62072 -0.00321 0.00000 -0.00748 -0.00618 2.61454 R3 2.60486 0.00059 0.00000 -0.00111 -0.00012 2.60475 R4 2.02566 0.00024 0.00000 0.00020 0.00020 2.02585 R5 2.60960 -0.00165 0.00000 -0.00383 -0.00344 2.60617 R6 2.02605 -0.00057 0.00000 -0.00301 -0.00181 2.02424 R7 2.70171 -0.00131 0.00000 -0.00295 -0.00295 2.69876 R8 4.13209 0.00085 0.00000 0.02882 0.02577 4.15786 R9 4.54341 0.00106 0.00000 0.08050 0.08116 4.62457 R10 4.56829 -0.00047 0.00000 -0.00814 -0.00764 4.56065 R11 2.02448 0.00110 0.00000 -0.00117 -0.00096 2.02352 R12 2.70529 -0.00339 0.00000 -0.00532 -0.00532 2.69998 R13 4.19612 -0.00062 0.00000 -0.01700 -0.01899 4.17713 R14 4.77155 0.00029 0.00000 -0.07139 -0.07035 4.70120 R15 4.56367 -0.00072 0.00000 -0.00744 -0.00704 4.55664 R16 2.15334 0.00014 0.00000 0.00004 0.00004 2.15338 R17 2.15358 -0.00032 0.00000 -0.00011 -0.00011 2.15347 R18 2.62938 -0.00057 0.00000 0.00090 0.00135 2.63073 R19 2.24509 -0.00074 0.00000 -0.00105 -0.00105 2.24403 R20 2.82670 0.00096 0.00000 -0.00212 -0.00236 2.82434 R21 2.63944 -0.00040 0.00000 -0.00586 -0.00534 2.63410 R22 2.24159 -0.00039 0.00000 0.00131 0.00131 2.24290 R23 2.82058 -0.00043 0.00000 0.00285 0.00274 2.82331 R24 2.01540 -0.00106 0.00000 -0.00341 -0.00240 2.01300 R25 2.60112 0.00063 0.00000 0.00963 0.00770 2.60882 R26 2.00795 0.00144 0.00000 0.00249 0.00276 2.01071 A1 2.06755 0.00008 0.00000 0.00159 0.00171 2.06926 A2 2.07279 0.00047 0.00000 -0.00211 -0.00182 2.07097 A3 2.12780 -0.00053 0.00000 -0.00052 -0.00108 2.12672 A4 2.06560 0.00059 0.00000 0.00270 0.00318 2.06878 A5 2.13275 -0.00078 0.00000 -0.00349 -0.00473 2.12802 A6 2.06574 0.00028 0.00000 0.00243 0.00304 2.06877 A7 2.10050 0.00089 0.00000 0.00312 0.00386 2.10436 A8 2.09189 -0.00062 0.00000 -0.00315 -0.00239 2.08950 A9 1.76465 0.00090 0.00000 -0.00416 -0.00706 1.75759 A10 1.72961 0.00086 0.00000 -0.05337 -0.05434 1.67527 A11 1.99672 -0.00045 0.00000 0.00299 0.00194 1.99865 A12 1.95167 -0.00105 0.00000 0.00160 -0.00062 1.95106 A13 1.79583 0.00006 0.00000 0.01569 0.01617 1.81200 A14 1.42211 0.00028 0.00000 0.05264 0.05414 1.47625 A15 2.11502 0.00011 0.00000 -0.00484 -0.00491 2.11011 A16 2.08824 -0.00064 0.00000 -0.00235 -0.00103 2.08721 A17 1.71799 0.00153 0.00000 0.02567 0.02345 1.74144 A18 1.55655 0.00085 0.00000 0.05849 0.05833 1.61488 A19 1.99398 0.00058 0.00000 0.00435 0.00332 1.99730 A20 1.94506 0.00006 0.00000 0.00514 0.00368 1.94874 A21 1.86048 -0.00136 0.00000 -0.02519 -0.02457 1.83591 A22 1.60071 -0.00126 0.00000 -0.06148 -0.06076 1.53995 A23 2.14511 -0.00040 0.00000 -0.00151 -0.00102 2.14408 A24 1.85977 0.00066 0.00000 0.00140 0.00015 1.85991 A25 2.27678 -0.00027 0.00000 0.00118 0.00174 2.27852 A26 2.14522 -0.00012 0.00000 -0.00163 -0.00122 2.14400 A27 1.84767 0.00118 0.00000 0.00925 0.00818 1.85585 A28 2.29029 -0.00106 0.00000 -0.00754 -0.00709 2.28319 A29 1.93259 -0.00074 0.00000 -0.00137 -0.00156 1.93103 A30 1.68057 0.00079 0.00000 -0.01407 -0.01350 1.66707 A31 1.94758 -0.00115 0.00000 -0.02281 -0.02585 1.92173 A32 1.28691 0.00061 0.00000 0.01392 0.01644 1.30335 A33 1.94088 0.00011 0.00000 0.05644 0.05557 1.99645 A34 1.83754 -0.00081 0.00000 -0.07329 -0.07479 1.76275 A35 2.09924 0.00004 0.00000 -0.00368 -0.00377 2.09548 A36 1.87606 -0.00055 0.00000 0.00392 0.00321 1.87928 A37 2.19463 0.00051 0.00000 0.00074 0.00177 2.19641 A38 1.63765 0.00032 0.00000 0.01461 0.01536 1.65301 A39 1.86106 -0.00068 0.00000 0.03457 0.03155 1.89261 A40 1.34204 0.00015 0.00000 -0.02006 -0.01854 1.32351 A41 1.61817 -0.00104 0.00000 0.07024 0.06896 1.68713 A42 2.08853 0.00052 0.00000 -0.04030 -0.04086 2.04767 A43 1.88439 -0.00040 0.00000 -0.00298 -0.00356 1.88083 A44 2.08865 0.00079 0.00000 0.00399 0.00369 2.09234 A45 2.20605 -0.00020 0.00000 -0.00659 -0.00563 2.20042 A46 3.16127 -0.00136 0.00000 -0.00619 -0.00619 3.15508 A47 3.14698 0.00003 0.00000 0.00277 0.00277 3.14975 A48 3.14763 0.00050 0.00000 0.00586 0.00586 3.15348 A49 3.12225 -0.00015 0.00000 0.00294 0.00294 3.12520 D1 -0.02354 -0.00024 0.00000 0.01558 0.01549 -0.00805 D2 2.90577 0.00027 0.00000 0.02488 0.02420 2.92996 D3 -2.97725 -0.00043 0.00000 0.02221 0.02291 -2.95434 D4 -0.04795 0.00008 0.00000 0.03152 0.03161 -0.01633 D5 2.68892 0.00014 0.00000 0.03961 0.04008 2.72900 D6 0.02484 0.00070 0.00000 0.03179 0.03138 0.05622 D7 -1.93023 0.00027 0.00000 0.01671 0.01741 -1.91283 D8 -1.46482 -0.00003 0.00000 0.00120 -0.00029 -1.46511 D9 -0.64110 0.00029 0.00000 0.03334 0.03302 -0.60808 D10 2.97801 0.00085 0.00000 0.02552 0.02433 3.00233 D11 1.02293 0.00042 0.00000 0.01044 0.01035 1.03328 D12 1.48835 0.00011 0.00000 -0.00507 -0.00735 1.48100 D13 0.56041 -0.00020 0.00000 0.01871 0.01906 0.57948 D14 -3.03955 0.00011 0.00000 0.01269 0.01342 -3.02613 D15 -1.03899 -0.00077 0.00000 -0.00139 -0.00090 -1.03990 D16 -1.44245 -0.00086 0.00000 -0.02478 -0.02335 -1.46579 D17 -2.79348 0.00035 0.00000 0.02805 0.02778 -2.76569 D18 -0.11026 0.00066 0.00000 0.02202 0.02214 -0.08812 D19 1.89030 -0.00022 0.00000 0.00795 0.00782 1.89812 D20 1.48685 -0.00031 0.00000 -0.01544 -0.01463 1.47222 D21 -2.64652 0.00013 0.00000 -0.11591 -0.11501 -2.76153 D22 -0.69801 -0.00043 0.00000 -0.12445 -0.12426 -0.82227 D23 1.46496 0.00041 0.00000 -0.11693 -0.11582 1.34914 D24 -2.86972 -0.00014 0.00000 -0.12547 -0.12507 -2.99479 D25 2.97868 0.00029 0.00000 -0.10011 -0.10155 2.87714 D26 1.05814 0.00072 0.00000 -0.10818 -0.10954 0.94860 D27 -1.13206 -0.00024 0.00000 -0.10051 -0.10159 -1.23365 D28 -3.05261 0.00020 0.00000 -0.10859 -0.10958 3.12100 D29 -3.07288 -0.00046 0.00000 0.05406 0.05275 -3.02012 D30 0.12264 -0.00014 0.00000 0.03522 0.03434 0.15699 D31 2.01922 -0.00148 0.00000 -0.10483 -0.10757 1.91165 D32 1.77988 -0.00098 0.00000 -0.15157 -0.15181 1.62807 D33 -2.66333 -0.00054 0.00000 -0.07790 -0.07824 -2.74157 D34 0.01186 -0.00041 0.00000 -0.07558 -0.07517 -0.06332 D35 -1.06287 -0.00112 0.00000 -0.12550 -0.12780 -1.19067 D36 -1.30221 -0.00062 0.00000 -0.17224 -0.17204 -1.47425 D37 0.53777 -0.00018 0.00000 -0.09856 -0.09847 0.43930 D38 -3.07024 -0.00005 0.00000 -0.09624 -0.09540 3.11755 D39 2.93783 0.00070 0.00000 0.03390 0.03534 2.97317 D40 -0.19992 0.00044 0.00000 0.01424 0.01538 -0.18454 D41 -1.69561 0.00002 0.00000 -0.10545 -0.10298 -1.79859 D42 -1.34204 0.00032 0.00000 -0.13362 -0.13351 -1.47555 D43 0.20437 -0.00065 0.00000 -0.06377 -0.06427 0.14009 D44 2.90114 -0.00038 0.00000 -0.07689 -0.07683 2.82431 D45 1.45027 -0.00026 0.00000 -0.12742 -0.12516 1.32511 D46 1.80384 0.00003 0.00000 -0.15559 -0.15569 1.64815 D47 -2.93294 -0.00094 0.00000 -0.08574 -0.08645 -3.01939 D48 -0.23617 -0.00067 0.00000 -0.09886 -0.09901 -0.33517 D49 -0.21095 0.00055 0.00000 0.13723 0.13751 -0.07344 D50 -0.60712 0.00043 0.00000 0.11050 0.11148 -0.49564 D51 -1.95274 0.00059 0.00000 0.10891 0.10948 -1.84325 D52 1.67191 -0.00002 0.00000 0.11961 0.11994 1.79185 D53 0.25999 0.00038 0.00000 0.11662 0.11504 0.37503 D54 -0.13618 0.00026 0.00000 0.08989 0.08900 -0.04718 D55 -1.48180 0.00042 0.00000 0.08830 0.08701 -1.39478 D56 2.14285 -0.00019 0.00000 0.09900 0.09746 2.24032 D57 1.61068 0.00070 0.00000 0.11314 0.11269 1.72337 D58 1.21451 0.00058 0.00000 0.08641 0.08665 1.30116 D59 -0.13110 0.00074 0.00000 0.08482 0.08466 -0.04644 D60 -2.78964 0.00013 0.00000 0.09551 0.09511 -2.69453 D61 -2.02982 0.00066 0.00000 0.11419 0.11413 -1.91569 D62 -2.42598 0.00054 0.00000 0.08746 0.08809 -2.33789 D63 2.51158 0.00071 0.00000 0.08587 0.08610 2.59768 D64 -0.14695 0.00009 0.00000 0.09656 0.09655 -0.05040 Item Value Threshold Converged? Maximum Force 0.003390 0.000450 NO RMS Force 0.000757 0.000300 NO Maximum Displacement 0.487817 0.001800 NO RMS Displacement 0.099962 0.001200 NO Predicted change in Energy=-1.451256D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698486 -1.144442 0.478569 2 1 0 1.190025 -1.701144 1.251942 3 6 0 -0.684712 -1.131478 0.449996 4 1 0 -1.217542 -1.684760 1.197814 5 6 0 1.450200 -0.294067 -0.303543 6 1 0 1.117474 -0.018328 -1.283695 7 6 0 -1.389523 -0.254777 -0.347887 8 1 0 -1.005196 0.054214 -1.298376 9 6 0 -2.812134 -0.185770 -0.234795 10 7 0 -3.945843 -0.142813 -0.128216 11 6 0 2.864287 -0.224351 -0.116367 12 7 0 3.989941 -0.171514 0.053122 13 6 0 1.139401 2.416985 -0.814088 14 6 0 -1.147319 2.481262 -0.688474 15 8 0 -0.033744 2.767888 -1.476361 16 8 0 -2.243011 2.842810 -0.966780 17 8 0 2.218999 2.676876 -1.234873 18 6 0 0.729028 1.659374 0.407131 19 1 0 1.385252 1.600470 1.244160 20 6 0 -0.650466 1.665326 0.460231 21 1 0 -1.244107 1.568876 1.337975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072210 0.000000 3 C 1.383553 2.117139 0.000000 4 H 2.116700 2.408231 1.072036 0.000000 5 C 1.378374 2.113550 2.413903 3.362284 0.000000 6 H 2.132899 3.044107 2.737272 3.793044 1.071184 7 C 2.415433 3.362365 1.379123 2.112728 2.840342 8 H 2.738037 3.795314 2.136675 3.049605 2.672071 9 C 3.708422 4.530345 2.426774 2.615735 4.264265 10 N 4.789702 5.541694 3.456409 3.402879 5.401009 11 C 2.427182 2.618462 3.706621 4.530033 1.428124 12 N 3.458507 3.408294 4.788676 5.542392 2.567589 13 C 3.814332 4.607606 4.185318 5.140743 2.776158 14 C 4.232578 5.169228 3.816020 4.573702 3.820697 15 O 4.434438 5.377128 4.397689 5.327163 3.599050 16 O 5.161358 6.111954 4.497834 5.122103 4.890775 17 O 4.455370 5.139076 5.076799 6.062314 3.207012 18 C 2.804893 3.495613 3.128795 3.949373 2.200245 19 H 2.931266 3.307390 3.518379 4.191590 2.447217 20 C 3.116859 3.917568 2.797033 3.476878 2.972435 21 H 3.445916 4.077430 2.897127 3.256762 3.663936 6 7 8 9 10 6 H 0.000000 7 C 2.686388 0.000000 8 H 2.123960 1.070800 0.000000 9 C 4.070632 1.428767 2.110408 0.000000 10 N 5.194979 2.568183 3.171041 1.139518 0.000000 11 C 2.111032 4.260215 4.055570 5.677788 6.810629 12 N 3.172004 5.395033 5.179662 6.808181 7.937908 13 C 2.480274 3.708249 3.227463 4.767026 5.734343 14 C 3.425132 2.767774 2.506539 3.176553 3.877034 15 O 3.020832 3.499728 2.887806 4.240876 5.059071 16 O 4.424862 3.272081 3.068942 3.167332 3.537905 17 O 2.912021 4.733157 4.156660 5.874283 6.868815 18 C 2.413393 2.953352 2.914245 4.044312 5.038739 19 H 3.013679 3.698099 3.817020 4.795416 5.774342 20 C 3.000263 2.210443 2.411268 2.929577 3.804621 21 H 3.869035 2.487768 3.049856 2.830388 3.518376 11 12 13 14 15 11 C 0.000000 12 N 1.139568 0.000000 13 C 3.230898 3.946892 0.000000 14 C 4.872436 5.829119 2.291070 0.000000 15 O 4.381970 5.212432 1.392123 1.393905 0.000000 16 O 6.017904 6.998288 3.412528 1.186891 2.268512 17 O 3.175621 3.592839 1.187492 3.415980 2.267477 18 C 2.895134 3.756464 1.494576 2.323043 2.314772 19 H 2.714507 3.367922 2.227898 3.305267 3.282934 20 C 4.031977 5.007305 2.322177 1.494033 2.312224 21 H 4.712714 5.663485 3.321411 2.224479 3.289847 16 17 18 19 20 16 O 0.000000 17 O 4.473135 0.000000 18 C 3.481546 2.439570 0.000000 19 H 4.426732 2.828319 1.065232 0.000000 20 C 2.441111 3.482879 1.380529 2.182408 0.000000 21 H 2.816489 4.454246 2.183557 2.631222 1.064023 21 21 H 0.000000 Stoichiometry C10H6N2O3 Framework group C1[X(C10H6N2O3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.768850 -2.162979 0.074583 2 1 0 1.289825 -2.921918 0.624338 3 6 0 -0.614187 -2.193775 0.052655 4 1 0 -1.117299 -2.979932 0.580003 5 6 0 1.479678 -1.076669 -0.388631 6 1 0 1.124727 -0.509947 -1.225453 7 6 0 -1.359981 -1.132574 -0.415987 8 1 0 -0.999192 -0.516947 -1.214389 9 6 0 -2.782568 -1.157980 -0.285698 10 7 0 -3.915617 -1.194952 -0.170227 11 6 0 2.892689 -1.018164 -0.189844 12 7 0 4.017844 -0.980769 -0.013094 13 6 0 1.066068 1.639228 0.011222 14 6 0 -1.219679 1.572583 0.152356 15 8 0 -0.127269 2.141789 -0.500038 16 8 0 -2.331040 1.963255 0.007571 17 8 0 2.130216 2.062495 -0.302737 18 6 0 0.698706 0.510676 0.919612 19 1 0 1.367362 0.207624 1.691478 20 6 0 -0.679326 0.446832 0.972624 21 1 0 -1.257779 0.047770 1.771553 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9421181 0.5329344 0.3612118 Standard basis: 3-21G (6D, 7F) There are 147 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 147 basis functions, 243 primitive gaussians, 147 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 915.1738089487 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 147 RedAO= T NBF= 147 NBsUse= 147 1.00D-06 NBFU= 147 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=60876700. SCF Done: E(RHF) = -711.541065456 A.U. after 16 cycles Convg = 0.6771D-08 -V/T = 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000588556 -0.000098942 0.000489505 2 1 -0.000030840 -0.000004417 0.000101702 3 6 -0.000570963 0.000715813 0.000547625 4 1 -0.000168737 -0.000366190 -0.000182932 5 6 -0.000403043 -0.000755771 -0.000874114 6 1 -0.000426367 0.000270429 -0.000217565 7 6 -0.000329589 -0.000891737 -0.000034131 8 1 0.001011351 0.000164813 -0.000643427 9 6 0.001029341 0.000229486 0.000445698 10 7 -0.000006533 0.000183850 0.000015960 11 6 -0.000167671 0.000115112 -0.000073674 12 7 -0.000169780 -0.000071343 0.000008919 13 6 0.000650038 0.000451818 -0.000563894 14 6 -0.000357854 0.000058422 -0.000200033 15 8 0.000020645 -0.000122912 0.000353848 16 8 0.000198693 -0.000603492 0.000037247 17 8 -0.000405302 0.000095673 0.000323638 18 6 -0.001821423 0.000282604 0.001109924 19 1 0.000227578 -0.000424000 -0.000201130 20 6 0.001621060 0.000728027 -0.001079413 21 1 -0.000489162 0.000042758 0.000636246 ------------------------------------------------------------------- Cartesian Forces: Max 0.001821423 RMS 0.000554155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001534202 RMS 0.000315128 Search for a saddle point. Step number 16 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05375 0.00158 0.00477 0.00568 0.00754 Eigenvalues --- 0.00938 0.01254 0.01540 0.01669 0.01898 Eigenvalues --- 0.02028 0.02363 0.02774 0.03066 0.03527 Eigenvalues --- 0.03693 0.04075 0.04402 0.04923 0.07006 Eigenvalues --- 0.07110 0.07665 0.08461 0.09108 0.09444 Eigenvalues --- 0.10031 0.10718 0.11376 0.11589 0.14548 Eigenvalues --- 0.14939 0.15464 0.15536 0.16006 0.17492 Eigenvalues --- 0.19507 0.21307 0.22429 0.23151 0.24737 Eigenvalues --- 0.26453 0.28177 0.29925 0.30080 0.32080 Eigenvalues --- 0.33156 0.35244 0.40164 0.40352 0.41074 Eigenvalues --- 0.47486 0.49661 0.50436 0.64366 0.67220 Eigenvalues --- 1.44108 1.44198 Eigenvectors required to have negative eigenvalues: R13 R8 R14 R9 D17 1 0.47166 0.43570 0.28842 0.26291 -0.19600 D5 R15 A20 D13 D9 1 0.19196 0.17609 -0.16674 -0.16367 0.16019 RFO step: Lambda0=2.158098365D-06 Lambda=-3.01929515D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04360318 RMS(Int)= 0.00074301 Iteration 2 RMS(Cart)= 0.00110147 RMS(Int)= 0.00025049 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00025049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02618 0.00006 0.00000 -0.00015 -0.00015 2.02604 R2 2.61454 -0.00016 0.00000 0.00114 0.00134 2.61588 R3 2.60475 0.00003 0.00000 0.00101 0.00121 2.60596 R4 2.02585 0.00015 0.00000 0.00026 0.00026 2.02611 R5 2.60617 -0.00049 0.00000 0.00031 0.00033 2.60650 R6 2.02424 0.00022 0.00000 0.00205 0.00246 2.02671 R7 2.69876 -0.00034 0.00000 -0.00068 -0.00068 2.69809 R8 4.15786 0.00034 0.00000 -0.01077 -0.01156 4.14630 R9 4.62457 0.00021 0.00000 0.00657 0.00674 4.63131 R10 4.56065 0.00007 0.00000 -0.00387 -0.00382 4.55684 R11 2.02352 0.00090 0.00000 0.00184 0.00180 2.02532 R12 2.69998 -0.00096 0.00000 -0.00296 -0.00296 2.69702 R13 4.17713 -0.00020 0.00000 -0.00033 -0.00062 4.17651 R14 4.70120 0.00004 0.00000 -0.02778 -0.02756 4.67364 R15 4.55664 -0.00006 0.00000 0.01313 0.01321 4.56985 R16 2.15338 0.00001 0.00000 0.00000 0.00000 2.15337 R17 2.15347 -0.00017 0.00000 -0.00014 -0.00014 2.15333 R18 2.63073 -0.00030 0.00000 0.00071 0.00079 2.63152 R19 2.24403 -0.00046 0.00000 -0.00143 -0.00143 2.24261 R20 2.82434 0.00047 0.00000 0.00106 0.00105 2.82538 R21 2.63410 -0.00035 0.00000 -0.00217 -0.00210 2.63200 R22 2.24290 -0.00038 0.00000 -0.00020 -0.00020 2.24270 R23 2.82331 -0.00022 0.00000 0.00033 0.00029 2.82361 R24 2.01300 -0.00008 0.00000 0.00057 0.00084 2.01384 R25 2.60882 -0.00153 0.00000 -0.00511 -0.00541 2.60341 R26 2.01071 0.00061 0.00000 0.00171 0.00178 2.01249 A1 2.06926 0.00023 0.00000 0.00532 0.00528 2.07454 A2 2.07097 0.00033 0.00000 0.00339 0.00341 2.07438 A3 2.12672 -0.00055 0.00000 -0.00812 -0.00815 2.11856 A4 2.06878 0.00034 0.00000 0.00493 0.00500 2.07378 A5 2.12802 -0.00051 0.00000 -0.00667 -0.00690 2.12112 A6 2.06877 0.00020 0.00000 0.00337 0.00347 2.07224 A7 2.10436 0.00015 0.00000 -0.00008 0.00020 2.10456 A8 2.08950 -0.00030 0.00000 -0.00024 -0.00015 2.08935 A9 1.75759 0.00026 0.00000 -0.00670 -0.00740 1.75020 A10 1.67527 0.00011 0.00000 -0.03180 -0.03218 1.64309 A11 1.99865 0.00018 0.00000 0.00218 0.00194 2.00059 A12 1.95106 -0.00018 0.00000 0.01294 0.01241 1.96347 A13 1.81200 -0.00012 0.00000 0.00048 0.00060 1.81260 A14 1.47625 -0.00007 0.00000 0.01762 0.01809 1.49435 A15 2.11011 -0.00024 0.00000 -0.00531 -0.00527 2.10485 A16 2.08721 -0.00022 0.00000 0.00147 0.00166 2.08887 A17 1.74144 0.00046 0.00000 0.00278 0.00235 1.74379 A18 1.61488 0.00013 0.00000 0.01721 0.01720 1.63207 A19 1.99730 0.00060 0.00000 0.00601 0.00582 2.00312 A20 1.94874 0.00011 0.00000 0.00577 0.00553 1.95428 A21 1.83591 -0.00065 0.00000 -0.01481 -0.01466 1.82124 A22 1.53995 -0.00062 0.00000 -0.02942 -0.02925 1.51069 A23 2.14408 0.00009 0.00000 0.00141 0.00147 2.14556 A24 1.85991 -0.00012 0.00000 -0.00319 -0.00336 1.85656 A25 2.27852 0.00002 0.00000 0.00204 0.00212 2.28064 A26 2.14400 0.00025 0.00000 0.00108 0.00117 2.14517 A27 1.85585 0.00001 0.00000 0.00034 0.00012 1.85597 A28 2.28319 -0.00027 0.00000 -0.00153 -0.00143 2.28177 A29 1.93103 -0.00013 0.00000 0.00196 0.00193 1.93296 A30 1.66707 0.00009 0.00000 -0.00640 -0.00629 1.66079 A31 1.92173 -0.00020 0.00000 -0.00942 -0.01015 1.91158 A32 1.30335 0.00014 0.00000 0.01091 0.01160 1.31495 A33 1.99645 0.00004 0.00000 0.02082 0.02052 2.01697 A34 1.76275 -0.00035 0.00000 -0.03608 -0.03645 1.72630 A35 2.09548 -0.00015 0.00000 -0.00368 -0.00380 2.09168 A36 1.87928 -0.00003 0.00000 0.00198 0.00184 1.88112 A37 2.19641 0.00024 0.00000 0.00416 0.00446 2.20087 A38 1.65301 -0.00016 0.00000 0.01125 0.01134 1.66435 A39 1.89261 -0.00012 0.00000 0.00702 0.00645 1.89906 A40 1.32351 0.00000 0.00000 0.00178 0.00195 1.32545 A41 1.68713 -0.00050 0.00000 0.02130 0.02101 1.70814 A42 2.04767 0.00029 0.00000 -0.02117 -0.02120 2.02647 A43 1.88083 0.00031 0.00000 0.00143 0.00132 1.88215 A44 2.09234 -0.00010 0.00000 -0.00377 -0.00383 2.08851 A45 2.20042 -0.00006 0.00000 0.00208 0.00230 2.20272 A46 3.15508 -0.00038 0.00000 -0.00199 -0.00199 3.15309 A47 3.14975 0.00015 0.00000 0.00292 0.00292 3.15267 A48 3.15348 0.00012 0.00000 0.00305 0.00305 3.15653 A49 3.12520 -0.00002 0.00000 0.00080 0.00080 3.12599 D1 -0.00805 -0.00009 0.00000 0.00676 0.00671 -0.00134 D2 2.92996 0.00012 0.00000 0.01652 0.01629 2.94626 D3 -2.95434 -0.00019 0.00000 0.00286 0.00305 -2.95129 D4 -0.01633 0.00001 0.00000 0.01262 0.01264 -0.00369 D5 2.72900 0.00010 0.00000 0.01351 0.01364 2.74263 D6 0.05622 -0.00002 0.00000 0.00840 0.00827 0.06450 D7 -1.91283 0.00008 0.00000 0.01260 0.01275 -1.90008 D8 -1.46511 0.00002 0.00000 0.00610 0.00567 -1.45944 D9 -0.60808 0.00019 0.00000 0.01762 0.01749 -0.59059 D10 3.00233 0.00007 0.00000 0.01252 0.01213 3.01446 D11 1.03328 0.00017 0.00000 0.01671 0.01661 1.04989 D12 1.48100 0.00011 0.00000 0.01021 0.00953 1.49053 D13 0.57948 -0.00019 0.00000 0.00373 0.00385 0.58333 D14 -3.02613 0.00031 0.00000 0.01066 0.01087 -3.01527 D15 -1.03990 -0.00027 0.00000 -0.00499 -0.00481 -1.04471 D16 -1.46579 -0.00033 0.00000 -0.01337 -0.01298 -1.47877 D17 -2.76569 0.00003 0.00000 0.01367 0.01360 -2.75209 D18 -0.08812 0.00053 0.00000 0.02060 0.02062 -0.06750 D19 1.89812 -0.00005 0.00000 0.00495 0.00494 1.90306 D20 1.47222 -0.00011 0.00000 -0.00343 -0.00323 1.46899 D21 -2.76153 -0.00047 0.00000 -0.06391 -0.06383 -2.82535 D22 -0.82227 -0.00051 0.00000 -0.06680 -0.06689 -0.88916 D23 1.34914 -0.00020 0.00000 -0.06096 -0.06075 1.28839 D24 -2.99479 -0.00024 0.00000 -0.06386 -0.06382 -3.05861 D25 2.87714 0.00073 0.00000 -0.03400 -0.03431 2.84282 D26 0.94860 0.00049 0.00000 -0.04139 -0.04163 0.90697 D27 -1.23365 0.00043 0.00000 -0.03698 -0.03717 -1.27082 D28 3.12100 0.00019 0.00000 -0.04437 -0.04449 3.07651 D29 -3.02012 -0.00023 0.00000 0.01394 0.01366 -3.00647 D30 0.15699 -0.00012 0.00000 0.00696 0.00672 0.16370 D31 1.91165 -0.00028 0.00000 -0.03926 -0.03987 1.87178 D32 1.62807 -0.00043 0.00000 -0.06327 -0.06322 1.56485 D33 -2.74157 -0.00030 0.00000 -0.03320 -0.03324 -2.77481 D34 -0.06332 -0.00010 0.00000 -0.02712 -0.02696 -0.09028 D35 -1.19067 -0.00017 0.00000 -0.04695 -0.04752 -1.23818 D36 -1.47425 -0.00031 0.00000 -0.07096 -0.07086 -1.54512 D37 0.43930 -0.00018 0.00000 -0.04089 -0.04089 0.39841 D38 3.11755 0.00002 0.00000 -0.03481 -0.03461 3.08294 D39 2.97317 0.00034 0.00000 0.02058 0.02085 2.99402 D40 -0.18454 0.00027 0.00000 0.01414 0.01432 -0.17022 D41 -1.79859 -0.00017 0.00000 -0.04364 -0.04319 -1.84178 D42 -1.47555 0.00032 0.00000 -0.05474 -0.05457 -1.53011 D43 0.14009 -0.00029 0.00000 -0.03159 -0.03167 0.10842 D44 2.82431 -0.00002 0.00000 -0.03132 -0.03125 2.79306 D45 1.32511 -0.00025 0.00000 -0.05075 -0.05039 1.27472 D46 1.64815 0.00024 0.00000 -0.06185 -0.06177 1.58638 D47 -3.01939 -0.00037 0.00000 -0.03870 -0.03888 -3.05827 D48 -0.33517 -0.00010 0.00000 -0.03843 -0.03846 -0.37363 D49 -0.07344 0.00013 0.00000 0.06179 0.06187 -0.01157 D50 -0.49564 0.00010 0.00000 0.05415 0.05440 -0.44124 D51 -1.84325 0.00023 0.00000 0.04578 0.04596 -1.79729 D52 1.79185 -0.00005 0.00000 0.04747 0.04759 1.83944 D53 0.37503 0.00009 0.00000 0.04992 0.04944 0.42447 D54 -0.04718 0.00006 0.00000 0.04228 0.04197 -0.00520 D55 -1.39478 0.00019 0.00000 0.03391 0.03354 -1.36125 D56 2.24032 -0.00010 0.00000 0.03560 0.03516 2.27548 D57 1.72337 0.00014 0.00000 0.05150 0.05138 1.77475 D58 1.30116 0.00011 0.00000 0.04386 0.04391 1.34508 D59 -0.04644 0.00024 0.00000 0.03549 0.03547 -0.01097 D60 -2.69453 -0.00005 0.00000 0.03718 0.03710 -2.65743 D61 -1.91569 0.00021 0.00000 0.05533 0.05530 -1.86039 D62 -2.33789 0.00018 0.00000 0.04769 0.04783 -2.29006 D63 2.59768 0.00031 0.00000 0.03932 0.03939 2.63707 D64 -0.05040 0.00003 0.00000 0.04101 0.04102 -0.00938 Item Value Threshold Converged? Maximum Force 0.001534 0.000450 NO RMS Force 0.000315 0.000300 NO Maximum Displacement 0.210760 0.001800 NO RMS Displacement 0.043745 0.001200 NO Predicted change in Energy=-1.659093D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.700366 -1.140342 0.479325 2 1 0 1.210938 -1.692744 1.243285 3 6 0 -0.683860 -1.134808 0.470696 4 1 0 -1.207621 -1.684348 1.227819 5 6 0 1.426964 -0.284163 -0.321109 6 1 0 1.063585 -0.002870 -1.290160 7 6 0 -1.396732 -0.271078 -0.334444 8 1 0 -1.018605 0.016709 -1.295097 9 6 0 -2.815310 -0.188930 -0.201074 10 7 0 -3.946389 -0.131685 -0.075065 11 6 0 2.844991 -0.208965 -0.172584 12 7 0 3.974758 -0.156055 -0.033760 13 6 0 1.173128 2.432814 -0.760245 14 6 0 -1.118519 2.466732 -0.735898 15 8 0 0.024586 2.773874 -1.469962 16 8 0 -2.207871 2.798631 -1.069985 17 8 0 2.265440 2.721531 -1.123343 18 6 0 0.716671 1.651248 0.429802 19 1 0 1.349222 1.566848 1.283277 20 6 0 -0.660907 1.664298 0.438533 21 1 0 -1.285340 1.583938 1.297473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072132 0.000000 3 C 1.384264 2.120955 0.000000 4 H 2.120518 2.418623 1.072173 0.000000 5 C 1.379014 2.116151 2.409591 3.361655 0.000000 6 H 2.134677 3.048890 2.726804 3.784965 1.072488 7 C 2.411567 3.363080 1.379299 2.115127 2.823757 8 H 2.728040 3.786354 2.134495 3.048677 2.649525 9 C 3.705145 4.534126 2.426733 2.619670 4.245039 10 N 4.787177 5.547339 3.456617 3.407216 5.381143 11 C 2.427317 2.622292 3.704563 4.534484 1.427766 12 N 3.457415 3.410419 4.786978 5.548361 2.567146 13 C 3.811493 4.586479 4.206131 5.154743 2.763917 14 C 4.218541 5.161858 3.823073 4.592993 3.770803 15 O 4.424645 5.359088 4.421068 5.354634 3.555013 16 O 5.135534 6.100158 4.490907 5.135904 4.824568 17 O 4.464534 5.118469 5.109861 6.082918 3.221929 18 C 2.792076 3.476828 3.118535 3.932674 2.194128 19 H 2.897625 3.262769 3.477450 4.136520 2.450784 20 C 3.117809 3.926978 2.799385 3.483575 2.955124 21 H 3.469019 4.119585 2.904637 3.269952 3.669632 6 7 8 9 10 6 H 0.000000 7 C 2.653015 0.000000 8 H 2.082288 1.071754 0.000000 9 C 4.033182 1.427200 2.113604 0.000000 10 N 5.156830 2.566605 3.175283 1.139516 0.000000 11 C 2.113021 4.245264 4.029683 5.660408 6.792520 12 N 3.174419 5.381128 5.153106 6.792208 7.921292 13 C 2.495068 3.754532 3.305649 4.805606 5.766765 14 C 3.341814 2.781038 2.515015 3.196510 3.896835 15 O 2.970212 3.547010 2.953097 4.295730 5.114358 16 O 4.312692 3.259154 3.033829 3.170097 3.549517 17 O 2.982389 4.794745 4.257994 5.927511 6.915675 18 C 2.411374 2.957343 2.942477 4.032263 5.017755 19 H 3.027900 3.679030 3.828518 4.757035 5.724824 20 C 2.956637 2.210116 2.418258 2.912903 3.779383 21 H 3.838132 2.473186 3.041180 2.780200 3.450856 11 12 13 14 15 11 C 0.000000 12 N 1.139493 0.000000 13 C 3.181111 3.883189 0.000000 14 C 4.815194 5.771783 2.292027 0.000000 15 O 4.305253 5.123575 1.392540 1.392795 0.000000 16 O 5.948309 6.930284 3.414808 1.186785 2.268140 17 O 3.134905 3.519867 1.186737 3.415585 2.268107 18 C 2.890157 3.754513 1.495129 2.322023 2.312655 19 H 2.740505 3.405352 2.226407 3.313096 3.285103 20 C 4.021678 5.002613 2.321932 1.494188 2.311583 21 H 4.736581 5.698104 3.316452 2.223005 3.284898 16 17 18 19 20 16 O 0.000000 17 O 4.474294 0.000000 18 C 3.481206 2.440585 0.000000 19 H 4.439374 2.822157 1.065676 0.000000 20 C 2.440377 3.481481 1.377667 2.182592 0.000000 21 H 2.816275 4.445504 2.182986 2.634656 1.064966 21 21 H 0.000000 Stoichiometry C10H6N2O3 Framework group C1[X(C10H6N2O3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.699195 -2.182920 0.079556 2 1 0 1.216134 -2.948964 0.623080 3 6 0 -0.685045 -2.186889 0.072439 4 1 0 -1.202439 -2.956976 0.609864 5 6 0 1.416750 -1.106996 -0.399174 6 1 0 1.048798 -0.529511 -1.224615 7 6 0 -1.406979 -1.114778 -0.409074 8 1 0 -1.033489 -0.527447 -1.224060 9 6 0 -2.825885 -1.092682 -0.257029 10 7 0 -3.957112 -1.089255 -0.119876 11 6 0 2.834435 -1.071793 -0.233511 12 7 0 3.964036 -1.057022 -0.084415 13 6 0 1.139148 1.603076 0.067388 14 6 0 -1.152640 1.607379 0.100183 15 8 0 -0.013841 2.146091 -0.493789 16 8 0 -2.245501 2.020299 -0.108652 17 8 0 2.228165 2.003493 -0.181719 18 6 0 0.691995 0.473581 0.938998 19 1 0 1.327195 0.122172 1.719190 20 6 0 -0.685619 0.471143 0.950745 21 1 0 -1.307379 0.110880 1.736733 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9452122 0.5352004 0.3621871 Standard basis: 3-21G (6D, 7F) There are 147 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 147 basis functions, 243 primitive gaussians, 147 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 916.1160236466 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 147 RedAO= T NBF= 147 NBsUse= 147 1.00D-06 NBFU= 147 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=60876700. SCF Done: E(RHF) = -711.541203697 A.U. after 15 cycles Convg = 0.5137D-08 -V/T = 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000672323 -0.000178099 -0.000563354 2 1 -0.000039460 0.000115931 0.000026490 3 6 0.000075322 0.000168075 -0.000026470 4 1 0.000063019 0.000031424 -0.000000480 5 6 0.000270769 -0.000337587 -0.000471941 6 1 0.000220524 -0.000141914 0.000544090 7 6 0.000526160 -0.000309634 0.000439651 8 1 -0.000195927 0.000292252 0.000063923 9 6 0.000037272 -0.000026965 -0.000082581 10 7 -0.000052667 0.000079565 -0.000004805 11 6 0.000045369 -0.000401330 -0.000059578 12 7 -0.000052750 -0.000020128 0.000009773 13 6 -0.000944437 0.000146147 0.000218811 14 6 0.000459494 -0.000506147 0.000050882 15 8 0.000302316 0.000323443 -0.000659745 16 8 -0.000188227 -0.000074091 -0.000108374 17 8 0.000286803 0.000239987 -0.000132656 18 6 0.001996016 0.000357807 0.000697382 19 1 -0.000413645 0.000242426 -0.000242941 20 6 -0.001884903 0.000270027 0.000085445 21 1 0.000161275 -0.000271192 0.000216476 ------------------------------------------------------------------- Cartesian Forces: Max 0.001996016 RMS 0.000462094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001154891 RMS 0.000205715 Search for a saddle point. Step number 17 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05378 0.00073 0.00541 0.00560 0.00843 Eigenvalues --- 0.00941 0.01259 0.01529 0.01668 0.01896 Eigenvalues --- 0.02030 0.02359 0.02769 0.03055 0.03533 Eigenvalues --- 0.03688 0.04107 0.04399 0.04928 0.07025 Eigenvalues --- 0.07069 0.07629 0.08484 0.09097 0.09465 Eigenvalues --- 0.10013 0.10720 0.11376 0.11588 0.14540 Eigenvalues --- 0.14916 0.15467 0.15545 0.16004 0.17462 Eigenvalues --- 0.19509 0.21304 0.22388 0.23144 0.24729 Eigenvalues --- 0.26462 0.28161 0.29921 0.30081 0.32080 Eigenvalues --- 0.33144 0.35229 0.40162 0.40351 0.41060 Eigenvalues --- 0.47485 0.49657 0.50373 0.64366 0.67228 Eigenvalues --- 1.44108 1.44198 Eigenvectors required to have negative eigenvalues: R13 R8 R14 R9 D17 1 0.47547 0.43220 0.28912 0.25885 -0.19512 D5 R15 A20 D13 D9 1 0.19089 0.17795 -0.16916 -0.16317 0.15934 RFO step: Lambda0=1.014087955D-06 Lambda=-2.57006044D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05044631 RMS(Int)= 0.00112023 Iteration 2 RMS(Cart)= 0.00174609 RMS(Int)= 0.00020621 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00020621 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02604 -0.00006 0.00000 -0.00002 -0.00002 2.02602 R2 2.61588 -0.00034 0.00000 -0.00132 -0.00102 2.61486 R3 2.60596 0.00006 0.00000 0.00098 0.00110 2.60706 R4 2.02611 -0.00005 0.00000 -0.00031 -0.00031 2.02580 R5 2.60650 -0.00039 0.00000 -0.00125 -0.00106 2.60544 R6 2.02671 -0.00055 0.00000 -0.00401 -0.00407 2.02264 R7 2.69809 -0.00003 0.00000 -0.00234 -0.00234 2.69575 R8 4.14630 0.00045 0.00000 0.06776 0.06761 4.21392 R9 4.63131 0.00040 0.00000 0.09396 0.09407 4.72538 R10 4.55684 0.00010 0.00000 0.02864 0.02876 4.58560 R11 2.02532 0.00002 0.00000 0.00077 0.00083 2.02615 R12 2.69702 0.00001 0.00000 0.00255 0.00255 2.69957 R13 4.17651 -0.00010 0.00000 -0.06716 -0.06767 4.10885 R14 4.67364 -0.00004 0.00000 -0.08081 -0.08059 4.59305 R15 4.56985 -0.00020 0.00000 -0.05263 -0.05259 4.51725 R16 2.15337 0.00006 0.00000 -0.00010 -0.00010 2.15328 R17 2.15333 -0.00005 0.00000 0.00005 0.00005 2.15338 R18 2.63152 0.00010 0.00000 0.00200 0.00224 2.63375 R19 2.24261 0.00036 0.00000 0.00088 0.00088 2.24349 R20 2.82538 0.00026 0.00000 -0.00407 -0.00415 2.82123 R21 2.63200 0.00037 0.00000 -0.00166 -0.00145 2.63055 R22 2.24270 0.00018 0.00000 0.00085 0.00085 2.24355 R23 2.82361 0.00000 0.00000 0.00231 0.00222 2.82582 R24 2.01384 -0.00049 0.00000 -0.00412 -0.00426 2.00957 R25 2.60341 0.00115 0.00000 0.00625 0.00567 2.60908 R26 2.01249 0.00008 0.00000 0.00027 0.00022 2.01271 A1 2.07454 -0.00015 0.00000 -0.00629 -0.00602 2.06852 A2 2.07438 -0.00016 0.00000 -0.00730 -0.00711 2.06727 A3 2.11856 0.00031 0.00000 0.01187 0.01138 2.12994 A4 2.07378 -0.00003 0.00000 -0.00304 -0.00286 2.07092 A5 2.12112 -0.00001 0.00000 0.00158 0.00118 2.12230 A6 2.07224 0.00004 0.00000 0.00061 0.00083 2.07308 A7 2.10456 0.00007 0.00000 0.00075 0.00053 2.10509 A8 2.08935 -0.00005 0.00000 -0.00098 -0.00063 2.08872 A9 1.75020 -0.00002 0.00000 -0.00980 -0.01008 1.74011 A10 1.64309 0.00016 0.00000 -0.01606 -0.01610 1.62699 A11 2.00059 -0.00011 0.00000 0.00343 0.00328 2.00388 A12 1.96347 -0.00025 0.00000 -0.02240 -0.02248 1.94099 A13 1.81260 0.00026 0.00000 0.01929 0.01932 1.83193 A14 1.49435 0.00028 0.00000 0.03407 0.03395 1.52830 A15 2.10485 0.00016 0.00000 0.00122 0.00090 2.10574 A16 2.08887 0.00010 0.00000 -0.00061 -0.00031 2.08856 A17 1.74379 0.00016 0.00000 0.01991 0.01956 1.76336 A18 1.63207 0.00006 0.00000 0.03430 0.03433 1.66640 A19 2.00312 -0.00024 0.00000 -0.00639 -0.00648 1.99664 A20 1.95428 -0.00003 0.00000 0.00504 0.00467 1.95894 A21 1.82124 -0.00017 0.00000 -0.01167 -0.01159 1.80965 A22 1.51069 -0.00008 0.00000 -0.02966 -0.02967 1.48102 A23 2.14556 -0.00029 0.00000 -0.00286 -0.00272 2.14283 A24 1.85656 0.00032 0.00000 0.00129 0.00092 1.85748 A25 2.28064 -0.00004 0.00000 0.00196 0.00210 2.28274 A26 2.14517 -0.00013 0.00000 -0.00043 -0.00030 2.14487 A27 1.85597 0.00032 0.00000 0.00398 0.00359 1.85956 A28 2.28177 -0.00018 0.00000 -0.00392 -0.00379 2.27798 A29 1.93296 -0.00021 0.00000 -0.00210 -0.00215 1.93081 A30 1.66079 0.00026 0.00000 0.00194 0.00213 1.66292 A31 1.91158 -0.00027 0.00000 -0.02503 -0.02539 1.88620 A32 1.31495 0.00018 0.00000 0.01247 0.01253 1.32748 A33 2.01697 -0.00008 0.00000 0.01927 0.01916 2.03614 A34 1.72630 -0.00005 0.00000 -0.03244 -0.03248 1.69382 A35 2.09168 0.00016 0.00000 0.00016 0.00031 2.09199 A36 1.88112 -0.00027 0.00000 0.00024 0.00005 1.88117 A37 2.20087 0.00007 0.00000 0.00081 0.00085 2.20172 A38 1.66435 -0.00001 0.00000 -0.01337 -0.01297 1.65137 A39 1.89906 -0.00001 0.00000 0.03095 0.03043 1.92950 A40 1.32545 -0.00014 0.00000 -0.03371 -0.03329 1.29216 A41 1.70814 0.00005 0.00000 0.04634 0.04612 1.75425 A42 2.02647 0.00004 0.00000 -0.01281 -0.01300 2.01347 A43 1.88215 -0.00016 0.00000 -0.00313 -0.00321 1.87894 A44 2.08851 0.00039 0.00000 0.00910 0.00913 2.09763 A45 2.20272 -0.00019 0.00000 -0.00858 -0.00853 2.19419 A46 3.15309 -0.00017 0.00000 -0.00089 -0.00089 3.15220 A47 3.15267 0.00005 0.00000 0.00160 0.00160 3.15426 A48 3.15653 0.00002 0.00000 0.00025 0.00025 3.15678 A49 3.12599 -0.00002 0.00000 0.00216 0.00216 3.12816 D1 -0.00134 -0.00004 0.00000 0.00328 0.00341 0.00207 D2 2.94626 0.00002 0.00000 -0.00175 -0.00151 2.94474 D3 -2.95129 -0.00004 0.00000 0.01453 0.01461 -2.93668 D4 -0.00369 0.00002 0.00000 0.00950 0.00969 0.00599 D5 2.74263 0.00003 0.00000 0.01755 0.01761 2.76024 D6 0.06450 0.00027 0.00000 0.00880 0.00886 0.07335 D7 -1.90008 -0.00002 0.00000 -0.00772 -0.00764 -1.90772 D8 -1.45944 -0.00014 0.00000 -0.02129 -0.02108 -1.48052 D9 -0.59059 0.00003 0.00000 0.00641 0.00653 -0.58406 D10 3.01446 0.00026 0.00000 -0.00234 -0.00222 3.01224 D11 1.04989 -0.00002 0.00000 -0.01886 -0.01872 1.03117 D12 1.49053 -0.00014 0.00000 -0.03243 -0.03216 1.45836 D13 0.58333 -0.00005 0.00000 0.02060 0.02061 0.60394 D14 -3.01527 -0.00006 0.00000 0.00453 0.00447 -3.01080 D15 -1.04471 -0.00011 0.00000 0.00371 0.00367 -1.04104 D16 -1.47877 -0.00011 0.00000 -0.01017 -0.01027 -1.48904 D17 -2.75209 0.00000 0.00000 0.01518 0.01528 -2.73681 D18 -0.06750 -0.00001 0.00000 -0.00089 -0.00086 -0.06836 D19 1.90306 -0.00006 0.00000 -0.00171 -0.00166 1.90139 D20 1.46899 -0.00006 0.00000 -0.01559 -0.01560 1.45339 D21 -2.82535 0.00052 0.00000 -0.02152 -0.02101 -2.84637 D22 -0.88916 0.00027 0.00000 -0.02627 -0.02588 -0.91504 D23 1.28839 0.00048 0.00000 -0.02379 -0.02349 1.26490 D24 -3.05861 0.00023 0.00000 -0.02853 -0.02835 -3.08695 D25 2.84282 -0.00020 0.00000 -0.05151 -0.05195 2.79088 D26 0.90697 -0.00002 0.00000 -0.04991 -0.05006 0.85691 D27 -1.27082 -0.00008 0.00000 -0.04814 -0.04847 -1.31930 D28 3.07651 0.00010 0.00000 -0.04655 -0.04659 3.02992 D29 -3.00647 -0.00006 0.00000 0.02729 0.02715 -2.97932 D30 0.16370 0.00003 0.00000 0.01460 0.01456 0.17827 D31 1.87178 -0.00040 0.00000 -0.06386 -0.06423 1.80755 D32 1.56485 -0.00008 0.00000 -0.06899 -0.06893 1.49591 D33 -2.77481 -0.00009 0.00000 -0.04034 -0.04037 -2.81518 D34 -0.09028 -0.00014 0.00000 -0.03775 -0.03779 -0.12807 D35 -1.23818 -0.00029 0.00000 -0.07779 -0.07810 -1.31628 D36 -1.54512 0.00003 0.00000 -0.08291 -0.08280 -1.62792 D37 0.39841 0.00002 0.00000 -0.05427 -0.05423 0.34418 D38 3.08294 -0.00003 0.00000 -0.05168 -0.05165 3.03129 D39 2.99402 -0.00001 0.00000 0.02746 0.02760 3.02162 D40 -0.17022 0.00006 0.00000 0.01192 0.01205 -0.15817 D41 -1.84178 -0.00008 0.00000 -0.06345 -0.06305 -1.90483 D42 -1.53011 -0.00019 0.00000 -0.07625 -0.07660 -1.60671 D43 0.10842 -0.00014 0.00000 -0.03601 -0.03605 0.07237 D44 2.79306 -0.00014 0.00000 -0.04387 -0.04391 2.74915 D45 1.27472 -0.00001 0.00000 -0.08059 -0.08016 1.19456 D46 1.58638 -0.00011 0.00000 -0.09339 -0.09370 1.49268 D47 -3.05827 -0.00006 0.00000 -0.05315 -0.05315 -3.11142 D48 -0.37363 -0.00006 0.00000 -0.06102 -0.06102 -0.43465 D49 -0.01157 0.00001 0.00000 0.04858 0.04859 0.03703 D50 -0.44124 -0.00005 0.00000 0.03067 0.03044 -0.41080 D51 -1.79729 0.00010 0.00000 0.05252 0.05241 -1.74488 D52 1.83944 -0.00010 0.00000 0.05496 0.05479 1.89423 D53 0.42447 -0.00007 0.00000 0.03709 0.03730 0.46177 D54 -0.00520 -0.00013 0.00000 0.01917 0.01915 0.01395 D55 -1.36125 0.00001 0.00000 0.04102 0.04112 -1.32013 D56 2.27548 -0.00018 0.00000 0.04347 0.04350 2.31898 D57 1.77475 0.00008 0.00000 0.04074 0.04084 1.81559 D58 1.34508 0.00002 0.00000 0.02282 0.02269 1.36777 D59 -0.01097 0.00017 0.00000 0.04467 0.04465 0.03368 D60 -2.65743 -0.00003 0.00000 0.04711 0.04704 -2.61039 D61 -1.86039 0.00005 0.00000 0.04330 0.04342 -1.81697 D62 -2.29006 -0.00001 0.00000 0.02538 0.02528 -2.26479 D63 2.63707 0.00013 0.00000 0.04723 0.04724 2.68431 D64 -0.00938 -0.00006 0.00000 0.04967 0.04962 0.04024 Item Value Threshold Converged? Maximum Force 0.001155 0.000450 NO RMS Force 0.000206 0.000300 YES Maximum Displacement 0.241819 0.001800 NO RMS Displacement 0.050305 0.001200 NO Predicted change in Energy=-1.477794D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701394 -1.147191 0.453270 2 1 0 1.217250 -1.710192 1.205845 3 6 0 -0.682118 -1.131767 0.472007 4 1 0 -1.192000 -1.680978 1.238553 5 6 0 1.432152 -0.287745 -0.340853 6 1 0 1.060295 0.020921 -1.295873 7 6 0 -1.405497 -0.257265 -0.310864 8 1 0 -1.055249 0.022215 -1.284938 9 6 0 -2.821110 -0.163643 -0.143448 10 7 0 -3.948117 -0.095026 0.009933 11 6 0 2.851317 -0.235880 -0.205713 12 7 0 3.983435 -0.204963 -0.079791 13 6 0 1.186663 2.472466 -0.708030 14 6 0 -1.101693 2.418529 -0.795598 15 8 0 0.061682 2.764796 -1.477070 16 8 0 -2.187197 2.681813 -1.197951 17 8 0 2.279835 2.824822 -1.008485 18 6 0 0.706500 1.665732 0.452777 19 1 0 1.312475 1.575946 1.322026 20 6 0 -0.673684 1.656223 0.417581 21 1 0 -1.316837 1.591824 1.264106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072123 0.000000 3 C 1.383725 2.116765 0.000000 4 H 2.118145 2.409650 1.072010 0.000000 5 C 1.379596 2.112300 2.417282 3.364788 0.000000 6 H 2.133728 3.046306 2.736804 3.793759 1.070334 7 C 2.411402 3.360090 1.378739 2.115002 2.837971 8 H 2.733984 3.790710 2.134891 3.047552 2.678532 9 C 3.705600 4.529984 2.427208 2.620349 4.259648 10 N 4.787646 5.542561 3.457614 3.408948 5.395135 11 C 2.426297 2.614626 3.707706 4.530191 1.426528 12 N 3.455972 3.401522 4.788615 5.540919 2.565941 13 C 3.832234 4.599834 4.227922 5.167042 2.795325 14 C 4.186305 5.140973 3.793081 4.577322 3.735114 15 O 4.408978 5.344052 4.419881 5.358287 3.533721 16 O 5.072648 6.054601 4.426897 5.095185 4.759472 17 O 4.517200 5.157392 5.159421 6.115967 3.294294 18 C 2.812928 3.496404 3.123241 3.927113 2.229908 19 H 2.922949 3.289569 3.468810 4.109369 2.500566 20 C 3.122698 3.940779 2.788534 3.475565 2.964587 21 H 3.497559 4.162728 2.906585 3.275282 3.696703 6 7 8 9 10 6 H 0.000000 7 C 2.669787 0.000000 8 H 2.115573 1.072195 0.000000 9 C 4.053079 1.428549 2.110878 0.000000 10 N 5.177139 2.567908 3.171612 1.139464 0.000000 11 C 2.112381 4.258166 4.061108 5.673229 6.804311 12 N 3.174055 5.394137 5.185781 6.804968 7.932821 13 C 2.524203 3.785295 3.370863 4.830121 5.785625 14 C 3.266955 2.736262 2.446207 3.170064 3.881877 15 O 2.925562 3.556051 2.967524 4.320277 5.144730 16 O 4.199540 3.167989 2.891770 3.100071 3.502950 17 O 3.071112 4.854647 4.365067 5.974851 6.953422 18 C 2.426593 2.956619 2.970616 4.018225 4.996183 19 H 3.055338 3.662562 3.849215 4.718083 5.673409 20 C 2.935442 2.174308 2.390427 2.870209 3.735634 21 H 3.830403 2.430539 3.004950 2.706605 3.367796 11 12 13 14 15 11 C 0.000000 12 N 1.139518 0.000000 13 C 3.218467 3.922402 0.000000 14 C 4.797931 5.766595 2.290666 0.000000 15 O 4.289811 5.113903 1.393723 1.392030 0.000000 16 O 5.906276 6.903655 3.415667 1.187234 2.267653 17 O 3.215421 3.597822 1.187204 3.412496 2.267902 18 C 2.941085 3.810700 1.492933 2.322650 2.312583 19 H 2.825727 3.502963 2.222769 3.320013 3.288280 20 C 4.048973 5.039856 2.322530 1.495361 2.315038 21 H 4.782717 5.755639 3.306412 2.229822 3.284848 16 17 18 19 20 16 O 0.000000 17 O 4.473335 0.000000 18 C 3.482930 2.440115 0.000000 19 H 4.452070 2.815450 1.063419 0.000000 20 C 2.439774 3.481747 1.380666 2.183871 0.000000 21 H 2.829722 4.429560 2.181195 2.629998 1.065081 21 21 H 0.000000 Stoichiometry C10H6N2O3 Framework group C1[X(C10H6N2O3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.667016 -2.187411 0.049438 2 1 0 1.179129 -2.967151 0.577825 3 6 0 -0.716480 -2.173481 0.070430 4 1 0 -1.230085 -2.940693 0.615224 5 6 0 1.402593 -1.118813 -0.419935 6 1 0 1.034137 -0.514019 -1.222481 7 6 0 -1.435004 -1.088581 -0.385236 8 1 0 -1.081411 -0.508010 -1.214400 9 6 0 -2.850710 -1.049108 -0.198230 10 7 0 -3.977861 -1.029832 -0.032283 11 6 0 2.821583 -1.119475 -0.273473 12 7 0 3.953480 -1.135798 -0.142920 13 6 0 1.167180 1.611122 0.133129 14 6 0 -1.121118 1.597737 0.029859 15 8 0 0.045090 2.142778 -0.499894 16 8 0 -2.204739 1.982158 -0.265964 17 8 0 2.262259 2.037899 -0.034555 18 6 0 0.681459 0.471743 0.966639 19 1 0 1.284971 0.100908 1.759807 20 6 0 -0.698657 0.479684 0.928519 21 1 0 -1.344121 0.145193 1.706907 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9451770 0.5337730 0.3617974 Standard basis: 3-21G (6D, 7F) There are 147 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 147 basis functions, 243 primitive gaussians, 147 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 915.8217139415 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 147 RedAO= T NBF= 147 NBsUse= 147 1.00D-06 NBFU= 147 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=60876700. SCF Done: E(RHF) = -711.540933902 A.U. after 14 cycles Convg = 0.5633D-08 -V/T = 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000996924 0.000768804 0.001192814 2 1 0.000042811 -0.000371379 -0.000079677 3 6 0.001039005 -0.000108614 -0.000060144 4 1 -0.000077102 -0.000143856 -0.000014684 5 6 -0.002192306 -0.000264874 0.001018491 6 1 -0.000425338 0.000877353 -0.000933376 7 6 -0.000356600 -0.000468679 -0.001769902 8 1 0.000182309 -0.001188837 0.000144937 9 6 -0.000097163 -0.000473708 -0.000011446 10 7 0.000206334 -0.000122809 0.000079754 11 6 -0.000106468 0.000316961 0.000058480 12 7 0.000222326 0.000254255 0.000014212 13 6 0.001454927 -0.000333426 -0.000317248 14 6 -0.000105876 0.001630843 -0.000263071 15 8 -0.000735229 -0.000309369 0.000441961 16 8 0.000253000 0.000468414 0.000163588 17 8 -0.000385174 -0.000722553 0.000116894 18 6 -0.001741903 -0.000580542 -0.001823176 19 1 0.000764899 -0.000512145 0.000976828 20 6 0.001397759 0.000829381 0.001112243 21 1 -0.000337134 0.000454781 -0.000047477 ------------------------------------------------------------------- Cartesian Forces: Max 0.002192306 RMS 0.000767167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001232016 RMS 0.000445351 Search for a saddle point. Step number 18 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05388 0.00158 0.00437 0.00562 0.00899 Eigenvalues --- 0.01174 0.01408 0.01620 0.01703 0.01973 Eigenvalues --- 0.02072 0.02355 0.02766 0.03030 0.03561 Eigenvalues --- 0.03686 0.04332 0.04623 0.04908 0.07047 Eigenvalues --- 0.07118 0.07653 0.08512 0.09105 0.09525 Eigenvalues --- 0.10024 0.10869 0.11380 0.11593 0.14572 Eigenvalues --- 0.14939 0.15475 0.15543 0.16004 0.17491 Eigenvalues --- 0.19510 0.21306 0.22452 0.23155 0.24747 Eigenvalues --- 0.26484 0.28165 0.29930 0.30101 0.32076 Eigenvalues --- 0.33267 0.35279 0.40170 0.40353 0.41086 Eigenvalues --- 0.47523 0.49644 0.50524 0.64370 0.67233 Eigenvalues --- 1.44110 1.44199 Eigenvectors required to have negative eigenvalues: R8 R13 R9 R14 D17 1 -0.46042 -0.44672 -0.27246 -0.25758 0.19451 D5 R10 A20 D13 A12 1 -0.18630 -0.17545 0.16380 0.16227 0.16022 RFO step: Lambda0=1.945127484D-08 Lambda=-5.65199684D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02973222 RMS(Int)= 0.00040026 Iteration 2 RMS(Cart)= 0.00061191 RMS(Int)= 0.00007140 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00007140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02602 0.00016 0.00000 -0.00001 -0.00001 2.02601 R2 2.61486 -0.00071 0.00000 -0.00138 -0.00129 2.61357 R3 2.60706 -0.00091 0.00000 -0.00078 -0.00074 2.60632 R4 2.02580 0.00010 0.00000 0.00020 0.00020 2.02600 R5 2.60544 0.00063 0.00000 0.00109 0.00114 2.60658 R6 2.02264 0.00123 0.00000 0.00283 0.00282 2.02545 R7 2.69575 0.00014 0.00000 0.00188 0.00188 2.69763 R8 4.21392 -0.00086 0.00000 -0.04813 -0.04814 4.16577 R9 4.72538 -0.00051 0.00000 -0.05617 -0.05613 4.66925 R10 4.58560 -0.00054 0.00000 -0.02331 -0.02329 4.56231 R11 2.02615 -0.00051 0.00000 -0.00143 -0.00145 2.02471 R12 2.69957 -0.00014 0.00000 -0.00099 -0.00099 2.69857 R13 4.10885 0.00094 0.00000 0.04729 0.04716 4.15600 R14 4.59305 0.00089 0.00000 0.05394 0.05400 4.64706 R15 4.51725 0.00086 0.00000 0.04044 0.04045 4.55771 R16 2.15328 -0.00020 0.00000 0.00007 0.00007 2.15335 R17 2.15338 0.00023 0.00000 -0.00001 -0.00001 2.15336 R18 2.63375 0.00003 0.00000 -0.00154 -0.00144 2.63231 R19 2.24349 -0.00060 0.00000 -0.00049 -0.00049 2.24300 R20 2.82123 -0.00032 0.00000 0.00268 0.00266 2.82389 R21 2.63055 -0.00052 0.00000 0.00076 0.00084 2.63140 R22 2.24355 -0.00018 0.00000 -0.00049 -0.00049 2.24306 R23 2.82582 0.00091 0.00000 -0.00040 -0.00045 2.82538 R24 2.00957 0.00120 0.00000 0.00339 0.00332 2.01289 R25 2.60908 -0.00095 0.00000 -0.00054 -0.00074 2.60834 R26 2.01271 -0.00018 0.00000 0.00004 0.00001 2.01272 A1 2.06852 0.00036 0.00000 0.00506 0.00515 2.07367 A2 2.06727 0.00046 0.00000 0.00515 0.00521 2.07248 A3 2.12994 -0.00078 0.00000 -0.00882 -0.00898 2.12096 A4 2.07092 0.00001 0.00000 0.00251 0.00257 2.07349 A5 2.12230 0.00005 0.00000 -0.00132 -0.00148 2.12082 A6 2.07308 -0.00002 0.00000 -0.00026 -0.00018 2.07290 A7 2.10509 0.00033 0.00000 0.00078 0.00070 2.10579 A8 2.08872 -0.00025 0.00000 -0.00042 -0.00031 2.08841 A9 1.74011 0.00055 0.00000 0.00719 0.00714 1.74725 A10 1.62699 -0.00004 0.00000 0.00685 0.00681 1.63380 A11 2.00388 0.00006 0.00000 -0.00261 -0.00265 2.00123 A12 1.94099 0.00028 0.00000 0.01509 0.01510 1.95609 A13 1.83193 -0.00070 0.00000 -0.01214 -0.01214 1.81979 A14 1.52830 -0.00066 0.00000 -0.01823 -0.01829 1.51002 A15 2.10574 -0.00012 0.00000 -0.00035 -0.00048 2.10526 A16 2.08856 -0.00042 0.00000 -0.00050 -0.00039 2.08817 A17 1.76336 -0.00003 0.00000 -0.01169 -0.01176 1.75160 A18 1.66640 0.00021 0.00000 -0.01914 -0.01911 1.64729 A19 1.99664 0.00033 0.00000 0.00345 0.00344 2.00008 A20 1.95894 -0.00007 0.00000 -0.00183 -0.00192 1.95702 A21 1.80965 0.00042 0.00000 0.00748 0.00750 1.81714 A22 1.48102 0.00026 0.00000 0.01760 0.01757 1.49860 A23 2.14283 0.00041 0.00000 0.00149 0.00153 2.14436 A24 1.85748 -0.00018 0.00000 0.00030 0.00017 1.85765 A25 2.28274 -0.00022 0.00000 -0.00193 -0.00189 2.28085 A26 2.14487 -0.00015 0.00000 -0.00038 -0.00032 2.14454 A27 1.85956 -0.00018 0.00000 -0.00115 -0.00131 1.85825 A28 2.27798 0.00032 0.00000 0.00192 0.00198 2.27996 A29 1.93081 0.00016 0.00000 0.00091 0.00089 1.93170 A30 1.66292 -0.00034 0.00000 -0.00377 -0.00369 1.65923 A31 1.88620 0.00023 0.00000 0.01532 0.01525 1.90145 A32 1.32748 -0.00030 0.00000 -0.00832 -0.00831 1.31917 A33 2.03614 0.00029 0.00000 -0.00575 -0.00578 2.03036 A34 1.69382 -0.00014 0.00000 0.01600 0.01600 1.70982 A35 2.09199 -0.00006 0.00000 0.00076 0.00082 2.09281 A36 1.88117 0.00047 0.00000 -0.00016 -0.00024 1.88093 A37 2.20172 -0.00029 0.00000 -0.00218 -0.00217 2.19956 A38 1.65137 0.00068 0.00000 0.01309 0.01325 1.66462 A39 1.92950 -0.00063 0.00000 -0.02072 -0.02086 1.90864 A40 1.29216 0.00081 0.00000 0.02467 0.02477 1.31693 A41 1.75425 -0.00051 0.00000 -0.02756 -0.02766 1.72660 A42 2.01347 -0.00020 0.00000 0.00612 0.00607 2.01954 A43 1.87894 -0.00023 0.00000 0.00093 0.00091 1.87986 A44 2.09763 -0.00041 0.00000 -0.00542 -0.00539 2.09224 A45 2.19419 0.00057 0.00000 0.00497 0.00497 2.19916 A46 3.15220 0.00030 0.00000 0.00023 0.00023 3.15243 A47 3.15426 -0.00052 0.00000 -0.00183 -0.00183 3.15244 A48 3.15678 0.00014 0.00000 0.00022 0.00022 3.15700 A49 3.12816 -0.00010 0.00000 -0.00161 -0.00161 3.12655 D1 0.00207 0.00011 0.00000 0.00008 0.00014 0.00221 D2 2.94474 0.00029 0.00000 0.00544 0.00556 2.95030 D3 -2.93668 -0.00018 0.00000 -0.00859 -0.00857 -2.94525 D4 0.00599 0.00000 0.00000 -0.00323 -0.00315 0.00285 D5 2.76024 -0.00011 0.00000 -0.01080 -0.01077 2.74947 D6 0.07335 -0.00047 0.00000 -0.00451 -0.00449 0.06887 D7 -1.90772 0.00012 0.00000 0.00559 0.00562 -1.90210 D8 -1.48052 0.00032 0.00000 0.01261 0.01272 -1.46781 D9 -0.58406 0.00017 0.00000 -0.00213 -0.00208 -0.58614 D10 3.01224 -0.00019 0.00000 0.00415 0.00421 3.01645 D11 1.03117 0.00040 0.00000 0.01425 0.01431 1.04548 D12 1.45836 0.00060 0.00000 0.02127 0.02141 1.47977 D13 0.60394 -0.00001 0.00000 -0.01159 -0.01159 0.59235 D14 -3.01080 -0.00043 0.00000 -0.00443 -0.00447 -3.01527 D15 -1.04104 -0.00012 0.00000 -0.00359 -0.00360 -1.04464 D16 -1.48904 -0.00004 0.00000 0.00500 0.00493 -1.48411 D17 -2.73681 0.00018 0.00000 -0.00592 -0.00587 -2.74268 D18 -0.06836 -0.00024 0.00000 0.00125 0.00125 -0.06711 D19 1.90139 0.00007 0.00000 0.00208 0.00212 1.90351 D20 1.45339 0.00015 0.00000 0.01067 0.01065 1.46404 D21 -2.84637 -0.00122 0.00000 0.00458 0.00476 -2.84161 D22 -0.91504 -0.00079 0.00000 0.00636 0.00646 -0.90858 D23 1.26490 -0.00091 0.00000 0.00660 0.00672 1.27163 D24 -3.08695 -0.00049 0.00000 0.00839 0.00843 -3.07853 D25 2.79088 -0.00012 0.00000 0.02756 0.02736 2.81823 D26 0.85691 -0.00001 0.00000 0.02563 0.02561 0.88252 D27 -1.31930 -0.00042 0.00000 0.02501 0.02486 -1.29444 D28 3.02992 -0.00032 0.00000 0.02308 0.02311 3.05303 D29 -2.97932 -0.00005 0.00000 -0.01576 -0.01579 -2.99510 D30 0.17827 -0.00025 0.00000 -0.00716 -0.00716 0.17111 D31 1.80755 0.00072 0.00000 0.03699 0.03691 1.84446 D32 1.49591 0.00015 0.00000 0.03669 0.03672 1.53263 D33 -2.81518 0.00033 0.00000 0.02572 0.02572 -2.78946 D34 -0.12807 0.00050 0.00000 0.02201 0.02199 -0.10607 D35 -1.31628 0.00049 0.00000 0.04649 0.04643 -1.26985 D36 -1.62792 -0.00007 0.00000 0.04619 0.04623 -1.58168 D37 0.34418 0.00011 0.00000 0.03522 0.03523 0.37941 D38 3.03129 0.00028 0.00000 0.03151 0.03151 3.06280 D39 3.02162 0.00021 0.00000 -0.01883 -0.01881 3.00281 D40 -0.15817 -0.00007 0.00000 -0.00910 -0.00908 -0.16726 D41 -1.90483 0.00086 0.00000 0.04002 0.04011 -1.86472 D42 -1.60671 0.00064 0.00000 0.04585 0.04572 -1.56099 D43 0.07237 0.00039 0.00000 0.02298 0.02298 0.09535 D44 2.74915 0.00042 0.00000 0.02559 0.02558 2.77473 D45 1.19456 0.00054 0.00000 0.05069 0.05079 1.24535 D46 1.49268 0.00032 0.00000 0.05651 0.05641 1.54909 D47 -3.11142 0.00007 0.00000 0.03365 0.03367 -3.07776 D48 -0.43465 0.00010 0.00000 0.03625 0.03626 -0.39838 D49 0.03703 -0.00001 0.00000 -0.02200 -0.02198 0.01504 D50 -0.41080 0.00025 0.00000 -0.01062 -0.01075 -0.42155 D51 -1.74488 -0.00043 0.00000 -0.02897 -0.02901 -1.77389 D52 1.89423 -0.00011 0.00000 -0.02813 -0.02819 1.86604 D53 0.46177 0.00022 0.00000 -0.01629 -0.01618 0.44559 D54 0.01395 0.00049 0.00000 -0.00490 -0.00495 0.00900 D55 -1.32013 -0.00019 0.00000 -0.02325 -0.02321 -1.34335 D56 2.31898 0.00013 0.00000 -0.02242 -0.02239 2.29659 D57 1.81559 -0.00011 0.00000 -0.02023 -0.02016 1.79543 D58 1.36777 0.00015 0.00000 -0.00884 -0.00893 1.35884 D59 0.03368 -0.00053 0.00000 -0.02720 -0.02719 0.00650 D60 -2.61039 -0.00021 0.00000 -0.02636 -0.02637 -2.63676 D61 -1.81697 0.00016 0.00000 -0.02320 -0.02313 -1.84010 D62 -2.26479 0.00043 0.00000 -0.01182 -0.01190 -2.27669 D63 2.68431 -0.00025 0.00000 -0.03017 -0.03016 2.65415 D64 0.04024 0.00007 0.00000 -0.02933 -0.02934 0.01090 Item Value Threshold Converged? Maximum Force 0.001232 0.000450 NO RMS Force 0.000445 0.000300 NO Maximum Displacement 0.151606 0.001800 NO RMS Displacement 0.029797 0.001200 NO Predicted change in Energy=-2.977884D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.700907 -1.142307 0.470667 2 1 0 1.216838 -1.698991 1.227869 3 6 0 -0.682107 -1.134670 0.474851 4 1 0 -1.199380 -1.684026 1.236473 5 6 0 1.424327 -0.282965 -0.329583 6 1 0 1.053924 0.009833 -1.291808 7 6 0 -1.400750 -0.269482 -0.323637 8 1 0 -1.035282 0.011581 -1.290796 9 6 0 -2.818701 -0.185538 -0.176605 10 7 0 -3.948311 -0.125527 -0.039311 11 6 0 2.843637 -0.216080 -0.192087 12 7 0 3.974866 -0.170181 -0.062857 13 6 0 1.183556 2.446820 -0.735480 14 6 0 -1.107375 2.452429 -0.763426 15 8 0 0.047412 2.771220 -1.473233 16 8 0 -2.193753 2.762039 -1.127896 17 8 0 2.279136 2.757867 -1.069827 18 6 0 0.711934 1.655574 0.441189 19 1 0 1.329757 1.568017 1.304457 20 6 0 -0.668259 1.663174 0.428064 21 1 0 -1.302879 1.591848 1.280460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072118 0.000000 3 C 1.383042 2.119313 0.000000 4 H 2.119199 2.416279 1.072115 0.000000 5 C 1.379205 2.115145 2.410308 3.361449 0.000000 6 H 2.135033 3.048835 2.728512 3.786653 1.071824 7 C 2.410333 3.361909 1.379340 2.115520 2.825116 8 H 2.729205 3.787053 2.134510 3.047802 2.657135 9 C 3.704323 4.533063 2.426990 2.620012 4.246903 10 N 4.786350 5.546196 3.456995 3.407810 5.382777 11 C 2.426610 2.619500 3.703983 4.532288 1.427522 12 N 3.456658 3.407338 4.786101 5.545521 2.566926 13 C 3.817011 4.587330 4.215764 5.160510 2.770279 14 C 4.208919 5.157665 3.818568 4.595468 3.752348 15 O 4.418313 5.352223 4.425291 5.361549 3.540038 16 O 5.116481 6.089544 4.476406 5.132885 4.795817 17 O 4.480545 5.125570 5.129019 6.095039 3.244274 18 C 2.798058 3.482370 3.119286 3.929189 2.204433 19 H 2.904568 3.269856 3.469922 4.120308 2.470863 20 C 3.122043 3.936677 2.798269 3.484159 2.956417 21 H 3.485186 4.145040 2.910027 3.277804 3.680327 6 7 8 9 10 6 H 0.000000 7 C 2.653450 0.000000 8 H 2.089207 1.071429 0.000000 9 C 4.034733 1.428023 2.112074 0.000000 10 N 5.158432 2.567417 3.173444 1.139504 0.000000 11 C 2.112699 4.246761 4.037946 5.662442 6.794269 12 N 3.174055 5.382854 5.161633 6.794536 7.923337 13 C 2.503041 3.771810 3.340959 4.822832 5.782532 14 C 3.304040 2.772776 2.498210 3.198728 3.903987 15 O 2.944697 3.558738 2.970036 4.317205 5.139365 16 O 4.260154 3.235090 2.988914 3.159703 3.549863 17 O 3.016971 4.823194 4.310021 5.953941 6.939525 18 C 2.414270 2.958756 2.958927 4.029485 5.012094 19 H 3.040496 3.671888 3.840735 4.741119 5.703666 20 C 2.942348 2.199263 2.411834 2.899614 3.765187 21 H 3.830646 2.459116 3.029885 2.753154 3.418989 11 12 13 14 15 11 C 0.000000 12 N 1.139511 0.000000 13 C 3.184679 3.884910 0.000000 14 C 4.801860 5.761775 2.291108 0.000000 15 O 4.287676 5.105476 1.392960 1.392475 0.000000 16 O 5.926232 6.912603 3.414611 1.186977 2.267634 17 O 3.151737 3.530290 1.186943 3.414034 2.267929 18 C 2.906593 3.772819 1.494338 2.322921 2.313280 19 H 2.777495 3.447822 2.225986 3.316314 3.287501 20 C 4.031078 5.016054 2.323177 1.495124 2.314062 21 H 4.757162 5.723970 3.313208 2.226273 3.285882 16 17 18 19 20 16 O 0.000000 17 O 4.473268 0.000000 18 C 3.482716 2.440151 0.000000 19 H 4.444902 2.820334 1.065178 0.000000 20 C 2.440420 3.482695 1.380276 2.183847 0.000000 21 H 2.821911 4.440076 2.183554 2.632853 1.065086 21 21 H 0.000000 Stoichiometry C10H6N2O3 Framework group C1[X(C10H6N2O3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.675965 -2.187854 0.070206 2 1 0 1.190819 -2.960834 0.605802 3 6 0 -0.707051 -2.181067 0.075200 4 1 0 -1.225402 -2.947864 0.616278 5 6 0 1.400601 -1.115493 -0.406396 6 1 0 1.031444 -0.525496 -1.221525 7 6 0 -1.424477 -1.102787 -0.399343 8 1 0 -1.057761 -0.522775 -1.222182 9 6 0 -2.842580 -1.070261 -0.234489 10 7 0 -3.972337 -1.057396 -0.086324 11 6 0 2.819764 -1.097897 -0.253140 12 7 0 3.950849 -1.097266 -0.114826 13 6 0 1.161118 1.598104 0.097081 14 6 0 -1.129776 1.614027 0.070081 15 8 0 0.025960 2.145512 -0.496297 16 8 0 -2.215623 2.026045 -0.175052 17 8 0 2.257191 2.000228 -0.116819 18 6 0 0.687846 0.467581 0.952053 19 1 0 1.304602 0.103683 1.740592 20 6 0 -0.692328 0.479958 0.940670 21 1 0 -1.327996 0.135782 1.722895 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9443702 0.5349642 0.3619708 Standard basis: 3-21G (6D, 7F) There are 147 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 147 basis functions, 243 primitive gaussians, 147 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 915.9186664315 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 147 RedAO= T NBF= 147 NBsUse= 147 1.00D-06 NBFU= 147 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=60876700. SCF Done: E(RHF) = -711.541232086 A.U. after 13 cycles Convg = 0.8462D-08 -V/T = 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000095090 0.000008320 0.000080601 2 1 -0.000002809 0.000003741 -0.000008159 3 6 -0.000149032 -0.000034031 -0.000016633 4 1 -0.000010332 0.000006148 -0.000005698 5 6 0.000053623 0.000284529 0.000072346 6 1 -0.000006224 -0.000002827 0.000059759 7 6 -0.000382336 0.000009336 0.000097575 8 1 0.000142057 0.000023421 -0.000182253 9 6 0.000247724 -0.000032776 -0.000015088 10 7 0.000005269 0.000016033 -0.000001737 11 6 0.000004471 -0.000000743 -0.000004970 12 7 -0.000012495 -0.000015567 -0.000004613 13 6 0.000223432 0.000082396 -0.000032158 14 6 -0.000174437 -0.000206036 -0.000022788 15 8 0.000025170 -0.000054335 0.000145837 16 8 -0.000050810 0.000064093 0.000043545 17 8 -0.000014704 -0.000051184 -0.000006472 18 6 -0.000391823 -0.000224808 -0.000153937 19 1 0.000034169 -0.000022917 -0.000116699 20 6 0.000397347 0.000168961 0.000035958 21 1 -0.000033349 -0.000021753 0.000035583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000397347 RMS 0.000126395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000253930 RMS 0.000050522 Search for a saddle point. Step number 19 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05387 0.00139 0.00431 0.00564 0.00898 Eigenvalues --- 0.01175 0.01397 0.01625 0.01701 0.01988 Eigenvalues --- 0.02079 0.02337 0.02769 0.03027 0.03562 Eigenvalues --- 0.03683 0.04342 0.04632 0.04899 0.07055 Eigenvalues --- 0.07117 0.07675 0.08487 0.09103 0.09522 Eigenvalues --- 0.10028 0.10860 0.11379 0.11592 0.14571 Eigenvalues --- 0.14941 0.15480 0.15550 0.16007 0.17475 Eigenvalues --- 0.19520 0.21307 0.22454 0.23150 0.24741 Eigenvalues --- 0.26484 0.28171 0.29929 0.30104 0.32081 Eigenvalues --- 0.33269 0.35274 0.40169 0.40352 0.41080 Eigenvalues --- 0.47517 0.49680 0.50434 0.64370 0.67235 Eigenvalues --- 1.44110 1.44199 Eigenvectors required to have negative eigenvalues: R8 R13 R9 R14 D17 1 -0.45954 -0.44766 -0.26990 -0.25781 0.19497 D5 R10 A20 D13 A12 1 -0.18713 -0.17527 0.16413 0.16253 0.16012 RFO step: Lambda0=6.679472575D-08 Lambda=-1.95558959D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01371007 RMS(Int)= 0.00007479 Iteration 2 RMS(Cart)= 0.00011499 RMS(Int)= 0.00002369 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002369 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02601 -0.00001 0.00000 -0.00007 -0.00007 2.02594 R2 2.61357 0.00012 0.00000 0.00090 0.00093 2.61450 R3 2.60632 0.00006 0.00000 0.00050 0.00051 2.60683 R4 2.02600 0.00000 0.00000 0.00002 0.00002 2.02602 R5 2.60658 -0.00003 0.00000 -0.00102 -0.00100 2.60557 R6 2.02545 -0.00002 0.00000 -0.00081 -0.00080 2.02465 R7 2.69763 -0.00001 0.00000 0.00076 0.00076 2.69839 R8 4.16577 -0.00009 0.00000 -0.01504 -0.01510 4.15067 R9 4.66925 -0.00012 0.00000 -0.02660 -0.02657 4.64268 R10 4.56231 -0.00006 0.00000 -0.01112 -0.01111 4.55120 R11 2.02471 0.00015 0.00000 0.00173 0.00175 2.02646 R12 2.69857 -0.00025 0.00000 -0.00288 -0.00288 2.69569 R13 4.15600 -0.00001 0.00000 0.01360 0.01354 4.16954 R14 4.64706 0.00000 0.00000 0.02212 0.02215 4.66921 R15 4.55771 0.00004 0.00000 0.00527 0.00528 4.56298 R16 2.15335 0.00000 0.00000 0.00001 0.00001 2.15336 R17 2.15336 -0.00001 0.00000 -0.00005 -0.00005 2.15331 R18 2.63231 0.00000 0.00000 -0.00106 -0.00106 2.63125 R19 2.24300 -0.00003 0.00000 0.00005 0.00005 2.24304 R20 2.82389 0.00000 0.00000 0.00168 0.00168 2.82557 R21 2.63140 0.00004 0.00000 0.00151 0.00151 2.63291 R22 2.24306 0.00005 0.00000 0.00001 0.00001 2.24307 R23 2.82538 -0.00011 0.00000 -0.00185 -0.00184 2.82353 R24 2.01289 -0.00002 0.00000 -0.00075 -0.00074 2.01216 R25 2.60834 -0.00020 0.00000 -0.00138 -0.00141 2.60693 R26 2.01272 0.00005 0.00000 0.00041 0.00042 2.01314 A1 2.07367 0.00000 0.00000 -0.00049 -0.00049 2.07318 A2 2.07248 0.00000 0.00000 -0.00010 -0.00009 2.07239 A3 2.12096 -0.00001 0.00000 0.00073 0.00071 2.12166 A4 2.07349 0.00002 0.00000 0.00021 0.00021 2.07370 A5 2.12082 -0.00003 0.00000 -0.00012 -0.00014 2.12068 A6 2.07290 0.00000 0.00000 -0.00012 -0.00011 2.07279 A7 2.10579 -0.00003 0.00000 -0.00143 -0.00143 2.10436 A8 2.08841 -0.00001 0.00000 -0.00020 -0.00018 2.08823 A9 1.74725 -0.00002 0.00000 0.00462 0.00455 1.75180 A10 1.63380 -0.00001 0.00000 0.01123 0.01122 1.64502 A11 2.00123 0.00003 0.00000 -0.00055 -0.00057 2.00066 A12 1.95609 0.00003 0.00000 0.00139 0.00134 1.95743 A13 1.81979 0.00003 0.00000 -0.00146 -0.00144 1.81834 A14 1.51002 0.00001 0.00000 -0.00862 -0.00860 1.50142 A15 2.10526 -0.00006 0.00000 -0.00038 -0.00039 2.10487 A16 2.08817 -0.00001 0.00000 0.00113 0.00115 2.08932 A17 1.75160 -0.00002 0.00000 -0.00456 -0.00463 1.74697 A18 1.64729 -0.00004 0.00000 -0.01053 -0.01054 1.63676 A19 2.00008 0.00008 0.00000 0.00217 0.00214 2.00222 A20 1.95702 0.00002 0.00000 -0.00339 -0.00345 1.95357 A21 1.81714 0.00001 0.00000 0.00221 0.00223 1.81937 A22 1.49860 0.00001 0.00000 0.00878 0.00880 1.50740 A23 2.14436 0.00008 0.00000 0.00071 0.00071 2.14507 A24 1.85765 -0.00013 0.00000 -0.00022 -0.00023 1.85742 A25 2.28085 0.00005 0.00000 -0.00054 -0.00054 2.28032 A26 2.14454 0.00008 0.00000 -0.00018 -0.00018 2.14437 A27 1.85825 -0.00010 0.00000 -0.00076 -0.00076 1.85749 A28 2.27996 0.00002 0.00000 0.00102 0.00102 2.28098 A29 1.93170 0.00009 0.00000 0.00035 0.00035 1.93205 A30 1.65923 -0.00004 0.00000 0.00438 0.00439 1.66362 A31 1.90145 0.00004 0.00000 0.00579 0.00572 1.90717 A32 1.31917 -0.00002 0.00000 -0.00132 -0.00128 1.31788 A33 2.03036 -0.00001 0.00000 -0.00871 -0.00873 2.02162 A34 1.70982 0.00003 0.00000 0.01188 0.01186 1.72168 A35 2.09281 -0.00008 0.00000 -0.00186 -0.00187 2.09094 A36 1.88093 0.00007 0.00000 -0.00054 -0.00054 1.88039 A37 2.19956 0.00002 0.00000 0.00123 0.00123 2.20079 A38 1.66462 -0.00007 0.00000 -0.00762 -0.00762 1.65701 A39 1.90864 0.00004 0.00000 -0.00460 -0.00468 1.90397 A40 1.31693 -0.00005 0.00000 -0.00213 -0.00209 1.31484 A41 1.72660 -0.00002 0.00000 -0.01180 -0.01181 1.71479 A42 2.01954 0.00004 0.00000 0.00803 0.00800 2.02754 A43 1.87986 0.00008 0.00000 0.00142 0.00142 1.88128 A44 2.09224 -0.00005 0.00000 0.00136 0.00135 2.09359 A45 2.19916 -0.00001 0.00000 0.00012 0.00012 2.19929 A46 3.15243 -0.00003 0.00000 -0.00049 -0.00049 3.15193 A47 3.15244 0.00003 0.00000 0.00064 0.00064 3.15308 A48 3.15700 0.00001 0.00000 -0.00001 -0.00001 3.15699 A49 3.12655 0.00001 0.00000 0.00007 0.00007 3.12662 D1 0.00221 0.00001 0.00000 -0.00212 -0.00212 0.00009 D2 2.95030 -0.00001 0.00000 -0.00235 -0.00237 2.94793 D3 -2.94525 0.00001 0.00000 -0.00287 -0.00285 -2.94810 D4 0.00285 -0.00001 0.00000 -0.00310 -0.00310 -0.00025 D5 2.74947 -0.00001 0.00000 -0.00482 -0.00481 2.74465 D6 0.06887 0.00001 0.00000 0.00070 0.00069 0.06956 D7 -1.90210 -0.00001 0.00000 -0.00062 -0.00061 -1.90271 D8 -1.46781 0.00000 0.00000 0.00426 0.00424 -1.46357 D9 -0.58614 -0.00001 0.00000 -0.00412 -0.00412 -0.59026 D10 3.01645 0.00002 0.00000 0.00140 0.00138 3.01783 D11 1.04548 -0.00001 0.00000 0.00008 0.00008 1.04556 D12 1.47977 0.00000 0.00000 0.00497 0.00493 1.48470 D13 0.59235 0.00000 0.00000 -0.00619 -0.00617 0.58618 D14 -3.01527 0.00004 0.00000 0.00150 0.00152 -3.01375 D15 -1.04464 0.00004 0.00000 0.00155 0.00155 -1.04309 D16 -1.48411 0.00003 0.00000 0.00571 0.00574 -1.47837 D17 -2.74268 -0.00002 0.00000 -0.00639 -0.00639 -2.74906 D18 -0.06711 0.00002 0.00000 0.00130 0.00131 -0.06580 D19 1.90351 0.00001 0.00000 0.00135 0.00134 1.90485 D20 1.46404 0.00001 0.00000 0.00552 0.00553 1.46957 D21 -2.84161 -0.00005 0.00000 0.01638 0.01638 -2.82523 D22 -0.90858 0.00001 0.00000 0.01885 0.01889 -0.88969 D23 1.27163 -0.00004 0.00000 0.01519 0.01519 1.28682 D24 -3.07853 0.00002 0.00000 0.01766 0.01770 -3.06083 D25 2.81823 0.00010 0.00000 0.01520 0.01521 2.83344 D26 0.88252 0.00004 0.00000 0.01788 0.01784 0.90036 D27 -1.29444 0.00008 0.00000 0.01536 0.01536 -1.27908 D28 3.05303 0.00002 0.00000 0.01803 0.01799 3.07103 D29 -2.99510 -0.00002 0.00000 -0.00435 -0.00438 -2.99948 D30 0.17111 -0.00001 0.00000 -0.00236 -0.00238 0.16873 D31 1.84446 0.00003 0.00000 0.01181 0.01175 1.85621 D32 1.53263 0.00000 0.00000 0.01656 0.01655 1.54919 D33 -2.78946 -0.00002 0.00000 0.00591 0.00590 -2.78356 D34 -0.10607 -0.00001 0.00000 0.00405 0.00405 -0.10202 D35 -1.26985 0.00005 0.00000 0.01398 0.01393 -1.25592 D36 -1.58168 0.00002 0.00000 0.01873 0.01874 -1.56295 D37 0.37941 -0.00001 0.00000 0.00808 0.00808 0.38749 D38 3.06280 0.00001 0.00000 0.00622 0.00624 3.06903 D39 3.00281 -0.00002 0.00000 -0.00271 -0.00268 3.00013 D40 -0.16726 0.00001 0.00000 -0.00010 -0.00008 -0.16733 D41 -1.86472 -0.00005 0.00000 0.01022 0.01027 -1.85445 D42 -1.56099 0.00003 0.00000 0.01633 0.01634 -1.54465 D43 0.09535 -0.00002 0.00000 0.00268 0.00266 0.09802 D44 2.77473 0.00001 0.00000 0.00823 0.00824 2.78297 D45 1.24535 -0.00002 0.00000 0.01308 0.01312 1.25848 D46 1.54909 0.00007 0.00000 0.01919 0.01919 1.56828 D47 -3.07776 0.00001 0.00000 0.00553 0.00551 -3.07224 D48 -0.39838 0.00004 0.00000 0.01109 0.01109 -0.38729 D49 0.01504 -0.00001 0.00000 -0.02106 -0.02107 -0.00602 D50 -0.42155 -0.00003 0.00000 -0.01673 -0.01671 -0.43826 D51 -1.77389 0.00002 0.00000 -0.01116 -0.01116 -1.78505 D52 1.86604 0.00000 0.00000 -0.01761 -0.01762 1.84843 D53 0.44559 -0.00001 0.00000 -0.01612 -0.01614 0.42945 D54 0.00900 -0.00003 0.00000 -0.01179 -0.01178 -0.00279 D55 -1.34335 0.00002 0.00000 -0.00622 -0.00623 -1.34958 D56 2.29659 0.00000 0.00000 -0.01267 -0.01269 2.28390 D57 1.79543 -0.00002 0.00000 -0.01402 -0.01403 1.78140 D58 1.35884 -0.00003 0.00000 -0.00969 -0.00967 1.34917 D59 0.00650 0.00002 0.00000 -0.00412 -0.00412 0.00238 D60 -2.63676 -0.00001 0.00000 -0.01057 -0.01058 -2.64733 D61 -1.84010 -0.00004 0.00000 -0.01711 -0.01711 -1.85721 D62 -2.27669 -0.00005 0.00000 -0.01278 -0.01275 -2.28945 D63 2.65415 0.00000 0.00000 -0.00721 -0.00720 2.64695 D64 0.01090 -0.00002 0.00000 -0.01366 -0.01366 -0.00276 Item Value Threshold Converged? Maximum Force 0.000254 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.065068 0.001800 NO RMS Displacement 0.013712 0.001200 NO Predicted change in Energy=-9.862961D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698796 -1.141119 0.474273 2 1 0 1.210310 -1.697362 1.234739 3 6 0 -0.684718 -1.134871 0.470254 4 1 0 -1.206152 -1.686246 1.227582 5 6 0 1.427056 -0.281897 -0.322175 6 1 0 1.063369 0.005999 -1.287962 7 6 0 -1.399039 -0.268827 -0.330266 8 1 0 -1.024623 0.019209 -1.292966 9 6 0 -2.816254 -0.184087 -0.191650 10 7 0 -3.946626 -0.123092 -0.061172 11 6 0 2.845992 -0.215607 -0.176585 12 7 0 3.976454 -0.170639 -0.040724 13 6 0 1.175155 2.442114 -0.752479 14 6 0 -1.116386 2.454246 -0.746784 15 8 0 0.029821 2.769733 -1.473344 16 8 0 -2.206582 2.769579 -1.094589 17 8 0 2.267340 2.745881 -1.104259 18 6 0 0.717476 1.654619 0.433306 19 1 0 1.346611 1.571653 1.288337 20 6 0 -0.662016 1.664096 0.437146 21 1 0 -1.286489 1.587250 1.296801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072082 0.000000 3 C 1.383534 2.119426 0.000000 4 H 2.119779 2.416499 1.072126 0.000000 5 C 1.379477 2.115301 2.411451 3.362696 0.000000 6 H 2.134072 3.047465 2.729233 3.787133 1.071399 7 C 2.410206 3.361347 1.378811 2.114987 2.826137 8 H 2.727576 3.785608 2.134568 3.048719 2.654021 9 C 3.703369 4.531866 2.426016 2.619758 4.246444 10 N 4.785711 5.545422 3.456321 3.408010 5.382360 11 C 2.427064 2.619711 3.705316 4.533689 1.427925 12 N 3.456891 3.407234 4.787209 5.546627 2.567299 13 C 3.817250 4.591898 4.212959 5.160874 2.769269 14 C 4.208625 5.155172 3.814352 4.588012 3.759770 15 O 4.419899 5.355577 4.419737 5.355220 3.548226 16 O 5.118214 6.087239 4.473202 5.123252 4.807438 17 O 4.478936 5.131338 5.123863 6.094783 3.238082 18 C 2.796101 3.481516 3.122302 3.936064 2.196441 19 H 2.905426 3.272294 3.481498 4.139347 2.456800 20 C 3.118080 3.929524 2.799255 3.485063 2.954265 21 H 3.473026 4.126322 2.907792 3.275214 3.671256 6 7 8 9 10 6 H 0.000000 7 C 2.656344 0.000000 8 H 2.088039 1.072354 0.000000 9 C 4.036026 1.426497 2.112858 0.000000 10 N 5.159624 2.565901 3.174219 1.139511 0.000000 11 C 2.112348 4.248146 4.035233 5.662355 6.794229 12 N 3.173778 5.384181 5.158965 6.794398 7.923249 13 C 2.496777 3.762173 3.316868 4.810697 5.769821 14 C 3.322367 2.769207 2.497227 3.187244 3.888829 15 O 2.956487 3.546988 2.951232 4.297434 5.116131 16 O 4.285714 3.235464 3.000153 3.148196 3.530333 17 O 2.998374 4.809352 4.278711 5.938055 6.923323 18 C 2.408393 2.960123 2.947794 4.032203 5.015836 19 H 3.028005 3.680467 3.833531 4.754201 5.719414 20 C 2.949955 2.206426 2.414627 2.907216 3.772403 21 H 3.834473 2.470838 3.038786 2.773680 3.441757 11 12 13 14 15 11 C 0.000000 12 N 1.139484 0.000000 13 C 3.191682 3.896196 0.000000 14 C 4.811828 5.772830 2.291580 0.000000 15 O 4.304029 5.125826 1.392397 1.393274 0.000000 16 O 5.939914 6.927153 3.414736 1.186984 2.268249 17 O 3.156870 3.543764 1.186967 3.415031 2.267880 18 C 2.898326 3.765263 1.495227 2.322728 2.313366 19 H 2.754712 3.423165 2.225316 3.314671 3.285760 20 C 4.026919 5.010990 2.322868 1.494148 2.313233 21 H 4.743265 5.707689 3.315122 2.226400 3.287042 16 17 18 19 20 16 O 0.000000 17 O 4.473995 0.000000 18 C 3.482487 2.440704 0.000000 19 H 4.442808 2.819764 1.064788 0.000000 20 C 2.440079 3.482429 1.379530 2.183496 0.000000 21 H 2.821917 4.442658 2.183126 2.633160 1.065307 21 21 H 0.000000 Stoichiometry C10H6N2O3 Framework group C1[X(C10H6N2O3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.691910 -2.182952 0.072831 2 1 0 1.208176 -2.953153 0.610993 3 6 0 -0.691621 -2.184493 0.070718 4 1 0 -1.208318 -2.955611 0.607241 5 6 0 1.413490 -1.106712 -0.400441 6 1 0 1.046301 -0.522485 -1.220043 7 6 0 -1.412643 -1.109611 -0.404543 8 1 0 -1.041738 -0.521583 -1.220996 9 6 0 -2.830091 -1.083568 -0.246248 10 7 0 -3.960572 -1.075515 -0.103304 11 6 0 2.832261 -1.082431 -0.240848 12 7 0 3.962675 -1.076971 -0.097467 13 6 0 1.144283 1.607394 0.079152 14 6 0 -1.147276 1.602506 0.087914 15 8 0 -0.004331 2.144524 -0.496130 16 8 0 -2.239997 2.006956 -0.138602 17 8 0 2.233961 2.016017 -0.154343 18 6 0 0.693554 0.473980 0.943976 19 1 0 1.324739 0.121248 1.725614 20 6 0 -0.685961 0.472959 0.950347 21 1 0 -1.308387 0.116573 1.738036 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9455667 0.5349245 0.3621157 Standard basis: 3-21G (6D, 7F) There are 147 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 147 basis functions, 243 primitive gaussians, 147 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 916.0822031173 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 147 RedAO= T NBF= 147 NBsUse= 147 1.00D-06 NBFU= 147 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=60876700. SCF Done: E(RHF) = -711.541229333 A.U. after 13 cycles Convg = 0.6505D-08 -V/T = 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000088531 -0.000126155 0.000002171 2 1 0.000011342 -0.000005555 0.000035319 3 6 0.000351737 0.000014772 0.000086919 4 1 0.000040561 0.000002918 0.000010322 5 6 0.000026082 -0.000414126 0.000004416 6 1 -0.000052262 0.000002030 -0.000288400 7 6 0.000873604 0.000324382 -0.000408794 8 1 -0.000262950 -0.000160799 0.000408544 9 6 -0.000652195 0.000101728 0.000014158 10 7 0.000002872 -0.000055750 -0.000002261 11 6 -0.000235500 -0.000103379 -0.000007760 12 7 0.000029685 0.000051953 0.000010922 13 6 -0.000002209 -0.000174084 0.000074438 14 6 0.000027254 0.000390433 0.000028627 15 8 -0.000207875 -0.000046491 -0.000031829 16 8 0.000092959 0.000005582 -0.000017895 17 8 -0.000045150 -0.000026044 0.000027072 18 6 0.000157712 0.000280988 -0.000119464 19 1 -0.000021209 0.000159909 0.000369949 20 6 -0.000169989 -0.000063157 0.000070650 21 1 -0.000053003 -0.000159153 -0.000267103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000873604 RMS 0.000214177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000649003 RMS 0.000103635 Search for a saddle point. Step number 20 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05386 -0.00011 0.00558 0.00869 0.00936 Eigenvalues --- 0.01195 0.01382 0.01620 0.01723 0.01973 Eigenvalues --- 0.02077 0.02324 0.02774 0.03010 0.03560 Eigenvalues --- 0.03684 0.04343 0.04643 0.04896 0.07067 Eigenvalues --- 0.07135 0.07688 0.08526 0.09106 0.09544 Eigenvalues --- 0.10036 0.10872 0.11380 0.11593 0.14569 Eigenvalues --- 0.14945 0.15480 0.15549 0.16010 0.17477 Eigenvalues --- 0.19534 0.21314 0.22501 0.23256 0.24754 Eigenvalues --- 0.26498 0.28195 0.29929 0.30117 0.32079 Eigenvalues --- 0.33344 0.35267 0.40171 0.40355 0.41081 Eigenvalues --- 0.47522 0.49700 0.50483 0.64371 0.67242 Eigenvalues --- 1.44111 1.44199 Eigenvectors required to have negative eigenvalues: R8 R13 R9 R14 D17 1 0.45487 0.45177 0.26230 0.26052 -0.19578 D5 R10 D13 A20 R15 1 0.18639 0.17577 -0.16384 -0.16375 0.15839 RFO step: Lambda0=8.713143261D-08 Lambda=-1.64770461D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09823423 RMS(Int)= 0.00385062 Iteration 2 RMS(Cart)= 0.00578343 RMS(Int)= 0.00104731 Iteration 3 RMS(Cart)= 0.00000796 RMS(Int)= 0.00104729 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00104729 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02594 0.00003 0.00000 0.00018 0.00018 2.02612 R2 2.61450 -0.00020 0.00000 -0.00399 -0.00272 2.61178 R3 2.60683 -0.00019 0.00000 -0.00370 -0.00297 2.60386 R4 2.02602 -0.00001 0.00000 -0.00045 -0.00045 2.02557 R5 2.60557 0.00028 0.00000 0.00656 0.00715 2.61273 R6 2.02465 0.00022 0.00000 0.00613 0.00673 2.03138 R7 2.69839 -0.00021 0.00000 -0.00819 -0.00819 2.69020 R8 4.15067 0.00016 0.00000 0.03847 0.03646 4.18713 R9 4.64268 0.00021 0.00000 -0.00805 -0.00739 4.63529 R10 4.55120 0.00013 0.00000 0.04495 0.04515 4.59635 R11 2.02646 -0.00040 0.00000 -0.00813 -0.00740 2.01905 R12 2.69569 0.00065 0.00000 0.01407 0.01407 2.70976 R13 4.16954 -0.00004 0.00000 -0.04960 -0.05187 4.11767 R14 4.66921 -0.00007 0.00000 -0.00639 -0.00559 4.66362 R15 4.56298 -0.00004 0.00000 -0.01712 -0.01680 4.54618 R16 2.15336 -0.00001 0.00000 -0.00020 -0.00020 2.15317 R17 2.15331 0.00003 0.00000 0.00008 0.00008 2.15340 R18 2.63125 0.00009 0.00000 0.00418 0.00500 2.63625 R19 2.24304 -0.00006 0.00000 0.00013 0.00013 2.24317 R20 2.82557 -0.00015 0.00000 -0.00056 -0.00083 2.82474 R21 2.63291 -0.00015 0.00000 -0.00210 -0.00131 2.63160 R22 2.24307 -0.00008 0.00000 -0.00126 -0.00126 2.24182 R23 2.82353 0.00014 0.00000 0.00494 0.00461 2.82814 R24 2.01216 0.00018 0.00000 0.00671 0.00737 2.01952 R25 2.60693 0.00010 0.00000 0.00834 0.00609 2.61302 R26 2.01314 -0.00016 0.00000 -0.00272 -0.00213 2.01101 A1 2.07318 0.00007 0.00000 0.00452 0.00464 2.07782 A2 2.07239 0.00008 0.00000 0.00611 0.00642 2.07880 A3 2.12166 -0.00016 0.00000 -0.00940 -0.00995 2.11171 A4 2.07370 -0.00008 0.00000 0.00308 0.00332 2.07702 A5 2.12068 0.00011 0.00000 0.00290 0.00206 2.12274 A6 2.07279 -0.00002 0.00000 -0.00283 -0.00250 2.07029 A7 2.10436 0.00007 0.00000 -0.00048 0.00005 2.10441 A8 2.08823 -0.00009 0.00000 0.00261 0.00336 2.09159 A9 1.75180 0.00007 0.00000 -0.00092 -0.00301 1.74879 A10 1.64502 -0.00003 0.00000 0.03479 0.03406 1.67908 A11 2.00066 0.00003 0.00000 0.00083 -0.00015 2.00051 A12 1.95743 -0.00001 0.00000 -0.00637 -0.00762 1.94980 A13 1.81834 -0.00002 0.00000 -0.01005 -0.00955 1.80879 A14 1.50142 0.00000 0.00000 -0.03832 -0.03722 1.46419 A15 2.10487 0.00007 0.00000 0.00167 0.00209 2.10696 A16 2.08932 0.00002 0.00000 -0.00637 -0.00537 2.08395 A17 1.74697 0.00000 0.00000 -0.00502 -0.00737 1.73960 A18 1.63676 0.00007 0.00000 -0.05025 -0.05115 1.58561 A19 2.00222 -0.00013 0.00000 -0.00420 -0.00543 1.99679 A20 1.95357 0.00002 0.00000 0.03147 0.03008 1.98365 A21 1.81937 0.00000 0.00000 0.01024 0.01051 1.82988 A22 1.50740 -0.00002 0.00000 0.04199 0.04329 1.55069 A23 2.14507 -0.00001 0.00000 -0.00388 -0.00320 2.14188 A24 1.85742 0.00007 0.00000 0.00625 0.00473 1.86214 A25 2.28032 -0.00005 0.00000 -0.00270 -0.00195 2.27837 A26 2.14437 -0.00005 0.00000 0.00155 0.00237 2.14673 A27 1.85749 -0.00001 0.00000 -0.00218 -0.00394 1.85354 A28 2.28098 0.00007 0.00000 0.00102 0.00185 2.28283 A29 1.93205 0.00000 0.00000 -0.00112 -0.00154 1.93050 A30 1.66362 0.00002 0.00000 0.01162 0.01251 1.67612 A31 1.90717 0.00002 0.00000 0.02499 0.02235 1.92952 A32 1.31788 0.00000 0.00000 -0.01555 -0.01351 1.30438 A33 2.02162 0.00005 0.00000 -0.04205 -0.04229 1.97934 A34 1.72168 -0.00002 0.00000 0.06551 0.06386 1.78553 A35 2.09094 0.00012 0.00000 0.01155 0.01157 2.10250 A36 1.88039 -0.00004 0.00000 -0.00302 -0.00431 1.87608 A37 2.20079 -0.00008 0.00000 -0.01148 -0.01008 2.19071 A38 1.65701 0.00010 0.00000 0.01147 0.01249 1.66950 A39 1.90397 -0.00012 0.00000 -0.03092 -0.03391 1.87006 A40 1.31484 0.00011 0.00000 0.04408 0.04588 1.36073 A41 1.71479 0.00000 0.00000 -0.07265 -0.07427 1.64051 A42 2.02754 -0.00010 0.00000 0.03823 0.03726 2.06480 A43 1.88128 -0.00002 0.00000 -0.00041 -0.00145 1.87983 A44 2.09359 -0.00008 0.00000 -0.00715 -0.00726 2.08632 A45 2.19929 0.00009 0.00000 0.00538 0.00672 2.20601 A46 3.15193 0.00011 0.00000 0.00656 0.00656 3.15849 A47 3.15308 -0.00010 0.00000 -0.00485 -0.00485 3.14823 A48 3.15699 -0.00004 0.00000 -0.00468 -0.00468 3.15232 A49 3.12662 -0.00004 0.00000 -0.00463 -0.00463 3.12199 D1 0.00009 -0.00004 0.00000 -0.03813 -0.03824 -0.03815 D2 2.94793 0.00001 0.00000 -0.01960 -0.02040 2.92753 D3 -2.94810 -0.00003 0.00000 -0.04627 -0.04570 -2.99379 D4 -0.00025 0.00002 0.00000 -0.02774 -0.02786 -0.02811 D5 2.74465 0.00001 0.00000 -0.02842 -0.02811 2.71654 D6 0.06956 -0.00001 0.00000 -0.03584 -0.03612 0.03344 D7 -1.90271 0.00001 0.00000 -0.02397 -0.02372 -1.92643 D8 -1.46357 0.00001 0.00000 -0.01156 -0.01272 -1.47629 D9 -0.59026 0.00000 0.00000 -0.02045 -0.02084 -0.61111 D10 3.01783 -0.00002 0.00000 -0.02787 -0.02885 2.98898 D11 1.04556 0.00000 0.00000 -0.01600 -0.01645 1.02911 D12 1.48470 0.00000 0.00000 -0.00359 -0.00545 1.47925 D13 0.58618 0.00003 0.00000 -0.01418 -0.01392 0.57226 D14 -3.01375 -0.00010 0.00000 -0.03743 -0.03646 -3.05021 D15 -1.04309 -0.00009 0.00000 -0.03107 -0.03096 -1.07405 D16 -1.47837 -0.00007 0.00000 -0.01790 -0.01577 -1.49415 D17 -2.74906 0.00007 0.00000 0.00498 0.00448 -2.74459 D18 -0.06580 -0.00006 0.00000 -0.01827 -0.01807 -0.08387 D19 1.90485 -0.00005 0.00000 -0.01192 -0.01256 1.89229 D20 1.46957 -0.00004 0.00000 0.00125 0.00262 1.47219 D21 -2.82523 -0.00009 0.00000 0.09632 0.09783 -2.72739 D22 -0.88969 -0.00012 0.00000 0.10364 0.10396 -0.78573 D23 1.28682 -0.00001 0.00000 0.09781 0.09913 1.38595 D24 -3.06083 -0.00004 0.00000 0.10513 0.10526 -2.95558 D25 2.83344 -0.00007 0.00000 0.11407 0.11210 2.94554 D26 0.90036 -0.00007 0.00000 0.11681 0.11640 1.01676 D27 -1.27908 -0.00005 0.00000 0.10888 0.10707 -1.17201 D28 3.07103 -0.00005 0.00000 0.11162 0.11137 -3.10079 D29 -2.99948 0.00004 0.00000 -0.03931 -0.04057 -3.04005 D30 0.16873 0.00000 0.00000 -0.02740 -0.02843 0.14030 D31 1.85621 0.00007 0.00000 0.11626 0.11399 1.97020 D32 1.54919 0.00004 0.00000 0.15213 0.15182 1.70101 D33 -2.78356 0.00009 0.00000 0.09507 0.09498 -2.68858 D34 -0.10202 0.00005 0.00000 0.08563 0.08612 -0.01590 D35 -1.25592 0.00002 0.00000 0.12944 0.12744 -1.12848 D36 -1.56295 -0.00001 0.00000 0.16532 0.16527 -1.39768 D37 0.38749 0.00004 0.00000 0.10825 0.10843 0.49593 D38 3.06903 0.00000 0.00000 0.09881 0.09957 -3.11458 D39 3.00013 0.00004 0.00000 -0.04962 -0.04842 2.95171 D40 -0.16733 -0.00003 0.00000 -0.03543 -0.03450 -0.20184 D41 -1.85445 0.00016 0.00000 0.11940 0.12199 -1.73246 D42 -1.54465 0.00003 0.00000 0.15528 0.15517 -1.38948 D43 0.09802 0.00007 0.00000 0.09048 0.09000 0.18802 D44 2.78297 0.00009 0.00000 0.08804 0.08833 2.87130 D45 1.25848 0.00008 0.00000 0.13512 0.13741 1.39588 D46 1.56828 -0.00005 0.00000 0.17101 0.17059 1.73887 D47 -3.07224 -0.00001 0.00000 0.10620 0.10542 -2.96682 D48 -0.38729 0.00001 0.00000 0.10376 0.10375 -0.28354 D49 -0.00602 -0.00002 0.00000 -0.12782 -0.12760 -0.13362 D50 -0.43826 0.00004 0.00000 -0.10335 -0.10205 -0.54031 D51 -1.78505 -0.00008 0.00000 -0.12822 -0.12762 -1.91267 D52 1.84843 -0.00004 0.00000 -0.12126 -0.12089 1.72754 D53 0.42945 0.00001 0.00000 -0.10845 -0.10948 0.31997 D54 -0.00279 0.00006 0.00000 -0.08398 -0.08394 -0.08672 D55 -1.34958 -0.00005 0.00000 -0.10885 -0.10951 -1.45909 D56 2.28390 -0.00002 0.00000 -0.10189 -0.10277 2.18113 D57 1.78140 -0.00001 0.00000 -0.10582 -0.10611 1.67530 D58 1.34917 0.00005 0.00000 -0.08135 -0.08056 1.26861 D59 0.00238 -0.00007 0.00000 -0.10623 -0.10613 -0.10375 D60 -2.64733 -0.00003 0.00000 -0.09926 -0.09940 -2.74673 D61 -1.85721 0.00002 0.00000 -0.10803 -0.10812 -1.96533 D62 -2.28945 0.00008 0.00000 -0.08356 -0.08257 -2.37202 D63 2.64695 -0.00004 0.00000 -0.10843 -0.10814 2.53881 D64 -0.00276 0.00000 0.00000 -0.10147 -0.10141 -0.10417 Item Value Threshold Converged? Maximum Force 0.000649 0.000450 NO RMS Force 0.000104 0.000300 YES Maximum Displacement 0.486573 0.001800 NO RMS Displacement 0.098483 0.001200 NO Predicted change in Energy=-1.015056D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.706869 -1.149572 0.508794 2 1 0 1.186317 -1.700764 1.293577 3 6 0 -0.673924 -1.116251 0.458882 4 1 0 -1.233795 -1.671309 1.185104 5 6 0 1.465874 -0.320939 -0.288639 6 1 0 1.139269 -0.067479 -1.280924 7 6 0 -1.348519 -0.233071 -0.363609 8 1 0 -0.935753 0.060571 -1.304330 9 6 0 -2.778997 -0.160300 -0.295564 10 7 0 -3.915567 -0.119471 -0.226369 11 6 0 2.872939 -0.239212 -0.088397 12 7 0 3.995720 -0.172927 0.094623 13 6 0 1.092557 2.394037 -0.862922 14 6 0 -1.184378 2.511591 -0.628714 15 8 0 -0.104783 2.778369 -1.466921 16 8 0 -2.279707 2.916779 -0.837105 17 8 0 2.154445 2.615726 -1.344903 18 6 0 0.726709 1.656382 0.384642 19 1 0 1.403865 1.619457 1.210588 20 6 0 -0.653001 1.653415 0.476248 21 1 0 -1.226642 1.525603 1.363426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072179 0.000000 3 C 1.382097 2.121054 0.000000 4 H 2.120326 2.422721 1.071888 0.000000 5 C 1.377904 2.117894 2.402091 3.359111 0.000000 6 H 2.135646 3.049244 2.722960 3.779550 1.074962 7 C 2.413644 3.365379 1.382597 2.116649 2.816762 8 H 2.729482 3.788747 2.135972 3.047215 2.635335 9 C 3.711726 4.541158 2.431946 2.619766 4.247915 10 N 4.792545 5.553372 3.459969 3.404755 5.385571 11 C 2.424304 2.625010 3.694449 4.531884 1.423590 12 N 3.455707 3.415336 4.777878 5.548164 2.562990 13 C 3.819362 4.628895 4.146051 5.112080 2.800047 14 C 4.274909 5.201858 3.821604 4.559499 3.893933 15 O 4.471123 5.417556 4.381860 5.301654 3.668927 16 O 5.221713 6.154253 4.530281 5.121896 4.981266 17 O 4.439498 5.150819 5.018064 6.021609 3.195908 18 C 2.808770 3.508252 3.107214 3.944344 2.215733 19 H 2.940380 3.328375 3.516584 4.217469 2.452889 20 C 3.115612 3.911730 2.769799 3.448708 2.995456 21 H 3.409607 4.029478 2.846593 3.201890 3.659054 6 7 8 9 10 6 H 0.000000 7 C 2.656685 0.000000 8 H 2.079101 1.068437 0.000000 9 C 4.041331 1.433944 2.112804 0.000000 10 N 5.163928 2.573223 3.173910 1.139406 0.000000 11 C 2.111215 4.230424 4.009302 5.656283 6.790964 12 N 3.172154 5.364185 5.131376 6.785956 7.917977 13 C 2.497192 3.620755 3.123131 4.672844 5.639524 14 C 3.532182 2.762316 2.554559 3.129345 3.813629 15 O 3.111448 3.439905 2.846643 4.142375 4.945556 16 O 4.559842 3.318564 3.190993 3.164012 3.502550 17 O 2.869541 4.620535 4.009961 5.757281 6.751109 18 C 2.432285 2.904563 2.857101 4.006619 5.007766 19 H 3.020496 3.672271 3.772102 4.788775 5.777982 20 C 3.043248 2.178976 2.405735 2.899158 3.779039 21 H 3.889477 2.467882 3.057427 2.829192 3.530445 11 12 13 14 15 11 C 0.000000 12 N 1.139529 0.000000 13 C 3.271644 3.991810 0.000000 14 C 4.931600 5.879052 2.291965 0.000000 15 O 4.457910 5.287976 1.395045 1.392582 0.000000 16 O 6.088564 7.056584 3.412637 1.186318 2.268505 17 O 3.200894 3.638560 1.187037 3.416359 2.268359 18 C 2.902300 3.757248 1.494789 2.326053 2.319163 19 H 2.701886 3.343011 2.235247 3.298171 3.284532 20 C 4.041425 5.009168 2.321394 1.496586 2.311270 21 H 4.693499 5.636304 3.330088 2.223191 3.292241 16 17 18 19 20 16 O 0.000000 17 O 4.473275 0.000000 18 C 3.481351 2.439281 0.000000 19 H 4.409625 2.843670 1.068686 0.000000 20 C 2.442777 3.482009 1.382751 2.184285 0.000000 21 H 2.808318 4.467120 2.188768 2.636614 1.064182 21 21 H 0.000000 Stoichiometry C10H6N2O3 Framework group C1[X(C10H6N2O3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.887860 -2.140612 0.107208 2 1 0 1.430639 -2.872601 0.672143 3 6 0 -0.491936 -2.210427 0.068734 4 1 0 -0.985932 -3.015486 0.575481 5 6 0 1.556287 -1.037757 -0.378112 6 1 0 1.184459 -0.506549 -1.235494 7 6 0 -1.256988 -1.169879 -0.424752 8 1 0 -0.894023 -0.554595 -1.219258 9 6 0 -2.686400 -1.244765 -0.338922 10 7 0 -3.820354 -1.325163 -0.261908 11 6 0 2.956881 -0.905730 -0.160132 12 7 0 4.075017 -0.806861 0.036139 13 6 0 0.949761 1.675268 -0.043621 14 6 0 -1.322329 1.517090 0.212681 15 8 0 -0.290099 2.130648 -0.492537 16 8 0 -2.451905 1.873217 0.144989 17 8 0 1.977295 2.129931 -0.426389 18 6 0 0.677464 0.546422 0.897631 19 1 0 1.376719 0.302781 1.668196 20 6 0 -0.694624 0.396848 0.981324 21 1 0 -1.232691 -0.058502 1.778584 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9418967 0.5341702 0.3631181 Standard basis: 3-21G (6D, 7F) There are 147 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 147 basis functions, 243 primitive gaussians, 147 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 915.7768260988 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 147 RedAO= T NBF= 147 NBsUse= 147 1.00D-06 NBFU= 147 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=60876700. SCF Done: E(RHF) = -711.540492058 A.U. after 16 cycles Convg = 0.5949D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003115681 -0.000314787 0.000031153 2 1 -0.000152570 0.000164396 0.000022820 3 6 -0.000805269 -0.002727708 -0.000809041 4 1 0.000022449 0.000620743 0.000650631 5 6 -0.002342372 0.004257111 -0.002432463 6 1 0.000914555 -0.000264666 0.002676265 7 6 -0.005044420 0.000415741 0.003421843 8 1 0.001120694 0.001535520 -0.002320023 9 6 0.004252559 -0.001247922 -0.000011070 10 7 -0.000150838 0.000435875 0.000069697 11 6 0.002709776 0.000421886 0.000033477 12 7 0.000162736 -0.000118757 -0.000028499 13 6 -0.000874210 0.001578782 0.000439055 14 6 0.000365393 -0.002133016 -0.000330232 15 8 0.001671924 -0.000537808 0.000894007 16 8 -0.000252993 -0.000575206 -0.000007936 17 8 0.000550452 0.000310057 -0.000267565 18 6 0.001284714 -0.001019604 0.002082270 19 1 -0.000738662 -0.000703709 -0.002905873 20 6 -0.000198142 -0.001994269 -0.002628088 21 1 0.000619904 0.001897341 0.001419569 ------------------------------------------------------------------- Cartesian Forces: Max 0.005044420 RMS 0.001677007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004130312 RMS 0.000799850 Search for a saddle point. Step number 21 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.05349 0.00141 0.00551 0.00898 0.01019 Eigenvalues --- 0.01196 0.01387 0.01561 0.01757 0.02008 Eigenvalues --- 0.02084 0.02346 0.02775 0.03033 0.03563 Eigenvalues --- 0.03690 0.04349 0.04763 0.04942 0.07050 Eigenvalues --- 0.07196 0.07720 0.08637 0.09105 0.09596 Eigenvalues --- 0.10019 0.10869 0.11378 0.11592 0.14554 Eigenvalues --- 0.14927 0.15487 0.15566 0.16041 0.17481 Eigenvalues --- 0.19537 0.21326 0.22552 0.23579 0.24777 Eigenvalues --- 0.26506 0.28207 0.29925 0.30158 0.32091 Eigenvalues --- 0.33595 0.35284 0.40158 0.40359 0.41050 Eigenvalues --- 0.47494 0.49651 0.50542 0.64384 0.67241 Eigenvalues --- 1.44112 1.44200 Eigenvectors required to have negative eigenvalues: R8 R13 R9 R14 D5 1 0.46093 0.44776 0.27072 0.25183 0.19172 D17 R10 A20 D13 D9 1 -0.18984 0.17752 -0.16220 -0.16092 0.16049 RFO step: Lambda0=4.188593735D-05 Lambda=-1.18628298D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05719255 RMS(Int)= 0.00130977 Iteration 2 RMS(Cart)= 0.00197202 RMS(Int)= 0.00035167 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00035167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02612 -0.00014 0.00000 -0.00008 -0.00008 2.02605 R2 2.61178 -0.00064 0.00000 0.00084 0.00130 2.61309 R3 2.60386 0.00288 0.00000 0.00190 0.00223 2.60610 R4 2.02557 0.00011 0.00000 0.00033 0.00033 2.02591 R5 2.61273 -0.00077 0.00000 -0.00626 -0.00611 2.60662 R6 2.03138 -0.00258 0.00000 -0.00765 -0.00751 2.02387 R7 2.69020 0.00286 0.00000 0.00958 0.00958 2.69977 R8 4.18713 -0.00117 0.00000 -0.02247 -0.02299 4.16414 R9 4.63529 -0.00092 0.00000 0.00224 0.00239 4.63768 R10 4.59635 -0.00087 0.00000 -0.03338 -0.03335 4.56300 R11 2.01905 0.00270 0.00000 0.00717 0.00742 2.02647 R12 2.70976 -0.00413 0.00000 -0.01448 -0.01448 2.69528 R13 4.11767 -0.00019 0.00000 0.04194 0.04118 4.15884 R14 4.66362 -0.00006 0.00000 0.01831 0.01865 4.68227 R15 4.54618 -0.00022 0.00000 0.00341 0.00347 4.54965 R16 2.15317 0.00017 0.00000 0.00016 0.00016 2.15333 R17 2.15340 0.00015 0.00000 0.00003 0.00003 2.15343 R18 2.63625 -0.00133 0.00000 -0.00585 -0.00553 2.63073 R19 2.24317 0.00066 0.00000 0.00045 0.00045 2.24363 R20 2.82474 -0.00005 0.00000 0.00102 0.00095 2.82570 R21 2.63160 0.00038 0.00000 0.00088 0.00116 2.63276 R22 2.24182 0.00004 0.00000 0.00087 0.00087 2.24268 R23 2.82814 -0.00149 0.00000 -0.00475 -0.00491 2.82323 R24 2.01952 -0.00223 0.00000 -0.00741 -0.00722 2.01231 R25 2.61302 -0.00012 0.00000 -0.00345 -0.00429 2.60873 R26 2.01101 0.00085 0.00000 0.00194 0.00206 2.01307 A1 2.07782 -0.00076 0.00000 -0.00521 -0.00520 2.07262 A2 2.07880 -0.00063 0.00000 -0.00608 -0.00598 2.07282 A3 2.11171 0.00138 0.00000 0.01022 0.01006 2.12178 A4 2.07702 0.00054 0.00000 -0.00277 -0.00266 2.07436 A5 2.12274 -0.00125 0.00000 -0.00151 -0.00191 2.12083 A6 2.07029 0.00060 0.00000 0.00156 0.00166 2.07195 A7 2.10441 -0.00012 0.00000 0.00116 0.00139 2.10580 A8 2.09159 0.00057 0.00000 -0.00323 -0.00302 2.08857 A9 1.74879 -0.00032 0.00000 0.00774 0.00713 1.75591 A10 1.67908 0.00035 0.00000 -0.01060 -0.01078 1.66830 A11 2.00051 -0.00062 0.00000 -0.00120 -0.00157 1.99894 A12 1.94980 0.00002 0.00000 0.00071 0.00039 1.95019 A13 1.80879 -0.00003 0.00000 0.00486 0.00505 1.81384 A14 1.46419 0.00007 0.00000 0.01833 0.01862 1.48282 A15 2.10696 0.00006 0.00000 -0.00126 -0.00125 2.10571 A16 2.08395 -0.00052 0.00000 0.00342 0.00380 2.08775 A17 1.73960 0.00042 0.00000 0.00720 0.00637 1.74597 A18 1.58561 0.00001 0.00000 0.03287 0.03249 1.61809 A19 1.99679 0.00049 0.00000 0.00554 0.00511 2.00190 A20 1.98365 -0.00037 0.00000 -0.02732 -0.02764 1.95601 A21 1.82988 0.00019 0.00000 -0.00499 -0.00495 1.82493 A22 1.55069 0.00018 0.00000 -0.02366 -0.02324 1.52745 A23 2.14188 0.00011 0.00000 0.00180 0.00205 2.14393 A24 1.86214 -0.00050 0.00000 -0.00206 -0.00258 1.85956 A25 2.27837 0.00037 0.00000 0.00036 0.00063 2.27900 A26 2.14673 0.00037 0.00000 -0.00219 -0.00187 2.14486 A27 1.85354 0.00003 0.00000 0.00364 0.00296 1.85650 A28 2.28283 -0.00040 0.00000 -0.00152 -0.00119 2.28164 A29 1.93050 0.00036 0.00000 0.00130 0.00113 1.93164 A30 1.67612 -0.00019 0.00000 -0.00965 -0.00925 1.66687 A31 1.92952 -0.00064 0.00000 -0.01361 -0.01448 1.91504 A32 1.30438 0.00010 0.00000 0.00225 0.00289 1.30727 A33 1.97934 -0.00013 0.00000 0.02329 0.02329 2.00263 A34 1.78553 -0.00012 0.00000 -0.03446 -0.03504 1.75049 A35 2.10250 -0.00084 0.00000 -0.00853 -0.00848 2.09403 A36 1.87608 0.00035 0.00000 0.00340 0.00285 1.87893 A37 2.19071 0.00050 0.00000 0.00794 0.00845 2.19916 A38 1.66950 -0.00054 0.00000 -0.01629 -0.01590 1.65360 A39 1.87006 0.00103 0.00000 0.02482 0.02381 1.89387 A40 1.36073 -0.00088 0.00000 -0.03705 -0.03650 1.32423 A41 1.64051 0.00043 0.00000 0.04633 0.04579 1.68631 A42 2.06480 0.00058 0.00000 -0.01669 -0.01705 2.04775 A43 1.87983 -0.00019 0.00000 0.00167 0.00135 1.88118 A44 2.08632 0.00059 0.00000 0.00608 0.00602 2.09235 A45 2.20601 -0.00055 0.00000 -0.00620 -0.00577 2.20023 A46 3.15849 -0.00089 0.00000 -0.00600 -0.00600 3.15249 A47 3.14823 0.00021 0.00000 0.00259 0.00259 3.15082 A48 3.15232 0.00028 0.00000 0.00402 0.00402 3.15633 A49 3.12199 0.00020 0.00000 0.00310 0.00310 3.12509 D1 -0.03815 0.00041 0.00000 0.02603 0.02594 -0.01221 D2 2.92753 -0.00027 0.00000 0.00815 0.00786 2.93539 D3 -2.99379 0.00056 0.00000 0.03336 0.03345 -2.96035 D4 -0.02811 -0.00011 0.00000 0.01548 0.01537 -0.01274 D5 2.71654 -0.00027 0.00000 0.01692 0.01698 2.73352 D6 0.03344 0.00029 0.00000 0.02539 0.02529 0.05873 D7 -1.92643 0.00031 0.00000 0.01542 0.01543 -1.91100 D8 -1.47629 -0.00003 0.00000 0.01047 0.01012 -1.46616 D9 -0.61111 -0.00044 0.00000 0.00968 0.00955 -0.60155 D10 2.98898 0.00012 0.00000 0.01815 0.01786 3.00685 D11 1.02911 0.00014 0.00000 0.00818 0.00801 1.03712 D12 1.47925 -0.00020 0.00000 0.00323 0.00270 1.48195 D13 0.57226 0.00022 0.00000 0.00523 0.00530 0.57755 D14 -3.05021 0.00043 0.00000 0.02491 0.02519 -3.02502 D15 -1.07405 0.00073 0.00000 0.02520 0.02516 -1.04889 D16 -1.49415 0.00064 0.00000 0.01629 0.01693 -1.47722 D17 -2.74459 -0.00046 0.00000 -0.01300 -0.01318 -2.75777 D18 -0.08387 -0.00025 0.00000 0.00668 0.00672 -0.07715 D19 1.89229 0.00005 0.00000 0.00696 0.00668 1.89897 D20 1.47219 -0.00004 0.00000 -0.00195 -0.00154 1.47065 D21 -2.72739 0.00051 0.00000 -0.04932 -0.04876 -2.77615 D22 -0.78573 0.00064 0.00000 -0.05339 -0.05325 -0.83898 D23 1.38595 0.00003 0.00000 -0.05087 -0.05042 1.33553 D24 -2.95558 0.00016 0.00000 -0.05494 -0.05491 -3.01049 D25 2.94554 0.00021 0.00000 -0.06709 -0.06789 2.87766 D26 1.01676 0.00038 0.00000 -0.06840 -0.06852 0.94824 D27 -1.17201 -0.00011 0.00000 -0.06211 -0.06283 -1.23485 D28 -3.10079 0.00006 0.00000 -0.06342 -0.06347 3.11893 D29 -3.04005 -0.00034 0.00000 0.01867 0.01825 -3.02179 D30 0.14030 0.00016 0.00000 0.01613 0.01579 0.15610 D31 1.97020 -0.00111 0.00000 -0.06912 -0.06985 1.90035 D32 1.70101 -0.00061 0.00000 -0.08868 -0.08885 1.61216 D33 -2.68858 -0.00064 0.00000 -0.05961 -0.05961 -2.74818 D34 -0.01590 -0.00043 0.00000 -0.05153 -0.05135 -0.06725 D35 -1.12848 -0.00055 0.00000 -0.07196 -0.07260 -1.20108 D36 -1.39768 -0.00006 0.00000 -0.09152 -0.09160 -1.48928 D37 0.49593 -0.00008 0.00000 -0.06245 -0.06236 0.43356 D38 -3.11458 0.00013 0.00000 -0.05438 -0.05411 3.11450 D39 2.95171 -0.00040 0.00000 0.02823 0.02864 2.98036 D40 -0.20184 0.00005 0.00000 0.02194 0.02227 -0.17957 D41 -1.73246 -0.00129 0.00000 -0.07614 -0.07526 -1.80772 D42 -1.38948 -0.00065 0.00000 -0.09275 -0.09281 -1.48228 D43 0.18802 -0.00043 0.00000 -0.05527 -0.05541 0.13261 D44 2.87130 -0.00088 0.00000 -0.05429 -0.05419 2.81711 D45 1.39588 -0.00079 0.00000 -0.08310 -0.08232 1.31356 D46 1.73887 -0.00015 0.00000 -0.09971 -0.09987 1.63900 D47 -2.96682 0.00007 0.00000 -0.06223 -0.06247 -3.02929 D48 -0.28354 -0.00038 0.00000 -0.06125 -0.06125 -0.34479 D49 -0.13362 0.00051 0.00000 0.07156 0.07155 -0.06207 D50 -0.54031 0.00000 0.00000 0.05496 0.05525 -0.48506 D51 -1.91267 0.00079 0.00000 0.07940 0.07948 -1.83319 D52 1.72754 0.00088 0.00000 0.07395 0.07399 1.80153 D53 0.31997 0.00006 0.00000 0.06299 0.06269 0.38266 D54 -0.08672 -0.00045 0.00000 0.04638 0.04639 -0.04033 D55 -1.45909 0.00034 0.00000 0.07083 0.07062 -1.38846 D56 2.18113 0.00043 0.00000 0.06538 0.06513 2.24626 D57 1.67530 0.00018 0.00000 0.05642 0.05632 1.73162 D58 1.26861 -0.00033 0.00000 0.03982 0.04002 1.30863 D59 -0.10375 0.00046 0.00000 0.06426 0.06425 -0.03950 D60 -2.74673 0.00056 0.00000 0.05881 0.05876 -2.68797 D61 -1.96533 -0.00006 0.00000 0.05929 0.05927 -1.90606 D62 -2.37202 -0.00057 0.00000 0.04268 0.04297 -2.32905 D63 2.53881 0.00022 0.00000 0.06713 0.06720 2.60601 D64 -0.10417 0.00032 0.00000 0.06168 0.06171 -0.04246 Item Value Threshold Converged? Maximum Force 0.004130 0.000450 NO RMS Force 0.000800 0.000300 NO Maximum Displacement 0.286444 0.001800 NO RMS Displacement 0.057050 0.001200 NO Predicted change in Energy=-6.877912D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698895 -1.145887 0.482803 2 1 0 1.195999 -1.701817 1.253068 3 6 0 -0.683620 -1.131761 0.459393 4 1 0 -1.219327 -1.685822 1.204613 5 6 0 1.443089 -0.294685 -0.306824 6 1 0 1.101062 -0.016389 -1.282827 7 6 0 -1.382212 -0.254989 -0.344277 8 1 0 -0.989779 0.045350 -1.295987 9 6 0 -2.801884 -0.175031 -0.232870 10 7 0 -3.934887 -0.119467 -0.124900 11 6 0 2.859403 -0.225690 -0.132596 12 7 0 3.986563 -0.174776 0.027026 13 6 0 1.141525 2.423362 -0.801865 14 6 0 -1.146563 2.472378 -0.698077 15 8 0 -0.027819 2.768690 -1.473714 16 8 0 -2.243040 2.821269 -0.988685 17 8 0 2.222944 2.690483 -1.212721 18 6 0 0.724287 1.659624 0.414080 19 1 0 1.376423 1.598280 1.253663 20 6 0 -0.655531 1.661684 0.456765 21 1 0 -1.256031 1.565831 1.331417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072137 0.000000 3 C 1.382785 2.118454 0.000000 4 H 2.119461 2.415864 1.072063 0.000000 5 C 1.379086 2.115263 2.410534 3.362761 0.000000 6 H 2.134234 3.046382 2.732119 3.789270 1.070987 7 C 2.410139 3.360357 1.379365 2.114918 2.825828 8 H 2.726676 3.785221 2.135576 3.050025 2.648191 9 C 3.702730 4.530139 2.425202 2.617888 4.247303 10 N 4.784849 5.543340 3.454979 3.405194 5.383904 11 C 2.427606 2.620291 3.704649 4.533889 1.428657 12 N 3.458258 3.409147 4.786791 5.547185 2.568092 13 C 3.819140 4.608993 4.190563 5.146355 2.779170 14 C 4.229898 5.168991 3.813643 4.573418 3.809988 15 O 4.436213 5.377593 4.402328 5.332523 3.592975 16 O 5.153502 6.108252 4.489451 5.115898 4.874592 17 O 4.462652 5.140723 5.084647 6.069990 3.215596 18 C 2.806468 3.496527 3.126673 3.948998 2.203566 19 H 2.929800 3.305026 3.511092 4.186365 2.454156 20 C 3.117307 3.921147 2.793587 3.476052 2.968948 21 H 3.448956 4.086088 2.892245 3.254331 3.664778 6 7 8 9 10 6 H 0.000000 7 C 2.665419 0.000000 8 H 2.091794 1.072361 0.000000 9 C 4.044820 1.426279 2.112465 0.000000 10 N 5.168385 2.565666 3.173684 1.139492 0.000000 11 C 2.111541 4.246995 4.030279 5.662402 6.795125 12 N 3.172841 5.382198 5.153912 6.793421 7.923101 13 C 2.487035 3.708395 3.231339 4.756666 5.717886 14 C 3.404072 2.760296 2.504504 3.156783 3.849798 15 O 3.011224 3.500377 2.893706 4.230913 5.042414 16 O 4.395661 3.258780 3.061180 3.140283 3.500915 17 O 2.930988 4.735732 4.162362 5.866872 6.855514 18 C 2.414637 2.945876 2.910023 4.027206 5.016331 19 H 3.019398 3.687559 3.809360 4.776260 5.749879 20 C 2.987930 2.200766 2.407571 2.907912 3.776905 21 H 3.859220 2.477752 3.047295 2.804862 3.483871 11 12 13 14 15 11 C 0.000000 12 N 1.139545 0.000000 13 C 3.227461 3.941018 0.000000 14 C 4.862829 5.820840 2.290965 0.000000 15 O 4.370465 5.199180 1.392120 1.393198 0.000000 16 O 6.004313 6.986838 3.412991 1.186777 2.268308 17 O 3.174243 3.585671 1.187276 3.415554 2.267194 18 C 2.900342 3.762616 1.495294 2.323261 2.315050 19 H 2.729068 3.385440 2.227360 3.307385 3.283343 20 C 4.032900 5.010618 2.322437 1.493987 2.312193 21 H 4.721195 5.675909 3.321826 2.225457 3.290006 16 17 18 19 20 16 O 0.000000 17 O 4.473512 0.000000 18 C 3.481694 2.440313 0.000000 19 H 4.429936 2.827111 1.064868 0.000000 20 C 2.440112 3.482992 1.380479 2.183552 0.000000 21 H 2.816591 4.454296 2.184483 2.633802 1.065272 21 21 H 0.000000 Stoichiometry C10H6N2O3 Framework group C1[X(C10H6N2O3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.769169 -2.166393 0.078746 2 1 0 1.295449 -2.923318 0.626079 3 6 0 -0.613130 -2.198344 0.060756 4 1 0 -1.119276 -2.984882 0.584676 5 6 0 1.472324 -1.076692 -0.390299 6 1 0 1.108584 -0.509160 -1.222533 7 6 0 -1.352802 -1.135137 -0.413715 8 1 0 -0.983126 -0.526576 -1.215558 9 6 0 -2.772982 -1.150199 -0.282809 10 7 0 -3.905859 -1.176216 -0.163004 11 6 0 2.887214 -1.014011 -0.202630 12 7 0 4.013641 -0.974725 -0.034756 13 6 0 1.066310 1.640817 0.026929 14 6 0 -1.220618 1.565764 0.140264 15 8 0 -0.122877 2.141008 -0.496179 16 8 0 -2.332487 1.948011 -0.021210 17 8 0 2.132248 2.068314 -0.274149 18 6 0 0.691879 0.507493 0.927640 19 1 0 1.355968 0.201205 1.701667 20 6 0 -0.686484 0.442731 0.968211 21 1 0 -1.272434 0.044479 1.763738 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9451287 0.5346696 0.3623289 Standard basis: 3-21G (6D, 7F) There are 147 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 147 basis functions, 243 primitive gaussians, 147 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 916.0385866783 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 147 RedAO= T NBF= 147 NBsUse= 147 1.00D-06 NBFU= 147 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=60876700. SCF Done: E(RHF) = -711.541148401 A.U. after 15 cycles Convg = 0.9567D-08 -V/T = 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000528807 0.000058135 0.000274098 2 1 0.000021835 -0.000019900 0.000007176 3 6 -0.000221486 0.000043458 -0.000076362 4 1 0.000018086 0.000005802 0.000028156 5 6 0.000755664 -0.000013868 0.000263203 6 1 -0.000267309 0.000077802 -0.000321393 7 6 0.000814239 0.000055899 -0.000495030 8 1 -0.000163382 -0.000213574 0.000250031 9 6 -0.000920801 0.000171571 0.000168663 10 7 -0.000025914 -0.000072813 -0.000030652 11 6 -0.000680110 0.000090894 -0.000107538 12 7 -0.000067378 -0.000030913 -0.000009158 13 6 0.000474246 -0.000217251 -0.000164445 14 6 -0.000279088 0.000295176 0.000110742 15 8 -0.000044919 -0.000091975 0.000110053 16 8 0.000011935 -0.000254305 -0.000153290 17 8 -0.000116619 0.000284959 0.000288146 18 6 -0.000815613 0.000020684 -0.000068611 19 1 0.000241242 -0.000432842 0.000118158 20 6 0.000628528 -0.000137390 -0.000080285 21 1 0.000108036 0.000380451 -0.000111664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000920801 RMS 0.000307814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000958688 RMS 0.000145157 Search for a saddle point. Step number 22 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 16 17 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.05305 0.00121 0.00573 0.00901 0.01100 Eigenvalues --- 0.01312 0.01368 0.01553 0.01769 0.02018 Eigenvalues --- 0.02067 0.02367 0.02771 0.03077 0.03563 Eigenvalues --- 0.03696 0.04332 0.04841 0.04905 0.07084 Eigenvalues --- 0.07175 0.07736 0.08767 0.09108 0.09631 Eigenvalues --- 0.10028 0.10851 0.11387 0.11598 0.14563 Eigenvalues --- 0.14919 0.15476 0.15555 0.16042 0.17513 Eigenvalues --- 0.19554 0.21334 0.22663 0.23879 0.24828 Eigenvalues --- 0.26519 0.28236 0.29938 0.30156 0.32087 Eigenvalues --- 0.33624 0.35288 0.40172 0.40361 0.41092 Eigenvalues --- 0.47545 0.49715 0.50630 0.64384 0.67251 Eigenvalues --- 1.44112 1.44200 Eigenvectors required to have negative eigenvalues: R8 R13 R9 R14 D5 1 0.46365 0.44519 0.27483 0.24902 0.19154 D17 R10 A20 A12 D13 1 -0.18906 0.17463 -0.16400 -0.16238 -0.16119 RFO step: Lambda0=4.242644430D-12 Lambda=-2.49071166D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05291462 RMS(Int)= 0.00112642 Iteration 2 RMS(Cart)= 0.00165319 RMS(Int)= 0.00031421 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00031421 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02605 0.00003 0.00000 -0.00001 -0.00001 2.02603 R2 2.61309 0.00034 0.00000 0.00189 0.00216 2.61525 R3 2.60610 -0.00013 0.00000 -0.00013 0.00001 2.60611 R4 2.02591 0.00001 0.00000 -0.00004 -0.00004 2.02587 R5 2.60662 0.00016 0.00000 0.00007 0.00021 2.60683 R6 2.02387 0.00030 0.00000 0.00305 0.00348 2.02735 R7 2.69977 -0.00075 0.00000 -0.00978 -0.00978 2.68999 R8 4.16414 -0.00006 0.00000 -0.00569 -0.00657 4.15757 R9 4.63768 -0.00012 0.00000 0.01162 0.01192 4.64960 R10 4.56300 0.00003 0.00000 -0.00276 -0.00268 4.56032 R11 2.02647 -0.00027 0.00000 -0.00365 -0.00344 2.02303 R12 2.69528 0.00096 0.00000 0.01330 0.01330 2.70858 R13 4.15884 0.00001 0.00000 0.00114 0.00055 4.15940 R14 4.68227 0.00001 0.00000 -0.02521 -0.02497 4.65730 R15 4.54965 0.00006 0.00000 0.01777 0.01785 4.56750 R16 2.15333 0.00002 0.00000 0.00008 0.00008 2.15340 R17 2.15343 -0.00007 0.00000 -0.00020 -0.00020 2.15323 R18 2.63073 0.00008 0.00000 0.00218 0.00235 2.63307 R19 2.24363 -0.00014 0.00000 -0.00111 -0.00111 2.24252 R20 2.82570 -0.00004 0.00000 -0.00257 -0.00266 2.82304 R21 2.63276 -0.00001 0.00000 -0.00038 -0.00017 2.63259 R22 2.24268 -0.00005 0.00000 0.00009 0.00009 2.24277 R23 2.82323 0.00003 0.00000 0.00274 0.00269 2.82592 R24 2.01231 0.00028 0.00000 0.00237 0.00261 2.01492 R25 2.60873 -0.00038 0.00000 -0.00215 -0.00266 2.60607 R26 2.01307 -0.00019 0.00000 -0.00119 -0.00100 2.01207 A1 2.07262 0.00010 0.00000 0.00238 0.00243 2.07505 A2 2.07282 0.00007 0.00000 0.00119 0.00130 2.07412 A3 2.12178 -0.00018 0.00000 -0.00339 -0.00359 2.11818 A4 2.07436 -0.00008 0.00000 -0.00177 -0.00172 2.07265 A5 2.12083 0.00010 0.00000 0.00040 0.00020 2.12104 A6 2.07195 -0.00002 0.00000 0.00145 0.00155 2.07350 A7 2.10580 -0.00008 0.00000 -0.00371 -0.00358 2.10222 A8 2.08857 -0.00001 0.00000 0.00135 0.00158 2.09015 A9 1.75591 -0.00004 0.00000 -0.01033 -0.01104 1.74487 A10 1.66830 -0.00013 0.00000 -0.03646 -0.03677 1.63153 A11 1.99894 0.00012 0.00000 0.00457 0.00430 2.00324 A12 1.95019 0.00010 0.00000 0.01179 0.01106 1.96125 A13 1.81384 -0.00001 0.00000 0.00520 0.00529 1.81912 A14 1.48282 -0.00002 0.00000 0.02403 0.02453 1.50735 A15 2.10571 -0.00001 0.00000 0.00170 0.00184 2.10755 A16 2.08775 -0.00001 0.00000 -0.00109 -0.00088 2.08687 A17 1.74597 -0.00013 0.00000 0.00068 0.00004 1.74601 A18 1.61809 -0.00007 0.00000 0.02073 0.02055 1.63864 A19 2.00190 0.00002 0.00000 -0.00352 -0.00380 1.99810 A20 1.95601 0.00004 0.00000 0.00536 0.00485 1.96085 A21 1.82493 0.00004 0.00000 -0.00348 -0.00334 1.82159 A22 1.52745 0.00003 0.00000 -0.02186 -0.02154 1.50591 A23 2.14393 0.00010 0.00000 0.00156 0.00170 2.14563 A24 1.85956 -0.00010 0.00000 -0.00294 -0.00339 1.85616 A25 2.27900 0.00001 0.00000 0.00206 0.00221 2.28121 A26 2.14486 0.00007 0.00000 -0.00013 0.00001 2.14487 A27 1.85650 -0.00016 0.00000 0.00035 -0.00001 1.85649 A28 2.28164 0.00009 0.00000 -0.00045 -0.00030 2.28134 A29 1.93164 0.00006 0.00000 0.00088 0.00081 1.93245 A30 1.66687 -0.00002 0.00000 0.00068 0.00083 1.66770 A31 1.91504 0.00014 0.00000 -0.00855 -0.00937 1.90567 A32 1.30727 0.00002 0.00000 0.02021 0.02100 1.32827 A33 2.00263 0.00001 0.00000 0.02188 0.02146 2.02409 A34 1.75049 0.00001 0.00000 -0.03660 -0.03702 1.71347 A35 2.09403 -0.00003 0.00000 -0.00413 -0.00419 2.08984 A36 1.87893 0.00005 0.00000 0.00324 0.00301 1.88194 A37 2.19916 -0.00003 0.00000 -0.00013 0.00021 2.19937 A38 1.65360 -0.00009 0.00000 0.00855 0.00867 1.66227 A39 1.89387 0.00001 0.00000 0.01128 0.01059 1.90446 A40 1.32423 0.00000 0.00000 -0.00667 -0.00618 1.31804 A41 1.68631 0.00005 0.00000 0.03403 0.03363 1.71994 A42 2.04775 -0.00003 0.00000 -0.02412 -0.02436 2.02339 A43 1.88118 0.00015 0.00000 -0.00014 -0.00047 1.88071 A44 2.09235 -0.00015 0.00000 -0.00156 -0.00152 2.09082 A45 2.20023 0.00000 0.00000 -0.00006 0.00026 2.20050 A46 3.15249 0.00014 0.00000 0.00257 0.00257 3.15506 A47 3.15082 0.00006 0.00000 0.00226 0.00226 3.15308 A48 3.15633 -0.00010 0.00000 -0.00228 -0.00228 3.15406 A49 3.12509 0.00002 0.00000 0.00142 0.00142 3.12651 D1 -0.01221 0.00003 0.00000 0.01320 0.01318 0.00097 D2 2.93539 0.00001 0.00000 0.01379 0.01355 2.94894 D3 -2.96035 0.00003 0.00000 0.01196 0.01218 -2.94816 D4 -0.01274 0.00001 0.00000 0.01256 0.01255 -0.00019 D5 2.73352 0.00006 0.00000 0.01809 0.01817 2.75168 D6 0.05873 -0.00006 0.00000 0.01149 0.01139 0.07012 D7 -1.91100 -0.00001 0.00000 0.01168 0.01186 -1.89914 D8 -1.46616 0.00004 0.00000 0.00431 0.00390 -1.46226 D9 -0.60155 0.00006 0.00000 0.01946 0.01929 -0.58227 D10 3.00685 -0.00006 0.00000 0.01286 0.01251 3.01935 D11 1.03712 -0.00001 0.00000 0.01304 0.01298 1.05010 D12 1.48195 0.00004 0.00000 0.00567 0.00502 1.48697 D13 0.57755 0.00003 0.00000 0.01316 0.01332 0.59087 D14 -3.02502 0.00004 0.00000 0.00505 0.00535 -3.01967 D15 -1.04889 0.00000 0.00000 0.00076 0.00088 -1.04801 D16 -1.47722 0.00004 0.00000 -0.00839 -0.00783 -1.48505 D17 -2.75777 0.00000 0.00000 0.01341 0.01333 -2.74443 D18 -0.07715 0.00002 0.00000 0.00530 0.00537 -0.07179 D19 1.89897 -0.00002 0.00000 0.00101 0.00090 1.89987 D20 1.47065 0.00002 0.00000 -0.00814 -0.00782 1.46283 D21 -2.77615 -0.00023 0.00000 -0.06763 -0.06725 -2.84340 D22 -0.83898 -0.00015 0.00000 -0.06588 -0.06588 -0.90487 D23 1.33553 -0.00020 0.00000 -0.06676 -0.06634 1.26919 D24 -3.01049 -0.00012 0.00000 -0.06500 -0.06497 -3.07546 D25 2.87766 0.00008 0.00000 -0.04858 -0.04895 2.82871 D26 0.94824 -0.00004 0.00000 -0.05417 -0.05424 0.89400 D27 -1.23485 0.00004 0.00000 -0.05085 -0.05121 -1.28605 D28 3.11893 -0.00009 0.00000 -0.05644 -0.05650 3.06242 D29 -3.02179 0.00014 0.00000 0.03783 0.03747 -2.98432 D30 0.15610 0.00006 0.00000 0.02000 0.01969 0.17579 D31 1.90035 0.00007 0.00000 -0.05377 -0.05451 1.84584 D32 1.61216 -0.00009 0.00000 -0.07986 -0.07970 1.53246 D33 -2.74818 -0.00007 0.00000 -0.04382 -0.04387 -2.79205 D34 -0.06725 -0.00009 0.00000 -0.04559 -0.04546 -0.11271 D35 -1.20108 -0.00002 0.00000 -0.07346 -0.07416 -1.27525 D36 -1.48928 -0.00018 0.00000 -0.09956 -0.09935 -1.58863 D37 0.43356 -0.00016 0.00000 -0.06351 -0.06352 0.37004 D38 3.11450 -0.00018 0.00000 -0.06529 -0.06511 3.04939 D39 2.98036 0.00005 0.00000 0.02288 0.02322 3.00358 D40 -0.17957 0.00001 0.00000 0.01099 0.01123 -0.16834 D41 -1.80772 -0.00007 0.00000 -0.05573 -0.05508 -1.86280 D42 -1.48228 -0.00009 0.00000 -0.07506 -0.07495 -1.55723 D43 0.13261 -0.00007 0.00000 -0.04045 -0.04053 0.09208 D44 2.81711 -0.00006 0.00000 -0.04382 -0.04372 2.77339 D45 1.31356 -0.00011 0.00000 -0.06889 -0.06836 1.24520 D46 1.63900 -0.00013 0.00000 -0.08822 -0.08823 1.55077 D47 -3.02929 -0.00011 0.00000 -0.05362 -0.05381 -3.08311 D48 -0.34479 -0.00010 0.00000 -0.05699 -0.05701 -0.40180 D49 -0.06207 0.00000 0.00000 0.06727 0.06737 0.00530 D50 -0.48506 0.00005 0.00000 0.05651 0.05705 -0.42801 D51 -1.83319 0.00003 0.00000 0.05324 0.05354 -1.77965 D52 1.80153 0.00007 0.00000 0.05737 0.05761 1.85914 D53 0.38266 0.00003 0.00000 0.05471 0.05417 0.43682 D54 -0.04033 0.00008 0.00000 0.04396 0.04384 0.00351 D55 -1.38846 0.00006 0.00000 0.04068 0.04034 -1.34812 D56 2.24626 0.00011 0.00000 0.04482 0.04441 2.29066 D57 1.73162 0.00006 0.00000 0.06597 0.06580 1.79741 D58 1.30863 0.00011 0.00000 0.05522 0.05548 1.36410 D59 -0.03950 0.00009 0.00000 0.05194 0.05197 0.01247 D60 -2.68797 0.00013 0.00000 0.05608 0.05604 -2.63193 D61 -1.90606 0.00004 0.00000 0.06280 0.06267 -1.84338 D62 -2.32905 0.00009 0.00000 0.05204 0.05235 -2.27669 D63 2.60601 0.00007 0.00000 0.04877 0.04884 2.65485 D64 -0.04246 0.00011 0.00000 0.05291 0.05291 0.01046 Item Value Threshold Converged? Maximum Force 0.000959 0.000450 NO RMS Force 0.000145 0.000300 YES Maximum Displacement 0.269487 0.001800 NO RMS Displacement 0.052980 0.001200 NO Predicted change in Energy=-1.437849D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701274 -1.139894 0.478102 2 1 0 1.215468 -1.692061 1.239797 3 6 0 -0.682624 -1.130643 0.477860 4 1 0 -1.202116 -1.675842 1.240855 5 6 0 1.424897 -0.286303 -0.327904 6 1 0 1.050321 -0.000494 -1.291731 7 6 0 -1.398055 -0.268536 -0.327056 8 1 0 -1.031015 0.009713 -1.293450 9 6 0 -2.822163 -0.187410 -0.186566 10 7 0 -3.953062 -0.133783 -0.057241 11 6 0 2.840409 -0.218195 -0.193783 12 7 0 3.971791 -0.171887 -0.066711 13 6 0 1.183183 2.448916 -0.738092 14 6 0 -1.109292 2.454371 -0.756771 15 8 0 0.043452 2.773777 -1.470853 16 8 0 -2.197033 2.763518 -1.117048 17 8 0 2.276624 2.768885 -1.070114 18 6 0 0.715555 1.651393 0.435356 19 1 0 1.339108 1.560614 1.295492 20 6 0 -0.663465 1.662852 0.431082 21 1 0 -1.293762 1.591644 1.286261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072130 0.000000 3 C 1.383929 2.120964 0.000000 4 H 2.119417 2.417639 1.072043 0.000000 5 C 1.379092 2.116058 2.409110 3.360509 0.000000 6 H 2.133629 3.049148 2.722460 3.780775 1.072827 7 C 2.411374 3.363324 1.379478 2.115950 2.823008 8 H 2.731450 3.789467 2.135259 3.048455 2.655450 9 C 3.709935 4.538827 2.430798 2.622501 4.250562 10 N 4.791836 5.551958 3.460611 3.410381 5.386926 11 C 2.424222 2.620661 3.700733 4.530444 1.423481 12 N 3.454004 3.408109 4.783236 5.544450 2.562807 13 C 3.819807 4.589202 4.215806 5.159410 2.776347 14 C 4.209727 5.155937 3.815584 4.588876 3.757304 15 O 4.421309 5.353966 4.423705 5.357603 3.546662 16 O 5.116768 6.087040 4.472321 5.124206 4.800264 17 O 4.489683 5.134372 5.134169 6.099000 3.257374 18 C 2.791650 3.475013 3.113910 3.923874 2.200090 19 H 2.892698 3.255500 3.463926 4.115270 2.460462 20 C 3.117709 3.929357 2.793953 3.477464 2.955761 21 H 3.477727 4.132929 2.904798 3.269086 3.677407 6 7 8 9 10 6 H 0.000000 7 C 2.645182 0.000000 8 H 2.081362 1.070542 0.000000 9 C 4.031434 1.433319 2.114773 0.000000 10 N 5.155150 2.572746 3.176029 1.139532 0.000000 11 C 2.111231 4.240857 4.031021 5.662660 6.795367 12 N 3.172544 5.377022 5.154216 6.795029 7.924950 13 C 2.514713 3.770449 3.340780 4.826717 5.789206 14 C 3.313076 2.771689 2.504097 3.199698 3.908313 15 O 2.956763 3.555543 2.970858 4.316222 5.140460 16 O 4.267972 3.233544 2.995689 3.156669 3.549814 17 O 3.036839 4.825072 4.313164 5.959695 6.946969 18 C 2.413220 2.955460 2.955400 4.035274 5.022498 19 H 3.035486 3.670219 3.837368 4.750606 5.719084 20 C 2.944804 2.201058 2.417018 2.909457 3.779922 21 H 3.830884 2.464536 3.037508 2.769524 3.442960 11 12 13 14 15 11 C 0.000000 12 N 1.139438 0.000000 13 C 3.186872 3.885318 0.000000 14 C 4.802052 5.761147 2.292558 0.000000 15 O 4.290194 5.106897 1.393363 1.393109 0.000000 16 O 5.926116 6.911888 3.415910 1.186824 2.268272 17 O 3.163615 3.539569 1.186689 3.414898 2.268848 18 C 2.899341 3.765566 1.493887 2.322931 2.311948 19 H 2.763332 3.433391 2.224602 3.317415 3.286814 20 C 4.025658 5.009956 2.322708 1.495412 2.313275 21 H 4.749464 5.715472 3.311824 2.225378 3.284396 16 17 18 19 20 16 O 0.000000 17 O 4.473906 0.000000 18 C 3.482808 2.439706 0.000000 19 H 4.446528 2.816904 1.066251 0.000000 20 C 2.441312 3.481525 1.379074 2.183564 0.000000 21 H 2.822248 4.436897 2.182880 2.633068 1.064743 21 21 H 0.000000 Stoichiometry C10H6N2O3 Framework group C1[X(C10H6N2O3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.676275 -2.188760 0.081031 2 1 0 1.189584 -2.958340 0.622994 3 6 0 -0.707611 -2.178297 0.083854 4 1 0 -1.227980 -2.940485 0.629346 5 6 0 1.401138 -1.121099 -0.405351 6 1 0 1.027214 -0.538284 -1.224781 7 6 0 -1.421792 -1.101234 -0.398680 8 1 0 -1.054108 -0.525615 -1.223016 9 6 0 -2.845856 -1.068264 -0.239435 10 7 0 -3.976738 -1.058047 -0.099667 11 6 0 2.816679 -1.101736 -0.256465 12 7 0 3.948070 -1.100382 -0.121292 13 6 0 1.162654 1.599939 0.091821 14 6 0 -1.129807 1.613850 0.076008 15 8 0 0.023542 2.145821 -0.496309 16 8 0 -2.217074 2.024246 -0.164774 17 8 0 2.256569 2.008856 -0.118817 18 6 0 0.693724 0.466101 0.944003 19 1 0 1.316879 0.101085 1.728434 20 6 0 -0.685280 0.479954 0.943726 21 1 0 -1.315950 0.136537 1.729855 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9432617 0.5348536 0.3617515 Standard basis: 3-21G (6D, 7F) There are 147 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 147 basis functions, 243 primitive gaussians, 147 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 915.7691595553 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 147 RedAO= T NBF= 147 NBsUse= 147 1.00D-06 NBFU= 147 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=60876700. SCF Done: E(RHF) = -711.541172137 A.U. after 15 cycles Convg = 0.7315D-08 -V/T = 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001092010 -0.000134342 -0.000277322 2 1 -0.000055342 -0.000003235 -0.000048560 3 6 0.000541930 -0.000332905 0.000099395 4 1 -0.000147930 0.000011727 -0.000042581 5 6 -0.003051078 0.000433670 -0.001006341 6 1 0.000508774 -0.000073565 0.000597162 7 6 -0.004133137 0.000008169 0.001614845 8 1 0.000421689 0.000376738 -0.000640721 9 6 0.003936000 -0.000455847 -0.000387818 10 7 0.000172146 0.000204439 0.000085651 11 6 0.002723293 0.000053632 0.000214826 12 7 0.000236080 0.000062075 0.000002663 13 6 -0.000866989 0.000241960 0.000156470 14 6 0.000949536 -0.000510493 -0.000148291 15 8 0.000015749 0.000214800 -0.000205754 16 8 -0.000151343 0.000221490 0.000117011 17 8 0.000280215 -0.000303276 -0.000424049 18 6 0.001731949 -0.000084508 0.001477314 19 1 -0.000671952 0.000412129 -0.000602410 20 6 -0.001193073 0.000005040 -0.000855463 21 1 -0.000154509 -0.000347699 0.000273974 ------------------------------------------------------------------- Cartesian Forces: Max 0.004133137 RMS 0.001037617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004125728 RMS 0.000481390 Search for a saddle point. Step number 23 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 16 17 18 19 20 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.05314 -0.00107 0.00154 0.00716 0.00917 Eigenvalues --- 0.01176 0.01388 0.01483 0.01766 0.02024 Eigenvalues --- 0.02072 0.02346 0.02830 0.02959 0.03616 Eigenvalues --- 0.03690 0.04335 0.04803 0.04893 0.07100 Eigenvalues --- 0.07184 0.07705 0.08989 0.09115 0.09875 Eigenvalues --- 0.10073 0.10861 0.11400 0.11600 0.14602 Eigenvalues --- 0.14926 0.15486 0.15554 0.16051 0.17639 Eigenvalues --- 0.19566 0.21347 0.22631 0.24808 0.26500 Eigenvalues --- 0.27145 0.28274 0.29966 0.30185 0.32119 Eigenvalues --- 0.33871 0.35286 0.40174 0.40372 0.41084 Eigenvalues --- 0.47540 0.49700 0.50857 0.64389 0.67259 Eigenvalues --- 1.44118 1.44201 Eigenvectors required to have negative eigenvalues: R8 R13 R9 R14 D5 1 -0.46455 -0.44482 -0.27331 -0.24750 -0.18851 D17 R10 A20 A12 D13 1 0.18795 -0.17408 0.16556 0.16320 0.16156 RFO step: Lambda0=1.108098321D-06 Lambda=-1.07355600D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.681 Iteration 1 RMS(Cart)= 0.05617375 RMS(Int)= 0.00138751 Iteration 2 RMS(Cart)= 0.00193325 RMS(Int)= 0.00039415 Iteration 3 RMS(Cart)= 0.00000146 RMS(Int)= 0.00039415 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039415 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02603 -0.00006 0.00000 -0.00058 -0.00058 2.02545 R2 2.61525 -0.00058 0.00000 -0.00180 -0.00174 2.61350 R3 2.60611 0.00059 0.00000 0.00302 0.00300 2.60911 R4 2.02587 0.00004 0.00000 0.00023 0.00023 2.02610 R5 2.60683 -0.00026 0.00000 -0.00012 -0.00005 2.60679 R6 2.02735 -0.00072 0.00000 -0.00776 -0.00743 2.01992 R7 2.68999 0.00297 0.00000 0.05250 0.05250 2.74249 R8 4.15757 -0.00005 0.00000 -0.07161 -0.07134 4.08622 R9 4.64960 0.00010 0.00000 -0.15047 -0.15009 4.49951 R10 4.56032 -0.00011 0.00000 0.03331 0.03299 4.59331 R11 2.02303 0.00078 0.00000 0.00463 0.00503 2.02806 R12 2.70858 -0.00413 0.00000 -0.06089 -0.06089 2.64769 R13 4.15940 -0.00003 0.00000 0.07629 0.07536 4.23476 R14 4.65730 -0.00013 0.00000 0.07363 0.07386 4.73116 R15 4.56750 -0.00012 0.00000 0.09133 0.09130 4.65880 R16 2.15340 -0.00015 0.00000 -0.00065 -0.00065 2.15275 R17 2.15323 0.00024 0.00000 0.00087 0.00087 2.15409 R18 2.63307 -0.00015 0.00000 0.00392 0.00388 2.63696 R19 2.24252 0.00030 0.00000 0.00153 0.00153 2.24404 R20 2.82304 0.00017 0.00000 -0.00173 -0.00166 2.82138 R21 2.63259 -0.00010 0.00000 0.00711 0.00703 2.63963 R22 2.24277 0.00016 0.00000 0.00187 0.00187 2.24464 R23 2.82592 -0.00011 0.00000 -0.00373 -0.00376 2.82216 R24 2.01492 -0.00088 0.00000 -0.00437 -0.00464 2.01028 R25 2.60607 0.00057 0.00000 0.00900 0.00903 2.61511 R26 2.01207 0.00038 0.00000 0.00252 0.00278 2.01485 A1 2.07505 -0.00022 0.00000 0.00487 0.00527 2.08032 A2 2.07412 -0.00015 0.00000 0.00583 0.00608 2.08020 A3 2.11818 0.00037 0.00000 -0.01131 -0.01202 2.10617 A4 2.07265 0.00030 0.00000 0.00802 0.00819 2.08084 A5 2.12104 -0.00033 0.00000 -0.01134 -0.01194 2.10910 A6 2.07350 0.00002 0.00000 0.00288 0.00327 2.07677 A7 2.10222 0.00014 0.00000 -0.00019 -0.00044 2.10177 A8 2.09015 0.00011 0.00000 -0.00439 -0.00428 2.08587 A9 1.74487 0.00004 0.00000 -0.00726 -0.00807 1.73680 A10 1.63153 0.00018 0.00000 -0.01656 -0.01683 1.61470 A11 2.00324 -0.00030 0.00000 -0.01228 -0.01290 1.99034 A12 1.96125 -0.00014 0.00000 0.06869 0.06885 2.03010 A13 1.81912 -0.00008 0.00000 -0.00650 -0.00634 1.81278 A14 1.50735 0.00005 0.00000 -0.01545 -0.01558 1.49176 A15 2.10755 -0.00006 0.00000 -0.00679 -0.00720 2.10035 A16 2.08687 0.00002 0.00000 0.01538 0.01558 2.10245 A17 1.74601 0.00031 0.00000 -0.04406 -0.04477 1.70124 A18 1.63864 0.00022 0.00000 -0.07114 -0.07129 1.56735 A19 1.99810 0.00008 0.00000 0.00133 0.00127 1.99937 A20 1.96085 -0.00010 0.00000 0.01783 0.01645 1.97731 A21 1.82159 -0.00019 0.00000 0.01141 0.01182 1.83341 A22 1.50591 -0.00020 0.00000 0.04063 0.04137 1.54728 A23 2.14563 -0.00020 0.00000 0.00380 0.00372 2.14934 A24 1.85616 0.00020 0.00000 -0.00184 -0.00304 1.85312 A25 2.28121 0.00000 0.00000 -0.00096 -0.00104 2.28017 A26 2.14487 -0.00014 0.00000 -0.00161 -0.00120 2.14367 A27 1.85649 0.00039 0.00000 -0.00207 -0.00292 1.85357 A28 2.28134 -0.00025 0.00000 0.00351 0.00394 2.28528 A29 1.93245 -0.00018 0.00000 -0.00826 -0.00943 1.92301 A30 1.66770 -0.00008 0.00000 0.06670 0.06657 1.73427 A31 1.90567 -0.00031 0.00000 0.01046 0.00983 1.91550 A32 1.32827 -0.00012 0.00000 0.06994 0.07023 1.39850 A33 2.02409 0.00009 0.00000 -0.04966 -0.05019 1.97389 A34 1.71347 -0.00010 0.00000 0.01757 0.01757 1.73104 A35 2.08984 0.00012 0.00000 -0.00489 -0.00456 2.08528 A36 1.88194 -0.00013 0.00000 -0.00397 -0.00488 1.87706 A37 2.19937 0.00004 0.00000 -0.00150 -0.00122 2.19815 A38 1.66227 0.00017 0.00000 0.01366 0.01390 1.67617 A39 1.90446 0.00009 0.00000 -0.02586 -0.02677 1.87769 A40 1.31804 -0.00003 0.00000 0.04254 0.04299 1.36104 A41 1.71994 -0.00002 0.00000 -0.05064 -0.05097 1.66896 A42 2.02339 0.00007 0.00000 0.00784 0.00658 2.02998 A43 1.88071 -0.00027 0.00000 -0.00020 -0.00026 1.88045 A44 2.09082 0.00034 0.00000 0.00833 0.00836 2.09919 A45 2.20050 -0.00009 0.00000 -0.00186 -0.00191 2.19859 A46 3.15506 -0.00038 0.00000 0.00013 0.00013 3.15519 A47 3.15308 -0.00012 0.00000 -0.00610 -0.00610 3.14698 A48 3.15406 0.00034 0.00000 -0.00145 -0.00145 3.15260 A49 3.12651 0.00002 0.00000 0.00181 0.00181 3.12831 D1 0.00097 0.00002 0.00000 -0.00212 -0.00175 -0.00078 D2 2.94894 -0.00002 0.00000 -0.00440 -0.00414 2.94481 D3 -2.94816 0.00005 0.00000 0.00087 0.00150 -2.94667 D4 -0.00019 0.00001 0.00000 -0.00141 -0.00090 -0.00108 D5 2.75168 -0.00012 0.00000 -0.01168 -0.01157 2.74012 D6 0.07012 0.00006 0.00000 0.03325 0.03334 0.10345 D7 -1.89914 0.00009 0.00000 0.04819 0.04844 -1.85070 D8 -1.46226 -0.00010 0.00000 0.06066 0.06091 -1.40135 D9 -0.58227 -0.00015 0.00000 -0.01478 -0.01489 -0.59716 D10 3.01935 0.00003 0.00000 0.03016 0.03001 3.04936 D11 1.05010 0.00006 0.00000 0.04509 0.04511 1.09521 D12 1.48697 -0.00013 0.00000 0.05756 0.05758 1.54455 D13 0.59087 -0.00001 0.00000 -0.04400 -0.04350 0.54737 D14 -3.01967 0.00009 0.00000 -0.01944 -0.01890 -3.03857 D15 -1.04801 0.00008 0.00000 -0.02922 -0.02897 -1.07699 D16 -1.48505 -0.00002 0.00000 -0.01217 -0.01204 -1.49709 D17 -2.74443 -0.00002 0.00000 -0.04573 -0.04535 -2.78978 D18 -0.07179 0.00008 0.00000 -0.02117 -0.02075 -0.09254 D19 1.89987 0.00007 0.00000 -0.03095 -0.03082 1.86905 D20 1.46283 -0.00003 0.00000 -0.01391 -0.01389 1.44895 D21 -2.84340 0.00035 0.00000 -0.01975 -0.01979 -2.86319 D22 -0.90487 0.00010 0.00000 0.00580 0.00648 -0.89839 D23 1.26919 0.00024 0.00000 -0.00929 -0.00933 1.25986 D24 -3.07546 -0.00001 0.00000 0.01626 0.01693 -3.05852 D25 2.82871 -0.00024 0.00000 0.06964 0.06932 2.89803 D26 0.89400 -0.00004 0.00000 0.07025 0.07035 0.96436 D27 -1.28605 -0.00016 0.00000 0.07207 0.07179 -1.21426 D28 3.06242 0.00004 0.00000 0.07269 0.07283 3.13525 D29 -2.98432 -0.00025 0.00000 0.13966 0.13960 -2.84472 D30 0.17579 -0.00010 0.00000 0.08901 0.08883 0.26462 D31 1.84584 -0.00026 0.00000 -0.03525 -0.03521 1.81064 D32 1.53246 0.00002 0.00000 -0.03036 -0.03068 1.50178 D33 -2.79205 0.00006 0.00000 -0.05132 -0.05135 -2.84341 D34 -0.11271 0.00014 0.00000 -0.07139 -0.07139 -0.18410 D35 -1.27525 -0.00009 0.00000 -0.09140 -0.09129 -1.36654 D36 -1.58863 0.00019 0.00000 -0.08651 -0.08677 -1.67540 D37 0.37004 0.00023 0.00000 -0.10747 -0.10744 0.26260 D38 3.04939 0.00031 0.00000 -0.12754 -0.12748 2.92191 D39 3.00358 -0.00004 0.00000 -0.06717 -0.06687 2.93671 D40 -0.16834 0.00000 0.00000 -0.07223 -0.07190 -0.24024 D41 -1.86280 -0.00001 0.00000 0.04765 0.04845 -1.81434 D42 -1.55723 0.00006 0.00000 0.06667 0.06633 -1.49090 D43 0.09208 0.00009 0.00000 0.02504 0.02492 0.11700 D44 2.77339 0.00002 0.00000 0.03619 0.03612 2.80951 D45 1.24520 0.00004 0.00000 0.04191 0.04271 1.28791 D46 1.55077 0.00012 0.00000 0.06093 0.06059 1.61136 D47 -3.08311 0.00014 0.00000 0.01930 0.01918 -3.06392 D48 -0.40180 0.00007 0.00000 0.03045 0.03038 -0.37142 D49 0.00530 0.00026 0.00000 -0.04537 -0.04524 -0.03994 D50 -0.42801 0.00008 0.00000 -0.02047 -0.02021 -0.44823 D51 -1.77965 0.00014 0.00000 -0.05034 -0.05007 -1.82972 D52 1.85914 0.00008 0.00000 -0.06587 -0.06559 1.79355 D53 0.43682 0.00015 0.00000 -0.04573 -0.04601 0.39081 D54 0.00351 -0.00003 0.00000 -0.02082 -0.02098 -0.01747 D55 -1.34812 0.00003 0.00000 -0.05070 -0.05084 -1.39896 D56 2.29066 -0.00003 0.00000 -0.06623 -0.06635 2.22431 D57 1.79741 -0.00002 0.00000 0.03287 0.03278 1.83019 D58 1.36410 -0.00020 0.00000 0.05778 0.05781 1.42191 D59 0.01247 -0.00014 0.00000 0.02790 0.02795 0.04042 D60 -2.63193 -0.00020 0.00000 0.01237 0.01243 -2.61950 D61 -1.84338 0.00009 0.00000 0.00998 0.00985 -1.83353 D62 -2.27669 -0.00009 0.00000 0.03488 0.03488 -2.24181 D63 2.65485 -0.00003 0.00000 0.00501 0.00502 2.65988 D64 0.01046 -0.00009 0.00000 -0.01052 -0.01049 -0.00004 Item Value Threshold Converged? Maximum Force 0.004126 0.000450 NO RMS Force 0.000481 0.000300 NO Maximum Displacement 0.245671 0.001800 NO RMS Displacement 0.056368 0.001200 NO Predicted change in Energy=-2.362448D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.683590 -1.122201 0.527810 2 1 0 1.198869 -1.625141 1.321749 3 6 0 -0.699366 -1.119515 0.516382 4 1 0 -1.230292 -1.621052 1.301314 5 6 0 1.396623 -0.303841 -0.325507 6 1 0 1.025691 -0.088315 -1.304537 7 6 0 -1.397892 -0.299640 -0.345450 8 1 0 -0.988356 -0.046938 -1.304713 9 6 0 -2.793990 -0.211327 -0.266797 10 7 0 -3.928836 -0.151791 -0.187244 11 6 0 2.842223 -0.240926 -0.213934 12 7 0 3.976429 -0.193882 -0.110375 13 6 0 1.169399 2.474719 -0.753982 14 6 0 -1.119953 2.483565 -0.709629 15 8 0 0.012311 2.771438 -1.475297 16 8 0 -2.211908 2.835300 -1.017554 17 8 0 2.242253 2.890388 -1.047836 18 6 0 0.736862 1.625198 0.395064 19 1 0 1.386923 1.500669 1.227874 20 6 0 -0.645791 1.659052 0.441742 21 1 0 -1.245294 1.564875 1.318405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071821 0.000000 3 C 1.383006 2.123104 0.000000 4 H 2.123701 2.429251 1.072165 0.000000 5 C 1.380680 2.120941 2.401515 3.358910 0.000000 6 H 2.131536 3.047819 2.712000 3.772161 1.068897 7 C 2.402449 3.358523 1.379452 2.118030 2.794590 8 H 2.703652 3.764702 2.133149 3.054135 2.590940 9 C 3.681665 4.523856 2.413633 2.625156 4.192046 10 N 4.767334 5.544474 3.443989 3.414187 5.329424 11 C 2.446737 2.641019 3.721308 4.559177 1.451263 12 N 3.480208 3.437197 4.807565 5.580289 2.591094 13 C 3.849264 4.595474 4.245542 5.172823 2.820571 14 C 4.217295 5.136624 3.829123 4.572083 3.774962 15 O 4.429840 5.344277 4.428632 5.342995 3.563100 16 O 5.141388 6.082867 4.503477 5.118572 4.832663 17 O 4.583990 5.205151 5.213370 6.158747 3.382300 18 C 2.751120 3.411290 3.100148 3.902451 2.162336 19 H 2.804321 3.132869 3.424060 4.074353 2.381038 20 C 3.083834 3.868218 2.780085 3.440870 2.934804 21 H 3.400884 4.018725 2.854335 3.186008 3.629638 6 7 8 9 10 6 H 0.000000 7 C 2.615007 0.000000 8 H 2.014472 1.073202 0.000000 9 C 3.960051 1.401098 2.089164 0.000000 10 N 5.079342 2.540190 3.147404 1.139188 0.000000 11 C 2.124262 4.242560 3.987576 5.636538 6.771698 12 N 3.184968 5.380500 5.108535 6.772248 7.905751 13 C 2.625435 3.801967 3.364218 4.812551 5.762964 14 C 3.401804 2.820658 2.602861 3.203271 3.886877 15 O 3.038797 3.563250 2.995609 4.269975 5.073163 16 O 4.371719 3.307899 3.144333 3.191299 3.544005 17 O 3.227784 4.890837 4.373866 5.966105 6.933817 18 C 2.430677 2.968256 2.943069 4.034576 5.026482 19 H 3.011389 3.670376 3.801451 4.758677 5.743734 20 C 2.982722 2.240938 2.465330 2.935150 3.801732 21 H 3.843206 2.503621 3.089450 2.840109 3.523538 11 12 13 14 15 11 C 0.000000 12 N 1.139896 0.000000 13 C 3.234922 3.926204 0.000000 14 C 4.833984 5.787999 2.289798 0.000000 15 O 4.321317 5.135209 1.395418 1.396832 0.000000 16 O 5.971031 6.949419 3.410678 1.187813 2.271729 17 O 3.295525 3.660454 1.187496 3.403575 2.273657 18 C 2.878513 3.749575 1.493011 2.324845 2.310215 19 H 2.688840 3.371640 2.218973 3.317292 3.288091 20 C 4.025676 5.010300 2.321633 1.493421 2.312042 21 H 4.724063 5.692190 3.309583 2.229938 3.292739 16 17 18 19 20 16 O 0.000000 17 O 4.454605 0.000000 18 C 3.486414 2.439030 0.000000 19 H 4.446883 2.800315 1.063794 0.000000 20 C 2.442504 3.475029 1.383855 2.185180 0.000000 21 H 2.829315 4.418039 2.187496 2.634556 1.066214 21 21 H 0.000000 Stoichiometry C10H6N2O3 Framework group C1[X(C10H6N2O3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.673405 -2.192021 0.165729 2 1 0 1.193925 -2.913826 0.763104 3 6 0 -0.709597 -2.190217 0.162633 4 1 0 -1.235317 -2.911143 0.757127 5 6 0 1.380396 -1.148070 -0.396951 6 1 0 1.003559 -0.642085 -1.259804 7 6 0 -1.414192 -1.146564 -0.400591 8 1 0 -1.010512 -0.608903 -1.237088 9 6 0 -2.809937 -1.091152 -0.291513 10 7 0 -3.944391 -1.062581 -0.191772 11 6 0 2.826522 -1.118187 -0.278669 12 7 0 3.961236 -1.101888 -0.171344 13 6 0 1.146851 1.626385 0.054127 14 6 0 -1.142219 1.614031 0.110541 15 8 0 -0.014764 2.127638 -0.534589 16 8 0 -2.236410 2.040244 -0.068317 17 8 0 2.217424 2.115766 -0.102488 18 6 0 0.722090 0.462400 0.887072 19 1 0 1.377086 0.088958 1.637525 20 6 0 -0.660318 0.475920 0.948862 21 1 0 -1.254656 0.113950 1.756669 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9219739 0.5380305 0.3604334 Standard basis: 3-21G (6D, 7F) There are 147 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 147 basis functions, 243 primitive gaussians, 147 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 913.9866367306 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 147 RedAO= T NBF= 147 NBsUse= 147 1.00D-06 NBFU= 147 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=60876700. SCF Done: E(RHF) = -711.538400036 A.U. after 16 cycles Convg = 0.9866D-08 -V/T = 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000425747 -0.001218481 -0.000710200 2 1 0.000236897 -0.000313915 -0.000382030 3 6 0.001316214 -0.000067674 -0.000236866 4 1 -0.000032873 -0.000627848 -0.000590736 5 6 0.017660713 -0.001177788 0.002167179 6 1 -0.000415007 0.002609226 -0.001728738 7 6 0.018157801 0.001345617 -0.000205160 8 1 0.000060256 0.001490668 0.001439663 9 6 -0.018746035 0.001049090 0.002302880 10 7 -0.001525523 0.000396561 -0.000004008 11 6 -0.014566473 -0.000428582 -0.000627122 12 7 -0.001161888 -0.000057528 -0.000080694 13 6 0.000011349 0.003178475 0.000055541 14 6 -0.000920630 -0.003277910 -0.003117187 15 8 0.000618076 0.001961854 0.001791852 16 8 0.001738202 -0.000380366 0.000949507 17 8 -0.001177666 -0.004306206 -0.002100183 18 6 -0.000848828 -0.002405866 0.002514628 19 1 -0.000673252 0.004218701 0.002003253 20 6 0.000665849 -0.001563548 -0.001941974 21 1 0.000028563 -0.000424479 -0.001499605 ------------------------------------------------------------------- Cartesian Forces: Max 0.018746035 RMS 0.004637134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020419405 RMS 0.002325003 Search for a saddle point. Step number 24 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 17 19 20 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.05317 0.00029 0.00231 0.00901 0.01020 Eigenvalues --- 0.01366 0.01460 0.01605 0.01767 0.02054 Eigenvalues --- 0.02167 0.02386 0.02837 0.02963 0.03619 Eigenvalues --- 0.03688 0.04331 0.04823 0.04886 0.07052 Eigenvalues --- 0.07220 0.07733 0.08926 0.09080 0.09840 Eigenvalues --- 0.09965 0.10841 0.11399 0.11594 0.14585 Eigenvalues --- 0.14864 0.15490 0.15542 0.16039 0.17637 Eigenvalues --- 0.19561 0.21347 0.22646 0.24778 0.26454 Eigenvalues --- 0.28182 0.29224 0.29990 0.30232 0.32158 Eigenvalues --- 0.33937 0.35260 0.40160 0.40372 0.41043 Eigenvalues --- 0.47453 0.49701 0.50613 0.64390 0.67291 Eigenvalues --- 1.44123 1.44205 Eigenvectors required to have negative eigenvalues: R8 R13 R9 R14 D5 1 0.46424 0.44561 0.26913 0.24754 0.18893 D17 R10 A12 A20 D13 1 -0.18847 0.17785 -0.16682 -0.16538 -0.16227 RFO step: Lambda0=1.806699226D-07 Lambda=-4.72140548D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04578458 RMS(Int)= 0.00087967 Iteration 2 RMS(Cart)= 0.00134690 RMS(Int)= 0.00021765 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.00021765 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021765 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02545 -0.00002 0.00000 0.00054 0.00054 2.02599 R2 2.61350 0.00026 0.00000 -0.00001 -0.00010 2.61341 R3 2.60911 0.00025 0.00000 -0.00043 -0.00044 2.60867 R4 2.02610 -0.00012 0.00000 -0.00015 -0.00015 2.02595 R5 2.60679 0.00089 0.00000 -0.00179 -0.00187 2.60492 R6 2.01992 0.00164 0.00000 0.00468 0.00491 2.02484 R7 2.74249 -0.01574 0.00000 -0.04762 -0.04762 2.69487 R8 4.08622 0.00032 0.00000 0.04388 0.04404 4.13026 R9 4.49951 0.00190 0.00000 0.10788 0.10807 4.60758 R10 4.59331 -0.00097 0.00000 -0.03947 -0.03968 4.55364 R11 2.02806 -0.00030 0.00000 -0.00212 -0.00193 2.02613 R12 2.64769 0.02042 0.00000 0.05631 0.05631 2.70400 R13 4.23476 -0.00076 0.00000 -0.04647 -0.04688 4.18788 R14 4.73116 -0.00118 0.00000 -0.04983 -0.04969 4.68147 R15 4.65880 -0.00199 0.00000 -0.07217 -0.07221 4.58659 R16 2.15275 0.00154 0.00000 0.00082 0.00082 2.15357 R17 2.15409 -0.00117 0.00000 -0.00077 -0.00077 2.15332 R18 2.63696 -0.00092 0.00000 -0.00438 -0.00436 2.63260 R19 2.24404 -0.00205 0.00000 -0.00167 -0.00167 2.24237 R20 2.82138 0.00045 0.00000 0.00345 0.00354 2.82492 R21 2.63963 -0.00031 0.00000 -0.00495 -0.00500 2.63463 R22 2.24464 -0.00196 0.00000 -0.00217 -0.00217 2.24247 R23 2.82216 -0.00051 0.00000 -0.00051 -0.00059 2.82157 R24 2.01028 0.00049 0.00000 0.00103 0.00092 2.01120 R25 2.61511 -0.00099 0.00000 -0.00566 -0.00556 2.60955 R26 2.01485 -0.00033 0.00000 -0.00185 -0.00173 2.01313 A1 2.08032 0.00008 0.00000 -0.00559 -0.00534 2.07498 A2 2.08020 -0.00021 0.00000 -0.00757 -0.00738 2.07282 A3 2.10617 0.00004 0.00000 0.01246 0.01198 2.11815 A4 2.08084 -0.00028 0.00000 -0.00466 -0.00447 2.07637 A5 2.10910 0.00033 0.00000 0.00732 0.00679 2.11589 A6 2.07677 -0.00008 0.00000 -0.00248 -0.00217 2.07460 A7 2.10177 0.00029 0.00000 -0.00021 -0.00020 2.10158 A8 2.08587 -0.00010 0.00000 0.00295 0.00295 2.08882 A9 1.73680 0.00079 0.00000 0.01623 0.01570 1.75250 A10 1.61470 0.00101 0.00000 0.02755 0.02730 1.64200 A11 1.99034 -0.00006 0.00000 0.00932 0.00901 1.99935 A12 2.03010 -0.00130 0.00000 -0.05738 -0.05724 1.97285 A13 1.81278 -0.00003 0.00000 0.00142 0.00151 1.81429 A14 1.49176 -0.00011 0.00000 0.00513 0.00514 1.49690 A15 2.10035 -0.00064 0.00000 0.00536 0.00512 2.10547 A16 2.10245 0.00029 0.00000 -0.01110 -0.01094 2.09151 A17 1.70124 0.00061 0.00000 0.03758 0.03717 1.73841 A18 1.56735 0.00106 0.00000 0.05640 0.05625 1.62360 A19 1.99937 0.00040 0.00000 0.00093 0.00094 2.00032 A20 1.97731 -0.00066 0.00000 -0.01847 -0.01915 1.95816 A21 1.83341 -0.00022 0.00000 -0.01134 -0.01108 1.82233 A22 1.54728 -0.00048 0.00000 -0.03243 -0.03200 1.51528 A23 2.14934 -0.00010 0.00000 -0.00243 -0.00274 2.14661 A24 1.85312 -0.00014 0.00000 0.00309 0.00275 1.85588 A25 2.28017 0.00028 0.00000 0.00079 0.00048 2.28065 A26 2.14367 0.00025 0.00000 0.00106 0.00117 2.14485 A27 1.85357 0.00013 0.00000 0.00275 0.00246 1.85603 A28 2.28528 -0.00037 0.00000 -0.00342 -0.00330 2.28198 A29 1.92301 0.00014 0.00000 0.00446 0.00423 1.92725 A30 1.73427 -0.00123 0.00000 -0.05759 -0.05778 1.67650 A31 1.91550 -0.00008 0.00000 -0.00710 -0.00763 1.90787 A32 1.39850 -0.00185 0.00000 -0.06623 -0.06606 1.33244 A33 1.97389 0.00113 0.00000 0.04025 0.03987 2.01376 A34 1.73104 -0.00011 0.00000 -0.01029 -0.01048 1.72055 A35 2.08528 0.00011 0.00000 0.00541 0.00553 2.09081 A36 1.87706 0.00009 0.00000 0.00154 0.00101 1.87806 A37 2.19815 0.00000 0.00000 0.00369 0.00383 2.20198 A38 1.67617 -0.00093 0.00000 -0.01946 -0.01944 1.65673 A39 1.87769 0.00080 0.00000 0.02063 0.02021 1.89790 A40 1.36104 -0.00116 0.00000 -0.04152 -0.04135 1.31969 A41 1.66896 0.00083 0.00000 0.03682 0.03663 1.70559 A42 2.02998 -0.00013 0.00000 -0.00457 -0.00524 2.02474 A43 1.88045 0.00000 0.00000 0.00055 0.00069 1.88113 A44 2.09919 0.00013 0.00000 -0.00293 -0.00298 2.09621 A45 2.19859 -0.00001 0.00000 0.00276 0.00270 2.20128 A46 3.15519 -0.00072 0.00000 -0.00454 -0.00454 3.15065 A47 3.14698 0.00003 0.00000 0.00325 0.00325 3.15023 A48 3.15260 -0.00008 0.00000 0.00424 0.00424 3.15685 A49 3.12831 -0.00005 0.00000 -0.00155 -0.00155 3.12677 D1 -0.00078 -0.00008 0.00000 -0.00029 -0.00011 -0.00088 D2 2.94481 -0.00030 0.00000 0.00047 0.00053 2.94534 D3 -2.94667 0.00048 0.00000 0.00469 0.00506 -2.94160 D4 -0.00108 0.00026 0.00000 0.00545 0.00571 0.00462 D5 2.74012 0.00014 0.00000 0.00795 0.00803 2.74815 D6 0.10345 -0.00016 0.00000 -0.02163 -0.02160 0.08186 D7 -1.85070 -0.00063 0.00000 -0.03557 -0.03547 -1.88617 D8 -1.40135 -0.00061 0.00000 -0.04309 -0.04303 -1.44438 D9 -0.59716 -0.00038 0.00000 0.00319 0.00308 -0.59408 D10 3.04936 -0.00068 0.00000 -0.02639 -0.02654 3.02282 D11 1.09521 -0.00115 0.00000 -0.04034 -0.04041 1.05480 D12 1.54455 -0.00113 0.00000 -0.04785 -0.04797 1.49658 D13 0.54737 0.00048 0.00000 0.02950 0.02980 0.57717 D14 -3.03857 0.00071 0.00000 0.01722 0.01755 -3.02102 D15 -1.07699 0.00097 0.00000 0.02503 0.02526 -1.05173 D16 -1.49709 0.00076 0.00000 0.01300 0.01311 -1.48397 D17 -2.78978 0.00023 0.00000 0.03000 0.03018 -2.75960 D18 -0.09254 0.00046 0.00000 0.01772 0.01794 -0.07460 D19 1.86905 0.00073 0.00000 0.02554 0.02565 1.89469 D20 1.44895 0.00052 0.00000 0.01351 0.01350 1.46245 D21 -2.86319 0.00082 0.00000 0.03136 0.03113 -2.83206 D22 -0.89839 0.00033 0.00000 0.00440 0.00483 -0.89356 D23 1.25986 0.00061 0.00000 0.02097 0.02077 1.28063 D24 -3.05852 0.00012 0.00000 -0.00599 -0.00554 -3.06406 D25 2.89803 -0.00129 0.00000 -0.05293 -0.05311 2.84492 D26 0.96436 -0.00113 0.00000 -0.05096 -0.05090 0.91345 D27 -1.21426 -0.00080 0.00000 -0.05331 -0.05345 -1.26771 D28 3.13525 -0.00063 0.00000 -0.05134 -0.05125 3.08401 D29 -2.84472 -0.00190 0.00000 -0.08865 -0.08858 -2.93330 D30 0.26462 -0.00085 0.00000 -0.04616 -0.04617 0.21846 D31 1.81064 0.00017 0.00000 0.01297 0.01319 1.82383 D32 1.50178 0.00007 0.00000 0.01370 0.01353 1.51531 D33 -2.84341 0.00038 0.00000 0.02444 0.02443 -2.81898 D34 -0.18410 0.00075 0.00000 0.04454 0.04453 -0.13957 D35 -1.36654 0.00131 0.00000 0.05979 0.06001 -1.30653 D36 -1.67540 0.00121 0.00000 0.06051 0.06035 -1.61504 D37 0.26260 0.00151 0.00000 0.07125 0.07125 0.33385 D38 2.92191 0.00189 0.00000 0.09136 0.09135 3.01327 D39 2.93671 0.00012 0.00000 0.01994 0.02003 2.95675 D40 -0.24024 0.00054 0.00000 0.03028 0.03040 -0.20984 D41 -1.81434 -0.00061 0.00000 -0.01619 -0.01582 -1.83017 D42 -1.49090 -0.00063 0.00000 -0.02758 -0.02772 -1.51862 D43 0.11700 -0.00010 0.00000 -0.00130 -0.00135 0.11565 D44 2.80951 0.00015 0.00000 0.00037 0.00033 2.80984 D45 1.28791 -0.00012 0.00000 -0.00454 -0.00419 1.28372 D46 1.61136 -0.00014 0.00000 -0.01594 -0.01609 1.59527 D47 -3.06392 0.00039 0.00000 0.01035 0.01028 -3.05365 D48 -0.37142 0.00064 0.00000 0.01202 0.01196 -0.35946 D49 -0.03994 0.00028 0.00000 0.02916 0.02921 -0.01073 D50 -0.44823 0.00005 0.00000 0.01026 0.01041 -0.43782 D51 -1.82972 0.00100 0.00000 0.04256 0.04276 -1.78696 D52 1.79355 0.00069 0.00000 0.04269 0.04286 1.83641 D53 0.39081 0.00084 0.00000 0.03327 0.03303 0.42385 D54 -0.01747 0.00060 0.00000 0.01437 0.01423 -0.00324 D55 -1.39896 0.00156 0.00000 0.04667 0.04658 -1.35238 D56 2.22431 0.00125 0.00000 0.04680 0.04668 2.27099 D57 1.83019 -0.00113 0.00000 -0.03952 -0.03960 1.79059 D58 1.42191 -0.00137 0.00000 -0.05842 -0.05841 1.36351 D59 0.04042 -0.00041 0.00000 -0.02612 -0.02605 0.01436 D60 -2.61950 -0.00072 0.00000 -0.02599 -0.02595 -2.64545 D61 -1.83353 -0.00068 0.00000 -0.01721 -0.01733 -1.85086 D62 -2.24181 -0.00092 0.00000 -0.03611 -0.03613 -2.27795 D63 2.65988 0.00004 0.00000 -0.00381 -0.00378 2.65609 D64 -0.00004 -0.00027 0.00000 -0.00368 -0.00368 -0.00372 Item Value Threshold Converged? Maximum Force 0.020419 0.000450 NO RMS Force 0.002325 0.000300 NO Maximum Displacement 0.187864 0.001800 NO RMS Displacement 0.045761 0.001200 NO Predicted change in Energy=-2.678328D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695515 -1.139493 0.483959 2 1 0 1.209457 -1.682933 1.252043 3 6 0 -0.687424 -1.133900 0.480728 4 1 0 -1.210620 -1.673396 1.245304 5 6 0 1.419292 -0.284134 -0.322357 6 1 0 1.051064 -0.009797 -1.290476 7 6 0 -1.396795 -0.276545 -0.332842 8 1 0 -1.015618 0.004431 -1.294781 9 6 0 -2.819519 -0.189850 -0.207123 10 7 0 -3.951098 -0.126344 -0.087831 11 6 0 2.837260 -0.216378 -0.186594 12 7 0 3.968578 -0.167329 -0.059519 13 6 0 1.176885 2.446738 -0.752126 14 6 0 -1.112188 2.454807 -0.741918 15 8 0 0.030735 2.743359 -1.486374 16 8 0 -2.200464 2.789753 -1.076050 17 8 0 2.262986 2.792794 -1.081792 18 6 0 0.725198 1.647816 0.427864 19 1 0 1.359285 1.554790 1.277555 20 6 0 -0.655575 1.663952 0.439366 21 1 0 -1.277456 1.582293 1.300448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072108 0.000000 3 C 1.382955 2.120029 0.000000 4 H 2.120861 2.420105 1.072085 0.000000 5 C 1.380448 2.116460 2.409419 3.362149 0.000000 6 H 2.133365 3.047765 2.724539 3.783247 1.071498 7 C 2.406160 3.358920 1.378464 2.115751 2.816117 8 H 2.720378 3.779480 2.134466 3.050437 2.637739 9 C 3.706060 4.537742 2.431090 2.626597 4.241424 10 N 4.790035 5.554238 3.462658 3.417725 5.377824 11 C 2.426695 2.621106 3.702778 4.534155 1.426063 12 N 3.457370 3.410278 4.785863 5.549315 2.565460 13 C 3.823699 4.590417 4.220965 5.163856 2.775090 14 C 4.205896 5.146534 3.814985 4.582664 3.753161 15 O 4.404620 5.336700 4.406630 5.339547 3.528277 16 O 5.124382 6.087076 4.484184 5.127200 4.808270 17 O 4.513470 5.156436 5.154155 6.117857 3.279641 18 C 2.788031 3.465208 3.120295 3.930146 2.185641 19 H 2.886095 3.241288 3.471744 4.126335 2.438229 20 C 3.112352 3.916685 2.798339 3.477859 2.946240 21 H 3.459391 4.104726 2.897893 3.256842 3.659165 6 7 8 9 10 6 H 0.000000 7 C 2.642012 0.000000 8 H 2.066735 1.072180 0.000000 9 C 4.023367 1.430896 2.115373 0.000000 10 N 5.146024 2.570419 3.176614 1.139621 0.000000 11 C 2.109912 4.237007 4.015159 5.656878 6.789673 12 N 3.170482 5.373440 5.137858 6.789738 7.919833 13 C 2.517978 3.770397 3.326620 4.818699 5.775660 14 C 3.324883 2.776442 2.513827 3.192992 3.892247 15 O 2.942671 3.533878 2.938246 4.285341 5.103540 16 O 4.296032 3.255829 3.034752 3.164854 3.541881 17 O 3.060526 4.834849 4.309243 5.957605 6.937158 18 C 2.409680 2.963898 2.949349 4.042924 5.028054 19 H 3.022866 3.680101 3.828928 4.765547 5.735038 20 C 2.950662 2.216132 2.427119 2.921846 3.787290 21 H 3.830096 2.477328 3.048511 2.791275 3.463397 11 12 13 14 15 11 C 0.000000 12 N 1.139489 0.000000 13 C 3.188865 3.886721 0.000000 14 C 4.800183 5.758077 2.289110 0.000000 15 O 4.280894 5.100453 1.393112 1.394185 0.000000 16 O 5.933516 6.916267 3.410142 1.186666 2.269090 17 O 3.191596 3.566008 1.186613 3.409039 2.269157 18 C 2.883329 3.748575 1.494883 2.322845 2.312315 19 H 2.732248 3.400276 2.224511 3.316094 3.288928 20 C 4.015889 4.998527 2.321706 1.493111 2.311843 21 H 4.730475 5.694871 3.314228 2.227072 3.290260 16 17 18 19 20 16 O 0.000000 17 O 4.463454 0.000000 18 C 3.482136 2.440252 0.000000 19 H 4.442567 2.813512 1.064282 0.000000 20 C 2.439384 3.479397 1.380915 2.184980 0.000000 21 H 2.820930 4.435663 2.185478 2.636983 1.065300 21 21 H 0.000000 Stoichiometry C10H6N2O3 Framework group C1[X(C10H6N2O3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.677631 -2.190188 0.089716 2 1 0 1.193043 -2.951540 0.641179 3 6 0 -0.705314 -2.185112 0.090407 4 1 0 -1.227045 -2.942543 0.641280 5 6 0 1.399746 -1.120095 -0.399248 6 1 0 1.029832 -0.548971 -1.226948 7 6 0 -1.416357 -1.112095 -0.402763 8 1 0 -1.036860 -0.535994 -1.223531 9 6 0 -2.838909 -1.071794 -0.253820 10 7 0 -3.970319 -1.051112 -0.118838 11 6 0 2.817905 -1.098374 -0.250897 12 7 0 3.949409 -1.091826 -0.116391 13 6 0 1.155527 1.603494 0.073556 14 6 0 -1.133529 1.605764 0.089045 15 8 0 0.008064 2.119702 -0.524458 16 8 0 -2.222483 2.029471 -0.117905 17 8 0 2.240949 2.038259 -0.128651 18 6 0 0.706086 0.466756 0.934081 19 1 0 1.341593 0.105661 1.707669 20 6 0 -0.674673 0.477073 0.952113 21 1 0 -1.295118 0.121930 1.741913 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9417851 0.5357986 0.3621540 Standard basis: 3-21G (6D, 7F) There are 147 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 147 basis functions, 243 primitive gaussians, 147 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 915.8691051553 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 147 RedAO= T NBF= 147 NBsUse= 147 1.00D-06 NBFU= 147 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=60876700. SCF Done: E(RHF) = -711.541019810 A.U. after 16 cycles Convg = 0.7883D-08 -V/T = 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000693643 0.000473082 0.000417786 2 1 0.000028578 -0.000268889 -0.000211659 3 6 -0.000000885 0.000225193 -0.000151846 4 1 0.000039638 -0.000259414 -0.000232112 5 6 -0.000878636 -0.001281068 -0.000410981 6 1 -0.000095562 0.000505546 -0.000313126 7 6 -0.002928955 0.000974717 0.000272910 8 1 -0.000303478 0.000273593 0.000446135 9 6 0.002596130 0.000108045 0.000135195 10 7 0.000263338 -0.000119137 -0.000079060 11 6 0.001303532 0.000009648 0.000165854 12 7 0.000089016 -0.000013686 0.000024585 13 6 0.000055103 0.000327460 0.000438965 14 6 -0.000001878 -0.000471089 -0.000262522 15 8 -0.000005568 0.001047379 0.000654697 16 8 -0.000464887 -0.000128231 -0.000362038 17 8 0.000417899 -0.001178296 -0.000820176 18 6 -0.000859612 -0.000425859 0.000013338 19 1 -0.000188902 0.001272990 0.000984588 20 6 0.000170424 -0.001159212 -0.000382035 21 1 0.000071063 0.000087230 -0.000328497 ------------------------------------------------------------------- Cartesian Forces: Max 0.002928955 RMS 0.000719429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002838802 RMS 0.000352053 Search for a saddle point. Step number 25 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 16 17 18 19 20 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.05304 0.00111 0.00459 0.00863 0.00985 Eigenvalues --- 0.01307 0.01445 0.01538 0.01770 0.02052 Eigenvalues --- 0.02100 0.02389 0.02828 0.02964 0.03621 Eigenvalues --- 0.03688 0.04344 0.04834 0.04908 0.07082 Eigenvalues --- 0.07186 0.07754 0.08998 0.09107 0.09898 Eigenvalues --- 0.10065 0.10938 0.11407 0.11605 0.14618 Eigenvalues --- 0.14952 0.15523 0.15546 0.16046 0.17912 Eigenvalues --- 0.19566 0.21349 0.22668 0.24838 0.26492 Eigenvalues --- 0.28247 0.29900 0.30111 0.31157 0.32262 Eigenvalues --- 0.34015 0.35277 0.40176 0.40378 0.41084 Eigenvalues --- 0.47547 0.49713 0.50920 0.64393 0.67343 Eigenvalues --- 1.44125 1.44211 Eigenvectors required to have negative eigenvalues: R8 R13 R9 R14 D5 1 0.46107 0.44818 0.26907 0.24986 0.18819 D17 R10 A20 A12 D13 1 -0.18779 0.17306 -0.16585 -0.16269 -0.16171 RFO step: Lambda0=2.584378302D-09 Lambda=-9.34715498D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04257226 RMS(Int)= 0.00095697 Iteration 2 RMS(Cart)= 0.00130353 RMS(Int)= 0.00027206 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00027206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02599 0.00000 0.00000 -0.00019 -0.00019 2.02580 R2 2.61341 0.00036 0.00000 0.00150 0.00176 2.61517 R3 2.60867 -0.00042 0.00000 -0.00606 -0.00595 2.60272 R4 2.02595 -0.00005 0.00000 0.00023 0.00023 2.02617 R5 2.60492 0.00023 0.00000 0.00420 0.00437 2.60929 R6 2.02484 0.00035 0.00000 0.00180 0.00181 2.02664 R7 2.69487 0.00140 0.00000 0.01690 0.01690 2.71177 R8 4.13026 0.00029 0.00000 0.06110 0.06093 4.19119 R9 4.60758 0.00068 0.00000 0.11783 0.11805 4.72563 R10 4.55364 -0.00010 0.00000 0.00837 0.00846 4.56209 R11 2.02613 -0.00031 0.00000 -0.00226 -0.00203 2.02410 R12 2.70400 -0.00284 0.00000 -0.03041 -0.03041 2.67359 R13 4.18788 -0.00043 0.00000 -0.05567 -0.05649 4.13139 R14 4.68147 -0.00029 0.00000 -0.06593 -0.06572 4.61575 R15 4.58659 -0.00049 0.00000 -0.05173 -0.05163 4.53496 R16 2.15357 -0.00028 0.00000 -0.00074 -0.00074 2.15284 R17 2.15332 0.00009 0.00000 0.00021 0.00021 2.15353 R18 2.63260 0.00020 0.00000 0.00026 0.00015 2.63275 R19 2.24237 0.00027 0.00000 0.00170 0.00170 2.24407 R20 2.82492 -0.00009 0.00000 -0.00261 -0.00259 2.82233 R21 2.63463 0.00022 0.00000 -0.00493 -0.00504 2.62959 R22 2.24247 0.00049 0.00000 0.00213 0.00213 2.24460 R23 2.82157 0.00024 0.00000 0.00663 0.00669 2.82826 R24 2.01120 0.00041 0.00000 0.00423 0.00413 2.01533 R25 2.60955 -0.00014 0.00000 -0.00461 -0.00475 2.60480 R26 2.01313 -0.00015 0.00000 -0.00165 -0.00150 2.01163 A1 2.07498 0.00005 0.00000 -0.00061 -0.00057 2.07441 A2 2.07282 0.00012 0.00000 0.00227 0.00228 2.07510 A3 2.11815 -0.00015 0.00000 0.00226 0.00197 2.12012 A4 2.07637 -0.00021 0.00000 -0.00591 -0.00589 2.07048 A5 2.11589 0.00027 0.00000 0.01100 0.01083 2.12672 A6 2.07460 -0.00006 0.00000 -0.00356 -0.00346 2.07114 A7 2.10158 0.00005 0.00000 0.00810 0.00794 2.10951 A8 2.08882 -0.00015 0.00000 -0.00155 -0.00135 2.08747 A9 1.75250 0.00001 0.00000 -0.01225 -0.01264 1.73986 A10 1.64200 -0.00005 0.00000 -0.02060 -0.02046 1.62155 A11 1.99935 0.00015 0.00000 0.00394 0.00363 2.00298 A12 1.97285 -0.00023 0.00000 -0.03203 -0.03223 1.94063 A13 1.81429 0.00017 0.00000 0.01540 0.01556 1.82985 A14 1.49690 0.00015 0.00000 0.03172 0.03160 1.52850 A15 2.10547 0.00004 0.00000 -0.00192 -0.00204 2.10343 A16 2.09151 0.00004 0.00000 -0.00469 -0.00447 2.08703 A17 1.73841 0.00003 0.00000 0.02352 0.02292 1.76133 A18 1.62360 0.00019 0.00000 0.04657 0.04647 1.67007 A19 2.00032 -0.00008 0.00000 0.00129 0.00116 2.00148 A20 1.95816 -0.00005 0.00000 -0.00338 -0.00400 1.95416 A21 1.82233 -0.00005 0.00000 -0.01183 -0.01167 1.81066 A22 1.51528 -0.00014 0.00000 -0.03572 -0.03539 1.47988 A23 2.14661 0.00013 0.00000 -0.00339 -0.00312 2.14348 A24 1.85588 -0.00019 0.00000 0.00188 0.00090 1.85678 A25 2.28065 0.00005 0.00000 0.00119 0.00147 2.28212 A26 2.14485 0.00008 0.00000 -0.00042 -0.00005 2.14480 A27 1.85603 -0.00029 0.00000 0.00306 0.00229 1.85832 A28 2.28198 0.00021 0.00000 -0.00275 -0.00236 2.27961 A29 1.92725 0.00026 0.00000 0.00979 0.00849 1.93574 A30 1.67650 -0.00044 0.00000 -0.04104 -0.04091 1.63558 A31 1.90787 0.00015 0.00000 -0.01059 -0.01106 1.89681 A32 1.33244 -0.00043 0.00000 -0.03125 -0.03100 1.30143 A33 2.01376 0.00024 0.00000 0.03699 0.03684 2.05060 A34 1.72055 0.00006 0.00000 -0.02361 -0.02353 1.69702 A35 2.09081 -0.00001 0.00000 0.00232 0.00258 2.09339 A36 1.87806 0.00020 0.00000 0.00702 0.00651 1.88458 A37 2.20198 -0.00014 0.00000 -0.00365 -0.00348 2.19849 A38 1.65673 -0.00018 0.00000 0.01060 0.01083 1.66756 A39 1.89790 0.00004 0.00000 0.01947 0.01874 1.91664 A40 1.31969 -0.00026 0.00000 -0.01078 -0.01031 1.30937 A41 1.70559 0.00019 0.00000 0.04025 0.04002 1.74560 A42 2.02474 0.00001 0.00000 -0.01299 -0.01350 2.01123 A43 1.88113 0.00010 0.00000 -0.00161 -0.00192 1.87922 A44 2.09621 -0.00008 0.00000 -0.00799 -0.00797 2.08824 A45 2.20128 -0.00002 0.00000 -0.00057 -0.00053 2.20075 A46 3.15065 0.00019 0.00000 0.00485 0.00485 3.15549 A47 3.15023 0.00004 0.00000 0.00596 0.00596 3.15619 A48 3.15685 -0.00016 0.00000 -0.00130 -0.00130 3.15554 A49 3.12677 -0.00002 0.00000 -0.00008 -0.00008 3.12669 D1 -0.00088 -0.00002 0.00000 0.00619 0.00633 0.00545 D2 2.94534 0.00001 0.00000 0.01480 0.01486 2.96021 D3 -2.94160 -0.00008 0.00000 -0.01664 -0.01641 -2.95801 D4 0.00462 -0.00005 0.00000 -0.00803 -0.00787 -0.00325 D5 2.74815 0.00004 0.00000 0.00288 0.00295 2.75110 D6 0.08186 -0.00012 0.00000 -0.02321 -0.02318 0.05867 D7 -1.88617 -0.00027 0.00000 -0.03298 -0.03297 -1.91913 D8 -1.44438 -0.00026 0.00000 -0.04799 -0.04790 -1.49229 D9 -0.59408 0.00009 0.00000 0.02536 0.02538 -0.56870 D10 3.02282 -0.00007 0.00000 -0.00073 -0.00076 3.02206 D11 1.05480 -0.00022 0.00000 -0.01050 -0.01054 1.04425 D12 1.49658 -0.00021 0.00000 -0.02551 -0.02548 1.47110 D13 0.57717 0.00016 0.00000 0.02957 0.02966 0.60683 D14 -3.02102 0.00013 0.00000 0.01655 0.01677 -3.00425 D15 -1.05173 0.00011 0.00000 0.01632 0.01638 -1.03534 D16 -1.48397 0.00008 0.00000 0.00184 0.00213 -1.48185 D17 -2.75960 0.00017 0.00000 0.03792 0.03794 -2.72166 D18 -0.07460 0.00014 0.00000 0.02489 0.02504 -0.04956 D19 1.89469 0.00013 0.00000 0.02467 0.02465 1.91935 D20 1.46245 0.00009 0.00000 0.01019 0.01040 1.47284 D21 -2.83206 -0.00016 0.00000 -0.02624 -0.02615 -2.85821 D22 -0.89356 -0.00008 0.00000 -0.03833 -0.03794 -0.93151 D23 1.28063 -0.00007 0.00000 -0.02535 -0.02527 1.25536 D24 -3.06406 0.00001 0.00000 -0.03744 -0.03707 -3.10113 D25 2.84492 -0.00029 0.00000 -0.05716 -0.05724 2.78768 D26 0.91345 -0.00034 0.00000 -0.06390 -0.06393 0.84952 D27 -1.26771 -0.00024 0.00000 -0.05678 -0.05694 -1.32465 D28 3.08401 -0.00029 0.00000 -0.06352 -0.06362 3.02039 D29 -2.93330 -0.00054 0.00000 -0.11307 -0.11331 -3.04661 D30 0.21846 -0.00036 0.00000 -0.08428 -0.08451 0.13395 D31 1.82383 0.00037 0.00000 0.03285 0.03246 1.85629 D32 1.51531 0.00022 0.00000 0.02230 0.02209 1.53740 D33 -2.81898 0.00027 0.00000 0.04862 0.04855 -2.77043 D34 -0.13957 0.00033 0.00000 0.05843 0.05844 -0.08113 D35 -1.30653 0.00058 0.00000 0.06473 0.06446 -1.24207 D36 -1.61504 0.00043 0.00000 0.05418 0.05408 -1.56096 D37 0.33385 0.00047 0.00000 0.08050 0.08054 0.41440 D38 3.01327 0.00054 0.00000 0.09031 0.09043 3.10370 D39 2.95675 0.00026 0.00000 0.08109 0.08143 3.03818 D40 -0.20984 0.00027 0.00000 0.07691 0.07721 -0.13263 D41 -1.83017 -0.00007 0.00000 -0.06274 -0.06213 -1.89230 D42 -1.51862 -0.00018 0.00000 -0.07861 -0.07872 -1.59734 D43 0.11565 -0.00007 0.00000 -0.03819 -0.03829 0.07736 D44 2.80984 -0.00006 0.00000 -0.05830 -0.05827 2.75157 D45 1.28372 -0.00006 0.00000 -0.06732 -0.06674 1.21698 D46 1.59527 -0.00017 0.00000 -0.08319 -0.08333 1.51194 D47 -3.05365 -0.00007 0.00000 -0.04277 -0.04290 -3.09655 D48 -0.35946 -0.00005 0.00000 -0.06288 -0.06288 -0.42234 D49 -0.01073 0.00004 0.00000 0.05494 0.05497 0.04424 D50 -0.43782 -0.00002 0.00000 0.03644 0.03662 -0.40119 D51 -1.78696 0.00019 0.00000 0.03589 0.03595 -1.75101 D52 1.83641 0.00019 0.00000 0.06001 0.06006 1.89647 D53 0.42385 0.00012 0.00000 0.04627 0.04620 0.47004 D54 -0.00324 0.00006 0.00000 0.02777 0.02785 0.02461 D55 -1.35238 0.00026 0.00000 0.02721 0.02718 -1.32521 D56 2.27099 0.00027 0.00000 0.05134 0.05129 2.32227 D57 1.79059 -0.00030 0.00000 0.00707 0.00701 1.79760 D58 1.36351 -0.00036 0.00000 -0.01143 -0.01134 1.35217 D59 0.01436 -0.00016 0.00000 -0.01198 -0.01201 0.00235 D60 -2.64545 -0.00015 0.00000 0.01214 0.01210 -2.63335 D61 -1.85086 -0.00018 0.00000 0.02000 0.01998 -1.83088 D62 -2.27795 -0.00024 0.00000 0.00150 0.00163 -2.27632 D63 2.65609 -0.00003 0.00000 0.00095 0.00096 2.65705 D64 -0.00372 -0.00003 0.00000 0.02507 0.02507 0.02135 Item Value Threshold Converged? Maximum Force 0.002839 0.000450 NO RMS Force 0.000352 0.000300 NO Maximum Displacement 0.202875 0.001800 NO RMS Displacement 0.042471 0.001200 NO Predicted change in Energy=-5.522710D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.706167 -1.138755 0.462751 2 1 0 1.225459 -1.709592 1.206849 3 6 0 -0.677683 -1.132711 0.470977 4 1 0 -1.189415 -1.696290 1.226048 5 6 0 1.424307 -0.276168 -0.335476 6 1 0 1.045700 0.034708 -1.289505 7 6 0 -1.407246 -0.262566 -0.314602 8 1 0 -1.054976 0.018683 -1.286236 9 6 0 -2.809781 -0.179949 -0.148049 10 7 0 -3.937192 -0.123718 0.005677 11 6 0 2.852040 -0.212933 -0.205793 12 7 0 3.984289 -0.174494 -0.082411 13 6 0 1.191706 2.440545 -0.714747 14 6 0 -1.100870 2.445774 -0.786685 15 8 0 0.067526 2.783357 -1.462864 16 8 0 -2.182313 2.735506 -1.183407 17 8 0 2.296620 2.719048 -1.049087 18 6 0 0.695255 1.661917 0.459073 19 1 0 1.296576 1.579471 1.335983 20 6 0 -0.682581 1.664953 0.419678 21 1 0 -1.334092 1.603847 1.259309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072007 0.000000 3 C 1.383888 2.120436 0.000000 4 H 2.118183 2.414987 1.072204 0.000000 5 C 1.377298 2.114949 2.408816 3.359560 0.000000 6 H 2.136048 3.050685 2.726209 3.784190 1.072454 7 C 2.416299 3.367467 1.380778 2.115801 2.831663 8 H 2.738658 3.795101 2.134445 3.044794 2.671653 9 C 3.695170 4.523132 2.415945 2.610176 4.239327 10 N 4.774935 5.532701 3.443685 3.393017 5.374505 11 C 2.430816 2.623225 3.709846 4.536945 1.435005 12 N 3.460215 3.410258 4.791493 5.549337 2.574468 13 C 3.799163 4.573544 4.203417 5.152652 2.752904 14 C 4.204203 5.162659 3.816589 4.606042 3.740197 15 O 4.415746 5.353014 4.430650 5.373767 3.531650 16 O 5.105198 6.089756 4.468109 5.141219 4.774607 17 O 4.438225 5.084239 5.098345 6.068269 3.200233 18 C 2.800696 3.493903 3.113687 3.926549 2.217882 19 H 2.915454 3.292365 3.464370 4.113739 2.500697 20 C 3.129098 3.955731 2.798138 3.493575 2.962632 21 H 3.509848 4.187235 2.922514 3.303474 3.699535 6 7 8 9 10 6 H 0.000000 7 C 2.656266 0.000000 8 H 2.100740 1.071105 0.000000 9 C 4.026628 1.414804 2.101015 0.000000 10 N 5.150903 2.553915 3.161721 1.139231 0.000000 11 C 2.120996 4.260965 4.060269 5.662212 6.793111 12 N 3.183732 5.397251 5.184661 6.794390 7.922134 13 C 2.477845 3.771137 3.352551 4.816642 5.779278 14 C 3.267082 2.766194 2.478391 3.197288 3.908305 15 O 2.922660 3.573668 2.989085 4.334607 5.161924 16 O 4.210181 3.216206 2.943227 3.156827 3.559309 17 O 2.971242 4.811248 4.310616 5.940655 6.932117 18 C 2.414155 2.953425 2.968103 4.005790 4.985342 19 H 3.056536 3.664448 3.852517 4.707449 5.662410 20 C 2.926766 2.186238 2.399797 2.872448 3.736741 21 H 3.823880 2.442549 3.011718 2.709288 3.366334 11 12 13 14 15 11 C 0.000000 12 N 1.139600 0.000000 13 C 3.171229 3.877731 0.000000 14 C 4.799131 5.763736 2.293711 0.000000 15 O 4.279194 5.098584 1.393191 1.391520 0.000000 16 O 5.915550 6.907045 3.419159 1.187793 2.267633 17 O 3.100992 3.486442 1.187510 3.418548 2.268084 18 C 2.934081 3.805700 1.493512 2.322157 2.312037 19 H 2.830063 3.508851 2.226643 3.317220 3.285338 20 C 4.051076 5.041363 2.324095 1.496649 2.314617 21 H 4.792799 5.766098 3.313098 2.224707 3.281158 16 17 18 19 20 16 O 0.000000 17 O 4.480976 0.000000 18 C 3.482920 2.440582 0.000000 19 H 4.448191 2.826178 1.066468 0.000000 20 C 2.442368 3.484828 1.378403 2.182655 0.000000 21 H 2.822586 4.444596 2.182201 2.631898 1.064509 21 21 H 0.000000 Stoichiometry C10H6N2O3 Framework group C1[X(C10H6N2O3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.672529 -2.180698 0.058920 2 1 0 1.187834 -2.965467 0.576412 3 6 0 -0.711338 -2.174315 0.063116 4 1 0 -1.227089 -2.953317 0.589214 5 6 0 1.395178 -1.105599 -0.408935 6 1 0 1.021264 -0.497792 -1.209508 7 6 0 -1.436427 -1.092699 -0.396126 8 1 0 -1.079420 -0.508879 -1.220120 9 6 0 -2.839630 -1.065928 -0.217315 10 7 0 -3.967680 -1.060539 -0.058179 11 6 0 2.822362 -1.091932 -0.259945 12 7 0 3.954069 -1.098895 -0.126235 13 6 0 1.166997 1.585589 0.123908 14 6 0 -1.125218 1.619738 0.048467 15 8 0 0.046604 2.157770 -0.474680 16 8 0 -2.204541 2.026303 -0.235469 17 8 0 2.273709 1.955733 -0.096009 18 6 0 0.664391 0.465932 0.974988 19 1 0 1.261595 0.098669 1.778617 20 6 0 -0.713246 0.485095 0.933239 21 1 0 -1.368668 0.153284 1.703631 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9501965 0.5345231 0.3627497 Standard basis: 3-21G (6D, 7F) There are 147 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 147 basis functions, 243 primitive gaussians, 147 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 916.6493613906 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 147 RedAO= T NBF= 147 NBsUse= 147 1.00D-06 NBFU= 147 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=60876700. SCF Done: E(RHF) = -711.540823282 A.U. after 15 cycles Convg = 0.5147D-08 -V/T = 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001493867 -0.001195393 -0.001297599 2 1 -0.000029883 0.000423973 0.000292018 3 6 -0.000014137 -0.000531296 0.000181882 4 1 -0.000080117 0.000571785 0.000441982 5 6 0.005281360 0.001842075 0.000803130 6 1 0.000536332 -0.000756013 0.000596997 7 6 0.009999418 -0.001821498 -0.000680985 8 1 0.000648413 -0.000117477 -0.000526231 9 6 -0.009489393 -0.000259531 0.000507546 10 7 -0.000835888 0.000351033 0.000231759 11 6 -0.005353371 -0.000165950 -0.000380343 12 7 -0.000431167 -0.000001330 -0.000078726 13 6 0.000104623 0.000187501 -0.000551081 14 6 -0.000577546 0.000739107 0.000169844 15 8 0.000058681 -0.000625906 -0.000949257 16 8 0.001357982 -0.000228253 0.000698936 17 8 -0.001050965 0.001017125 0.000825938 18 6 0.001842425 0.000473854 0.000460970 19 1 -0.000091404 -0.001126601 -0.001282193 20 6 -0.000347754 0.001291589 -0.000243029 21 1 -0.000033744 -0.000068793 0.000778441 ------------------------------------------------------------------- Cartesian Forces: Max 0.009999418 RMS 0.002113180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010327911 RMS 0.001074094 Search for a saddle point. Step number 26 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 16 17 18 19 20 22 23 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05309 0.00132 0.00406 0.00932 0.01082 Eigenvalues --- 0.01332 0.01460 0.01639 0.01767 0.02069 Eigenvalues --- 0.02202 0.02345 0.02826 0.02979 0.03621 Eigenvalues --- 0.03694 0.04350 0.04856 0.04921 0.07089 Eigenvalues --- 0.07215 0.07724 0.08986 0.09140 0.09883 Eigenvalues --- 0.10141 0.10999 0.11409 0.11614 0.14631 Eigenvalues --- 0.14975 0.15558 0.15574 0.16072 0.18084 Eigenvalues --- 0.19569 0.21333 0.22653 0.24871 0.26542 Eigenvalues --- 0.28267 0.29935 0.30141 0.31972 0.33096 Eigenvalues --- 0.34143 0.35293 0.40176 0.40382 0.41091 Eigenvalues --- 0.47577 0.49673 0.51094 0.64392 0.67373 Eigenvalues --- 1.44129 1.44217 Eigenvectors required to have negative eigenvalues: R8 R13 R9 R14 D5 1 -0.46043 -0.44646 -0.26874 -0.24368 -0.18827 D17 R10 A20 D13 A12 1 0.18581 -0.16906 0.16546 0.16137 0.16120 RFO step: Lambda0=1.572920078D-06 Lambda=-8.35913109D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02496859 RMS(Int)= 0.00025526 Iteration 2 RMS(Cart)= 0.00037255 RMS(Int)= 0.00008016 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02580 -0.00004 0.00000 0.00010 0.00010 2.02590 R2 2.61517 -0.00059 0.00000 -0.00166 -0.00161 2.61356 R3 2.60272 0.00091 0.00000 0.00464 0.00467 2.60739 R4 2.02617 0.00005 0.00000 -0.00030 -0.00030 2.02587 R5 2.60929 -0.00055 0.00000 -0.00339 -0.00337 2.60592 R6 2.02664 -0.00076 0.00000 -0.00272 -0.00270 2.02395 R7 2.71177 -0.00580 0.00000 -0.01597 -0.01597 2.69580 R8 4.19119 -0.00016 0.00000 -0.02676 -0.02682 4.16437 R9 4.72563 -0.00059 0.00000 -0.06101 -0.06095 4.66468 R10 4.56209 0.00015 0.00000 0.00183 0.00184 4.56393 R11 2.02410 0.00062 0.00000 0.00167 0.00177 2.02587 R12 2.67359 0.01033 0.00000 0.02958 0.02958 2.70318 R13 4.13139 0.00080 0.00000 0.02585 0.02556 4.15695 R14 4.61575 0.00046 0.00000 0.02938 0.02945 4.64519 R15 4.53496 0.00048 0.00000 0.02683 0.02688 4.56184 R16 2.15284 0.00088 0.00000 0.00060 0.00060 2.15344 R17 2.15353 -0.00044 0.00000 -0.00025 -0.00025 2.15328 R18 2.63275 -0.00020 0.00000 -0.00039 -0.00040 2.63235 R19 2.24407 -0.00097 0.00000 -0.00134 -0.00134 2.24273 R20 2.82233 0.00045 0.00000 0.00316 0.00319 2.82552 R21 2.62959 -0.00020 0.00000 0.00196 0.00193 2.63152 R22 2.24460 -0.00152 0.00000 -0.00187 -0.00187 2.24274 R23 2.82826 -0.00030 0.00000 -0.00363 -0.00364 2.82461 R24 2.01533 -0.00084 0.00000 -0.00307 -0.00307 2.01226 R25 2.60480 0.00037 0.00000 0.00366 0.00363 2.60844 R26 2.01163 0.00045 0.00000 0.00237 0.00247 2.01410 A1 2.07441 -0.00019 0.00000 -0.00114 -0.00115 2.07326 A2 2.07510 -0.00032 0.00000 -0.00331 -0.00332 2.07178 A3 2.12012 0.00048 0.00000 0.00238 0.00231 2.12243 A4 2.07048 0.00041 0.00000 0.00428 0.00429 2.07477 A5 2.12672 -0.00051 0.00000 -0.00714 -0.00719 2.11953 A6 2.07114 0.00007 0.00000 0.00234 0.00236 2.07350 A7 2.10951 0.00010 0.00000 -0.00319 -0.00321 2.10631 A8 2.08747 0.00022 0.00000 0.00056 0.00060 2.08807 A9 1.73986 0.00011 0.00000 0.00741 0.00725 1.74711 A10 1.62155 0.00030 0.00000 0.01288 0.01290 1.63445 A11 2.00298 -0.00041 0.00000 -0.00270 -0.00280 2.00019 A12 1.94063 0.00011 0.00000 0.01734 0.01723 1.95786 A13 1.82985 -0.00027 0.00000 -0.00981 -0.00973 1.82012 A14 1.52850 -0.00022 0.00000 -0.01913 -0.01914 1.50936 A15 2.10343 -0.00021 0.00000 0.00143 0.00141 2.10484 A16 2.08703 -0.00012 0.00000 0.00052 0.00058 2.08762 A17 1.76133 0.00015 0.00000 -0.01102 -0.01124 1.75010 A18 1.67007 -0.00015 0.00000 -0.02762 -0.02768 1.64239 A19 2.00148 0.00031 0.00000 -0.00069 -0.00072 2.00076 A20 1.95416 -0.00006 0.00000 0.00639 0.00614 1.96030 A21 1.81066 0.00014 0.00000 0.00729 0.00731 1.81797 A22 1.47988 0.00028 0.00000 0.02116 0.02131 1.50119 A23 2.14348 -0.00041 0.00000 0.00015 0.00013 2.14361 A24 1.85678 0.00036 0.00000 0.00138 0.00136 1.85813 A25 2.28212 0.00005 0.00000 -0.00113 -0.00114 2.28098 A26 2.14480 -0.00019 0.00000 -0.00057 -0.00053 2.14427 A27 1.85832 0.00059 0.00000 0.00016 0.00008 1.85840 A28 2.27961 -0.00040 0.00000 0.00046 0.00050 2.28011 A29 1.93574 -0.00047 0.00000 -0.00230 -0.00236 1.93338 A30 1.63558 0.00071 0.00000 0.02766 0.02765 1.66323 A31 1.89681 -0.00041 0.00000 0.00507 0.00490 1.90171 A32 1.30143 0.00058 0.00000 0.02066 0.02077 1.32220 A33 2.05060 -0.00029 0.00000 -0.02277 -0.02283 2.02777 A34 1.69702 -0.00006 0.00000 0.01517 0.01520 1.71221 A35 2.09339 0.00013 0.00000 0.00007 0.00009 2.09348 A36 1.88458 -0.00036 0.00000 -0.00404 -0.00412 1.88046 A37 2.19849 0.00014 0.00000 -0.00010 -0.00007 2.19842 A38 1.66756 0.00029 0.00000 0.00106 0.00109 1.66865 A39 1.91664 0.00015 0.00000 -0.00780 -0.00805 1.90859 A40 1.30937 0.00038 0.00000 0.01374 0.01391 1.32328 A41 1.74560 -0.00017 0.00000 -0.02088 -0.02097 1.72463 A42 2.01123 -0.00001 0.00000 0.00794 0.00769 2.01892 A43 1.87922 -0.00017 0.00000 0.00193 0.00198 1.88120 A44 2.08824 0.00027 0.00000 0.00425 0.00422 2.09246 A45 2.20075 -0.00014 0.00000 -0.00387 -0.00388 2.19687 A46 3.15549 -0.00056 0.00000 -0.00417 -0.00417 3.15133 A47 3.15619 -0.00005 0.00000 -0.00300 -0.00300 3.15319 A48 3.15554 0.00043 0.00000 0.00343 0.00343 3.15897 A49 3.12669 0.00006 0.00000 0.00051 0.00051 3.12719 D1 0.00545 0.00005 0.00000 -0.00345 -0.00343 0.00202 D2 2.96021 -0.00010 0.00000 -0.00642 -0.00646 2.95375 D3 -2.95801 0.00030 0.00000 0.01040 0.01048 -2.94753 D4 -0.00325 0.00016 0.00000 0.00743 0.00745 0.00420 D5 2.75110 -0.00009 0.00000 -0.00681 -0.00681 2.74429 D6 0.05867 0.00023 0.00000 0.00745 0.00745 0.06612 D7 -1.91913 0.00038 0.00000 0.01413 0.01413 -1.90501 D8 -1.49229 0.00030 0.00000 0.02215 0.02214 -1.47015 D9 -0.56870 -0.00032 0.00000 -0.02045 -0.02049 -0.58919 D10 3.02206 -0.00001 0.00000 -0.00619 -0.00624 3.01582 D11 1.04425 0.00014 0.00000 0.00049 0.00044 1.04470 D12 1.47110 0.00006 0.00000 0.00851 0.00845 1.47955 D13 0.60683 -0.00028 0.00000 -0.01554 -0.01551 0.59132 D14 -3.00425 -0.00024 0.00000 -0.01269 -0.01259 -3.01684 D15 -1.03534 -0.00001 0.00000 -0.01114 -0.01113 -1.04647 D16 -1.48185 -0.00001 0.00000 -0.00384 -0.00364 -1.48549 D17 -2.72166 -0.00039 0.00000 -0.01831 -0.01833 -2.74000 D18 -0.04956 -0.00034 0.00000 -0.01546 -0.01542 -0.06497 D19 1.91935 -0.00012 0.00000 -0.01391 -0.01396 1.90539 D20 1.47284 -0.00012 0.00000 -0.00661 -0.00647 1.46637 D21 -2.85821 0.00059 0.00000 0.01956 0.01948 -2.83873 D22 -0.93151 0.00040 0.00000 0.02686 0.02696 -0.90454 D23 1.25536 0.00040 0.00000 0.01950 0.01946 1.27482 D24 -3.10113 0.00021 0.00000 0.02680 0.02694 -3.07418 D25 2.78768 0.00037 0.00000 0.03838 0.03840 2.82607 D26 0.84952 0.00040 0.00000 0.03772 0.03773 0.88725 D27 -1.32465 0.00036 0.00000 0.03716 0.03712 -1.28752 D28 3.02039 0.00039 0.00000 0.03649 0.03646 3.05684 D29 -3.04661 0.00050 0.00000 0.02820 0.02813 -3.01848 D30 0.13395 0.00033 0.00000 0.01868 0.01862 0.15257 D31 1.85629 -0.00057 0.00000 0.00404 0.00394 1.86023 D32 1.53740 -0.00012 0.00000 0.01303 0.01292 1.55032 D33 -2.77043 -0.00017 0.00000 -0.00278 -0.00279 -2.77322 D34 -0.08113 -0.00033 0.00000 -0.01090 -0.01087 -0.09200 D35 -1.24207 -0.00074 0.00000 -0.00657 -0.00664 -1.24871 D36 -1.56096 -0.00029 0.00000 0.00242 0.00234 -1.55862 D37 0.41440 -0.00034 0.00000 -0.01339 -0.01337 0.40103 D38 3.10370 -0.00050 0.00000 -0.02151 -0.02145 3.08225 D39 3.03818 -0.00029 0.00000 -0.02057 -0.02048 3.01770 D40 -0.13263 -0.00025 0.00000 -0.01888 -0.01881 -0.15144 D41 -1.89230 -0.00018 0.00000 0.01907 0.01929 -1.87301 D42 -1.59734 0.00008 0.00000 0.03045 0.03040 -1.56694 D43 0.07736 0.00005 0.00000 0.01155 0.01152 0.08888 D44 2.75157 -0.00008 0.00000 0.01463 0.01464 2.76621 D45 1.21698 -0.00012 0.00000 0.02091 0.02111 1.23809 D46 1.51194 0.00014 0.00000 0.03229 0.03222 1.54416 D47 -3.09655 0.00011 0.00000 0.01339 0.01334 -3.08320 D48 -0.42234 -0.00002 0.00000 0.01647 0.01647 -0.40588 D49 0.04424 -0.00002 0.00000 -0.03309 -0.03309 0.01115 D50 -0.40119 0.00001 0.00000 -0.02324 -0.02314 -0.42433 D51 -1.75101 -0.00033 0.00000 -0.03196 -0.03190 -1.78291 D52 1.89647 -0.00032 0.00000 -0.03824 -0.03820 1.85828 D53 0.47004 -0.00009 0.00000 -0.02771 -0.02779 0.44225 D54 0.02461 -0.00007 0.00000 -0.01786 -0.01784 0.00677 D55 -1.32521 -0.00041 0.00000 -0.02658 -0.02661 -1.35181 D56 2.32227 -0.00040 0.00000 -0.03286 -0.03290 2.28938 D57 1.79760 0.00048 0.00000 -0.00157 -0.00164 1.79596 D58 1.35217 0.00051 0.00000 0.00828 0.00831 1.36048 D59 0.00235 0.00017 0.00000 -0.00045 -0.00045 0.00190 D60 -2.63335 0.00017 0.00000 -0.00673 -0.00674 -2.64009 D61 -1.83088 0.00030 0.00000 -0.01036 -0.01039 -1.84128 D62 -2.27632 0.00032 0.00000 -0.00051 -0.00044 -2.27676 D63 2.65705 -0.00002 0.00000 -0.00923 -0.00921 2.64785 D64 0.02135 -0.00001 0.00000 -0.01551 -0.01550 0.00585 Item Value Threshold Converged? Maximum Force 0.010328 0.000450 NO RMS Force 0.001074 0.000300 NO Maximum Displacement 0.118021 0.001800 NO RMS Displacement 0.024982 0.001200 NO Predicted change in Energy=-4.330744D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.700472 -1.141412 0.473048 2 1 0 1.215691 -1.698519 1.230344 3 6 0 -0.682541 -1.133966 0.476552 4 1 0 -1.201282 -1.683511 1.236941 5 6 0 1.426179 -0.283654 -0.327805 6 1 0 1.059511 0.005870 -1.291564 7 6 0 -1.399229 -0.270761 -0.325237 8 1 0 -1.031194 0.007817 -1.292821 9 6 0 -2.819923 -0.187064 -0.180881 10 7 0 -3.949573 -0.125610 -0.044172 11 6 0 2.844286 -0.217701 -0.187519 12 7 0 3.975320 -0.173407 -0.056413 13 6 0 1.181885 2.449630 -0.739676 14 6 0 -1.110537 2.457699 -0.758527 15 8 0 0.042478 2.789884 -1.465193 16 8 0 -2.198462 2.763600 -1.120953 17 8 0 2.277412 2.747623 -1.085392 18 6 0 0.713256 1.655953 0.437649 19 1 0 1.331402 1.569263 1.300362 20 6 0 -0.667012 1.662432 0.426810 21 1 0 -1.298644 1.586468 1.281932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072062 0.000000 3 C 1.383038 2.119011 0.000000 4 H 2.119922 2.417028 1.072046 0.000000 5 C 1.379770 2.115178 2.411789 3.363269 0.000000 6 H 2.135186 3.047844 2.731338 3.789265 1.071028 7 C 2.409157 3.360972 1.378996 2.115525 2.825439 8 H 2.727213 3.785028 2.134458 3.047821 2.656105 9 C 3.705615 4.534560 2.428424 2.620987 4.249741 10 N 4.787723 5.547828 3.458531 3.409019 5.385550 11 C 2.426011 2.618297 3.703923 4.532582 1.426554 12 N 3.455719 3.405476 4.785646 5.545303 2.565917 13 C 3.820738 4.592305 4.218703 5.164237 2.774916 14 C 4.213091 5.161502 3.822128 4.597798 3.759717 15 O 4.432247 5.365455 4.437637 5.372125 3.557375 16 O 5.117985 6.090611 4.476724 5.131357 4.801340 17 O 4.476613 5.124263 5.125205 6.093397 3.238391 18 C 2.797618 3.483287 3.119842 3.931455 2.203692 19 H 2.903494 3.270580 3.470170 4.122990 2.468443 20 C 3.119886 3.935255 2.796883 3.483832 2.956036 21 H 3.477367 4.137111 2.903271 3.271737 3.676041 6 7 8 9 10 6 H 0.000000 7 C 2.656259 0.000000 8 H 2.090706 1.072043 0.000000 9 C 4.039907 1.430460 2.115169 0.000000 10 N 5.163739 2.569888 3.177085 1.139551 0.000000 11 C 2.110526 4.246080 4.036322 5.664295 6.795995 12 N 3.171700 5.382149 5.160109 6.796397 7.925048 13 C 2.508290 3.772855 3.341577 4.824818 5.783377 14 C 3.317334 2.777693 2.508722 3.201632 3.904346 15 O 2.969046 3.570093 2.987035 4.324929 5.143528 16 O 4.271834 3.237172 2.997731 3.158538 3.545897 17 O 3.007158 4.817278 4.300748 5.950912 6.936494 18 C 2.415128 2.959191 2.958713 4.032697 5.014788 19 H 3.039112 3.672139 3.839866 4.744709 5.706932 20 C 2.945826 2.199761 2.414023 2.902576 3.767509 21 H 3.831719 2.458131 3.032000 2.756724 3.423038 11 12 13 14 15 11 C 0.000000 12 N 1.139469 0.000000 13 C 3.191098 3.892358 0.000000 14 C 4.808788 5.769024 2.292514 0.000000 15 O 4.304433 5.121816 1.392981 1.392540 0.000000 16 O 5.932011 6.919165 3.416240 1.186805 2.267378 17 O 3.149709 3.531870 1.186802 3.416006 2.267369 18 C 2.905633 3.772495 1.495203 2.323759 2.314422 19 H 2.774139 3.445002 2.226916 3.315330 3.286264 20 C 4.030076 5.015482 2.323530 1.494721 2.313915 21 H 4.751650 5.718656 3.314358 2.226635 3.285348 16 17 18 19 20 16 O 0.000000 17 O 4.476044 0.000000 18 C 3.483421 2.440898 0.000000 19 H 4.444001 2.824055 1.064844 0.000000 20 C 2.439975 3.483394 1.380326 2.182988 0.000000 21 H 2.822972 4.443049 2.182976 2.630167 1.065815 21 21 H 0.000000 Stoichiometry C10H6N2O3 Framework group C1[X(C10H6N2O3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.681931 -2.186672 0.072451 2 1 0 1.197983 -2.958789 0.608027 3 6 0 -0.701097 -2.183376 0.076579 4 1 0 -1.219019 -2.951295 0.616338 5 6 0 1.406173 -1.113745 -0.405109 6 1 0 1.039349 -0.527250 -1.222767 7 6 0 -1.419257 -1.107710 -0.401770 8 1 0 -1.051354 -0.528939 -1.225752 9 6 0 -2.840198 -1.078180 -0.239694 10 7 0 -3.970046 -1.066650 -0.091744 11 6 0 2.824066 -1.094323 -0.249353 12 7 0 3.954938 -1.092938 -0.109655 13 6 0 1.156178 1.604457 0.093930 14 6 0 -1.136248 1.613900 0.076064 15 8 0 0.016392 2.159996 -0.482836 16 8 0 -2.224654 2.018979 -0.168456 17 8 0 2.251227 2.000739 -0.134822 18 6 0 0.688691 0.470190 0.948637 19 1 0 1.306604 0.108837 1.736991 20 6 0 -0.691582 0.477241 0.938891 21 1 0 -1.323464 0.126146 1.722102 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9426944 0.5347905 0.3615059 Standard basis: 3-21G (6D, 7F) There are 147 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 147 basis functions, 243 primitive gaussians, 147 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 915.5977804384 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 147 RedAO= T NBF= 147 NBsUse= 147 1.00D-06 NBFU= 147 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=60876700. SCF Done: E(RHF) = -711.541208675 A.U. after 13 cycles Convg = 0.8766D-08 -V/T = 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000201871 -0.000195155 0.000080412 2 1 0.000028958 0.000092276 0.000133240 3 6 0.000348070 -0.000289688 -0.000348584 4 1 0.000069050 0.000071915 0.000114271 5 6 -0.000726066 0.000127098 0.000672597 6 1 -0.000370893 0.000224452 -0.000415399 7 6 -0.002081382 0.000614302 -0.000305531 8 1 -0.000190948 0.000038193 0.000258781 9 6 0.001933070 0.000162456 -0.000069835 10 7 0.000149136 -0.000118853 -0.000112530 11 6 0.000678426 -0.000089859 0.000073123 12 7 0.000103361 0.000053076 0.000039314 13 6 -0.000454162 -0.000411560 -0.000189042 14 6 0.000473470 -0.000078409 -0.000017820 15 8 0.000073006 -0.000505356 0.000061891 16 8 -0.000367208 0.000227752 -0.000006335 17 8 0.000287150 0.000355735 0.000223166 18 6 -0.000545677 -0.000137699 -0.000722577 19 1 0.000302542 -0.000100156 0.000030311 20 6 -0.000082820 -0.000190443 0.001016007 21 1 0.000171047 0.000149924 -0.000515460 ------------------------------------------------------------------- Cartesian Forces: Max 0.002081382 RMS 0.000483342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002083706 RMS 0.000233803 Search for a saddle point. Step number 27 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 16 17 18 19 20 22 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05325 0.00003 0.00590 0.00931 0.01004 Eigenvalues --- 0.01352 0.01478 0.01621 0.01777 0.02060 Eigenvalues --- 0.02248 0.02372 0.02825 0.02983 0.03623 Eigenvalues --- 0.03708 0.04390 0.04855 0.04930 0.07121 Eigenvalues --- 0.07213 0.07745 0.09050 0.09128 0.09917 Eigenvalues --- 0.10150 0.11018 0.11410 0.11616 0.14645 Eigenvalues --- 0.15007 0.15560 0.15573 0.16064 0.18184 Eigenvalues --- 0.19581 0.21352 0.22687 0.24919 0.26561 Eigenvalues --- 0.28310 0.29942 0.30151 0.32088 0.33924 Eigenvalues --- 0.35143 0.35391 0.40180 0.40387 0.41097 Eigenvalues --- 0.47579 0.49717 0.51101 0.64397 0.67432 Eigenvalues --- 1.44132 1.44223 Eigenvectors required to have negative eigenvalues: R8 R13 R9 R14 D5 1 -0.46031 -0.44553 -0.27195 -0.24183 -0.18988 D17 A20 R10 A12 D9 1 0.18444 0.16774 -0.16713 0.16407 -0.16319 RFO step: Lambda0=1.152759435D-06 Lambda=-2.29828913D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.999 Iteration 1 RMS(Cart)= 0.11091401 RMS(Int)= 0.00480387 Iteration 2 RMS(Cart)= 0.00757205 RMS(Int)= 0.00142651 Iteration 3 RMS(Cart)= 0.00001232 RMS(Int)= 0.00142648 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00142648 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02590 0.00006 0.00000 0.00034 0.00034 2.02625 R2 2.61356 -0.00004 0.00000 0.00285 0.00472 2.61828 R3 2.60739 -0.00021 0.00000 -0.00478 -0.00388 2.60351 R4 2.02587 0.00001 0.00000 0.00033 0.00033 2.02620 R5 2.60592 0.00045 0.00000 0.00145 0.00249 2.60842 R6 2.02395 0.00052 0.00000 0.00593 0.00637 2.03032 R7 2.69580 0.00079 0.00000 0.00607 0.00607 2.70187 R8 4.16437 -0.00011 0.00000 -0.03171 -0.03535 4.12902 R9 4.66468 -0.00021 0.00000 -0.12814 -0.12701 4.53767 R10 4.56393 -0.00006 0.00000 -0.01040 -0.00949 4.55444 R11 2.02587 -0.00036 0.00000 -0.00303 -0.00235 2.02352 R12 2.70318 -0.00208 0.00000 -0.02604 -0.02604 2.67714 R13 4.15695 -0.00016 0.00000 0.04196 0.03858 4.19552 R14 4.64519 -0.00007 0.00000 0.10768 0.10901 4.75421 R15 4.56184 -0.00007 0.00000 0.01161 0.01224 4.57409 R16 2.15344 -0.00017 0.00000 -0.00040 -0.00040 2.15304 R17 2.15328 0.00011 0.00000 0.00029 0.00029 2.15357 R18 2.63235 -0.00025 0.00000 -0.00555 -0.00541 2.62694 R19 2.24273 0.00029 0.00000 0.00241 0.00241 2.24514 R20 2.82552 -0.00023 0.00000 -0.00086 -0.00089 2.82463 R21 2.63152 -0.00015 0.00000 0.00391 0.00401 2.63553 R22 2.24274 0.00040 0.00000 0.00139 0.00139 2.24413 R23 2.82461 -0.00004 0.00000 -0.00328 -0.00333 2.82129 R24 2.01226 0.00028 0.00000 0.00318 0.00426 2.01652 R25 2.60844 -0.00027 0.00000 -0.00553 -0.00752 2.60092 R26 2.01410 -0.00048 0.00000 -0.00723 -0.00667 2.00743 A1 2.07326 0.00014 0.00000 0.00174 0.00218 2.07544 A2 2.07178 0.00010 0.00000 0.00591 0.00654 2.07832 A3 2.12243 -0.00026 0.00000 -0.00921 -0.01051 2.11192 A4 2.07477 -0.00018 0.00000 -0.00413 -0.00371 2.07106 A5 2.11953 0.00021 0.00000 0.00699 0.00569 2.12521 A6 2.07350 -0.00005 0.00000 -0.00455 -0.00390 2.06961 A7 2.10631 -0.00010 0.00000 -0.00740 -0.00714 2.09916 A8 2.08807 -0.00007 0.00000 0.00226 0.00371 2.09178 A9 1.74711 0.00007 0.00000 0.01991 0.01601 1.76312 A10 1.63445 0.00004 0.00000 0.06773 0.06708 1.70153 A11 2.00019 0.00017 0.00000 0.00055 -0.00071 1.99948 A12 1.95786 0.00001 0.00000 0.00415 0.00153 1.95939 A13 1.82012 0.00003 0.00000 -0.01960 -0.01875 1.80136 A14 1.50936 -0.00005 0.00000 -0.06743 -0.06593 1.44343 A15 2.10484 0.00005 0.00000 0.00466 0.00507 2.10991 A16 2.08762 0.00010 0.00000 0.00397 0.00545 2.09306 A17 1.75010 -0.00010 0.00000 -0.02384 -0.02764 1.72246 A18 1.64239 0.00003 0.00000 -0.07036 -0.07093 1.57146 A19 2.00076 -0.00015 0.00000 0.00108 -0.00064 2.00012 A20 1.96030 -0.00003 0.00000 -0.00693 -0.00954 1.95076 A21 1.81797 -0.00004 0.00000 0.01632 0.01742 1.83539 A22 1.50119 -0.00001 0.00000 0.06311 0.06444 1.56563 A23 2.14361 0.00012 0.00000 0.00383 0.00418 2.14779 A24 1.85813 0.00002 0.00000 0.00137 0.00059 1.85872 A25 2.28098 -0.00014 0.00000 -0.00522 -0.00479 2.27618 A26 2.14427 0.00006 0.00000 0.00061 0.00101 2.14528 A27 1.85840 -0.00005 0.00000 -0.00515 -0.00607 1.85234 A28 2.28011 -0.00001 0.00000 0.00489 0.00533 2.28544 A29 1.93338 0.00000 0.00000 -0.00218 -0.00242 1.93096 A30 1.66323 -0.00004 0.00000 0.02376 0.02409 1.68732 A31 1.90171 0.00019 0.00000 0.04346 0.03894 1.94065 A32 1.32220 -0.00007 0.00000 -0.01442 -0.01225 1.30995 A33 2.02777 0.00001 0.00000 -0.07195 -0.07277 1.95499 A34 1.71221 0.00005 0.00000 0.09117 0.08930 1.80151 A35 2.09348 -0.00008 0.00000 -0.00428 -0.00490 2.08858 A36 1.88046 0.00003 0.00000 -0.00102 -0.00095 1.87950 A37 2.19842 0.00003 0.00000 0.00296 0.00386 2.20228 A38 1.66865 -0.00012 0.00000 -0.03713 -0.03638 1.63226 A39 1.90859 -0.00010 0.00000 -0.04262 -0.04744 1.86115 A40 1.32328 -0.00011 0.00000 0.00261 0.00508 1.32836 A41 1.72463 -0.00002 0.00000 -0.09530 -0.09695 1.62768 A42 2.01892 0.00004 0.00000 0.05759 0.05665 2.07557 A43 1.88120 -0.00002 0.00000 0.00192 0.00120 1.88240 A44 2.09246 -0.00012 0.00000 0.00087 0.00006 2.09252 A45 2.19687 0.00014 0.00000 0.01320 0.01444 2.21131 A46 3.15133 0.00017 0.00000 0.00594 0.00594 3.15727 A47 3.15319 -0.00009 0.00000 -0.00565 -0.00565 3.14754 A48 3.15897 -0.00026 0.00000 -0.01384 -0.01384 3.14513 A49 3.12719 -0.00008 0.00000 -0.00668 -0.00668 3.12051 D1 0.00202 0.00000 0.00000 -0.03042 -0.03038 -0.02836 D2 2.95375 -0.00010 0.00000 -0.04130 -0.04221 2.91153 D3 -2.94753 0.00006 0.00000 -0.02167 -0.02063 -2.96816 D4 0.00420 -0.00004 0.00000 -0.03255 -0.03247 -0.02827 D5 2.74429 0.00008 0.00000 -0.01771 -0.01713 2.72716 D6 0.06612 0.00004 0.00000 -0.00657 -0.00692 0.05920 D7 -1.90501 -0.00001 0.00000 0.00274 0.00342 -1.90159 D8 -1.47015 0.00008 0.00000 0.03255 0.03088 -1.43927 D9 -0.58919 0.00002 0.00000 -0.02690 -0.02736 -0.61655 D10 3.01582 -0.00001 0.00000 -0.01576 -0.01715 2.99868 D11 1.04470 -0.00007 0.00000 -0.00645 -0.00681 1.03788 D12 1.47955 0.00002 0.00000 0.02336 0.02065 1.50020 D13 0.59132 0.00010 0.00000 -0.04183 -0.04126 0.55007 D14 -3.01684 0.00008 0.00000 -0.01786 -0.01647 -3.03330 D15 -1.04647 0.00001 0.00000 -0.01258 -0.01191 -1.05838 D16 -1.48549 0.00009 0.00000 0.01517 0.01740 -1.46809 D17 -2.74000 -0.00001 0.00000 -0.05266 -0.05306 -2.79306 D18 -0.06497 -0.00003 0.00000 -0.02869 -0.02827 -0.09324 D19 1.90539 -0.00010 0.00000 -0.02341 -0.02371 1.88168 D20 1.46637 -0.00002 0.00000 0.00434 0.00560 1.47197 D21 -2.83873 -0.00010 0.00000 0.12017 0.12093 -2.71780 D22 -0.90454 -0.00004 0.00000 0.13861 0.14028 -0.76426 D23 1.27482 -0.00006 0.00000 0.11674 0.11742 1.39224 D24 -3.07418 0.00000 0.00000 0.13519 0.13678 -2.93740 D25 2.82607 -0.00011 0.00000 0.12183 0.12096 2.94703 D26 0.88725 -0.00002 0.00000 0.14539 0.14316 1.03041 D27 -1.28752 -0.00006 0.00000 0.12238 0.12169 -1.16584 D28 3.05684 0.00004 0.00000 0.14593 0.14388 -3.08246 D29 -3.01848 0.00019 0.00000 0.00989 0.00809 -3.01039 D30 0.15257 0.00012 0.00000 0.01044 0.00915 0.16172 D31 1.86023 0.00010 0.00000 0.09161 0.08805 1.94828 D32 1.55032 -0.00007 0.00000 0.12998 0.12929 1.67961 D33 -2.77322 -0.00009 0.00000 0.03958 0.03928 -2.73394 D34 -0.09200 -0.00010 0.00000 0.03608 0.03677 -0.05522 D35 -1.24871 0.00001 0.00000 0.09199 0.08899 -1.15972 D36 -1.55862 -0.00016 0.00000 0.13036 0.13023 -1.42839 D37 0.40103 -0.00017 0.00000 0.03996 0.04021 0.44124 D38 3.08225 -0.00019 0.00000 0.03646 0.03771 3.11996 D39 3.01770 -0.00006 0.00000 -0.06125 -0.05945 2.95825 D40 -0.15144 -0.00009 0.00000 -0.04914 -0.04772 -0.19916 D41 -1.87301 0.00018 0.00000 0.13151 0.13500 -1.73801 D42 -1.56694 0.00007 0.00000 0.17371 0.17403 -1.39291 D43 0.08888 0.00002 0.00000 0.07168 0.07088 0.15976 D44 2.76621 0.00008 0.00000 0.10593 0.10605 2.87226 D45 1.23809 0.00015 0.00000 0.14480 0.14792 1.38601 D46 1.54416 0.00004 0.00000 0.18701 0.18694 1.73110 D47 -3.08320 -0.00001 0.00000 0.08497 0.08379 -2.99941 D48 -0.40588 0.00005 0.00000 0.11922 0.11896 -0.28692 D49 0.01115 -0.00018 0.00000 -0.16797 -0.16757 -0.15642 D50 -0.42433 -0.00012 0.00000 -0.13437 -0.13291 -0.55724 D51 -1.78291 0.00000 0.00000 -0.10920 -0.10864 -1.89155 D52 1.85828 0.00003 0.00000 -0.14159 -0.14162 1.71665 D53 0.44225 -0.00008 0.00000 -0.13580 -0.13675 0.30550 D54 0.00677 -0.00002 0.00000 -0.10220 -0.10209 -0.09532 D55 -1.35181 0.00010 0.00000 -0.07703 -0.07782 -1.42963 D56 2.28938 0.00013 0.00000 -0.10942 -0.11080 2.17857 D57 1.79596 -0.00013 0.00000 -0.12405 -0.12424 1.67172 D58 1.36048 -0.00007 0.00000 -0.09045 -0.08958 1.27090 D59 0.00190 0.00005 0.00000 -0.06528 -0.06532 -0.06341 D60 -2.64009 0.00008 0.00000 -0.09767 -0.09830 -2.73839 D61 -1.84128 -0.00019 0.00000 -0.13036 -0.13004 -1.97132 D62 -2.27676 -0.00013 0.00000 -0.09677 -0.09538 -2.37214 D63 2.64785 0.00000 0.00000 -0.07160 -0.07111 2.57673 D64 0.00585 0.00003 0.00000 -0.10399 -0.10410 -0.09825 Item Value Threshold Converged? Maximum Force 0.002084 0.000450 NO RMS Force 0.000234 0.000300 YES Maximum Displacement 0.546993 0.001800 NO RMS Displacement 0.111121 0.001200 NO Predicted change in Energy=-1.931198D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696202 -1.145760 0.506156 2 1 0 1.172304 -1.685015 1.301288 3 6 0 -0.687885 -1.122679 0.447190 4 1 0 -1.243236 -1.667788 1.184818 5 6 0 1.454171 -0.308338 -0.282711 6 1 0 1.130371 -0.060572 -1.276743 7 6 0 -1.365690 -0.243901 -0.373542 8 1 0 -0.943684 0.075764 -1.304316 9 6 0 -2.778443 -0.161802 -0.307454 10 7 0 -3.915142 -0.112742 -0.247443 11 6 0 2.867039 -0.225295 -0.079879 12 7 0 3.989358 -0.156885 0.105753 13 6 0 1.093888 2.392421 -0.869103 14 6 0 -1.180235 2.489438 -0.618090 15 8 0 -0.107218 2.752228 -1.469359 16 8 0 -2.282825 2.875453 -0.831497 17 8 0 2.154903 2.639314 -1.343255 18 6 0 0.739099 1.647916 0.377517 19 1 0 1.440949 1.596186 1.179658 20 6 0 -0.631966 1.662063 0.497161 21 1 0 -1.192465 1.540628 1.391335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072243 0.000000 3 C 1.385534 2.122735 0.000000 4 H 2.120027 2.418407 1.072219 0.000000 5 C 1.377717 2.117484 2.405059 3.358236 0.000000 6 H 2.131868 3.047428 2.721410 3.778417 1.074400 7 C 2.416322 3.365007 1.380316 2.114458 2.822059 8 H 2.731145 3.790372 2.137633 3.053767 2.634563 9 C 3.701795 4.529528 2.421406 2.617581 4.235222 10 N 4.785345 5.545513 3.452199 3.407142 5.372990 11 C 2.429656 2.628790 3.704131 4.535924 1.429767 12 N 3.461658 3.420568 4.788104 5.552229 2.569244 13 C 3.816833 4.619765 4.154909 5.115275 2.787070 14 C 4.242594 5.161831 3.797976 4.531774 3.857477 15 O 4.443247 5.385423 4.361793 5.279368 3.634988 16 O 5.180161 6.106108 4.490428 5.078121 4.939923 17 O 4.458129 5.163228 5.043781 6.040664 3.210052 18 C 2.796965 3.485606 3.117265 3.946553 2.184985 19 H 2.920021 3.294426 3.529968 4.225920 2.401231 20 C 3.106120 3.886508 2.785752 3.454625 2.973660 21 H 3.401071 4.000626 2.870403 3.215456 3.636728 6 7 8 9 10 6 H 0.000000 7 C 2.660771 0.000000 8 H 2.078715 1.070801 0.000000 9 C 4.028473 1.416679 2.101550 0.000000 10 N 5.149697 2.555936 3.159442 1.139339 0.000000 11 C 2.115569 4.242945 4.013913 5.650424 6.785184 12 N 3.177165 5.377158 5.135886 6.780405 7.912510 13 C 2.486901 3.639409 3.115768 4.672735 5.634952 14 C 3.503609 2.750516 2.520453 3.111244 3.793209 15 O 3.079053 3.429483 2.808980 4.120320 4.919493 16 O 4.524202 3.283479 3.139286 3.121727 3.454691 17 O 2.888507 4.652724 4.021759 5.766891 6.754262 18 C 2.410104 2.928003 2.851664 4.014644 5.015222 19 H 2.979129 3.698050 3.764078 4.806796 5.800411 20 C 3.036452 2.220174 2.420503 2.929377 3.805734 21 H 3.883047 2.515818 3.078028 2.880881 3.582205 11 12 13 14 15 11 C 0.000000 12 N 1.139622 0.000000 13 C 3.258739 3.979077 0.000000 14 C 4.903047 5.852492 2.289989 0.000000 15 O 4.431986 5.265534 1.390116 1.394662 0.000000 16 O 6.058108 7.029495 3.411294 1.187543 2.270533 17 O 3.210800 3.644665 1.188078 3.416353 2.268445 18 C 2.871630 3.727646 1.494731 2.320180 2.312294 19 H 2.634000 3.274282 2.225278 3.301576 3.278802 20 C 4.017230 4.981809 2.319196 1.492961 2.308900 21 H 4.665033 5.602282 3.326040 2.222202 3.290791 16 17 18 19 20 16 O 0.000000 17 O 4.473376 0.000000 18 C 3.478590 2.438939 0.000000 19 H 4.421286 2.821867 1.067099 0.000000 20 C 2.441922 3.479769 1.376349 2.183374 0.000000 21 H 2.812762 4.459817 2.184097 2.642492 1.062287 21 21 H 0.000000 Stoichiometry C10H6N2O3 Framework group C1[X(C10H6N2O3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.852823 -2.145504 0.102712 2 1 0 1.385475 -2.876428 0.678678 3 6 0 -0.530717 -2.205528 0.058915 4 1 0 -1.027909 -2.998557 0.581943 5 6 0 1.530885 -1.045334 -0.374741 6 1 0 1.164608 -0.514139 -1.233814 7 6 0 -1.288264 -1.160653 -0.430606 8 1 0 -0.913914 -0.527701 -1.208969 9 6 0 -2.701064 -1.207456 -0.336880 10 7 0 -3.836465 -1.263360 -0.260508 11 6 0 2.939765 -0.929529 -0.160548 12 7 0 4.059405 -0.843149 0.033577 13 6 0 0.972596 1.666259 -0.053275 14 6 0 -1.295358 1.511058 0.223038 15 8 0 -0.265749 2.112100 -0.500658 16 8 0 -2.426908 1.863888 0.149806 17 8 0 2.001377 2.129648 -0.425312 18 6 0 0.702549 0.535326 0.886026 19 1 0 1.427443 0.278624 1.625845 20 6 0 -0.662634 0.410145 1.008267 21 1 0 -1.189540 -0.034025 1.816683 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9490466 0.5347787 0.3647511 Standard basis: 3-21G (6D, 7F) There are 147 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 147 basis functions, 243 primitive gaussians, 147 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 917.1212998235 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 147 RedAO= T NBF= 147 NBsUse= 147 1.00D-06 NBFU= 147 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=60876700. SCF Done: E(RHF) = -711.540536443 A.U. after 17 cycles Convg = 0.5343D-08 -V/T = 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001894726 0.001162191 -0.000451921 2 1 -0.000145077 -0.000269220 -0.000333856 3 6 -0.000315426 -0.000031331 0.000242786 4 1 -0.000233633 -0.000217801 -0.000352832 5 6 0.001523821 -0.001381050 -0.003508640 6 1 0.001112498 -0.000099854 0.002021974 7 6 0.007622408 -0.002038382 0.002403799 8 1 0.000789017 0.000556948 -0.000557516 9 6 -0.007323621 -0.000731976 0.000074287 10 7 -0.000602003 0.000386818 0.000477288 11 6 -0.001139390 -0.000068570 -0.000277466 12 7 -0.000271527 -0.000177540 -0.000154218 13 6 0.001612330 0.000957399 0.000319620 14 6 -0.001611326 0.000191832 -0.000536472 15 8 -0.000483927 0.000911844 -0.001026959 16 8 0.001979513 -0.000824627 0.000303141 17 8 -0.001398621 -0.000605746 0.000024014 18 6 0.004124068 0.001543426 0.004260735 19 1 -0.001687525 0.000836349 -0.000510384 20 6 -0.000976103 0.000030888 -0.004306118 21 1 -0.000680752 -0.000131601 0.001888736 ------------------------------------------------------------------- Cartesian Forces: Max 0.007622408 RMS 0.001926774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007909309 RMS 0.000918879 Search for a saddle point. Step number 28 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 21 22 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05359 0.00159 0.00551 0.00920 0.01106 Eigenvalues --- 0.01347 0.01474 0.01630 0.01763 0.02058 Eigenvalues --- 0.02162 0.02395 0.02829 0.03070 0.03622 Eigenvalues --- 0.03713 0.04392 0.04869 0.04948 0.07014 Eigenvalues --- 0.07210 0.07867 0.08977 0.09139 0.09913 Eigenvalues --- 0.10180 0.11015 0.11406 0.11616 0.14594 Eigenvalues --- 0.15044 0.15545 0.15570 0.16033 0.18203 Eigenvalues --- 0.19569 0.21338 0.22723 0.25077 0.26576 Eigenvalues --- 0.28290 0.29908 0.30123 0.32114 0.34097 Eigenvalues --- 0.35184 0.35838 0.40167 0.40388 0.41072 Eigenvalues --- 0.47549 0.49699 0.51024 0.64407 0.67500 Eigenvalues --- 1.44133 1.44226 Eigenvectors required to have negative eigenvalues: R13 R8 R14 R9 D5 1 0.45435 0.44963 0.25470 0.25256 0.19109 D17 A20 A12 D13 D9 1 -0.18805 -0.16973 -0.16357 -0.16187 0.16133 RFO step: Lambda0=2.116676206D-05 Lambda=-1.14508988D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06344322 RMS(Int)= 0.00152976 Iteration 2 RMS(Cart)= 0.00246401 RMS(Int)= 0.00046188 Iteration 3 RMS(Cart)= 0.00000131 RMS(Int)= 0.00046188 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046188 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02625 -0.00018 0.00000 -0.00019 -0.00019 2.02605 R2 2.61828 -0.00072 0.00000 -0.00584 -0.00521 2.61307 R3 2.60351 0.00094 0.00000 0.00212 0.00248 2.60599 R4 2.02620 -0.00001 0.00000 -0.00030 -0.00030 2.02590 R5 2.60842 -0.00173 0.00000 -0.00273 -0.00243 2.60599 R6 2.03032 -0.00229 0.00000 -0.00632 -0.00624 2.02409 R7 2.70187 -0.00147 0.00000 -0.00259 -0.00259 2.69927 R8 4.12902 0.00073 0.00000 0.02595 0.02485 4.15387 R9 4.53767 0.00141 0.00000 0.08848 0.08875 4.62642 R10 4.55444 -0.00002 0.00000 0.00015 0.00052 4.55496 R11 2.02352 0.00149 0.00000 0.00262 0.00273 2.02625 R12 2.67714 0.00791 0.00000 0.02225 0.02225 2.69938 R13 4.19552 0.00054 0.00000 -0.02816 -0.02929 4.16623 R14 4.75421 0.00022 0.00000 -0.06525 -0.06473 4.68947 R15 4.57409 -0.00034 0.00000 -0.02041 -0.02021 4.55388 R16 2.15304 0.00064 0.00000 0.00033 0.00033 2.15337 R17 2.15357 -0.00030 0.00000 -0.00020 -0.00020 2.15337 R18 2.62694 0.00103 0.00000 0.00441 0.00439 2.63133 R19 2.24514 -0.00139 0.00000 -0.00220 -0.00220 2.24294 R20 2.82463 0.00054 0.00000 0.00108 0.00108 2.82571 R21 2.63553 0.00043 0.00000 -0.00226 -0.00228 2.63325 R22 2.24413 -0.00216 0.00000 -0.00202 -0.00202 2.24211 R23 2.82129 0.00017 0.00000 0.00191 0.00193 2.82322 R24 2.01652 -0.00178 0.00000 -0.00453 -0.00418 2.01235 R25 2.60092 0.00162 0.00000 0.00850 0.00790 2.60882 R26 2.00743 0.00193 0.00000 0.00618 0.00629 2.01372 A1 2.07544 -0.00080 0.00000 -0.00298 -0.00283 2.07261 A2 2.07832 -0.00052 0.00000 -0.00542 -0.00523 2.07309 A3 2.11192 0.00138 0.00000 0.01015 0.00971 2.12163 A4 2.07106 0.00064 0.00000 0.00298 0.00317 2.07423 A5 2.12521 -0.00080 0.00000 -0.00406 -0.00458 2.12063 A6 2.06961 0.00018 0.00000 0.00233 0.00259 2.07220 A7 2.09916 0.00048 0.00000 0.00524 0.00542 2.10458 A8 2.09178 0.00018 0.00000 -0.00367 -0.00320 2.08858 A9 1.76312 -0.00020 0.00000 -0.00515 -0.00645 1.75666 A10 1.70153 0.00008 0.00000 -0.03386 -0.03400 1.66752 A11 1.99948 -0.00069 0.00000 0.00019 -0.00028 1.99920 A12 1.95939 -0.00053 0.00000 -0.00599 -0.00688 1.95251 A13 1.80136 0.00011 0.00000 0.01288 0.01317 1.81454 A14 1.44343 0.00049 0.00000 0.03975 0.04018 1.48361 A15 2.10991 -0.00010 0.00000 -0.00318 -0.00323 2.10668 A16 2.09306 -0.00052 0.00000 -0.00597 -0.00547 2.08759 A17 1.72246 0.00070 0.00000 0.02327 0.02204 1.74449 A18 1.57146 0.00038 0.00000 0.04654 0.04639 1.61785 A19 2.00012 0.00055 0.00000 0.00199 0.00150 2.00163 A20 1.95076 -0.00029 0.00000 0.00386 0.00309 1.95385 A21 1.83539 0.00022 0.00000 -0.00923 -0.00882 1.82657 A22 1.56563 -0.00005 0.00000 -0.03742 -0.03701 1.52862 A23 2.14779 -0.00046 0.00000 -0.00343 -0.00336 2.14444 A24 1.85872 0.00016 0.00000 0.00067 0.00049 1.85921 A25 2.27618 0.00028 0.00000 0.00268 0.00278 2.27897 A26 2.14528 -0.00022 0.00000 -0.00047 -0.00041 2.14487 A27 1.85234 0.00042 0.00000 0.00405 0.00390 1.85623 A28 2.28544 -0.00020 0.00000 -0.00363 -0.00355 2.28188 A29 1.93096 -0.00022 0.00000 0.00022 0.00019 1.93116 A30 1.68732 0.00000 0.00000 -0.01859 -0.01854 1.66878 A31 1.94065 -0.00097 0.00000 -0.02335 -0.02488 1.91577 A32 1.30995 0.00012 0.00000 -0.00082 -0.00022 1.30973 A33 1.95499 0.00012 0.00000 0.04825 0.04808 2.00307 A34 1.80151 -0.00036 0.00000 -0.05176 -0.05235 1.74916 A35 2.08858 0.00028 0.00000 0.00477 0.00458 2.09316 A36 1.87950 -0.00022 0.00000 -0.00076 -0.00073 1.87877 A37 2.20228 0.00002 0.00000 -0.00306 -0.00277 2.19951 A38 1.63226 0.00039 0.00000 0.01906 0.01927 1.65153 A39 1.86115 0.00058 0.00000 0.03365 0.03203 1.89319 A40 1.32836 0.00011 0.00000 -0.00750 -0.00676 1.32160 A41 1.62768 0.00038 0.00000 0.05985 0.05933 1.68701 A42 2.07557 -0.00025 0.00000 -0.02833 -0.02860 2.04697 A43 1.88240 -0.00014 0.00000 -0.00074 -0.00087 1.88153 A44 2.09252 0.00051 0.00000 0.00076 0.00035 2.09287 A45 2.21131 -0.00042 0.00000 -0.01106 -0.01074 2.20056 A46 3.15727 -0.00061 0.00000 -0.00417 -0.00417 3.15310 A47 3.14754 0.00024 0.00000 0.00377 0.00377 3.15131 A48 3.14513 0.00106 0.00000 0.01136 0.01136 3.15649 A49 3.12051 0.00033 0.00000 0.00521 0.00521 3.12572 D1 -0.02836 0.00006 0.00000 0.01638 0.01641 -0.01195 D2 2.91153 0.00020 0.00000 0.02389 0.02365 2.93518 D3 -2.96816 -0.00020 0.00000 0.00704 0.00738 -2.96079 D4 -0.02827 -0.00006 0.00000 0.01456 0.01461 -0.01365 D5 2.72716 -0.00016 0.00000 0.00820 0.00841 2.73557 D6 0.05920 0.00010 0.00000 0.00394 0.00383 0.06303 D7 -1.90159 0.00003 0.00000 -0.00674 -0.00650 -1.90809 D8 -1.43927 -0.00053 0.00000 -0.02255 -0.02307 -1.46234 D9 -0.61655 0.00006 0.00000 0.01783 0.01772 -0.59883 D10 2.99868 0.00033 0.00000 0.01356 0.01314 3.01182 D11 1.03788 0.00025 0.00000 0.00288 0.00281 1.04070 D12 1.50020 -0.00031 0.00000 -0.01292 -0.01376 1.48645 D13 0.55007 -0.00020 0.00000 0.02779 0.02797 0.57803 D14 -3.03330 -0.00025 0.00000 0.00955 0.01000 -3.02330 D15 -1.05838 0.00029 0.00000 0.01187 0.01212 -1.04626 D16 -1.46809 -0.00008 0.00000 -0.00682 -0.00621 -1.47430 D17 -2.79306 -0.00001 0.00000 0.03537 0.03526 -2.75780 D18 -0.09324 -0.00006 0.00000 0.01713 0.01729 -0.07595 D19 1.88168 0.00048 0.00000 0.01945 0.01941 1.90109 D20 1.47197 0.00011 0.00000 0.00076 0.00108 1.47305 D21 -2.71780 0.00074 0.00000 -0.06223 -0.06204 -2.77984 D22 -0.76426 0.00022 0.00000 -0.07831 -0.07761 -0.84187 D23 1.39224 0.00058 0.00000 -0.06115 -0.06101 1.33123 D24 -2.93740 0.00006 0.00000 -0.07724 -0.07658 -3.01399 D25 2.94703 -0.00023 0.00000 -0.07184 -0.07200 2.87504 D26 1.03041 -0.00031 0.00000 -0.08336 -0.08422 0.94619 D27 -1.16584 -0.00042 0.00000 -0.07176 -0.07181 -1.23765 D28 -3.08246 -0.00050 0.00000 -0.08328 -0.08403 3.11669 D29 -3.01039 -0.00045 0.00000 0.00078 0.00022 -3.01017 D30 0.16172 -0.00016 0.00000 0.00297 0.00258 0.16429 D31 1.94828 -0.00093 0.00000 -0.05490 -0.05600 1.89228 D32 1.67961 -0.00012 0.00000 -0.07735 -0.07768 1.60193 D33 -2.73394 0.00005 0.00000 -0.02252 -0.02263 -2.75657 D34 -0.05522 0.00018 0.00000 -0.02180 -0.02158 -0.07681 D35 -1.15972 -0.00059 0.00000 -0.05234 -0.05324 -1.21296 D36 -1.42839 0.00021 0.00000 -0.07480 -0.07492 -1.50332 D37 0.44124 0.00039 0.00000 -0.01996 -0.01987 0.42138 D38 3.11996 0.00052 0.00000 -0.01925 -0.01882 3.10114 D39 2.95825 -0.00013 0.00000 0.01875 0.01932 2.97757 D40 -0.19916 0.00003 0.00000 0.01525 0.01571 -0.18345 D41 -1.73801 -0.00064 0.00000 -0.07178 -0.07062 -1.80862 D42 -1.39291 -0.00038 0.00000 -0.09162 -0.09156 -1.48448 D43 0.15976 0.00009 0.00000 -0.02920 -0.02948 0.13028 D44 2.87226 -0.00016 0.00000 -0.05505 -0.05506 2.81719 D45 1.38601 -0.00046 0.00000 -0.07563 -0.07457 1.31144 D46 1.73110 -0.00020 0.00000 -0.09547 -0.09552 1.63559 D47 -2.99941 0.00027 0.00000 -0.03305 -0.03344 -3.03285 D48 -0.28692 0.00002 0.00000 -0.05890 -0.05901 -0.34593 D49 -0.15642 0.00098 0.00000 0.09656 0.09666 -0.05976 D50 -0.55724 0.00062 0.00000 0.07417 0.07441 -0.48283 D51 -1.89155 0.00038 0.00000 0.06303 0.06313 -1.82842 D52 1.71665 0.00035 0.00000 0.08711 0.08697 1.80362 D53 0.30550 0.00047 0.00000 0.07995 0.07967 0.38517 D54 -0.09532 0.00010 0.00000 0.05756 0.05741 -0.03790 D55 -1.42963 -0.00013 0.00000 0.04642 0.04614 -1.38350 D56 2.17857 -0.00016 0.00000 0.07050 0.06997 2.24855 D57 1.67172 0.00046 0.00000 0.06461 0.06461 1.73633 D58 1.27090 0.00010 0.00000 0.04222 0.04236 1.31326 D59 -0.06341 -0.00014 0.00000 0.03108 0.03108 -0.03234 D60 -2.73839 -0.00017 0.00000 0.05516 0.05492 -2.68348 D61 -1.97132 0.00068 0.00000 0.06811 0.06829 -1.90303 D62 -2.37214 0.00032 0.00000 0.04572 0.04604 -2.32610 D63 2.57673 0.00008 0.00000 0.03458 0.03476 2.61149 D64 -0.09825 0.00005 0.00000 0.05866 0.05860 -0.03965 Item Value Threshold Converged? Maximum Force 0.007909 0.000450 NO RMS Force 0.000919 0.000300 NO Maximum Displacement 0.309371 0.001800 NO RMS Displacement 0.063221 0.001200 NO Predicted change in Energy=-6.786842D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.697845 -1.143612 0.483974 2 1 0 1.195664 -1.698224 1.254731 3 6 0 -0.684675 -1.132019 0.460036 4 1 0 -1.219527 -1.686500 1.205554 5 6 0 1.440583 -0.291994 -0.306477 6 1 0 1.095977 -0.014307 -1.281870 7 6 0 -1.384158 -0.256896 -0.344082 8 1 0 -0.992825 0.044013 -1.295937 9 6 0 -2.805978 -0.177813 -0.231615 10 7 0 -3.938973 -0.123642 -0.122595 11 6 0 2.857183 -0.224561 -0.136161 12 7 0 3.984906 -0.175712 0.019877 13 6 0 1.145486 2.424857 -0.798870 14 6 0 -1.143045 2.470383 -0.701371 15 8 0 -0.022802 2.764153 -1.476270 16 8 0 -2.238840 2.817680 -0.995209 17 8 0 2.227143 2.701051 -1.201976 18 6 0 0.726206 1.657854 0.414324 19 1 0 1.378183 1.593530 1.253833 20 6 0 -0.653667 1.663013 0.456490 21 1 0 -1.255191 1.569380 1.331100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072140 0.000000 3 C 1.382776 2.118444 0.000000 4 H 2.119368 2.415721 1.072060 0.000000 5 C 1.379031 2.115382 2.410375 3.362599 0.000000 6 H 2.133552 3.046286 2.730245 3.787488 1.071100 7 C 2.409705 3.359927 1.379029 2.114767 2.825209 8 H 2.727068 3.785602 2.135754 3.050168 2.648284 9 C 3.704270 4.531447 2.426688 2.618858 4.248756 10 N 4.786266 5.544441 3.456405 3.406154 5.385330 11 C 2.427337 2.620479 3.704550 4.533986 1.428394 12 N 3.457888 3.409220 4.786779 5.547471 2.567802 13 C 3.818382 4.606473 4.193531 5.149200 2.776835 14 C 4.225503 5.164608 3.812645 4.574045 3.802868 15 O 4.430859 5.371762 4.400853 5.332227 3.584682 16 O 5.148197 6.103395 4.487013 5.115662 4.866475 17 O 4.467954 5.143246 5.092484 6.076705 3.221632 18 C 2.802475 3.491408 3.126670 3.949256 2.198134 19 H 2.923608 3.296810 3.509147 4.184379 2.448195 20 C 3.115201 3.918561 2.795205 3.478581 2.964802 21 H 3.448521 4.085310 2.895133 3.258494 3.662453 6 7 8 9 10 6 H 0.000000 7 C 2.662586 0.000000 8 H 2.089663 1.072248 0.000000 9 C 4.044134 1.428452 2.114122 0.000000 10 N 5.167842 2.567857 3.175629 1.139516 0.000000 11 C 2.111564 4.246557 4.029860 5.664159 6.796918 12 N 3.172776 5.381998 5.153392 6.795540 7.925330 13 C 2.487019 3.714530 3.238498 4.765474 5.727470 14 C 3.394684 2.761131 2.502667 3.162113 3.857610 15 O 3.001548 3.501697 2.893549 4.236791 5.050563 16 O 4.384441 3.256911 3.055522 3.142881 3.507604 17 O 2.942633 4.746254 4.175749 5.878926 6.867673 18 C 2.410378 2.948743 2.912824 4.032771 5.022540 19 H 3.015720 3.688894 3.811038 4.780316 5.754596 20 C 2.982708 2.204673 2.409811 2.914545 3.784271 21 H 3.855342 2.481562 3.049082 2.810641 3.490306 11 12 13 14 15 11 C 0.000000 12 N 1.139515 0.000000 13 C 3.223121 3.936447 0.000000 14 C 4.856337 5.815316 2.291059 0.000000 15 O 4.361492 5.190663 1.392439 1.393454 0.000000 16 O 5.996886 6.980387 3.412699 1.186474 2.268283 17 O 3.176809 3.585863 1.186912 3.414965 2.267481 18 C 2.896132 3.759877 1.495302 2.323592 2.315007 19 H 2.724881 3.383469 2.226846 3.308820 3.284293 20 C 4.029918 5.008782 2.322345 1.493982 2.312155 21 H 4.720455 5.676554 3.321424 2.226055 3.290530 16 17 18 19 20 16 O 0.000000 17 O 4.472288 0.000000 18 C 3.481879 2.439979 0.000000 19 H 4.431658 2.824594 1.064888 0.000000 20 C 2.439971 3.482398 1.380527 2.183804 0.000000 21 H 2.817363 4.452392 2.185003 2.634618 1.065617 21 21 H 0.000000 Stoichiometry C10H6N2O3 Framework group C1[X(C10H6N2O3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.757969 -2.167997 0.080990 2 1 0 1.281813 -2.926008 0.629162 3 6 0 -0.624397 -2.196033 0.062322 4 1 0 -1.132919 -2.980651 0.586817 5 6 0 1.464264 -1.080935 -0.389296 6 1 0 1.100112 -0.512859 -1.221124 7 6 0 -1.360400 -1.131112 -0.413033 8 1 0 -0.989514 -0.523848 -1.215149 9 6 0 -2.782679 -1.141076 -0.280751 10 7 0 -3.915540 -1.163688 -0.159877 11 6 0 2.879797 -1.024687 -0.206503 12 7 0 4.007053 -0.991131 -0.043219 13 6 0 1.077049 1.636682 0.029556 14 6 0 -1.210539 1.570549 0.136883 15 8 0 -0.108959 2.138162 -0.500340 16 8 0 -2.320076 1.957260 -0.027746 17 8 0 2.144771 2.065425 -0.261839 18 6 0 0.696037 0.502994 0.927059 19 1 0 1.359053 0.191153 1.699815 20 6 0 -0.682741 0.447462 0.968800 21 1 0 -1.271180 0.054091 1.765379 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9448525 0.5345598 0.3622115 Standard basis: 3-21G (6D, 7F) There are 147 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 147 basis functions, 243 primitive gaussians, 147 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 915.9842489993 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 147 RedAO= T NBF= 147 NBsUse= 147 1.00D-06 NBFU= 147 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=60876700. SCF Done: E(RHF) = -711.541162510 A.U. after 15 cycles Convg = 0.9265D-08 -V/T = 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000476019 -0.000242518 0.000285860 2 1 0.000046219 -0.000061361 -0.000046857 3 6 -0.000130984 0.000064895 0.000154580 4 1 0.000006749 0.000021904 0.000025791 5 6 0.000518364 -0.000087569 -0.000070892 6 1 -0.000148462 -0.000030782 -0.000364197 7 6 -0.000784888 0.000381983 -0.000319851 8 1 -0.000171029 -0.000196732 0.000231400 9 6 0.000695262 0.000092198 0.000089054 10 7 0.000047590 -0.000034515 -0.000054040 11 6 -0.000498579 0.000087385 -0.000085782 12 7 -0.000011025 0.000008333 0.000013384 13 6 -0.000124221 -0.000142757 0.000060218 14 6 0.000373067 0.000048052 0.000310910 15 8 0.000089988 -0.000009067 0.000243345 16 8 -0.000556447 -0.000060059 -0.000299885 17 8 0.000381524 0.000199660 -0.000068879 18 6 -0.000813327 0.000106992 0.000152290 19 1 0.000094616 -0.000109326 0.000223699 20 6 0.000276242 -0.000305847 -0.000096747 21 1 0.000233322 0.000269131 -0.000383401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000813327 RMS 0.000275252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000733403 RMS 0.000140341 Search for a saddle point. Step number 29 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 16 17 18 19 20 21 22 23 24 25 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05291 0.00136 0.00607 0.00994 0.01096 Eigenvalues --- 0.01371 0.01486 0.01669 0.01759 0.02065 Eigenvalues --- 0.02239 0.02424 0.02831 0.03137 0.03622 Eigenvalues --- 0.03729 0.04387 0.04936 0.04963 0.07124 Eigenvalues --- 0.07206 0.07945 0.09082 0.09119 0.09975 Eigenvalues --- 0.10193 0.11037 0.11416 0.11624 0.14646 Eigenvalues --- 0.15052 0.15565 0.15595 0.16063 0.18278 Eigenvalues --- 0.19584 0.21352 0.22804 0.25260 0.26627 Eigenvalues --- 0.28357 0.29961 0.30150 0.32133 0.34191 Eigenvalues --- 0.35261 0.36387 0.40183 0.40390 0.41120 Eigenvalues --- 0.47604 0.49774 0.51114 0.64410 0.67709 Eigenvalues --- 1.44133 1.44229 Eigenvectors required to have negative eigenvalues: R8 R13 R9 R14 D5 1 0.45176 0.45004 0.25584 0.25025 0.19363 D17 A20 D9 A12 D13 1 -0.18530 -0.16987 0.16565 -0.16529 -0.16175 RFO step: Lambda0=1.190174876D-08 Lambda=-1.74538764D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04388484 RMS(Int)= 0.00076615 Iteration 2 RMS(Cart)= 0.00113772 RMS(Int)= 0.00022745 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00022745 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02605 0.00002 0.00000 -0.00002 -0.00002 2.02603 R2 2.61307 0.00031 0.00000 0.00165 0.00188 2.61495 R3 2.60599 0.00005 0.00000 0.00074 0.00087 2.60686 R4 2.02590 0.00000 0.00000 0.00016 0.00016 2.02606 R5 2.60599 0.00031 0.00000 0.00095 0.00106 2.60705 R6 2.02409 0.00024 0.00000 0.00272 0.00296 2.02704 R7 2.69927 -0.00051 0.00000 -0.00581 -0.00581 2.69346 R8 4.15387 0.00008 0.00000 0.00765 0.00704 4.16091 R9 4.62642 0.00008 0.00000 0.02815 0.02836 4.65478 R10 4.55496 0.00013 0.00000 0.00894 0.00901 4.56397 R11 2.02625 -0.00025 0.00000 -0.00189 -0.00176 2.02450 R12 2.69938 -0.00073 0.00000 -0.00591 -0.00591 2.69347 R13 4.16623 -0.00008 0.00000 -0.00387 -0.00437 4.16186 R14 4.68947 -0.00016 0.00000 -0.03113 -0.03094 4.65853 R15 4.55388 0.00004 0.00000 0.00748 0.00757 4.56145 R16 2.15337 -0.00005 0.00000 -0.00008 -0.00008 2.15329 R17 2.15337 -0.00001 0.00000 -0.00003 -0.00003 2.15334 R18 2.63133 -0.00009 0.00000 -0.00003 0.00006 2.63139 R19 2.24294 0.00042 0.00000 0.00098 0.00098 2.24392 R20 2.82571 -0.00001 0.00000 -0.00130 -0.00132 2.82439 R21 2.63325 0.00000 0.00000 -0.00129 -0.00121 2.63204 R22 2.24211 0.00057 0.00000 0.00217 0.00217 2.24428 R23 2.82322 -0.00005 0.00000 0.00137 0.00132 2.82454 R24 2.01235 0.00020 0.00000 0.00173 0.00190 2.01425 R25 2.60882 -0.00038 0.00000 -0.00268 -0.00302 2.60580 R26 2.01372 -0.00040 0.00000 -0.00268 -0.00254 2.01118 A1 2.07261 0.00015 0.00000 0.00201 0.00204 2.07466 A2 2.07309 0.00009 0.00000 -0.00017 -0.00009 2.07300 A3 2.12163 -0.00025 0.00000 -0.00226 -0.00240 2.11923 A4 2.07423 -0.00005 0.00000 -0.00116 -0.00111 2.07312 A5 2.12063 0.00007 0.00000 0.00156 0.00140 2.12204 A6 2.07220 -0.00002 0.00000 -0.00005 0.00003 2.07223 A7 2.10458 -0.00003 0.00000 -0.00042 -0.00032 2.10426 A8 2.08858 -0.00004 0.00000 -0.00017 -0.00001 2.08857 A9 1.75666 0.00000 0.00000 -0.00696 -0.00751 1.74915 A10 1.66752 -0.00012 0.00000 -0.02840 -0.02856 1.63896 A11 1.99920 0.00010 0.00000 0.00324 0.00303 2.00223 A12 1.95251 0.00006 0.00000 0.00744 0.00697 1.95948 A13 1.81454 -0.00005 0.00000 0.00111 0.00121 1.81575 A14 1.48361 -0.00002 0.00000 0.01786 0.01817 1.50178 A15 2.10668 -0.00001 0.00000 -0.00231 -0.00220 2.10448 A16 2.08759 0.00002 0.00000 0.00166 0.00184 2.08944 A17 1.74449 -0.00006 0.00000 0.00434 0.00378 1.74828 A18 1.61785 -0.00002 0.00000 0.02293 0.02278 1.64063 A19 2.00163 -0.00001 0.00000 -0.00020 -0.00041 2.00121 A20 1.95385 0.00003 0.00000 0.00294 0.00257 1.95642 A21 1.82657 -0.00007 0.00000 -0.00910 -0.00897 1.81760 A22 1.52862 -0.00003 0.00000 -0.02570 -0.02546 1.50316 A23 2.14444 0.00007 0.00000 0.00053 0.00061 2.14504 A24 1.85921 -0.00011 0.00000 -0.00207 -0.00227 1.85694 A25 2.27897 0.00005 0.00000 0.00183 0.00191 2.28088 A26 2.14487 0.00005 0.00000 -0.00048 -0.00038 2.14449 A27 1.85623 -0.00013 0.00000 0.00134 0.00109 1.85733 A28 2.28188 0.00008 0.00000 -0.00104 -0.00094 2.28094 A29 1.93116 0.00008 0.00000 0.00142 0.00138 1.93254 A30 1.66878 -0.00007 0.00000 -0.00720 -0.00709 1.66169 A31 1.91577 0.00012 0.00000 -0.00817 -0.00882 1.90695 A32 1.30973 -0.00001 0.00000 0.00905 0.00955 1.31928 A33 2.00307 0.00005 0.00000 0.02057 0.02033 2.02341 A34 1.74916 -0.00001 0.00000 -0.03045 -0.03073 1.71843 A35 2.09316 -0.00002 0.00000 -0.00167 -0.00175 2.09142 A36 1.87877 0.00007 0.00000 0.00272 0.00263 1.88140 A37 2.19951 -0.00005 0.00000 0.00002 0.00023 2.19974 A38 1.65153 -0.00005 0.00000 0.00979 0.00990 1.66143 A39 1.89319 0.00001 0.00000 0.01140 0.01079 1.90398 A40 1.32160 0.00001 0.00000 -0.00437 -0.00400 1.31760 A41 1.68701 0.00005 0.00000 0.03084 0.03054 1.71755 A42 2.04697 -0.00001 0.00000 -0.02218 -0.02235 2.02462 A43 1.88153 0.00010 0.00000 -0.00062 -0.00077 1.88076 A44 2.09287 -0.00010 0.00000 -0.00113 -0.00117 2.09170 A45 2.20056 -0.00001 0.00000 -0.00037 -0.00014 2.20042 A46 3.15310 0.00004 0.00000 -0.00055 -0.00055 3.15255 A47 3.15131 -0.00001 0.00000 0.00074 0.00074 3.15205 A48 3.15649 -0.00012 0.00000 -0.00141 -0.00141 3.15508 A49 3.12572 -0.00004 0.00000 -0.00058 -0.00058 3.12513 D1 -0.01195 0.00002 0.00000 0.01374 0.01373 0.00178 D2 2.93518 0.00001 0.00000 0.01587 0.01567 2.95085 D3 -2.96079 0.00007 0.00000 0.01622 0.01638 -2.94441 D4 -0.01365 0.00007 0.00000 0.01834 0.01832 0.00467 D5 2.73557 0.00002 0.00000 0.00769 0.00776 2.74333 D6 0.06303 -0.00010 0.00000 0.00043 0.00036 0.06339 D7 -1.90809 -0.00002 0.00000 0.00400 0.00410 -1.90399 D8 -1.46234 0.00000 0.00000 -0.00409 -0.00439 -1.46673 D9 -0.59883 -0.00003 0.00000 0.00545 0.00534 -0.59350 D10 3.01182 -0.00014 0.00000 -0.00181 -0.00207 3.00975 D11 1.04070 -0.00006 0.00000 0.00175 0.00167 1.04237 D12 1.48645 -0.00005 0.00000 -0.00633 -0.00682 1.47963 D13 0.57803 0.00004 0.00000 0.00750 0.00760 0.58563 D14 -3.02330 0.00006 0.00000 0.00535 0.00559 -3.01772 D15 -1.04626 -0.00006 0.00000 -0.00211 -0.00202 -1.04828 D16 -1.47430 0.00001 0.00000 -0.01116 -0.01071 -1.48501 D17 -2.75780 0.00003 0.00000 0.00950 0.00941 -2.74839 D18 -0.07595 0.00006 0.00000 0.00735 0.00740 -0.06855 D19 1.90109 -0.00006 0.00000 -0.00011 -0.00020 1.90089 D20 1.47305 0.00001 0.00000 -0.00916 -0.00890 1.46416 D21 -2.77984 -0.00028 0.00000 -0.05439 -0.05418 -2.83402 D22 -0.84187 -0.00021 0.00000 -0.05646 -0.05636 -0.89823 D23 1.33123 -0.00022 0.00000 -0.05164 -0.05143 1.27980 D24 -3.01399 -0.00014 0.00000 -0.05371 -0.05361 -3.06760 D25 2.87504 0.00006 0.00000 -0.04652 -0.04673 2.82830 D26 0.94619 -0.00003 0.00000 -0.05206 -0.05219 0.89400 D27 -1.23765 0.00003 0.00000 -0.04636 -0.04656 -1.28421 D28 3.11669 -0.00006 0.00000 -0.05189 -0.05202 3.06466 D29 -3.01017 0.00004 0.00000 0.01174 0.01145 -2.99872 D30 0.16429 0.00001 0.00000 0.00334 0.00311 0.16741 D31 1.89228 0.00009 0.00000 -0.03653 -0.03710 1.85518 D32 1.60193 -0.00006 0.00000 -0.05635 -0.05633 1.54559 D33 -2.75657 -0.00001 0.00000 -0.02778 -0.02783 -2.78440 D34 -0.07681 -0.00003 0.00000 -0.02560 -0.02550 -0.10231 D35 -1.21296 0.00005 0.00000 -0.04578 -0.04628 -1.25924 D36 -1.50332 -0.00010 0.00000 -0.06559 -0.06552 -1.56883 D37 0.42138 -0.00005 0.00000 -0.03702 -0.03702 0.38436 D38 3.10114 -0.00007 0.00000 -0.03485 -0.03469 3.06645 D39 2.97757 0.00006 0.00000 0.02719 0.02747 3.00504 D40 -0.18345 0.00002 0.00000 0.01825 0.01845 -0.16500 D41 -1.80862 -0.00005 0.00000 -0.05044 -0.04992 -1.85854 D42 -1.48448 -0.00008 0.00000 -0.06670 -0.06661 -1.55109 D43 0.13028 -0.00005 0.00000 -0.03468 -0.03476 0.09551 D44 2.81719 -0.00008 0.00000 -0.03887 -0.03881 2.77839 D45 1.31144 -0.00010 0.00000 -0.06033 -0.05990 1.25154 D46 1.63559 -0.00012 0.00000 -0.07659 -0.07659 1.55900 D47 -3.03285 -0.00009 0.00000 -0.04457 -0.04474 -3.07759 D48 -0.34593 -0.00012 0.00000 -0.04877 -0.04878 -0.39471 D49 -0.05976 0.00003 0.00000 0.06204 0.06209 0.00233 D50 -0.48283 0.00008 0.00000 0.05148 0.05180 -0.43102 D51 -1.82842 0.00004 0.00000 0.04677 0.04693 -1.78149 D52 1.80362 0.00010 0.00000 0.05155 0.05165 1.85527 D53 0.38517 0.00004 0.00000 0.05053 0.05020 0.43537 D54 -0.03790 0.00008 0.00000 0.03997 0.03992 0.00201 D55 -1.38350 0.00005 0.00000 0.03526 0.03504 -1.34846 D56 2.24855 0.00011 0.00000 0.04004 0.03976 2.28831 D57 1.73633 0.00003 0.00000 0.05170 0.05159 1.78792 D58 1.31326 0.00007 0.00000 0.04114 0.04130 1.35456 D59 -0.03234 0.00004 0.00000 0.03643 0.03643 0.00409 D60 -2.68348 0.00010 0.00000 0.04121 0.04115 -2.64233 D61 -1.90303 0.00002 0.00000 0.05355 0.05350 -1.84953 D62 -2.32610 0.00007 0.00000 0.04298 0.04321 -2.28289 D63 2.61149 0.00003 0.00000 0.03827 0.03834 2.64983 D64 -0.03965 0.00009 0.00000 0.04305 0.04306 0.00341 Item Value Threshold Converged? Maximum Force 0.000733 0.000450 NO RMS Force 0.000140 0.000300 YES Maximum Displacement 0.213021 0.001800 NO RMS Displacement 0.043902 0.001200 NO Predicted change in Energy=-9.669328D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.700881 -1.144413 0.472590 2 1 0 1.214690 -1.701294 1.231104 3 6 0 -0.682844 -1.133309 0.473735 4 1 0 -1.202820 -1.681023 1.234741 5 6 0 1.426331 -0.285605 -0.326892 6 1 0 1.058830 0.001864 -1.292768 7 6 0 -1.399142 -0.268096 -0.327256 8 1 0 -1.028298 0.015129 -1.291610 9 6 0 -2.814872 -0.182754 -0.185932 10 7 0 -3.945190 -0.122376 -0.055027 11 6 0 2.842545 -0.214447 -0.182633 12 7 0 3.972743 -0.164026 -0.046374 13 6 0 1.178377 2.442484 -0.745821 14 6 0 -1.113231 2.455463 -0.752536 15 8 0 0.036731 2.772659 -1.471499 16 8 0 -2.202397 2.768275 -1.107935 17 8 0 2.272755 2.747908 -1.090852 18 6 0 0.713855 1.653330 0.435407 19 1 0 1.339077 1.566805 1.294325 20 6 0 -0.665033 1.663931 0.433496 21 1 0 -1.293493 1.590130 1.289222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072129 0.000000 3 C 1.383770 2.120578 0.000000 4 H 2.119647 2.417598 1.072145 0.000000 5 C 1.379493 2.115732 2.410026 3.361298 0.000000 6 H 2.135080 3.048765 2.728109 3.786221 1.072665 7 C 2.412008 3.363728 1.379589 2.115359 2.825527 8 H 2.728920 3.786977 2.134173 3.047924 2.654492 9 C 3.703911 4.533357 2.425750 2.619510 4.244791 10 N 4.786326 5.547205 3.456078 3.407855 5.380873 11 C 2.425052 2.619023 3.701823 4.530428 1.425320 12 N 3.454788 3.406170 4.783775 5.543373 2.564699 13 C 3.818161 4.591345 4.211621 5.157134 2.771182 14 C 4.213198 5.160685 3.816839 4.589968 3.760851 15 O 4.423125 5.357977 4.422478 5.356819 3.548816 16 O 5.122129 6.092999 4.475833 5.126747 4.806649 17 O 4.479431 5.128975 5.123217 6.091259 3.240720 18 C 2.798021 3.483888 3.117306 3.928166 2.201861 19 H 2.904005 3.271076 3.471620 4.124703 2.463205 20 C 3.123147 3.936278 2.797587 3.481368 2.958494 21 H 3.481686 4.138579 2.907754 3.272862 3.677995 6 7 8 9 10 6 H 0.000000 7 C 2.654565 0.000000 8 H 2.087171 1.071317 0.000000 9 C 4.032956 1.425324 2.110338 0.000000 10 N 5.156322 2.564704 3.171167 1.139473 0.000000 11 C 2.112068 4.244491 4.033109 5.657507 6.789559 12 N 3.173626 5.380229 5.156852 6.789075 7.918047 13 C 2.504010 3.763779 3.325560 4.811588 5.771190 14 C 3.321121 2.771349 2.500608 3.190111 3.892527 15 O 2.958705 3.552071 2.961523 4.303346 5.122823 16 O 4.280513 3.236391 2.998676 3.151791 3.535789 17 O 3.009176 4.812711 4.290145 5.940674 6.926349 18 C 2.415148 2.956060 2.949812 4.026063 5.010026 19 H 3.036548 3.673449 3.833957 4.744197 5.709427 20 C 2.951975 2.202359 2.413815 2.900990 3.766826 21 H 3.837015 2.465190 3.035070 2.762931 3.430915 11 12 13 14 15 11 C 0.000000 12 N 1.139497 0.000000 13 C 3.185266 3.884791 0.000000 14 C 4.806389 5.764331 2.291654 0.000000 15 O 4.296112 5.113442 1.392473 1.392814 0.000000 16 O 5.933318 6.917922 3.415684 1.187621 2.268455 17 O 3.150408 3.529908 1.187432 3.415389 2.268328 18 C 2.898602 3.762346 1.494605 2.322255 2.312507 19 H 2.759471 3.424827 2.225945 3.315594 3.286331 20 C 4.026292 5.008060 2.322734 1.494682 2.313170 21 H 4.746543 5.709126 3.313313 2.224876 3.284730 16 17 18 19 20 16 O 0.000000 17 O 4.475231 0.000000 18 C 3.482748 2.440848 0.000000 19 H 4.444820 2.820608 1.065893 0.000000 20 C 2.441121 3.482706 1.378930 2.183327 0.000000 21 H 2.821435 4.441095 2.182301 2.632678 1.064272 21 21 H 0.000000 Stoichiometry C10H6N2O3 Framework group C1[X(C10H6N2O3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.688497 -2.187424 0.070128 2 1 0 1.205403 -2.958605 0.606366 3 6 0 -0.695260 -2.183216 0.074291 4 1 0 -1.212166 -2.950960 0.615469 5 6 0 1.409538 -1.112120 -0.406128 6 1 0 1.039850 -0.527591 -1.226047 7 6 0 -1.415982 -1.107529 -0.401864 8 1 0 -1.047313 -0.524352 -1.221442 9 6 0 -2.831910 -1.078872 -0.241007 10 7 0 -3.962335 -1.069208 -0.098016 11 6 0 2.825591 -1.085717 -0.246020 12 7 0 3.955707 -1.077542 -0.100334 13 6 0 1.149780 1.602739 0.085315 14 6 0 -1.141867 1.607396 0.082305 15 8 0 0.006023 2.146183 -0.493881 16 8 0 -2.232692 2.014164 -0.152391 17 8 0 2.242521 2.008487 -0.141138 18 6 0 0.689767 0.470202 0.945309 19 1 0 1.316226 0.111584 1.729573 20 6 0 -0.689155 0.474950 0.946419 21 1 0 -1.316422 0.124041 1.731323 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9454198 0.5354337 0.3622971 Standard basis: 3-21G (6D, 7F) There are 147 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 147 basis functions, 243 primitive gaussians, 147 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 916.1759954690 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 147 RedAO= T NBF= 147 NBsUse= 147 1.00D-06 NBFU= 147 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=60876700. SCF Done: E(RHF) = -711.541220042 A.U. after 15 cycles Convg = 0.5275D-08 -V/T = 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000541996 0.000592153 -0.000183693 2 1 -0.000102625 0.000103728 0.000086709 3 6 -0.000026504 -0.000287874 -0.000204908 4 1 -0.000011103 -0.000050446 -0.000042277 5 6 -0.001677602 -0.000174048 -0.000649219 6 1 0.000221563 0.000019189 0.000651337 7 6 0.001760251 -0.000353122 0.000529196 8 1 0.000142100 0.000120827 -0.000281414 9 6 -0.001529959 -0.000063980 0.000033975 10 7 -0.000095284 0.000043168 0.000103855 11 6 0.001640357 -0.000041066 0.000049360 12 7 0.000053830 -0.000039352 -0.000032363 13 6 0.000703775 0.000279803 -0.000043796 14 6 -0.000931631 0.000149643 -0.000603570 15 8 -0.000184114 0.000101597 -0.000282435 16 8 0.001217446 -0.000202432 0.000504983 17 8 -0.000902822 -0.000312841 0.000207668 18 6 0.001283167 0.000144774 0.000744418 19 1 -0.000404983 0.000111245 -0.000467602 20 6 -0.000226003 0.000119759 -0.000661832 21 1 -0.000387859 -0.000260724 0.000541608 ------------------------------------------------------------------- Cartesian Forces: Max 0.001760251 RMS 0.000585301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001681118 RMS 0.000284641 Search for a saddle point. Step number 30 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 16 17 18 19 20 22 23 24 25 26 27 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05330 0.00141 0.00480 0.00972 0.01125 Eigenvalues --- 0.01316 0.01475 0.01670 0.01759 0.02055 Eigenvalues --- 0.02167 0.02433 0.02789 0.03132 0.03627 Eigenvalues --- 0.03737 0.04415 0.04917 0.04939 0.07145 Eigenvalues --- 0.07194 0.08010 0.09107 0.09144 0.10007 Eigenvalues --- 0.10350 0.11052 0.11430 0.11631 0.14653 Eigenvalues --- 0.15097 0.15569 0.15637 0.16066 0.18317 Eigenvalues --- 0.19593 0.21358 0.22913 0.26181 0.27484 Eigenvalues --- 0.28496 0.29988 0.30174 0.32179 0.34601 Eigenvalues --- 0.35283 0.37459 0.40181 0.40402 0.41116 Eigenvalues --- 0.47614 0.49816 0.51252 0.64425 0.68504 Eigenvalues --- 1.44135 1.44237 Eigenvectors required to have negative eigenvalues: R8 R13 R9 R14 D17 1 -0.45196 -0.44968 -0.25339 -0.25072 0.18843 D5 A20 D13 R10 A12 1 -0.18569 0.17077 0.16725 -0.16439 0.16065 RFO step: Lambda0=1.254282493D-07 Lambda=-4.08559641D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00255345 RMS(Int)= 0.00000491 Iteration 2 RMS(Cart)= 0.00000620 RMS(Int)= 0.00000127 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02603 -0.00004 0.00000 -0.00007 -0.00007 2.02596 R2 2.61495 -0.00031 0.00000 -0.00094 -0.00094 2.61401 R3 2.60686 0.00002 0.00000 -0.00035 -0.00035 2.60651 R4 2.02606 0.00000 0.00000 -0.00011 -0.00011 2.02595 R5 2.60705 -0.00044 0.00000 -0.00082 -0.00082 2.60623 R6 2.02704 -0.00058 0.00000 -0.00195 -0.00195 2.02510 R7 2.69346 0.00168 0.00000 0.00671 0.00671 2.70018 R8 4.16091 0.00001 0.00000 0.00057 0.00057 4.16148 R9 4.65478 0.00003 0.00000 0.00278 0.00278 4.65756 R10 4.56397 -0.00009 0.00000 -0.00129 -0.00129 4.56268 R11 2.02450 0.00035 0.00000 0.00072 0.00072 2.02522 R12 2.69347 0.00163 0.00000 0.00540 0.00540 2.69887 R13 4.16186 0.00006 0.00000 -0.00365 -0.00365 4.15820 R14 4.65853 0.00007 0.00000 -0.00431 -0.00431 4.65422 R15 4.56145 -0.00004 0.00000 -0.00214 -0.00214 4.55931 R16 2.15329 0.00011 0.00000 0.00006 0.00006 2.15336 R17 2.15334 0.00005 0.00000 0.00004 0.00004 2.15338 R18 2.63139 0.00020 0.00000 0.00093 0.00093 2.63232 R19 2.24392 -0.00097 0.00000 -0.00134 -0.00134 2.24258 R20 2.82439 -0.00003 0.00000 -0.00015 -0.00015 2.82425 R21 2.63204 -0.00004 0.00000 -0.00008 -0.00008 2.63195 R22 2.24428 -0.00132 0.00000 -0.00175 -0.00175 2.24253 R23 2.82454 0.00007 0.00000 0.00020 0.00020 2.82474 R24 2.01425 -0.00060 0.00000 -0.00166 -0.00166 2.01258 R25 2.60580 0.00049 0.00000 0.00192 0.00192 2.60772 R26 2.01118 0.00063 0.00000 0.00178 0.00178 2.01297 A1 2.07466 -0.00027 0.00000 -0.00114 -0.00114 2.07351 A2 2.07300 -0.00013 0.00000 -0.00028 -0.00028 2.07272 A3 2.11923 0.00043 0.00000 0.00150 0.00150 2.12072 A4 2.07312 0.00012 0.00000 0.00071 0.00071 2.07383 A5 2.12204 -0.00021 0.00000 -0.00186 -0.00186 2.12018 A6 2.07223 0.00009 0.00000 0.00097 0.00097 2.07320 A7 2.10426 0.00005 0.00000 0.00155 0.00155 2.10582 A8 2.08857 0.00010 0.00000 -0.00063 -0.00063 2.08794 A9 1.74915 -0.00012 0.00000 -0.00069 -0.00069 1.74846 A10 1.63896 0.00002 0.00000 -0.00025 -0.00025 1.63871 A11 2.00223 -0.00017 0.00000 -0.00168 -0.00168 2.00055 A12 1.95948 -0.00010 0.00000 -0.00147 -0.00147 1.95802 A13 1.81575 0.00010 0.00000 0.00307 0.00307 1.81882 A14 1.50178 0.00017 0.00000 0.00333 0.00333 1.50511 A15 2.10448 0.00000 0.00000 0.00046 0.00046 2.10493 A16 2.08944 -0.00008 0.00000 -0.00098 -0.00098 2.08846 A17 1.74828 0.00009 0.00000 0.00075 0.00076 1.74903 A18 1.64063 0.00003 0.00000 -0.00013 -0.00013 1.64049 A19 2.00121 0.00005 0.00000 -0.00041 -0.00041 2.00081 A20 1.95642 0.00002 0.00000 0.00139 0.00140 1.95782 A21 1.81760 0.00008 0.00000 0.00097 0.00097 1.81858 A22 1.50316 -0.00002 0.00000 0.00062 0.00062 1.50378 A23 2.14504 -0.00010 0.00000 -0.00041 -0.00041 2.14463 A24 1.85694 0.00013 0.00000 0.00038 0.00037 1.85732 A25 2.28088 -0.00003 0.00000 0.00002 0.00002 2.28090 A26 2.14449 -0.00006 0.00000 0.00025 0.00026 2.14474 A27 1.85733 0.00016 0.00000 0.00011 0.00010 1.85743 A28 2.28094 -0.00010 0.00000 -0.00030 -0.00030 2.28065 A29 1.93254 -0.00010 0.00000 -0.00073 -0.00074 1.93180 A30 1.66169 0.00005 0.00000 -0.00094 -0.00094 1.66075 A31 1.90695 -0.00024 0.00000 -0.00211 -0.00211 1.90484 A32 1.31928 0.00004 0.00000 -0.00155 -0.00155 1.31773 A33 2.02341 -0.00001 0.00000 0.00104 0.00104 2.02445 A34 1.71843 -0.00007 0.00000 -0.00118 -0.00118 1.71725 A35 2.09142 0.00004 0.00000 0.00098 0.00098 2.09239 A36 1.88140 -0.00009 0.00000 -0.00061 -0.00061 1.88079 A37 2.19974 0.00005 0.00000 0.00027 0.00027 2.20001 A38 1.66143 0.00010 0.00000 0.00059 0.00059 1.66202 A39 1.90398 0.00009 0.00000 0.00128 0.00128 1.90526 A40 1.31760 0.00001 0.00000 0.00040 0.00040 1.31801 A41 1.71755 0.00004 0.00000 0.00088 0.00088 1.71843 A42 2.02462 -0.00005 0.00000 -0.00048 -0.00048 2.02414 A43 1.88076 -0.00011 0.00000 -0.00025 -0.00025 1.88051 A44 2.09170 0.00013 0.00000 0.00038 0.00038 2.09208 A45 2.20042 -0.00002 0.00000 -0.00045 -0.00045 2.19997 A46 3.15255 -0.00002 0.00000 0.00012 0.00012 3.15267 A47 3.15205 0.00006 0.00000 0.00042 0.00042 3.15247 A48 3.15508 0.00021 0.00000 0.00154 0.00154 3.15662 A49 3.12513 0.00010 0.00000 0.00132 0.00132 3.12645 D1 0.00178 0.00000 0.00000 -0.00026 -0.00026 0.00152 D2 2.95085 0.00000 0.00000 -0.00120 -0.00120 2.94965 D3 -2.94441 -0.00012 0.00000 -0.00064 -0.00064 -2.94504 D4 0.00467 -0.00012 0.00000 -0.00158 -0.00158 0.00309 D5 2.74333 0.00004 0.00000 0.00200 0.00200 2.74533 D6 0.06339 0.00016 0.00000 0.00431 0.00431 0.06770 D7 -1.90399 0.00007 0.00000 0.00128 0.00129 -1.90271 D8 -1.46673 -0.00005 0.00000 0.00064 0.00064 -1.46609 D9 -0.59350 0.00014 0.00000 0.00228 0.00229 -0.59121 D10 3.00975 0.00026 0.00000 0.00460 0.00460 3.01435 D11 1.04237 0.00017 0.00000 0.00157 0.00157 1.04394 D12 1.47963 0.00005 0.00000 0.00093 0.00093 1.48056 D13 0.58563 -0.00001 0.00000 0.00144 0.00144 0.58706 D14 -3.01772 -0.00004 0.00000 -0.00095 -0.00095 -3.01867 D15 -1.04828 0.00008 0.00000 0.00034 0.00034 -1.04794 D16 -1.48501 -0.00005 0.00000 -0.00037 -0.00037 -1.48538 D17 -2.74839 -0.00001 0.00000 0.00047 0.00047 -2.74792 D18 -0.06855 -0.00004 0.00000 -0.00193 -0.00192 -0.07047 D19 1.90089 0.00008 0.00000 -0.00063 -0.00063 1.90026 D20 1.46416 -0.00005 0.00000 -0.00134 -0.00134 1.46282 D21 -2.83402 0.00027 0.00000 0.00156 0.00156 -2.83247 D22 -0.89823 0.00015 0.00000 0.00002 0.00003 -0.89821 D23 1.27980 0.00018 0.00000 0.00135 0.00135 1.28115 D24 -3.06760 0.00005 0.00000 -0.00018 -0.00018 -3.06778 D25 2.82830 -0.00007 0.00000 0.00110 0.00110 2.82940 D26 0.89400 -0.00001 0.00000 0.00084 0.00084 0.89483 D27 -1.28421 -0.00009 0.00000 0.00072 0.00072 -1.28349 D28 3.06466 -0.00003 0.00000 0.00046 0.00047 3.06513 D29 -2.99872 -0.00007 0.00000 0.00443 0.00443 -2.99429 D30 0.16741 -0.00002 0.00000 0.00498 0.00498 0.17239 D31 1.85518 -0.00021 0.00000 -0.00374 -0.00374 1.85144 D32 1.54559 0.00000 0.00000 -0.00257 -0.00257 1.54303 D33 -2.78440 0.00001 0.00000 -0.00221 -0.00221 -2.78661 D34 -0.10231 0.00004 0.00000 -0.00097 -0.00097 -0.10328 D35 -1.25924 -0.00015 0.00000 -0.00312 -0.00312 -1.26236 D36 -1.56883 0.00006 0.00000 -0.00195 -0.00195 -1.57078 D37 0.38436 0.00007 0.00000 -0.00159 -0.00159 0.38277 D38 3.06645 0.00011 0.00000 -0.00035 -0.00035 3.06610 D39 3.00504 -0.00007 0.00000 -0.00884 -0.00884 2.99620 D40 -0.16500 -0.00001 0.00000 -0.00677 -0.00676 -0.17177 D41 -1.85854 -0.00006 0.00000 0.00451 0.00451 -1.85403 D42 -1.55109 -0.00003 0.00000 0.00493 0.00493 -1.54616 D43 0.09551 0.00005 0.00000 0.00605 0.00605 0.10157 D44 2.77839 0.00003 0.00000 0.00529 0.00529 2.78368 D45 1.25154 0.00000 0.00000 0.00682 0.00682 1.25836 D46 1.55900 0.00004 0.00000 0.00723 0.00723 1.56623 D47 -3.07759 0.00011 0.00000 0.00836 0.00836 -3.06923 D48 -0.39471 0.00010 0.00000 0.00760 0.00760 -0.38711 D49 0.00233 0.00013 0.00000 0.00020 0.00020 0.00253 D50 -0.43102 0.00004 0.00000 -0.00021 -0.00021 -0.43123 D51 -1.78149 0.00003 0.00000 -0.00087 -0.00087 -1.78237 D52 1.85527 -0.00001 0.00000 -0.00034 -0.00034 1.85494 D53 0.43537 0.00003 0.00000 0.00005 0.00005 0.43542 D54 0.00201 -0.00005 0.00000 -0.00036 -0.00036 0.00166 D55 -1.34846 -0.00007 0.00000 -0.00102 -0.00102 -1.34948 D56 2.28831 -0.00010 0.00000 -0.00048 -0.00048 2.28783 D57 1.78792 0.00005 0.00000 -0.00198 -0.00198 1.78594 D58 1.35456 -0.00004 0.00000 -0.00239 -0.00239 1.35218 D59 0.00409 -0.00005 0.00000 -0.00305 -0.00305 0.00104 D60 -2.64233 -0.00008 0.00000 -0.00251 -0.00251 -2.64484 D61 -1.84953 0.00008 0.00000 -0.00042 -0.00042 -1.84995 D62 -2.28289 -0.00001 0.00000 -0.00083 -0.00083 -2.28372 D63 2.64983 -0.00002 0.00000 -0.00150 -0.00150 2.64833 D64 0.00341 -0.00005 0.00000 -0.00096 -0.00096 0.00245 Item Value Threshold Converged? Maximum Force 0.001681 0.000450 NO RMS Force 0.000285 0.000300 YES Maximum Displacement 0.013622 0.001800 NO RMS Displacement 0.002553 0.001200 NO Predicted change in Energy=-2.038337D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.700199 -1.142299 0.473159 2 1 0 1.213497 -1.698318 1.232603 3 6 0 -0.683043 -1.132980 0.474048 4 1 0 -1.203094 -1.680780 1.234856 5 6 0 1.426345 -0.284331 -0.326273 6 1 0 1.060658 0.004338 -1.291335 7 6 0 -1.397882 -0.267580 -0.327304 8 1 0 -1.026506 0.015451 -1.291934 9 6 0 -2.816734 -0.183845 -0.187519 10 7 0 -3.947119 -0.124578 -0.056393 11 6 0 2.846464 -0.217326 -0.183275 12 7 0 3.977179 -0.171234 -0.049604 13 6 0 1.177512 2.442636 -0.746012 14 6 0 -1.113881 2.455297 -0.752534 15 8 0 0.035525 2.768334 -1.474118 16 8 0 -2.201893 2.772709 -1.104285 17 8 0 2.270731 2.749734 -1.090798 18 6 0 0.714112 1.654857 0.436475 19 1 0 1.338369 1.569816 1.295151 20 6 0 -0.665805 1.663099 0.433232 21 1 0 -1.295138 1.587632 1.289345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072094 0.000000 3 C 1.383275 2.119405 0.000000 4 H 2.119592 2.416656 1.072085 0.000000 5 C 1.379308 2.115363 2.410444 3.361717 0.000000 6 H 2.134982 3.048387 2.729572 3.787590 1.071634 7 C 2.409941 3.361490 1.379157 2.115518 2.824276 8 H 2.727169 3.785222 2.134374 3.048451 2.653082 9 C 3.704586 4.533557 2.427173 2.620649 4.246536 10 N 4.786831 5.547082 3.457229 3.408630 5.382608 11 C 2.427536 2.620044 3.705121 4.533400 1.428873 12 N 3.457578 3.407929 4.787153 5.546512 2.568286 13 C 3.816539 4.589523 4.211323 5.156907 2.770280 14 C 4.211402 5.158486 3.816524 4.589642 3.760320 15 O 4.418907 5.353965 4.419496 5.354189 3.545517 16 O 5.122281 6.092291 4.477996 5.128620 4.807796 17 O 4.478890 5.128461 5.123377 6.091435 3.240839 18 C 2.797432 3.482383 3.118572 3.929321 2.202161 19 H 2.904910 3.271117 3.473532 4.126626 2.464674 20 C 3.120549 3.933179 2.796430 3.480346 2.957435 21 H 3.478514 4.134482 2.905357 3.270162 3.677083 6 7 8 9 10 6 H 0.000000 7 C 2.654753 0.000000 8 H 2.087194 1.071699 0.000000 9 C 4.035839 1.428179 2.112906 0.000000 10 N 5.159412 2.567577 3.174295 1.139507 0.000000 11 C 2.113299 4.247086 4.035246 5.663299 6.795401 12 N 3.174715 5.383091 5.158982 6.795325 7.924438 13 C 2.501265 3.762080 3.323696 4.812933 5.773041 14 C 3.320561 2.770476 2.500287 3.191241 3.894561 15 O 2.953639 3.547762 2.956259 4.301870 5.122533 16 O 4.282885 3.239366 3.003201 3.155899 3.540927 17 O 3.006941 4.811012 4.288185 5.941726 6.927721 18 C 2.414464 2.956289 2.950390 4.029525 5.013619 19 H 3.036075 3.673616 3.834279 4.747475 5.712619 20 C 2.950643 2.200425 2.412684 2.902245 3.768625 21 H 3.836210 2.462910 3.034291 2.763062 3.431570 11 12 13 14 15 11 C 0.000000 12 N 1.139521 0.000000 13 C 3.190216 3.892999 0.000000 14 C 4.811580 5.771626 2.291437 0.000000 15 O 4.299049 5.119271 1.392965 1.392770 0.000000 16 O 5.939232 6.925322 3.414335 1.186697 2.267782 17 O 3.155712 3.539507 1.186724 3.414193 2.267912 18 C 2.904494 3.770741 1.494528 2.322930 2.313153 19 H 2.766582 3.435541 2.225767 3.315210 3.286746 20 C 4.031391 5.015497 2.322954 1.494787 2.313308 21 H 4.751774 5.716968 3.314772 2.225976 3.286556 16 17 18 19 20 16 O 0.000000 17 O 4.472703 0.000000 18 C 3.482329 2.440160 0.000000 19 H 4.442713 2.820330 1.065013 0.000000 20 C 2.440237 3.482340 1.379946 2.183649 0.000000 21 H 2.820652 4.441958 2.183802 2.633574 1.065216 21 21 H 0.000000 Stoichiometry C10H6N2O3 Framework group C1[X(C10H6N2O3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.690285 -2.184522 0.072664 2 1 0 1.207362 -2.954418 0.610511 3 6 0 -0.692986 -2.183489 0.075512 4 1 0 -1.209284 -2.951651 0.616557 5 6 0 1.410971 -1.109369 -0.403935 6 1 0 1.042718 -0.524666 -1.223026 7 6 0 -1.413304 -1.108488 -0.401551 8 1 0 -1.044475 -0.525264 -1.221523 9 6 0 -2.832436 -1.082421 -0.243187 10 7 0 -3.962982 -1.075117 -0.100751 11 6 0 2.830862 -1.084796 -0.245872 12 7 0 3.961455 -1.078534 -0.103643 13 6 0 1.147077 1.604561 0.085344 14 6 0 -1.144356 1.606245 0.081599 15 8 0 0.002588 2.143055 -0.498197 16 8 0 -2.234427 2.014861 -0.148679 17 8 0 2.238267 2.012971 -0.140088 18 6 0 0.689162 0.472694 0.947205 19 1 0 1.314777 0.116539 1.732070 20 6 0 -0.690782 0.474070 0.945797 21 1 0 -1.318792 0.121014 1.730425 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9448555 0.5348838 0.3620086 Standard basis: 3-21G (6D, 7F) There are 147 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 147 basis functions, 243 primitive gaussians, 147 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 915.9668023962 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 147 RedAO= T NBF= 147 NBsUse= 147 1.00D-06 NBFU= 147 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=60876700. SCF Done: E(RHF) = -711.541234595 A.U. after 12 cycles Convg = 0.5364D-08 -V/T = 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000062711 0.000072098 0.000197269 2 1 0.000016961 0.000028733 0.000021802 3 6 0.000149185 -0.000140850 -0.000125565 4 1 -0.000018174 -0.000071879 -0.000059304 5 6 0.000959834 0.000041756 0.000200502 6 1 -0.000070462 0.000100506 -0.000030605 7 6 -0.000525825 0.000157331 0.000074305 8 1 -0.000026074 -0.000012854 -0.000035668 9 6 0.000413232 -0.000017153 -0.000016519 10 7 0.000024022 0.000011391 -0.000001968 11 6 -0.000886077 -0.000079206 -0.000118822 12 7 -0.000057809 0.000007770 -0.000001078 13 6 -0.000383953 0.000021483 0.000137048 14 6 0.000416785 -0.000172859 0.000131944 15 8 0.000040047 0.000067953 0.000031657 16 8 -0.000453090 0.000099424 -0.000144290 17 8 0.000387120 0.000011820 -0.000160766 18 6 0.000040610 -0.000157502 -0.000140962 19 1 0.000020395 0.000055153 0.000070717 20 6 -0.000067389 -0.000058389 0.000005463 21 1 0.000083374 0.000035273 -0.000035160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000959834 RMS 0.000227635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000953460 RMS 0.000107337 Search for a saddle point. Step number 31 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 16 17 18 19 20 22 23 24 25 26 27 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05372 -0.00571 0.00168 0.00929 0.01240 Eigenvalues --- 0.01411 0.01524 0.01692 0.01774 0.02056 Eigenvalues --- 0.02233 0.02392 0.02805 0.03123 0.03627 Eigenvalues --- 0.03742 0.04426 0.04919 0.04943 0.07159 Eigenvalues --- 0.07217 0.08025 0.09113 0.09164 0.09999 Eigenvalues --- 0.10494 0.11055 0.11447 0.11630 0.14659 Eigenvalues --- 0.15186 0.15590 0.15666 0.16066 0.18345 Eigenvalues --- 0.19598 0.21362 0.22998 0.26341 0.28196 Eigenvalues --- 0.29424 0.30087 0.30393 0.32245 0.34958 Eigenvalues --- 0.35298 0.37986 0.40182 0.40415 0.41119 Eigenvalues --- 0.47619 0.49861 0.51354 0.64430 0.69213 Eigenvalues --- 1.44140 1.44239 Eigenvectors required to have negative eigenvalues: R13 R8 R14 R9 D17 1 -0.45972 -0.44153 -0.26329 -0.23953 0.18751 D5 A20 D13 R10 A12 1 -0.18048 0.17542 0.16860 -0.15853 0.15784 RFO step: Lambda0=1.040507635D-07 Lambda=-5.71492693D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05069579 RMS(Int)= 0.00560776 Iteration 2 RMS(Cart)= 0.00515439 RMS(Int)= 0.00092077 Iteration 3 RMS(Cart)= 0.00006435 RMS(Int)= 0.00091860 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00091860 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02596 0.00001 0.00000 0.00036 0.00036 2.02633 R2 2.61401 -0.00006 0.00000 -0.00015 -0.00008 2.61393 R3 2.60651 0.00002 0.00000 -0.00331 -0.00329 2.60322 R4 2.02595 0.00000 0.00000 -0.00008 -0.00008 2.02586 R5 2.60623 0.00010 0.00000 0.00787 0.00793 2.61416 R6 2.02510 0.00009 0.00000 0.00110 0.00131 2.02640 R7 2.70018 -0.00095 0.00000 -0.07909 -0.07909 2.62108 R8 4.16148 -0.00004 0.00000 0.08941 0.08966 4.25114 R9 4.65756 -0.00001 0.00000 0.13501 0.13528 4.79284 R10 4.56268 -0.00006 0.00000 0.01583 0.01532 4.57800 R11 2.02522 0.00001 0.00000 0.00763 0.00780 2.03302 R12 2.69887 -0.00044 0.00000 -0.03622 -0.03622 2.66265 R13 4.15820 -0.00001 0.00000 -0.06859 -0.06863 4.08957 R14 4.65422 0.00000 0.00000 -0.09592 -0.09618 4.55805 R15 4.55931 -0.00001 0.00000 -0.04304 -0.04286 4.51646 R16 2.15336 -0.00002 0.00000 -0.00040 -0.00040 2.15295 R17 2.15338 -0.00006 0.00000 -0.00093 -0.00093 2.15245 R18 2.63232 0.00000 0.00000 0.01041 0.01096 2.64328 R19 2.24258 0.00041 0.00000 0.01521 0.01521 2.25779 R20 2.82425 0.00003 0.00000 -0.00062 0.00028 2.82453 R21 2.63195 0.00004 0.00000 0.00657 0.00602 2.63798 R22 2.24253 0.00048 0.00000 0.01600 0.01600 2.25853 R23 2.82474 -0.00001 0.00000 -0.00925 -0.01014 2.81460 R24 2.01258 0.00006 0.00000 -0.00246 -0.00271 2.00987 R25 2.60772 0.00001 0.00000 0.00695 0.00687 2.61459 R26 2.01297 -0.00006 0.00000 0.00111 0.00116 2.01413 A1 2.07351 0.00004 0.00000 0.00272 0.00303 2.07654 A2 2.07272 0.00000 0.00000 0.00202 0.00234 2.07506 A3 2.12072 -0.00004 0.00000 -0.00026 -0.00119 2.11954 A4 2.07383 -0.00001 0.00000 0.00293 0.00313 2.07696 A5 2.12018 0.00002 0.00000 -0.00949 -0.01043 2.10975 A6 2.07320 -0.00002 0.00000 0.00041 0.00053 2.07374 A7 2.10582 0.00000 0.00000 -0.01401 -0.01495 2.09086 A8 2.08794 -0.00001 0.00000 0.02315 0.02348 2.11141 A9 1.74846 0.00004 0.00000 -0.02509 -0.02527 1.72319 A10 1.63871 0.00003 0.00000 -0.02113 -0.02143 1.61728 A11 2.00055 0.00001 0.00000 0.00508 0.00488 2.00543 A12 1.95802 -0.00002 0.00000 -0.04445 -0.04495 1.91306 A13 1.81882 0.00000 0.00000 0.02498 0.02504 1.84385 A14 1.50511 -0.00001 0.00000 0.04335 0.04316 1.54827 A15 2.10493 0.00000 0.00000 -0.01171 -0.01183 2.09311 A16 2.08846 0.00001 0.00000 -0.00106 -0.00094 2.08752 A17 1.74903 0.00001 0.00000 0.01484 0.01478 1.76381 A18 1.64049 0.00001 0.00000 0.00267 0.00244 1.64294 A19 2.00081 0.00000 0.00000 0.00091 0.00059 2.00140 A20 1.95782 -0.00001 0.00000 0.02213 0.02222 1.98004 A21 1.81858 -0.00001 0.00000 0.00231 0.00222 1.82080 A22 1.50378 0.00000 0.00000 0.00262 0.00266 1.50644 A23 2.14463 0.00002 0.00000 -0.00079 0.00035 2.14499 A24 1.85732 -0.00001 0.00000 -0.00414 -0.00670 1.85061 A25 2.28090 -0.00001 0.00000 0.00434 0.00551 2.28642 A26 2.14474 0.00002 0.00000 0.00913 0.01106 2.15580 A27 1.85743 -0.00001 0.00000 -0.00847 -0.01433 1.84310 A28 2.28065 -0.00002 0.00000 0.00107 0.00297 2.28361 A29 1.93180 0.00001 0.00000 -0.01485 -0.02031 1.91149 A30 1.66075 0.00002 0.00000 -0.02760 -0.02747 1.63329 A31 1.90484 -0.00001 0.00000 -0.03699 -0.03725 1.86758 A32 1.31773 0.00000 0.00000 -0.02268 -0.02280 1.29493 A33 2.02445 0.00003 0.00000 0.03292 0.03257 2.05702 A34 1.71725 -0.00002 0.00000 -0.04571 -0.04557 1.67168 A35 2.09239 0.00001 0.00000 0.01953 0.02061 2.11300 A36 1.88079 0.00000 0.00000 -0.00584 -0.00823 1.87255 A37 2.20001 -0.00001 0.00000 0.00170 0.00228 2.20229 A38 1.66202 -0.00002 0.00000 0.01301 0.01376 1.67578 A39 1.90526 0.00000 0.00000 0.02849 0.02865 1.93391 A40 1.31801 -0.00002 0.00000 0.01780 0.01825 1.33625 A41 1.71843 0.00001 0.00000 0.01459 0.01440 1.73283 A42 2.02414 0.00002 0.00000 -0.00824 -0.00853 2.01561 A43 1.88051 0.00001 0.00000 0.00136 -0.00150 1.87900 A44 2.09208 0.00001 0.00000 -0.00417 -0.00285 2.08923 A45 2.19997 -0.00003 0.00000 -0.00697 -0.00595 2.19402 A46 3.15267 -0.00003 0.00000 -0.00713 -0.00713 3.14554 A47 3.15247 -0.00002 0.00000 -0.00093 -0.00093 3.15154 A48 3.15662 0.00001 0.00000 0.01016 0.01016 3.16677 A49 3.12645 -0.00002 0.00000 0.01012 0.01012 3.13658 D1 0.00152 0.00000 0.00000 -0.01144 -0.01150 -0.00998 D2 2.94965 -0.00003 0.00000 -0.04818 -0.04820 2.90145 D3 -2.94504 -0.00003 0.00000 -0.03830 -0.03852 -2.98356 D4 0.00309 -0.00005 0.00000 -0.07504 -0.07522 -0.07213 D5 2.74533 0.00001 0.00000 0.08233 0.08171 2.82703 D6 0.06770 0.00002 0.00000 0.04598 0.04601 0.11371 D7 -1.90271 -0.00001 0.00000 0.02258 0.02272 -1.87999 D8 -1.46609 0.00001 0.00000 0.00696 0.00738 -1.45871 D9 -0.59121 0.00004 0.00000 0.10925 0.10878 -0.48243 D10 3.01435 0.00005 0.00000 0.07291 0.07309 3.08743 D11 1.04394 0.00002 0.00000 0.04951 0.04979 1.09373 D12 1.48056 0.00004 0.00000 0.03388 0.03445 1.51501 D13 0.58706 0.00006 0.00000 0.04073 0.04034 0.62741 D14 -3.01867 0.00006 0.00000 0.01185 0.01177 -3.00691 D15 -1.04794 0.00006 0.00000 0.02453 0.02444 -1.02350 D16 -1.48538 0.00007 0.00000 0.01633 0.01617 -1.46921 D17 -2.74792 0.00004 0.00000 0.00427 0.00399 -2.74393 D18 -0.07047 0.00003 0.00000 -0.02461 -0.02459 -0.09506 D19 1.90026 0.00003 0.00000 -0.01192 -0.01191 1.88835 D20 1.46282 0.00004 0.00000 -0.02012 -0.02018 1.44264 D21 -2.83247 0.00000 0.00000 0.01551 0.01614 -2.81633 D22 -0.89821 0.00000 0.00000 -0.01046 -0.01046 -0.90867 D23 1.28115 -0.00001 0.00000 -0.00899 -0.00843 1.27272 D24 -3.06778 -0.00001 0.00000 -0.03497 -0.03502 -3.10280 D25 2.82940 -0.00001 0.00000 0.02475 0.02330 2.85270 D26 0.89483 -0.00001 0.00000 0.01142 0.01199 0.90683 D27 -1.28349 0.00000 0.00000 0.03086 0.02962 -1.25386 D28 3.06513 -0.00001 0.00000 0.01753 0.01832 3.08345 D29 -2.99429 -0.00005 0.00000 0.11541 0.11486 -2.87943 D30 0.17239 -0.00002 0.00000 0.13724 0.13657 0.30895 D31 1.85144 0.00001 0.00000 -0.07979 -0.07998 1.77146 D32 1.54303 -0.00001 0.00000 -0.08285 -0.08251 1.46051 D33 -2.78661 0.00002 0.00000 -0.05746 -0.05763 -2.84424 D34 -0.10328 0.00001 0.00000 -0.02819 -0.02851 -0.13179 D35 -1.26236 0.00004 0.00000 -0.05549 -0.05570 -1.31807 D36 -1.57078 0.00001 0.00000 -0.05854 -0.05823 -1.62902 D37 0.38277 0.00005 0.00000 -0.03315 -0.03335 0.34941 D38 3.06610 0.00004 0.00000 -0.00389 -0.00423 3.06187 D39 2.99620 0.00001 0.00000 -0.24785 -0.24743 2.74877 D40 -0.17177 0.00002 0.00000 -0.18638 -0.18541 -0.35718 D41 -1.85403 -0.00002 0.00000 0.12934 0.12940 -1.72463 D42 -1.54616 -0.00001 0.00000 0.14450 0.14403 -1.40213 D43 0.10157 -0.00002 0.00000 0.16524 0.16526 0.26683 D44 2.78368 -0.00003 0.00000 0.14464 0.14432 2.92800 D45 1.25836 -0.00001 0.00000 0.19754 0.19789 1.45625 D46 1.56623 0.00000 0.00000 0.21270 0.21252 1.77875 D47 -3.06923 -0.00001 0.00000 0.23344 0.23375 -2.83548 D48 -0.38711 -0.00002 0.00000 0.21285 0.21281 -0.17431 D49 0.00253 -0.00003 0.00000 -0.00720 -0.00742 -0.00489 D50 -0.43123 -0.00003 0.00000 -0.01085 -0.01093 -0.44217 D51 -1.78237 -0.00001 0.00000 -0.03400 -0.03425 -1.81662 D52 1.85494 -0.00001 0.00000 -0.01294 -0.01286 1.84208 D53 0.43542 0.00000 0.00000 -0.01799 -0.01790 0.41751 D54 0.00166 -0.00001 0.00000 -0.02164 -0.02142 -0.01976 D55 -1.34948 0.00001 0.00000 -0.04479 -0.04473 -1.39421 D56 2.28783 0.00001 0.00000 -0.02373 -0.02334 2.26448 D57 1.78594 -0.00001 0.00000 -0.05583 -0.05571 1.73023 D58 1.35218 -0.00002 0.00000 -0.05948 -0.05922 1.29295 D59 0.00104 0.00000 0.00000 -0.08263 -0.08254 -0.08149 D60 -2.64484 0.00000 0.00000 -0.06157 -0.06115 -2.70599 D61 -1.84995 -0.00002 0.00000 -0.01847 -0.01875 -1.86870 D62 -2.28372 -0.00002 0.00000 -0.02213 -0.02226 -2.30598 D63 2.64833 0.00000 0.00000 -0.04528 -0.04558 2.60276 D64 0.00245 0.00000 0.00000 -0.02422 -0.02419 -0.02173 Item Value Threshold Converged? Maximum Force 0.000953 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.282306 0.001800 NO RMS Displacement 0.052122 0.001200 NO Predicted change in Energy=-1.691317D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.708857 -1.127024 0.512587 2 1 0 1.211733 -1.655283 1.298626 3 6 0 -0.673742 -1.141386 0.473309 4 1 0 -1.209389 -1.687858 1.224124 5 6 0 1.442451 -0.298724 -0.308049 6 1 0 1.040620 0.005739 -1.254473 7 6 0 -1.370254 -0.260501 -0.334512 8 1 0 -0.973277 0.014689 -1.295803 9 6 0 -2.773670 -0.185061 -0.234247 10 7 0 -3.905932 -0.122191 -0.124605 11 6 0 2.825411 -0.245500 -0.216364 12 7 0 3.960836 -0.211190 -0.132600 13 6 0 1.156495 2.427824 -0.754055 14 6 0 -1.125880 2.451757 -0.736019 15 8 0 0.009433 2.633300 -1.527726 16 8 0 -2.193524 2.922099 -0.995499 17 8 0 2.246166 2.769019 -1.105743 18 6 0 0.706727 1.683077 0.461310 19 1 0 1.316747 1.632606 1.331096 20 6 0 -0.675864 1.641349 0.429784 21 1 0 -1.314450 1.533893 1.276342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072287 0.000000 3 C 1.383231 2.121380 0.000000 4 H 2.121435 2.422487 1.072041 0.000000 5 C 1.377565 2.115393 2.408085 3.362960 0.000000 6 H 2.125023 3.050670 2.690756 3.751567 1.072327 7 C 2.406479 3.358454 1.383352 2.119570 2.813089 8 H 2.720911 3.780759 2.134476 3.050319 2.628617 9 C 3.684162 4.516048 2.413481 2.613852 4.218298 10 N 4.765708 5.528693 3.441411 3.397312 5.354438 11 C 2.405879 2.624241 3.677273 4.520510 1.387018 12 N 3.439533 3.419266 4.765680 5.545492 2.526007 13 C 3.800224 4.570373 4.194693 5.142902 2.777545 14 C 4.211051 5.145094 3.818059 4.580998 3.787430 15 O 4.334986 5.275010 4.326560 5.265987 3.483951 16 O 5.205145 6.149082 4.580289 5.210274 4.905772 17 O 4.490152 5.140573 5.129380 6.101877 3.270064 18 C 2.810569 3.478616 3.143792 3.951783 2.249608 19 H 2.941945 3.289725 3.520351 4.173522 2.536263 20 C 3.096481 3.896882 2.783076 3.463992 2.965727 21 H 3.428931 4.068530 2.865743 3.223886 3.670051 6 7 8 9 10 6 H 0.000000 7 C 2.594133 0.000000 8 H 2.014341 1.075825 0.000000 9 C 3.952983 1.409014 2.099575 0.000000 10 N 5.075564 2.548107 3.160839 1.139294 0.000000 11 C 2.079969 4.197355 3.957641 5.599436 6.733098 12 N 3.135813 5.335141 5.074400 6.735324 7.867276 13 C 2.475953 3.713161 3.263838 4.748006 5.703241 14 C 3.308402 2.752683 2.505183 3.149570 3.837671 15 O 2.835858 3.420728 2.806533 4.166762 4.989145 16 O 4.362559 3.353150 3.167368 3.251233 3.599792 17 O 3.018473 4.780302 4.241140 5.889384 6.868045 18 C 2.422573 2.953756 2.948453 4.010847 4.987876 19 H 3.067264 3.684844 3.842195 4.741911 5.698662 20 C 2.908309 2.164106 2.390005 2.859632 3.721660 21 H 3.779767 2.412014 3.006710 2.714038 3.379503 11 12 13 14 15 11 C 0.000000 12 N 1.139028 0.000000 13 C 3.197038 3.900632 0.000000 14 C 4.812270 5.773221 2.282572 0.000000 15 O 4.235197 5.064690 1.398763 1.395957 0.000000 16 O 5.985854 6.959759 3.394884 1.195163 2.284665 17 O 3.195911 3.573338 1.194773 3.407059 2.280233 18 C 2.944057 3.811850 1.494675 2.320111 2.312014 19 H 2.863211 3.540225 2.237388 3.303089 3.298988 20 C 4.029471 5.024656 2.318956 1.489420 2.299010 21 H 4.746879 5.732284 3.320722 2.219826 3.290009 16 17 18 19 20 16 O 0.000000 17 O 4.443697 0.000000 18 C 3.474036 2.450470 0.000000 19 H 4.404298 2.844897 1.063579 0.000000 20 C 2.444390 3.488230 1.383580 2.186993 0.000000 21 H 2.803774 4.458459 2.184420 2.633617 1.065833 21 21 H 0.000000 Stoichiometry C10H6N2O3 Framework group C1[X(C10H6N2O3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.751988 -2.163582 0.147720 2 1 0 1.272689 -2.897527 0.730811 3 6 0 -0.629545 -2.206876 0.094603 4 1 0 -1.146343 -2.978575 0.630022 5 6 0 1.457638 -1.096543 -0.363329 6 1 0 1.044676 -0.521088 -1.168437 7 6 0 -1.354921 -1.137545 -0.399386 8 1 0 -0.968579 -0.560841 -1.221305 9 6 0 -2.759828 -1.140393 -0.291917 10 7 0 -3.893303 -1.149869 -0.177303 11 6 0 2.838406 -1.032940 -0.248213 12 7 0 3.972343 -0.992305 -0.148611 13 6 0 1.085213 1.621250 0.072161 14 6 0 -1.196748 1.568781 0.078152 15 8 0 -0.069176 2.025583 -0.606397 16 8 0 -2.279140 2.064282 -0.028252 17 8 0 2.162957 2.089067 -0.144858 18 6 0 0.661349 0.517395 0.986434 19 1 0 1.274264 0.213349 1.800738 20 6 0 -0.719300 0.445702 0.932031 21 1 0 -1.352622 0.056950 1.696082 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9390608 0.5408574 0.3654221 Standard basis: 3-21G (6D, 7F) There are 147 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 147 basis functions, 243 primitive gaussians, 147 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 917.4891537782 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 147 RedAO= T NBF= 147 NBsUse= 147 1.00D-06 NBFU= 147 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=60876700. SCF Done: E(RHF) = -711.536962606 A.U. after 17 cycles Convg = 0.6320D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001987786 -0.002719945 -0.002360421 2 1 0.000237529 -0.001439360 -0.001156092 3 6 -0.000603639 0.006692622 0.002716973 4 1 -0.000103669 -0.000135950 -0.000129529 5 6 -0.032073062 -0.000157967 -0.000991367 6 1 0.000635038 -0.000969147 -0.000134654 7 6 0.014947907 -0.006709353 -0.006416876 8 1 -0.000850973 0.000333466 0.002161952 9 6 -0.013925832 0.001627653 0.001930497 10 7 -0.001087131 -0.000250107 -0.000492494 11 6 0.029719394 0.002518598 0.003595911 12 7 0.002261282 0.000113314 0.000311824 13 6 0.014401331 -0.000292828 -0.005236268 14 6 -0.013033688 0.009083075 -0.001728898 15 8 0.000218737 0.005091366 0.001284161 16 8 0.014505002 -0.010854293 0.000246597 17 8 -0.014361511 -0.003990759 0.004656367 18 6 -0.005744061 -0.000524013 -0.006249264 19 1 0.001579454 -0.001855771 -0.000107944 20 6 -0.000013086 0.000961223 0.007466283 21 1 0.001303193 0.003478176 0.000633244 ------------------------------------------------------------------- Cartesian Forces: Max 0.032073062 RMS 0.007733511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.032246381 RMS 0.003718380 Search for a saddle point. Step number 32 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05378 -0.00002 0.00379 0.01091 0.01341 Eigenvalues --- 0.01498 0.01533 0.01714 0.01774 0.02062 Eigenvalues --- 0.02241 0.02396 0.02805 0.03122 0.03621 Eigenvalues --- 0.03744 0.04415 0.04915 0.04977 0.07073 Eigenvalues --- 0.07258 0.08016 0.09037 0.09195 0.09940 Eigenvalues --- 0.10421 0.11053 0.11448 0.11629 0.14602 Eigenvalues --- 0.15181 0.15600 0.15654 0.16036 0.18362 Eigenvalues --- 0.19546 0.21300 0.23084 0.26182 0.28227 Eigenvalues --- 0.29771 0.30134 0.31270 0.32260 0.34978 Eigenvalues --- 0.35268 0.37988 0.40172 0.40415 0.41093 Eigenvalues --- 0.47543 0.49792 0.51238 0.64426 0.69984 Eigenvalues --- 1.44146 1.44241 Eigenvectors required to have negative eigenvalues: R13 R8 R14 R9 D17 1 -0.45694 -0.44502 -0.25663 -0.25012 0.18670 D5 A20 D13 A12 D9 1 -0.18356 0.17544 0.16550 0.15821 -0.15818 RFO step: Lambda0=5.746605525D-05 Lambda=-7.20617134D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03196170 RMS(Int)= 0.00057411 Iteration 2 RMS(Cart)= 0.00075730 RMS(Int)= 0.00020418 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00020418 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02633 -0.00003 0.00000 -0.00060 -0.00060 2.02573 R2 2.61393 0.00101 0.00000 -0.00012 -0.00009 2.61384 R3 2.60322 -0.00114 0.00000 -0.00034 -0.00039 2.60283 R4 2.02586 0.00003 0.00000 0.00009 0.00009 2.02596 R5 2.61416 -0.00134 0.00000 -0.00468 -0.00461 2.60955 R6 2.02640 0.00009 0.00000 -0.00028 -0.00020 2.02620 R7 2.62108 0.03225 0.00000 0.09735 0.09735 2.71843 R8 4.25114 -0.00008 0.00000 -0.05474 -0.05473 4.19641 R9 4.79284 -0.00116 0.00000 -0.09010 -0.08996 4.70289 R10 4.57800 -0.00022 0.00000 -0.00864 -0.00879 4.56921 R11 2.03302 -0.00206 0.00000 -0.00804 -0.00821 2.02480 R12 2.66265 0.01513 0.00000 0.04630 0.04630 2.70895 R13 4.08957 0.00109 0.00000 0.02258 0.02260 4.11217 R14 4.55805 0.00199 0.00000 0.07795 0.07779 4.63583 R15 4.51646 0.00018 0.00000 0.00650 0.00669 4.52314 R16 2.15295 0.00102 0.00000 0.00057 0.00057 2.15353 R17 2.15245 0.00228 0.00000 0.00139 0.00139 2.15384 R18 2.64328 -0.00073 0.00000 -0.00570 -0.00574 2.63754 R19 2.25779 -0.01561 0.00000 -0.01963 -0.01963 2.23816 R20 2.82453 -0.00090 0.00000 -0.00345 -0.00339 2.82114 R21 2.63798 -0.00016 0.00000 0.00119 0.00110 2.63908 R22 2.25853 -0.01728 0.00000 -0.02159 -0.02159 2.23694 R23 2.81460 0.00093 0.00000 0.00939 0.00938 2.82397 R24 2.00987 0.00144 0.00000 0.00695 0.00688 2.01675 R25 2.61459 -0.00199 0.00000 -0.00519 -0.00514 2.60945 R26 2.01413 -0.00143 0.00000 -0.00476 -0.00473 2.00940 A1 2.07654 0.00041 0.00000 0.00304 0.00323 2.07978 A2 2.07506 0.00050 0.00000 0.00323 0.00342 2.07848 A3 2.11954 -0.00101 0.00000 -0.00908 -0.00961 2.10992 A4 2.07696 -0.00046 0.00000 -0.00099 -0.00092 2.07604 A5 2.10975 0.00121 0.00000 0.00863 0.00814 2.11789 A6 2.07374 -0.00056 0.00000 -0.00163 -0.00162 2.07212 A7 2.09086 -0.00038 0.00000 0.01538 0.01470 2.10557 A8 2.11141 -0.00019 0.00000 -0.01907 -0.01878 2.09263 A9 1.72319 0.00011 0.00000 0.02229 0.02213 1.74532 A10 1.61728 0.00007 0.00000 0.03027 0.03024 1.64753 A11 2.00543 0.00080 0.00000 -0.00410 -0.00408 2.00135 A12 1.91306 0.00037 0.00000 0.02532 0.02458 1.93764 A13 1.84385 -0.00058 0.00000 -0.02111 -0.02112 1.82273 A14 1.54827 -0.00105 0.00000 -0.04291 -0.04294 1.50533 A15 2.09311 0.00016 0.00000 0.00962 0.00955 2.10265 A16 2.08752 0.00056 0.00000 -0.00179 -0.00169 2.08583 A17 1.76381 -0.00052 0.00000 -0.00485 -0.00495 1.75886 A18 1.64294 -0.00001 0.00000 -0.00551 -0.00553 1.63741 A19 2.00140 -0.00034 0.00000 -0.00257 -0.00263 1.99878 A20 1.98004 -0.00061 0.00000 -0.01447 -0.01443 1.96561 A21 1.82080 -0.00035 0.00000 0.00008 0.00003 1.82083 A22 1.50644 -0.00008 0.00000 0.00834 0.00831 1.51475 A23 2.14499 -0.00036 0.00000 0.00159 0.00163 2.14661 A24 1.85061 0.00032 0.00000 0.00081 0.00053 1.85114 A25 2.28642 0.00009 0.00000 -0.00142 -0.00138 2.28503 A26 2.15580 -0.00136 0.00000 -0.00747 -0.00745 2.14835 A27 1.84310 0.00045 0.00000 0.00578 0.00529 1.84838 A28 2.28361 0.00094 0.00000 0.00279 0.00282 2.28643 A29 1.91149 -0.00042 0.00000 0.00871 0.00819 1.91968 A30 1.63329 -0.00059 0.00000 0.00431 0.00395 1.63723 A31 1.86758 0.00151 0.00000 0.03441 0.03423 1.90181 A32 1.29493 -0.00027 0.00000 -0.00718 -0.00739 1.28754 A33 2.05702 -0.00091 0.00000 -0.02995 -0.03038 2.02664 A34 1.67168 0.00134 0.00000 0.05040 0.05061 1.72228 A35 2.11300 -0.00072 0.00000 -0.01486 -0.01475 2.09826 A36 1.87255 0.00092 0.00000 0.00926 0.00918 1.88173 A37 2.20229 -0.00017 0.00000 -0.00031 -0.00049 2.20180 A38 1.67578 -0.00046 0.00000 -0.02301 -0.02324 1.65254 A39 1.93391 -0.00110 0.00000 -0.03303 -0.03316 1.90075 A40 1.33625 -0.00040 0.00000 -0.02149 -0.02160 1.31465 A41 1.73283 -0.00080 0.00000 -0.03525 -0.03520 1.69764 A42 2.01561 0.00028 0.00000 0.03023 0.03030 2.04591 A43 1.87900 -0.00065 0.00000 -0.00280 -0.00341 1.87560 A44 2.08923 0.00017 0.00000 0.00358 0.00379 2.09302 A45 2.19402 0.00076 0.00000 0.00881 0.00894 2.20296 A46 3.14554 0.00037 0.00000 0.00331 0.00331 3.14885 A47 3.15154 -0.00001 0.00000 -0.00103 -0.00103 3.15051 A48 3.16677 -0.00138 0.00000 -0.01327 -0.01327 3.15350 A49 3.13658 -0.00032 0.00000 -0.01090 -0.01090 3.12567 D1 -0.00998 -0.00029 0.00000 -0.00489 -0.00495 -0.01493 D2 2.90145 0.00058 0.00000 0.02480 0.02482 2.92627 D3 -2.98356 0.00033 0.00000 0.01417 0.01398 -2.96958 D4 -0.07213 0.00120 0.00000 0.04386 0.04375 -0.02838 D5 2.82703 -0.00059 0.00000 -0.06275 -0.06321 2.76382 D6 0.11371 -0.00143 0.00000 -0.04087 -0.04087 0.07284 D7 -1.87999 -0.00070 0.00000 -0.02242 -0.02226 -1.90225 D8 -1.45871 -0.00023 0.00000 -0.00806 -0.00775 -1.46646 D9 -0.48243 -0.00122 0.00000 -0.08182 -0.08214 -0.56457 D10 3.08743 -0.00206 0.00000 -0.05994 -0.05980 3.02764 D11 1.09373 -0.00133 0.00000 -0.04148 -0.04118 1.05254 D12 1.51501 -0.00086 0.00000 -0.02712 -0.02668 1.48833 D13 0.62741 -0.00118 0.00000 -0.03342 -0.03361 0.59380 D14 -3.00691 -0.00042 0.00000 -0.02216 -0.02225 -3.02916 D15 -1.02350 -0.00096 0.00000 -0.02631 -0.02647 -1.04997 D16 -1.46921 -0.00050 0.00000 -0.01578 -0.01590 -1.48511 D17 -2.74393 -0.00030 0.00000 -0.00371 -0.00382 -2.74775 D18 -0.09506 0.00047 0.00000 0.00755 0.00754 -0.08752 D19 1.88835 -0.00008 0.00000 0.00341 0.00332 1.89167 D20 1.44264 0.00039 0.00000 0.01393 0.01389 1.45652 D21 -2.81633 -0.00067 0.00000 0.01450 0.01451 -2.80182 D22 -0.90867 0.00036 0.00000 0.03177 0.03212 -0.87655 D23 1.27272 -0.00029 0.00000 0.03375 0.03372 1.30644 D24 -3.10280 0.00074 0.00000 0.05102 0.05132 -3.05148 D25 2.85270 -0.00095 0.00000 0.00298 0.00318 2.85588 D26 0.90683 0.00026 0.00000 0.02509 0.02460 0.93142 D27 -1.25386 -0.00070 0.00000 -0.00114 -0.00088 -1.25474 D28 3.08345 0.00051 0.00000 0.02097 0.02054 3.10398 D29 -2.87943 -0.00027 0.00000 -0.01893 -0.01898 -2.89841 D30 0.30895 -0.00118 0.00000 -0.03841 -0.03850 0.27045 D31 1.77146 0.00164 0.00000 0.04201 0.04184 1.81330 D32 1.46051 0.00121 0.00000 0.05220 0.05236 1.51287 D33 -2.84424 0.00004 0.00000 0.01409 0.01412 -2.83012 D34 -0.13179 0.00009 0.00000 0.00236 0.00226 -0.12953 D35 -1.31807 0.00064 0.00000 0.02021 0.02005 -1.29802 D36 -1.62902 0.00021 0.00000 0.03040 0.03057 -1.59845 D37 0.34941 -0.00096 0.00000 -0.00771 -0.00767 0.34174 D38 3.06187 -0.00091 0.00000 -0.01945 -0.01953 3.04233 D39 2.74877 0.00261 0.00000 0.08656 0.08649 2.83526 D40 -0.35718 0.00169 0.00000 0.05724 0.05736 -0.29982 D41 -1.72463 0.00001 0.00000 -0.01075 -0.01082 -1.73545 D42 -1.40213 -0.00069 0.00000 -0.01277 -0.01272 -1.41485 D43 0.26683 -0.00153 0.00000 -0.05627 -0.05616 0.21067 D44 2.92800 -0.00079 0.00000 -0.03633 -0.03637 2.89163 D45 1.45625 -0.00093 0.00000 -0.04278 -0.04288 1.41338 D46 1.77875 -0.00164 0.00000 -0.04480 -0.04477 1.73398 D47 -2.83548 -0.00247 0.00000 -0.08830 -0.08822 -2.92370 D48 -0.17431 -0.00174 0.00000 -0.06836 -0.06843 -0.24273 D49 -0.00489 -0.00066 0.00000 -0.03006 -0.02992 -0.03481 D50 -0.44217 -0.00008 0.00000 -0.02164 -0.02183 -0.46399 D51 -1.81662 0.00064 0.00000 0.01161 0.01147 -1.80515 D52 1.84208 0.00010 0.00000 -0.00771 -0.00777 1.83431 D53 0.41751 -0.00056 0.00000 -0.01690 -0.01657 0.40094 D54 -0.01976 0.00001 0.00000 -0.00848 -0.00848 -0.02824 D55 -1.39421 0.00073 0.00000 0.02477 0.02481 -1.36940 D56 2.26448 0.00019 0.00000 0.00545 0.00558 2.27006 D57 1.73023 -0.00043 0.00000 -0.00933 -0.00901 1.72122 D58 1.29295 0.00015 0.00000 -0.00091 -0.00092 1.29204 D59 -0.08149 0.00087 0.00000 0.03234 0.03237 -0.04912 D60 -2.70599 0.00033 0.00000 0.01302 0.01314 -2.69285 D61 -1.86870 -0.00053 0.00000 -0.02625 -0.02605 -1.89476 D62 -2.30598 0.00005 0.00000 -0.01783 -0.01796 -2.32394 D63 2.60276 0.00077 0.00000 0.01543 0.01533 2.61809 D64 -0.02173 0.00023 0.00000 -0.00390 -0.00390 -0.02564 Item Value Threshold Converged? Maximum Force 0.032246 0.000450 NO RMS Force 0.003718 0.000300 NO Maximum Displacement 0.174846 0.001800 NO RMS Displacement 0.032010 0.001200 NO Predicted change in Energy=-4.008731D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.706212 -1.143676 0.489828 2 1 0 1.210433 -1.694666 1.258783 3 6 0 -0.676711 -1.130613 0.466394 4 1 0 -1.213573 -1.684276 1.211118 5 6 0 1.435092 -0.294453 -0.313089 6 1 0 1.065828 -0.001879 -1.276263 7 6 0 -1.373293 -0.247102 -0.334293 8 1 0 -0.983289 0.044819 -1.288622 9 6 0 -2.800721 -0.171133 -0.226410 10 7 0 -3.934509 -0.115739 -0.125735 11 6 0 2.864998 -0.225185 -0.171864 12 7 0 3.995999 -0.174905 -0.040075 13 6 0 1.147755 2.407328 -0.779933 14 6 0 -1.138148 2.453811 -0.720652 15 8 0 -0.010069 2.655101 -1.518925 16 8 0 -2.209033 2.875870 -0.996893 17 8 0 2.226959 2.732541 -1.143695 18 6 0 0.709028 1.664873 0.438663 19 1 0 1.348378 1.606157 1.291153 20 6 0 -0.671720 1.656066 0.453752 21 1 0 -1.290118 1.567696 1.314243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071971 0.000000 3 C 1.383183 2.123051 0.000000 4 H 2.120868 2.424496 1.072090 0.000000 5 C 1.377360 2.117038 2.401347 3.357118 0.000000 6 H 2.133565 3.051703 2.710596 3.770038 1.072221 7 C 2.409847 3.362881 1.380912 2.116430 2.808864 8 H 2.725769 3.785168 2.134412 3.048197 2.629703 9 C 3.709099 4.540518 2.431460 2.622046 4.238494 10 N 4.792898 5.557007 3.463212 3.413353 5.375840 11 C 2.437584 2.635092 3.710912 4.547122 1.438531 12 N 3.470160 3.428715 4.796259 5.566266 2.578192 13 C 3.796957 4.581118 4.171215 5.126537 2.756833 14 C 4.220052 5.161769 3.803958 4.567405 3.786902 15 O 4.356472 5.303372 4.326377 5.266094 3.498914 16 O 5.183218 6.137640 4.532233 5.163448 4.878338 17 O 4.472821 5.138617 5.093883 6.073770 3.237229 18 C 2.809017 3.494354 3.120222 3.938259 2.220644 19 H 2.935316 3.303862 3.503016 4.170964 2.488660 20 C 3.120666 3.926574 2.786712 3.467722 2.971738 21 H 3.466487 4.110819 2.894130 3.254507 3.680024 6 7 8 9 10 6 H 0.000000 7 C 2.626166 0.000000 8 H 2.049686 1.071478 0.000000 9 C 4.010117 1.433513 2.116126 0.000000 10 N 5.132256 2.573049 3.176128 1.139597 0.000000 11 C 2.122869 4.241458 4.016138 5.666239 6.800544 12 N 3.184965 5.377831 5.138137 6.799274 7.931191 13 C 2.461166 3.687855 3.222043 4.748191 5.711677 14 C 3.346136 2.738520 2.479881 3.146228 3.843976 15 O 2.876801 3.418261 2.795312 4.176833 5.001976 16 O 4.368547 3.300069 3.098775 3.198120 3.561729 17 O 2.973694 4.742912 4.189337 5.877951 6.863865 18 C 2.417920 2.930728 2.910675 4.016414 5.005154 19 H 3.042571 3.672074 3.811782 4.762013 5.734230 20 C 2.959866 2.176066 2.393545 2.886853 3.757778 21 H 3.837286 2.453177 3.031205 2.771111 3.449681 11 12 13 14 15 11 C 0.000000 12 N 1.139763 0.000000 13 C 3.201374 3.915074 0.000000 14 C 4.848027 5.807994 2.287144 0.000000 15 O 4.286797 5.122939 1.395728 1.396539 0.000000 16 O 6.003583 6.980340 3.396267 1.183739 2.270837 17 O 3.178002 3.577809 1.184385 3.403029 2.269601 18 C 2.931428 3.797124 1.492882 2.319158 2.308636 19 H 2.791839 3.457491 2.229691 3.308880 3.292749 20 C 4.054488 5.038246 2.323115 1.494381 2.308096 21 H 4.763184 5.728338 3.321713 2.224655 3.293602 16 17 18 19 20 16 O 0.000000 17 O 4.440735 0.000000 18 C 3.470219 2.438829 0.000000 19 H 4.416163 2.822965 1.067218 0.000000 20 C 2.440415 3.480370 1.380859 2.187356 0.000000 21 H 2.810173 4.446139 2.184644 2.638877 1.063329 21 21 H 0.000000 Stoichiometry C10H6N2O3 Framework group C1[X(C10H6N2O3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.764795 -2.167725 0.097752 2 1 0 1.293952 -2.919368 0.649247 3 6 0 -0.617908 -2.196402 0.075261 4 1 0 -1.129293 -2.979336 0.599548 5 6 0 1.457456 -1.079714 -0.385545 6 1 0 1.070438 -0.505045 -1.203854 7 6 0 -1.350979 -1.126773 -0.399523 8 1 0 -0.979107 -0.528895 -1.207186 9 6 0 -2.779234 -1.139909 -0.277566 10 7 0 -3.913387 -1.159858 -0.168113 11 6 0 2.885259 -1.009542 -0.224833 12 7 0 4.014917 -0.964785 -0.080164 13 6 0 1.073734 1.616263 0.044096 14 6 0 -1.211852 1.560761 0.107720 15 8 0 -0.097967 2.048479 -0.579092 16 8 0 -2.298831 2.011492 -0.020945 17 8 0 2.138105 2.079204 -0.191630 18 6 0 0.670810 0.505244 0.956228 19 1 0 1.318807 0.196980 1.746182 20 6 0 -0.708652 0.443522 0.963141 21 1 0 -1.316534 0.060431 1.746971 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9498720 0.5348010 0.3638100 Standard basis: 3-21G (6D, 7F) There are 147 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 147 basis functions, 243 primitive gaussians, 147 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 916.8621051633 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 147 RedAO= T NBF= 147 NBsUse= 147 1.00D-06 NBFU= 147 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=60876700. SCF Done: E(RHF) = -711.540271036 A.U. after 15 cycles Convg = 0.6807D-08 -V/T = 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000446680 0.000302570 -0.001239658 2 1 -0.000095050 -0.000456677 -0.000423968 3 6 -0.001087164 0.000500476 0.001578561 4 1 0.000016033 0.000034603 0.000003130 5 6 0.008353768 0.001997453 0.001374244 6 1 0.001017090 -0.000791009 0.000368022 7 6 -0.004045636 -0.001856788 0.000164114 8 1 -0.000182327 0.000318868 -0.000547150 9 6 0.003606297 -0.000190953 -0.000544936 10 7 0.000315756 -0.000057995 0.000146634 11 6 -0.007834681 0.000148875 -0.000343339 12 7 -0.000705892 -0.000148585 -0.000157711 13 6 -0.004147090 -0.001249088 0.001682270 14 6 0.004776597 0.000104566 0.001917448 15 8 -0.000455515 0.002760288 0.000806086 16 8 -0.005040345 -0.000887180 -0.002480030 17 8 0.004469373 0.000571186 -0.001951602 18 6 0.002088562 -0.001585864 0.000679472 19 1 -0.000934194 -0.000488100 -0.001465994 20 6 0.000438883 -0.000535297 -0.001355345 21 1 -0.000107786 0.001508651 0.001789753 ------------------------------------------------------------------- Cartesian Forces: Max 0.008353768 RMS 0.002221270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008538418 RMS 0.001065758 Search for a saddle point. Step number 33 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 16 17 19 20 22 23 25 27 29 30 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05401 -0.00002 0.00230 0.00801 0.01195 Eigenvalues --- 0.01423 0.01519 0.01691 0.01773 0.02049 Eigenvalues --- 0.02236 0.02399 0.02808 0.03162 0.03625 Eigenvalues --- 0.03761 0.04436 0.04958 0.05021 0.07128 Eigenvalues --- 0.07222 0.08074 0.09112 0.09202 0.09996 Eigenvalues --- 0.10579 0.11099 0.11451 0.11665 0.14624 Eigenvalues --- 0.15289 0.15635 0.15699 0.16054 0.18566 Eigenvalues --- 0.19570 0.21333 0.23194 0.26294 0.28322 Eigenvalues --- 0.29895 0.30186 0.32094 0.34030 0.35184 Eigenvalues --- 0.35446 0.38049 0.40180 0.40417 0.41123 Eigenvalues --- 0.47601 0.49869 0.51309 0.64433 0.71568 Eigenvalues --- 1.44157 1.44243 Eigenvectors required to have negative eigenvalues: R13 R8 R9 R14 D5 1 0.45085 0.44947 0.25475 0.24918 0.18990 D17 A20 D9 D13 R10 1 -0.18455 -0.17085 0.16627 -0.16149 0.15985 RFO step: Lambda0=1.971460583D-06 Lambda=-4.02306420D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.692 Iteration 1 RMS(Cart)= 0.04994997 RMS(Int)= 0.00182245 Iteration 2 RMS(Cart)= 0.00231268 RMS(Int)= 0.00052984 Iteration 3 RMS(Cart)= 0.00000394 RMS(Int)= 0.00052982 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052982 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02573 -0.00011 0.00000 0.00087 0.00087 2.02660 R2 2.61384 0.00022 0.00000 0.00131 0.00140 2.61524 R3 2.60283 0.00026 0.00000 0.00655 0.00667 2.60951 R4 2.02596 -0.00002 0.00000 -0.00027 -0.00027 2.02568 R5 2.60955 -0.00056 0.00000 -0.01098 -0.01103 2.59852 R6 2.02620 -0.00075 0.00000 -0.00419 -0.00373 2.02248 R7 2.71843 -0.00854 0.00000 -0.04748 -0.04748 2.67095 R8 4.19641 -0.00052 0.00000 -0.07208 -0.07300 4.12341 R9 4.70289 -0.00087 0.00000 -0.13294 -0.13267 4.57021 R10 4.56921 0.00011 0.00000 -0.02183 -0.02187 4.54734 R11 2.02480 0.00067 0.00000 0.00286 0.00293 2.02773 R12 2.70895 -0.00395 0.00000 -0.02434 -0.02434 2.68461 R13 4.11217 0.00052 0.00000 0.10521 0.10523 4.21740 R14 4.63583 0.00078 0.00000 0.14954 0.14998 4.78582 R15 4.52314 0.00022 0.00000 0.03177 0.03167 4.55482 R16 2.15353 -0.00030 0.00000 -0.00044 -0.00044 2.15308 R17 2.15384 -0.00073 0.00000 -0.00105 -0.00105 2.15279 R18 2.63754 0.00084 0.00000 -0.00550 -0.00546 2.63209 R19 2.23816 0.00483 0.00000 0.01177 0.01177 2.24993 R20 2.82114 0.00036 0.00000 0.00435 0.00472 2.82585 R21 2.63908 0.00004 0.00000 -0.00774 -0.00809 2.63098 R22 2.23694 0.00482 0.00000 0.01294 0.01294 2.24989 R23 2.82397 0.00018 0.00000 0.00078 0.00053 2.82450 R24 2.01675 -0.00129 0.00000 -0.01084 -0.01067 2.00608 R25 2.60945 0.00075 0.00000 -0.00270 -0.00263 2.60682 R26 2.00940 0.00102 0.00000 0.00895 0.00864 2.01804 A1 2.07978 -0.00055 0.00000 -0.01560 -0.01537 2.06441 A2 2.07848 -0.00028 0.00000 -0.01183 -0.01150 2.06698 A3 2.10992 0.00084 0.00000 0.02403 0.02328 2.13321 A4 2.07604 0.00026 0.00000 -0.00083 -0.00058 2.07546 A5 2.11789 -0.00054 0.00000 0.00260 0.00157 2.11946 A6 2.07212 0.00030 0.00000 0.00440 0.00461 2.07673 A7 2.10557 0.00009 0.00000 0.00291 0.00237 2.10794 A8 2.09263 0.00025 0.00000 -0.01033 -0.00995 2.08268 A9 1.74532 -0.00013 0.00000 0.03047 0.02939 1.77471 A10 1.64753 0.00009 0.00000 0.05173 0.05123 1.69876 A11 2.00135 -0.00038 0.00000 -0.00375 -0.00396 1.99739 A12 1.93764 0.00018 0.00000 0.02287 0.02168 1.95932 A13 1.82273 -0.00025 0.00000 -0.02802 -0.02763 1.79510 A14 1.50533 -0.00016 0.00000 -0.05673 -0.05630 1.44903 A15 2.10265 0.00033 0.00000 0.00818 0.00735 2.11000 A16 2.08583 -0.00024 0.00000 0.00550 0.00563 2.09146 A17 1.75886 -0.00001 0.00000 -0.02243 -0.02268 1.73618 A18 1.63741 -0.00018 0.00000 -0.02543 -0.02541 1.61200 A19 1.99878 0.00001 0.00000 0.00812 0.00755 2.00632 A20 1.96561 -0.00012 0.00000 -0.04428 -0.04431 1.92130 A21 1.82083 0.00012 0.00000 0.00993 0.01015 1.83097 A22 1.51475 0.00002 0.00000 0.02593 0.02578 1.54053 A23 2.14661 -0.00004 0.00000 -0.00258 -0.00190 2.14471 A24 1.85114 -0.00003 0.00000 0.01074 0.00932 1.86046 A25 2.28503 0.00007 0.00000 -0.00785 -0.00716 2.27787 A26 2.14835 0.00018 0.00000 -0.00597 -0.00526 2.14309 A27 1.84838 -0.00001 0.00000 0.01205 0.00922 1.85760 A28 2.28643 -0.00017 0.00000 -0.00572 -0.00500 2.28143 A29 1.91968 0.00022 0.00000 0.01405 0.01104 1.93072 A30 1.63723 0.00028 0.00000 0.02890 0.02903 1.66627 A31 1.90181 -0.00014 0.00000 0.03321 0.03240 1.93422 A32 1.28754 0.00020 0.00000 0.00701 0.00779 1.29533 A33 2.02664 -0.00016 0.00000 -0.04486 -0.04554 1.98110 A34 1.72228 0.00017 0.00000 0.06097 0.06094 1.78322 A35 2.09826 0.00012 0.00000 -0.00704 -0.00653 2.09173 A36 1.88173 -0.00022 0.00000 -0.00316 -0.00433 1.87740 A37 2.20180 0.00000 0.00000 -0.00032 0.00006 2.20186 A38 1.65254 -0.00010 0.00000 -0.03325 -0.03286 1.61969 A39 1.90075 0.00014 0.00000 -0.02154 -0.02192 1.87883 A40 1.31465 -0.00015 0.00000 -0.02295 -0.02267 1.29198 A41 1.69764 0.00013 0.00000 -0.02900 -0.02886 1.66878 A42 2.04591 0.00004 0.00000 0.02815 0.02785 2.07376 A43 1.87560 0.00028 0.00000 0.00878 0.00750 1.88310 A44 2.09302 -0.00009 0.00000 0.00227 0.00276 2.09578 A45 2.20296 -0.00018 0.00000 -0.00069 -0.00021 2.20275 A46 3.14885 0.00018 0.00000 0.01035 0.01035 3.15920 A47 3.15051 0.00019 0.00000 0.00140 0.00140 3.15191 A48 3.15350 0.00034 0.00000 0.00589 0.00589 3.15940 A49 3.12567 0.00022 0.00000 -0.00060 -0.00060 3.12507 D1 -0.01493 0.00009 0.00000 0.00471 0.00457 -0.01036 D2 2.92627 0.00023 0.00000 0.04089 0.04059 2.96687 D3 -2.96958 0.00013 0.00000 0.02700 0.02696 -2.94262 D4 -0.02838 0.00026 0.00000 0.06318 0.06299 0.03461 D5 2.76382 -0.00046 0.00000 -0.07638 -0.07659 2.68723 D6 0.07284 -0.00026 0.00000 -0.04698 -0.04722 0.02562 D7 -1.90225 0.00003 0.00000 -0.02923 -0.02917 -1.93142 D8 -1.46646 -0.00014 0.00000 -0.01047 -0.01047 -1.47693 D9 -0.56457 -0.00053 0.00000 -0.09906 -0.09942 -0.66399 D10 3.02764 -0.00032 0.00000 -0.06965 -0.07005 2.95758 D11 1.05254 -0.00003 0.00000 -0.05191 -0.05200 1.00055 D12 1.48833 -0.00021 0.00000 -0.03315 -0.03330 1.45503 D13 0.59380 -0.00026 0.00000 -0.06692 -0.06694 0.52686 D14 -3.02916 -0.00003 0.00000 -0.01349 -0.01344 -3.04260 D15 -1.04997 0.00000 0.00000 -0.01442 -0.01428 -1.06425 D16 -1.48511 -0.00012 0.00000 0.00226 0.00204 -1.48307 D17 -2.74775 -0.00013 0.00000 -0.03140 -0.03147 -2.77922 D18 -0.08752 0.00010 0.00000 0.02202 0.02203 -0.06549 D19 1.89167 0.00013 0.00000 0.02109 0.02119 1.91286 D20 1.45652 0.00001 0.00000 0.03777 0.03751 1.49404 D21 -2.80182 0.00053 0.00000 0.05632 0.05610 -2.74571 D22 -0.87655 0.00038 0.00000 0.07081 0.07076 -0.80579 D23 1.30644 0.00041 0.00000 0.06547 0.06559 1.37203 D24 -3.05148 0.00026 0.00000 0.07996 0.08025 -2.97123 D25 2.85588 0.00041 0.00000 0.01944 0.01901 2.87489 D26 0.93142 0.00011 0.00000 0.02772 0.02747 0.95890 D27 -1.25474 0.00019 0.00000 0.01969 0.01929 -1.23545 D28 3.10398 -0.00011 0.00000 0.02797 0.02776 3.13174 D29 -2.89841 -0.00054 0.00000 -0.09664 -0.09699 -2.99540 D30 0.27045 -0.00059 0.00000 -0.10709 -0.10746 0.16299 D31 1.81330 0.00012 0.00000 0.08164 0.08096 1.89426 D32 1.51287 0.00051 0.00000 0.10512 0.10533 1.61820 D33 -2.83012 0.00041 0.00000 0.05725 0.05715 -2.77297 D34 -0.12953 0.00020 0.00000 0.03605 0.03614 -0.09339 D35 -1.29802 0.00006 0.00000 0.06988 0.06924 -1.22878 D36 -1.59845 0.00045 0.00000 0.09336 0.09361 -1.50484 D37 0.34174 0.00036 0.00000 0.04549 0.04544 0.38718 D38 3.04233 0.00015 0.00000 0.02430 0.02443 3.06676 D39 2.83526 0.00109 0.00000 0.18484 0.18502 3.02028 D40 -0.29982 0.00078 0.00000 0.13360 0.13377 -0.16605 D41 -1.73545 -0.00081 0.00000 -0.07440 -0.07405 -1.80950 D42 -1.41485 -0.00066 0.00000 -0.06761 -0.06779 -1.48263 D43 0.21067 -0.00064 0.00000 -0.10789 -0.10801 0.10266 D44 2.89163 -0.00064 0.00000 -0.08823 -0.08828 2.80335 D45 1.41338 -0.00115 0.00000 -0.13129 -0.13091 1.28246 D46 1.73398 -0.00100 0.00000 -0.12450 -0.12465 1.60933 D47 -2.92370 -0.00098 0.00000 -0.16478 -0.16487 -3.08856 D48 -0.24273 -0.00098 0.00000 -0.14512 -0.14514 -0.38787 D49 -0.03481 0.00018 0.00000 -0.04290 -0.04292 -0.07773 D50 -0.46399 0.00002 0.00000 -0.03276 -0.03285 -0.49684 D51 -1.80515 0.00012 0.00000 -0.00066 -0.00064 -1.80579 D52 1.83431 0.00008 0.00000 -0.02317 -0.02313 1.81118 D53 0.40094 0.00011 0.00000 -0.02359 -0.02380 0.37714 D54 -0.02824 -0.00006 0.00000 -0.01345 -0.01373 -0.04197 D55 -1.36940 0.00005 0.00000 0.01865 0.01848 -1.35092 D56 2.27006 0.00000 0.00000 -0.00387 -0.00401 2.26605 D57 1.72122 0.00035 0.00000 0.00139 0.00123 1.72245 D58 1.29204 0.00019 0.00000 0.01153 0.01130 1.30334 D59 -0.04912 0.00029 0.00000 0.04363 0.04351 -0.00561 D60 -2.69285 0.00025 0.00000 0.02112 0.02102 -2.67182 D61 -1.89476 0.00016 0.00000 -0.02365 -0.02373 -1.91849 D62 -2.32394 -0.00001 0.00000 -0.01351 -0.01366 -2.33760 D63 2.61809 0.00010 0.00000 0.01859 0.01855 2.63664 D64 -0.02564 0.00005 0.00000 -0.00393 -0.00393 -0.02957 Item Value Threshold Converged? Maximum Force 0.008538 0.000450 NO RMS Force 0.001066 0.000300 NO Maximum Displacement 0.251552 0.001800 NO RMS Displacement 0.049463 0.001200 NO Predicted change in Energy=-2.579264D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.690475 -1.153803 0.454714 2 1 0 1.187461 -1.734034 1.207339 3 6 0 -0.693205 -1.127886 0.454048 4 1 0 -1.222533 -1.692924 1.195406 5 6 0 1.443599 -0.283686 -0.308546 6 1 0 1.128616 -0.005332 -1.292792 7 6 0 -1.393739 -0.253792 -0.343477 8 1 0 -0.995332 0.073692 -1.284440 9 6 0 -2.807426 -0.171417 -0.229905 10 7 0 -3.939786 -0.120148 -0.114666 11 6 0 2.839164 -0.208058 -0.097835 12 7 0 3.960874 -0.152157 0.093040 13 6 0 1.141102 2.412161 -0.818754 14 6 0 -1.144996 2.458601 -0.692497 15 8 0 -0.036151 2.747511 -1.483299 16 8 0 -2.253102 2.769278 -0.997592 17 8 0 2.220471 2.699320 -1.231138 18 6 0 0.739168 1.653978 0.405893 19 1 0 1.408004 1.584147 1.227306 20 6 0 -0.638204 1.678969 0.477695 21 1 0 -1.224962 1.606214 1.366983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072430 0.000000 3 C 1.383923 2.114655 0.000000 4 H 2.121055 2.410374 1.071946 0.000000 5 C 1.380892 2.113533 2.420775 3.369878 0.000000 6 H 2.136523 3.040152 2.762356 3.816673 1.070250 7 C 2.406465 3.355404 1.375076 2.113900 2.837710 8 H 2.715390 3.773781 2.134810 3.053226 2.651127 9 C 3.697174 4.523999 2.419206 2.618851 4.253234 10 N 4.778279 5.535430 3.446630 3.401967 5.389357 11 C 2.411764 2.600039 3.691651 4.513832 1.413407 12 N 3.439420 3.381688 4.768944 5.518775 2.552498 13 C 3.813251 4.614990 4.185289 5.147362 2.760328 14 C 4.211236 5.160225 3.792305 4.561288 3.790565 15 O 4.416348 5.368520 4.382207 5.319815 3.571815 16 O 5.115115 6.081037 4.441669 5.077653 4.843653 17 O 4.475437 5.164098 5.096751 6.085573 3.217613 18 C 2.808627 3.510257 3.129342 3.958958 2.182015 19 H 2.933959 3.325562 3.516836 4.202372 2.418452 20 C 3.128979 3.938784 2.807493 3.496599 2.967169 21 H 3.481211 4.123412 2.931130 3.303597 3.674281 6 7 8 9 10 6 H 0.000000 7 C 2.706512 0.000000 8 H 2.125434 1.073026 0.000000 9 C 4.080410 1.420632 2.110879 0.000000 10 N 5.204793 2.559799 3.174233 1.139363 0.000000 11 C 2.096424 4.240271 4.023776 5.648253 6.779541 12 N 3.156544 5.373337 5.149022 6.776027 7.903454 13 C 2.463563 3.709260 3.201508 4.755259 5.720468 14 C 3.405971 2.746046 2.461827 3.145578 3.846387 15 O 2.995184 3.485694 2.847611 4.215579 5.033388 16 O 4.384247 3.210190 2.988386 3.089386 3.460237 17 O 2.917377 4.750929 4.151885 5.875657 6.866198 18 C 2.406348 2.958113 2.891889 4.039138 5.031015 19 H 2.992556 3.700695 3.790299 4.793258 5.770994 20 C 3.015485 2.231753 2.410306 2.937712 3.806331 21 H 3.900105 2.532545 3.071059 2.866046 3.542016 11 12 13 14 15 11 C 0.000000 12 N 1.139206 0.000000 13 C 3.204479 3.918955 0.000000 14 C 4.830965 5.788180 2.290052 0.000000 15 O 4.349981 5.183544 1.392840 1.392255 0.000000 16 O 5.967014 6.952535 3.417621 1.190589 2.269638 17 O 3.181195 3.593518 1.190613 3.416789 2.271178 18 C 2.851473 3.706668 1.495377 2.324640 2.316459 19 H 2.648814 3.289142 2.223332 3.311815 3.284262 20 C 3.998023 4.965128 2.320405 1.494662 2.312953 21 H 4.685552 5.622072 3.320430 2.230340 3.292407 16 17 18 19 20 16 O 0.000000 17 O 4.480211 0.000000 18 C 3.488172 2.442718 0.000000 19 H 4.445042 2.819159 1.061573 0.000000 20 C 2.444001 3.483282 1.379468 2.181255 0.000000 21 H 2.828605 4.451531 2.187186 2.636761 1.067901 21 21 H 0.000000 Stoichiometry C10H6N2O3 Framework group C1[X(C10H6N2O3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.745489 -2.169055 0.032279 2 1 0 1.268130 -2.950794 0.547873 3 6 0 -0.638264 -2.184903 0.047034 4 1 0 -1.142042 -2.978634 0.562075 5 6 0 1.464717 -1.073765 -0.403513 6 1 0 1.128529 -0.494807 -1.238511 7 6 0 -1.372648 -1.117088 -0.412625 8 1 0 -0.996418 -0.485221 -1.194022 9 6 0 -2.786226 -1.118355 -0.271234 10 7 0 -3.917768 -1.141278 -0.139954 11 6 0 2.860721 -1.031279 -0.186511 12 7 0 3.983218 -1.008856 0.006589 13 6 0 1.084946 1.628987 0.009184 14 6 0 -1.199542 1.564084 0.154934 15 8 0 -0.110032 2.130688 -0.501040 16 8 0 -2.319610 1.925616 -0.024630 17 8 0 2.150462 2.067881 -0.290158 18 6 0 0.720455 0.496914 0.915665 19 1 0 1.402585 0.178875 1.664322 20 6 0 -0.655930 0.456402 0.998464 21 1 0 -1.227792 0.076385 1.816372 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9520765 0.5358732 0.3641224 Standard basis: 3-21G (6D, 7F) There are 147 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 147 basis functions, 243 primitive gaussians, 147 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 917.3292958669 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 147 RedAO= T NBF= 147 NBsUse= 147 1.00D-06 NBFU= 147 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=60876700. SCF Done: E(RHF) = -711.540293550 A.U. after 17 cycles Convg = 0.4055D-08 -V/T = 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000868319 0.001125271 0.003730120 2 1 0.000193057 0.000951622 0.000770702 3 6 0.001747795 -0.002665895 -0.003927818 4 1 0.000039965 0.000120006 0.000046421 5 6 -0.010412387 -0.004329009 -0.002089694 6 1 -0.002124084 0.000990647 -0.000829794 7 6 0.003131689 0.002534939 -0.000370933 8 1 -0.000338622 -0.001533815 0.000776638 9 6 -0.004208756 0.000315354 0.001125672 10 7 -0.000464286 0.000063210 -0.000300715 11 6 0.011141751 -0.000951748 0.000244516 12 7 0.001022259 0.000344719 0.000356613 13 6 0.006067060 0.004030186 -0.001283082 14 6 -0.006758345 -0.000048093 -0.001660541 15 8 0.001328518 -0.000426082 0.000428132 16 8 0.006527949 -0.000236709 0.002522751 17 8 -0.006367425 -0.002623247 0.001743267 18 6 -0.003652116 0.001986629 -0.001071478 19 1 0.001248628 0.000783030 0.002710314 20 6 0.000369140 0.001262843 -0.000522084 21 1 0.000639891 -0.001693856 -0.002399007 ------------------------------------------------------------------- Cartesian Forces: Max 0.011141751 RMS 0.003059624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012067263 RMS 0.001505721 Search for a saddle point. Step number 34 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 16 17 19 20 21 22 23 25 27 28 29 30 31 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05406 0.00151 0.00618 0.01016 0.01280 Eigenvalues --- 0.01461 0.01569 0.01676 0.01771 0.02100 Eigenvalues --- 0.02231 0.02412 0.02828 0.03174 0.03633 Eigenvalues --- 0.03769 0.04453 0.04948 0.05020 0.07152 Eigenvalues --- 0.07219 0.08120 0.09135 0.09182 0.09999 Eigenvalues --- 0.10631 0.11137 0.11451 0.11674 0.14665 Eigenvalues --- 0.15324 0.15650 0.15709 0.16079 0.18647 Eigenvalues --- 0.19608 0.21354 0.23256 0.26424 0.28357 Eigenvalues --- 0.29904 0.30169 0.32176 0.34601 0.35284 Eigenvalues --- 0.35769 0.38212 0.40187 0.40418 0.41157 Eigenvalues --- 0.47664 0.49918 0.51464 0.64436 0.72356 Eigenvalues --- 1.44164 1.44245 Eigenvectors required to have negative eigenvalues: R13 R8 R14 R9 D17 1 0.45953 0.44128 0.26998 0.24040 -0.18599 D5 A20 D13 A12 R10 1 0.17972 -0.17629 -0.17090 -0.16075 0.15596 RFO step: Lambda0=3.772275802D-05 Lambda=-1.77285311D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03659536 RMS(Int)= 0.00054831 Iteration 2 RMS(Cart)= 0.00083073 RMS(Int)= 0.00020560 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00020560 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02660 0.00012 0.00000 -0.00062 -0.00062 2.02598 R2 2.61524 -0.00002 0.00000 -0.00119 -0.00120 2.61403 R3 2.60951 -0.00056 0.00000 -0.00303 -0.00310 2.60641 R4 2.02568 -0.00005 0.00000 0.00024 0.00024 2.02592 R5 2.59852 0.00153 0.00000 0.00812 0.00818 2.60669 R6 2.02248 0.00161 0.00000 0.00256 0.00285 2.02533 R7 2.67095 0.01207 0.00000 0.02551 0.02551 2.69647 R8 4.12341 0.00155 0.00000 0.03618 0.03551 4.15893 R9 4.57021 0.00146 0.00000 0.06602 0.06624 4.63645 R10 4.54734 0.00042 0.00000 0.01589 0.01596 4.56330 R11 2.02773 -0.00108 0.00000 -0.00224 -0.00220 2.02553 R12 2.68461 0.00474 0.00000 0.01163 0.01163 2.69624 R13 4.21740 0.00010 0.00000 -0.05119 -0.05124 4.16617 R14 4.78582 -0.00106 0.00000 -0.10610 -0.10589 4.67992 R15 4.55482 0.00048 0.00000 0.00490 0.00486 4.55968 R16 2.15308 0.00043 0.00000 0.00024 0.00024 2.15332 R17 2.15279 0.00108 0.00000 0.00055 0.00055 2.15333 R18 2.63209 -0.00124 0.00000 -0.00038 -0.00049 2.63160 R19 2.24993 -0.00701 0.00000 -0.00627 -0.00627 2.24366 R20 2.82585 -0.00014 0.00000 -0.00031 -0.00037 2.82548 R21 2.63098 0.00029 0.00000 0.00178 0.00178 2.63276 R22 2.24989 -0.00678 0.00000 -0.00647 -0.00647 2.24342 R23 2.82450 -0.00073 0.00000 -0.00106 -0.00095 2.82355 R24 2.00608 0.00215 0.00000 0.00651 0.00667 2.01276 R25 2.60682 -0.00106 0.00000 0.00071 0.00079 2.60761 R26 2.01804 -0.00165 0.00000 -0.00486 -0.00490 2.01314 A1 2.06441 0.00098 0.00000 0.00870 0.00886 2.07326 A2 2.06698 0.00023 0.00000 0.00564 0.00584 2.07282 A3 2.13321 -0.00114 0.00000 -0.01132 -0.01181 2.12140 A4 2.07546 -0.00054 0.00000 -0.00190 -0.00188 2.07358 A5 2.11946 0.00103 0.00000 0.00253 0.00208 2.12153 A6 2.07673 -0.00055 0.00000 -0.00476 -0.00473 2.07200 A7 2.10794 -0.00054 0.00000 -0.00333 -0.00359 2.10435 A8 2.08268 -0.00029 0.00000 0.00552 0.00579 2.08846 A9 1.77471 0.00007 0.00000 -0.02113 -0.02173 1.75298 A10 1.69876 -0.00035 0.00000 -0.04341 -0.04370 1.65506 A11 1.99739 0.00088 0.00000 0.00290 0.00285 2.00024 A12 1.95932 -0.00026 0.00000 -0.00141 -0.00223 1.95709 A13 1.79510 0.00075 0.00000 0.01997 0.02008 1.81519 A14 1.44903 0.00067 0.00000 0.04164 0.04204 1.49107 A15 2.11000 -0.00060 0.00000 -0.00379 -0.00401 2.10599 A16 2.09146 0.00035 0.00000 -0.00369 -0.00368 2.08777 A17 1.73618 -0.00027 0.00000 0.00990 0.00961 1.74579 A18 1.61200 -0.00002 0.00000 0.01465 0.01466 1.62666 A19 2.00632 0.00019 0.00000 -0.00439 -0.00465 2.00167 A20 1.92130 0.00019 0.00000 0.03436 0.03420 1.95551 A21 1.83097 -0.00006 0.00000 -0.00815 -0.00798 1.82300 A22 1.54053 0.00009 0.00000 -0.02213 -0.02214 1.51839 A23 2.14471 -0.00010 0.00000 -0.00026 -0.00025 2.14445 A24 1.86046 -0.00007 0.00000 -0.00211 -0.00221 1.85825 A25 2.27787 0.00016 0.00000 0.00216 0.00218 2.28005 A26 2.14309 -0.00003 0.00000 0.00178 0.00161 2.14469 A27 1.85760 -0.00021 0.00000 -0.00092 -0.00081 1.85679 A28 2.28143 0.00026 0.00000 0.00014 -0.00003 2.28140 A29 1.93072 0.00004 0.00000 0.00140 0.00142 1.93214 A30 1.66627 0.00030 0.00000 0.00298 0.00289 1.66916 A31 1.93422 0.00012 0.00000 -0.02136 -0.02184 1.91238 A32 1.29533 0.00049 0.00000 0.02137 0.02186 1.31719 A33 1.98110 0.00014 0.00000 0.02869 0.02819 2.00930 A34 1.78322 -0.00061 0.00000 -0.04591 -0.04600 1.73722 A35 2.09173 -0.00014 0.00000 0.00043 0.00028 2.09201 A36 1.87740 0.00012 0.00000 0.00218 0.00241 1.87981 A37 2.20186 0.00007 0.00000 -0.00234 -0.00238 2.19948 A38 1.61969 0.00037 0.00000 0.03711 0.03694 1.65663 A39 1.87883 0.00006 0.00000 0.01963 0.01925 1.89808 A40 1.29198 0.00065 0.00000 0.02913 0.02925 1.32122 A41 1.66878 0.00018 0.00000 0.03133 0.03141 1.70019 A42 2.07376 -0.00047 0.00000 -0.03518 -0.03529 2.03846 A43 1.88310 0.00010 0.00000 -0.00112 -0.00143 1.88167 A44 2.09578 -0.00012 0.00000 -0.00379 -0.00374 2.09204 A45 2.20275 -0.00006 0.00000 -0.00354 -0.00343 2.19932 A46 3.15920 -0.00026 0.00000 -0.00614 -0.00614 3.15306 A47 3.15191 -0.00047 0.00000 -0.00061 -0.00061 3.15130 A48 3.15940 -0.00069 0.00000 -0.00385 -0.00385 3.15555 A49 3.12507 -0.00056 0.00000 -0.00009 -0.00009 3.12498 D1 -0.01036 0.00018 0.00000 0.00551 0.00548 -0.00488 D2 2.96687 -0.00037 0.00000 -0.02420 -0.02436 2.94251 D3 -2.94262 -0.00023 0.00000 -0.01209 -0.01199 -2.95461 D4 0.03461 -0.00078 0.00000 -0.04179 -0.04183 -0.00722 D5 2.68723 0.00112 0.00000 0.04880 0.04874 2.73596 D6 0.02562 0.00078 0.00000 0.03594 0.03583 0.06145 D7 -1.93142 -0.00006 0.00000 0.02342 0.02356 -1.90785 D8 -1.47693 0.00023 0.00000 0.01160 0.01148 -1.46545 D9 -0.66399 0.00161 0.00000 0.06677 0.06655 -0.59744 D10 2.95758 0.00127 0.00000 0.05391 0.05364 3.01123 D11 1.00055 0.00043 0.00000 0.04139 0.04138 1.04193 D12 1.45503 0.00073 0.00000 0.02956 0.02930 1.48433 D13 0.52686 0.00059 0.00000 0.05550 0.05560 0.58245 D14 -3.04260 0.00047 0.00000 0.02244 0.02256 -3.02003 D15 -1.06425 0.00036 0.00000 0.01773 0.01784 -1.04641 D16 -1.48307 0.00058 0.00000 0.00518 0.00528 -1.47779 D17 -2.77922 0.00005 0.00000 0.02604 0.02604 -2.75318 D18 -0.06549 -0.00008 0.00000 -0.00703 -0.00699 -0.07248 D19 1.91286 -0.00019 0.00000 -0.01173 -0.01171 1.90115 D20 1.49404 0.00003 0.00000 -0.02428 -0.02427 1.46976 D21 -2.74571 -0.00098 0.00000 -0.05700 -0.05708 -2.80279 D22 -0.80579 -0.00068 0.00000 -0.05861 -0.05857 -0.86436 D23 1.37203 -0.00098 0.00000 -0.06237 -0.06230 1.30973 D24 -2.97123 -0.00069 0.00000 -0.06399 -0.06379 -3.03502 D25 2.87489 -0.00025 0.00000 -0.01849 -0.01811 2.85677 D26 0.95890 -0.00050 0.00000 -0.03377 -0.03416 0.92474 D27 -1.23545 -0.00001 0.00000 -0.02138 -0.02109 -1.25654 D28 3.13174 -0.00026 0.00000 -0.03665 -0.03714 3.09461 D29 -2.99540 -0.00035 0.00000 -0.01222 -0.01230 -3.00770 D30 0.16299 -0.00001 0.00000 -0.00029 -0.00037 0.16261 D31 1.89426 0.00041 0.00000 -0.01470 -0.01514 1.87912 D32 1.61820 -0.00042 0.00000 -0.03735 -0.03707 1.58113 D33 -2.77297 0.00001 0.00000 0.00675 0.00671 -2.76626 D34 -0.09339 0.00014 0.00000 0.00661 0.00667 -0.08671 D35 -1.22878 0.00079 0.00000 -0.00148 -0.00191 -1.23068 D36 -1.50484 -0.00004 0.00000 -0.02413 -0.02384 -1.52868 D37 0.38718 0.00039 0.00000 0.01996 0.01994 0.40712 D38 3.06676 0.00051 0.00000 0.01983 0.01991 3.08667 D39 3.02028 -0.00066 0.00000 -0.02686 -0.02679 2.99349 D40 -0.16605 -0.00014 0.00000 -0.00579 -0.00574 -0.17179 D41 -1.80950 0.00000 0.00000 -0.02433 -0.02425 -1.83375 D42 -1.48263 -0.00016 0.00000 -0.03397 -0.03383 -1.51646 D43 0.10266 0.00021 0.00000 0.00972 0.00968 0.11233 D44 2.80335 0.00004 0.00000 -0.00821 -0.00816 2.79518 D45 1.28246 0.00057 0.00000 -0.00091 -0.00087 1.28159 D46 1.60933 0.00040 0.00000 -0.01055 -0.01045 1.59888 D47 -3.08856 0.00078 0.00000 0.03314 0.03306 -3.05551 D48 -0.38787 0.00061 0.00000 0.01521 0.01522 -0.37266 D49 -0.07773 -0.00022 0.00000 0.04290 0.04304 -0.03469 D50 -0.49684 0.00005 0.00000 0.03477 0.03493 -0.46191 D51 -1.80579 -0.00069 0.00000 -0.00547 -0.00530 -1.81109 D52 1.81118 -0.00050 0.00000 0.01389 0.01399 1.82517 D53 0.37714 -0.00014 0.00000 0.02817 0.02806 0.40520 D54 -0.04197 0.00013 0.00000 0.02005 0.01994 -0.02202 D55 -1.35092 -0.00061 0.00000 -0.02020 -0.02029 -1.37121 D56 2.26605 -0.00041 0.00000 -0.00084 -0.00100 2.26505 D57 1.72245 0.00022 0.00000 0.03850 0.03845 1.76090 D58 1.30334 0.00049 0.00000 0.03037 0.03034 1.33368 D59 -0.00561 -0.00025 0.00000 -0.00987 -0.00989 -0.01551 D60 -2.67182 -0.00005 0.00000 0.00949 0.00940 -2.66243 D61 -1.91849 0.00029 0.00000 0.03941 0.03944 -1.87905 D62 -2.33760 0.00056 0.00000 0.03129 0.03133 -2.30627 D63 2.63664 -0.00018 0.00000 -0.00895 -0.00890 2.62774 D64 -0.02957 0.00001 0.00000 0.01040 0.01039 -0.01919 Item Value Threshold Converged? Maximum Force 0.012067 0.000450 NO RMS Force 0.001506 0.000300 NO Maximum Displacement 0.186185 0.001800 NO RMS Displacement 0.036683 0.001200 NO Predicted change in Energy=-9.502385D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698836 -1.144065 0.479960 2 1 0 1.202944 -1.699913 1.245672 3 6 0 -0.684333 -1.132899 0.465940 4 1 0 -1.213042 -1.683998 1.218331 5 6 0 1.435470 -0.290991 -0.315005 6 1 0 1.082565 -0.011260 -1.287568 7 6 0 -1.391086 -0.262375 -0.337452 8 1 0 -1.008944 0.030218 -1.295183 9 6 0 -2.809995 -0.180957 -0.211804 10 7 0 -3.941882 -0.124680 -0.093049 11 6 0 2.851683 -0.222715 -0.154537 12 7 0 3.980305 -0.173257 -0.005485 13 6 0 1.159482 2.435871 -0.777024 14 6 0 -1.131429 2.465585 -0.722846 15 8 0 0.001502 2.774066 -1.472718 16 8 0 -2.225882 2.795671 -1.043120 17 8 0 2.246712 2.725544 -1.156084 18 6 0 0.721620 1.656261 0.421328 19 1 0 1.362636 1.581543 1.268656 20 6 0 -0.658031 1.663712 0.445659 21 1 0 -1.269633 1.579274 1.313814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072104 0.000000 3 C 1.383285 2.119269 0.000000 4 H 2.119433 2.416193 1.072071 0.000000 5 C 1.379251 2.115382 2.410861 3.362470 0.000000 6 H 2.134162 3.046858 2.730347 3.787796 1.071760 7 C 2.411081 3.361813 1.379402 2.114988 2.826790 8 H 2.728843 3.787049 2.135361 3.049253 2.653127 9 C 3.703783 4.531572 2.425690 2.618144 4.248145 10 N 4.785787 5.544616 3.455518 3.405549 5.384500 11 C 2.426153 2.619358 3.703624 4.532339 1.426909 12 N 3.456322 3.407316 4.785603 5.545351 2.566291 13 C 3.822060 4.604117 4.204846 5.155932 2.779462 14 C 4.222107 5.164855 3.816045 4.581907 3.788670 15 O 4.432942 5.371181 4.415104 5.347074 3.576470 16 O 5.137633 6.099647 4.481886 5.119321 4.843876 17 O 4.477325 5.142232 5.109753 6.087020 3.234967 18 C 2.801033 3.489286 3.123797 3.941505 2.200808 19 H 2.914037 3.285419 3.493226 4.159376 2.453502 20 C 3.118634 3.926476 2.796808 3.480262 2.963481 21 H 3.462190 4.107474 2.901267 3.265160 3.669949 6 7 8 9 10 6 H 0.000000 7 C 2.661715 0.000000 8 H 2.091935 1.071864 0.000000 9 C 4.042041 1.426787 2.112366 0.000000 10 N 5.165735 2.566175 3.173522 1.139490 0.000000 11 C 2.111457 4.246895 4.033545 5.662121 6.794550 12 N 3.172834 5.382377 5.157260 6.793438 7.922820 13 C 2.501004 3.738870 3.279897 4.787903 5.748752 14 C 3.369784 2.767258 2.504713 3.175364 3.873598 15 O 2.993497 3.528186 2.929372 4.269260 5.084927 16 O 4.345624 3.247537 3.031865 3.145249 3.517917 17 O 2.977016 4.778221 4.228881 5.908444 6.895834 18 C 2.414795 2.953038 2.930065 4.030947 5.018425 19 H 3.024854 3.682743 3.821554 4.765398 5.736144 20 C 2.973094 2.204640 2.412877 2.909641 3.777860 21 H 3.850951 2.476509 3.045390 2.792605 3.467512 11 12 13 14 15 11 C 0.000000 12 N 1.139496 0.000000 13 C 3.212337 3.919166 0.000000 14 C 4.838916 5.797234 2.291744 0.000000 15 O 4.340717 5.164335 1.392582 1.393198 0.000000 16 O 5.973433 6.957584 3.414814 1.187165 2.268537 17 O 3.171958 3.568231 1.187294 3.415716 2.267947 18 C 2.898160 3.761427 1.495179 2.323345 2.314188 19 H 2.738263 3.399257 2.226197 3.311792 3.284803 20 C 4.029507 5.009206 2.322614 1.494159 2.312583 21 H 4.731644 5.689794 3.317523 2.225450 3.287563 16 17 18 19 20 16 O 0.000000 17 O 4.474571 0.000000 18 C 3.482906 2.440799 0.000000 19 H 4.438004 2.823065 1.065105 0.000000 20 C 2.440482 3.482902 1.379886 2.183385 0.000000 21 H 2.819428 4.447360 2.183471 2.632657 1.065307 21 21 H 0.000000 Stoichiometry C10H6N2O3 Framework group C1[X(C10H6N2O3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.728831 -2.177069 0.077179 2 1 0 1.249484 -2.940754 0.620422 3 6 0 -0.654344 -2.191637 0.067646 4 1 0 -1.166460 -2.968665 0.599905 5 6 0 1.442403 -1.096246 -0.397131 6 1 0 1.077059 -0.523093 -1.225798 7 6 0 -1.384240 -1.122551 -0.408860 8 1 0 -1.014863 -0.526287 -1.219368 9 6 0 -2.803588 -1.116888 -0.263469 10 7 0 -3.935519 -1.126591 -0.132791 11 6 0 2.858036 -1.053487 -0.223275 12 7 0 3.986445 -1.030979 -0.066316 13 6 0 1.107946 1.626065 0.052947 14 6 0 -1.182658 1.587375 0.113997 15 8 0 -0.061523 2.147178 -0.494836 16 8 0 -2.285806 1.980103 -0.081423 17 8 0 2.186384 2.046522 -0.211352 18 6 0 0.694430 0.489930 0.932584 19 1 0 1.342780 0.157505 1.709491 20 6 0 -0.684884 0.459453 0.958108 21 1 0 -1.288518 0.084186 1.751631 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9433728 0.5349015 0.3618380 Standard basis: 3-21G (6D, 7F) There are 147 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 147 basis functions, 243 primitive gaussians, 147 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 915.7738215606 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 147 RedAO= T NBF= 147 NBsUse= 147 1.00D-06 NBFU= 147 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=60876700. SCF Done: E(RHF) = -711.541212352 A.U. after 15 cycles Convg = 0.5315D-08 -V/T = 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000080384 -0.000030258 -0.000069729 2 1 -0.000016901 0.000068931 0.000102034 3 6 -0.000012143 0.000146470 -0.000071395 4 1 -0.000004463 -0.000015836 0.000017171 5 6 -0.000607320 -0.000220004 -0.000422892 6 1 -0.000095257 0.000167250 0.000104741 7 6 0.000568486 -0.000064473 0.000173104 8 1 0.000022725 0.000005021 0.000063697 9 6 -0.000495834 0.000067760 -0.000003873 10 7 -0.000034188 0.000008636 0.000037360 11 6 0.000467260 0.000122841 0.000059420 12 7 0.000079623 -0.000022885 -0.000026664 13 6 0.000355518 -0.000068922 -0.000210932 14 6 -0.000339585 0.000180675 -0.000289516 15 8 -0.000034869 -0.000046875 0.000041682 16 8 0.000566524 -0.000173526 0.000149088 17 8 -0.000459728 -0.000125736 0.000224766 18 6 -0.000097973 0.000225908 0.000249702 19 1 -0.000042048 -0.000004325 0.000073720 20 6 0.000112952 -0.000093781 0.000018525 21 1 -0.000013163 -0.000126871 -0.000220008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000607320 RMS 0.000212277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000610686 RMS 0.000110231 Search for a saddle point. Step number 35 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 16 17 18 19 20 22 23 24 25 26 27 28 29 30 31 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05383 0.00134 0.00643 0.01067 0.01303 Eigenvalues --- 0.01472 0.01594 0.01718 0.01771 0.02122 Eigenvalues --- 0.02245 0.02436 0.02846 0.03271 0.03643 Eigenvalues --- 0.03798 0.04457 0.04989 0.05073 0.07194 Eigenvalues --- 0.07240 0.08168 0.09148 0.09199 0.10021 Eigenvalues --- 0.10606 0.11119 0.11453 0.11671 0.14690 Eigenvalues --- 0.15345 0.15646 0.15705 0.16075 0.18649 Eigenvalues --- 0.19622 0.21371 0.23321 0.26433 0.28428 Eigenvalues --- 0.29910 0.30189 0.32197 0.34662 0.35278 Eigenvalues --- 0.35809 0.38481 0.40193 0.40421 0.41182 Eigenvalues --- 0.47662 0.49951 0.51391 0.64440 0.72460 Eigenvalues --- 1.44165 1.44247 Eigenvectors required to have negative eigenvalues: R13 R8 R14 R9 D17 1 0.45742 0.44438 0.26598 0.24375 -0.18483 D5 A20 D13 A12 R10 1 0.17930 -0.17681 -0.17062 -0.16104 0.15727 RFO step: Lambda0=7.559616938D-08 Lambda=-5.94766370D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02663976 RMS(Int)= 0.00027141 Iteration 2 RMS(Cart)= 0.00041843 RMS(Int)= 0.00008401 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008401 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02598 0.00003 0.00000 0.00002 0.00002 2.02600 R2 2.61403 0.00000 0.00000 0.00004 0.00013 2.61416 R3 2.60641 -0.00003 0.00000 -0.00015 -0.00010 2.60631 R4 2.02592 0.00002 0.00000 0.00007 0.00007 2.02599 R5 2.60669 -0.00013 0.00000 -0.00063 -0.00059 2.60610 R6 2.02533 -0.00008 0.00000 -0.00010 -0.00003 2.02530 R7 2.69647 0.00055 0.00000 0.00125 0.00125 2.69772 R8 4.15893 -0.00002 0.00000 0.00159 0.00137 4.16029 R9 4.63645 0.00010 0.00000 0.02220 0.02226 4.65871 R10 4.56330 -0.00008 0.00000 -0.00498 -0.00494 4.55836 R11 2.02553 0.00000 0.00000 -0.00024 -0.00020 2.02533 R12 2.69624 0.00053 0.00000 0.00187 0.00187 2.69810 R13 4.16617 -0.00004 0.00000 -0.00717 -0.00736 4.15881 R14 4.67992 -0.00016 0.00000 -0.02779 -0.02772 4.65221 R15 4.55968 -0.00003 0.00000 -0.00021 -0.00017 4.55951 R16 2.15332 0.00004 0.00000 0.00003 0.00003 2.15335 R17 2.15333 0.00007 0.00000 0.00002 0.00002 2.15336 R18 2.63160 -0.00012 0.00000 0.00035 0.00036 2.63196 R19 2.24366 -0.00052 0.00000 -0.00070 -0.00070 2.24296 R20 2.82548 -0.00014 0.00000 -0.00143 -0.00143 2.82405 R21 2.63276 -0.00014 0.00000 -0.00108 -0.00107 2.63169 R22 2.24342 -0.00061 0.00000 -0.00054 -0.00054 2.24287 R23 2.82355 0.00006 0.00000 0.00133 0.00132 2.82487 R24 2.01276 -0.00002 0.00000 -0.00012 -0.00005 2.01271 R25 2.60761 -0.00022 0.00000 -0.00026 -0.00037 2.60724 R26 2.01314 -0.00010 0.00000 -0.00062 -0.00057 2.01257 A1 2.07326 0.00000 0.00000 0.00049 0.00049 2.07376 A2 2.07282 0.00003 0.00000 0.00001 0.00003 2.07285 A3 2.12140 -0.00002 0.00000 -0.00093 -0.00098 2.12042 A4 2.07358 0.00001 0.00000 0.00030 0.00032 2.07390 A5 2.12153 -0.00003 0.00000 -0.00138 -0.00145 2.12009 A6 2.07200 0.00002 0.00000 0.00120 0.00124 2.07324 A7 2.10435 -0.00001 0.00000 0.00108 0.00113 2.10549 A8 2.08846 0.00003 0.00000 0.00003 0.00009 2.08856 A9 1.75298 -0.00003 0.00000 -0.00430 -0.00454 1.74844 A10 1.65506 -0.00007 0.00000 -0.01701 -0.01707 1.63799 A11 2.00024 0.00002 0.00000 0.00077 0.00068 2.00092 A12 1.95709 -0.00001 0.00000 -0.00041 -0.00060 1.95649 A13 1.81519 -0.00004 0.00000 0.00376 0.00381 1.81899 A14 1.49107 0.00001 0.00000 0.01494 0.01505 1.50611 A15 2.10599 -0.00004 0.00000 -0.00115 -0.00113 2.10486 A16 2.08777 0.00006 0.00000 0.00079 0.00087 2.08864 A17 1.74579 -0.00001 0.00000 0.00371 0.00350 1.74930 A18 1.62666 0.00002 0.00000 0.01471 0.01468 1.64134 A19 2.00167 0.00000 0.00000 -0.00068 -0.00076 2.00091 A20 1.95551 0.00000 0.00000 0.00215 0.00200 1.95751 A21 1.82300 -0.00005 0.00000 -0.00504 -0.00498 1.81801 A22 1.51839 -0.00004 0.00000 -0.01576 -0.01568 1.50271 A23 2.14445 0.00003 0.00000 0.00019 0.00021 2.14466 A24 1.85825 0.00006 0.00000 -0.00068 -0.00072 1.85753 A25 2.28005 -0.00009 0.00000 0.00057 0.00059 2.28064 A26 2.14469 -0.00004 0.00000 -0.00007 -0.00004 2.14465 A27 1.85679 0.00005 0.00000 0.00084 0.00079 1.85758 A28 2.28140 -0.00001 0.00000 -0.00087 -0.00085 2.28055 A29 1.93214 -0.00007 0.00000 -0.00002 -0.00002 1.93212 A30 1.66916 -0.00013 0.00000 -0.00986 -0.00984 1.65932 A31 1.91238 -0.00002 0.00000 -0.00796 -0.00822 1.90416 A32 1.31719 -0.00008 0.00000 -0.00071 -0.00053 1.31665 A33 2.00930 0.00008 0.00000 0.01724 0.01718 2.02647 A34 1.73722 -0.00006 0.00000 -0.02175 -0.02186 1.71536 A35 2.09201 0.00002 0.00000 0.00070 0.00067 2.09269 A36 1.87981 0.00005 0.00000 0.00118 0.00115 1.88095 A37 2.19948 -0.00003 0.00000 0.00034 0.00042 2.19990 A38 1.65663 0.00001 0.00000 0.00474 0.00477 1.66140 A39 1.89808 0.00003 0.00000 0.00804 0.00780 1.90588 A40 1.32122 0.00000 0.00000 -0.00446 -0.00431 1.31691 A41 1.70019 0.00001 0.00000 0.01952 0.01942 1.71961 A42 2.03846 -0.00005 0.00000 -0.01581 -0.01587 2.02260 A43 1.88167 -0.00008 0.00000 -0.00115 -0.00115 1.88051 A44 2.09204 0.00003 0.00000 0.00049 0.00045 2.09249 A45 2.19932 0.00005 0.00000 0.00088 0.00095 2.20027 A46 3.15306 0.00000 0.00000 -0.00053 -0.00053 3.15253 A47 3.15130 0.00003 0.00000 0.00141 0.00141 3.15271 A48 3.15555 0.00007 0.00000 0.00169 0.00169 3.15723 A49 3.12498 0.00009 0.00000 0.00197 0.00197 3.12696 D1 -0.00488 -0.00002 0.00000 0.00533 0.00532 0.00045 D2 2.94251 0.00000 0.00000 0.00622 0.00615 2.94866 D3 -2.95461 0.00001 0.00000 0.00798 0.00804 -2.94656 D4 -0.00722 0.00003 0.00000 0.00887 0.00887 0.00165 D5 2.73596 0.00010 0.00000 0.01281 0.01284 2.74881 D6 0.06145 0.00000 0.00000 0.00802 0.00799 0.06944 D7 -1.90785 0.00006 0.00000 0.00637 0.00641 -1.90145 D8 -1.46545 0.00003 0.00000 0.00044 0.00032 -1.46513 D9 -0.59744 0.00007 0.00000 0.01021 0.01017 -0.58727 D10 3.01123 -0.00003 0.00000 0.00542 0.00532 3.01654 D11 1.04193 0.00003 0.00000 0.00377 0.00374 1.04566 D12 1.48433 0.00000 0.00000 -0.00216 -0.00235 1.48198 D13 0.58245 -0.00004 0.00000 0.00610 0.00614 0.58859 D14 -3.02003 0.00000 0.00000 0.00335 0.00343 -3.01660 D15 -1.04641 -0.00003 0.00000 0.00007 0.00010 -1.04630 D16 -1.47779 -0.00003 0.00000 -0.00642 -0.00626 -1.48405 D17 -2.75318 -0.00002 0.00000 0.00689 0.00687 -2.74631 D18 -0.07248 0.00003 0.00000 0.00414 0.00416 -0.06832 D19 1.90115 -0.00001 0.00000 0.00086 0.00083 1.90198 D20 1.46976 -0.00001 0.00000 -0.00562 -0.00553 1.46423 D21 -2.80279 -0.00010 0.00000 -0.03113 -0.03111 -2.83390 D22 -0.86436 -0.00010 0.00000 -0.03591 -0.03584 -0.90019 D23 1.30973 -0.00010 0.00000 -0.03080 -0.03076 1.27897 D24 -3.03502 -0.00010 0.00000 -0.03558 -0.03549 -3.07051 D25 2.85677 -0.00009 0.00000 -0.02907 -0.02913 2.82765 D26 0.92474 -0.00001 0.00000 -0.03147 -0.03155 0.89319 D27 -1.25654 -0.00004 0.00000 -0.02856 -0.02861 -1.28515 D28 3.09461 0.00003 0.00000 -0.03096 -0.03103 3.06357 D29 -3.00770 -0.00003 0.00000 0.00832 0.00821 -2.99949 D30 0.16261 -0.00002 0.00000 0.00557 0.00549 0.16810 D31 1.87912 -0.00002 0.00000 -0.02638 -0.02658 1.85254 D32 1.58113 -0.00006 0.00000 -0.03813 -0.03817 1.54296 D33 -2.76626 -0.00002 0.00000 -0.01863 -0.01865 -2.78491 D34 -0.08671 0.00004 0.00000 -0.01428 -0.01424 -0.10095 D35 -1.23068 -0.00003 0.00000 -0.02941 -0.02958 -1.26027 D36 -1.52868 -0.00007 0.00000 -0.04116 -0.04117 -1.56985 D37 0.40712 -0.00002 0.00000 -0.02166 -0.02165 0.38547 D38 3.08667 0.00004 0.00000 -0.01731 -0.01724 3.06943 D39 2.99349 0.00002 0.00000 0.00820 0.00831 3.00180 D40 -0.17179 0.00000 0.00000 0.00445 0.00453 -0.16727 D41 -1.83375 0.00001 0.00000 -0.02381 -0.02361 -1.85737 D42 -1.51646 0.00000 0.00000 -0.03356 -0.03354 -1.55000 D43 0.11233 0.00003 0.00000 -0.01364 -0.01368 0.09866 D44 2.79518 0.00006 0.00000 -0.01301 -0.01299 2.78220 D45 1.28159 -0.00001 0.00000 -0.02796 -0.02778 1.25381 D46 1.59888 -0.00002 0.00000 -0.03771 -0.03771 1.56117 D47 -3.05551 0.00001 0.00000 -0.01778 -0.01785 -3.07335 D48 -0.37266 0.00003 0.00000 -0.01715 -0.01716 -0.38981 D49 -0.03469 0.00009 0.00000 0.03893 0.03893 0.00424 D50 -0.46191 0.00009 0.00000 0.03195 0.03204 -0.42987 D51 -1.81109 0.00009 0.00000 0.03085 0.03089 -1.78020 D52 1.82517 0.00008 0.00000 0.03035 0.03037 1.85554 D53 0.40520 0.00005 0.00000 0.03192 0.03180 0.43699 D54 -0.02202 0.00006 0.00000 0.02494 0.02490 0.00288 D55 -1.37121 0.00006 0.00000 0.02384 0.02376 -1.34745 D56 2.26505 0.00004 0.00000 0.02334 0.02323 2.28829 D57 1.76090 -0.00005 0.00000 0.02498 0.02494 1.78583 D58 1.33368 -0.00005 0.00000 0.01800 0.01804 1.35172 D59 -0.01551 -0.00004 0.00000 0.01690 0.01690 0.00139 D60 -2.66243 -0.00006 0.00000 0.01640 0.01637 -2.64606 D61 -1.87905 0.00003 0.00000 0.02982 0.02980 -1.84924 D62 -2.30627 0.00003 0.00000 0.02284 0.02291 -2.28335 D63 2.62774 0.00004 0.00000 0.02174 0.02176 2.64950 D64 -0.01919 0.00002 0.00000 0.02124 0.02124 0.00206 Item Value Threshold Converged? Maximum Force 0.000611 0.000450 NO RMS Force 0.000110 0.000300 YES Maximum Displacement 0.126128 0.001800 NO RMS Displacement 0.026654 0.001200 NO Predicted change in Energy=-3.076365D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.700374 -1.141416 0.473619 2 1 0 1.214076 -1.696863 1.233234 3 6 0 -0.682957 -1.133418 0.473846 4 1 0 -1.202928 -1.682503 1.233814 5 6 0 1.425669 -0.283040 -0.325961 6 1 0 1.057872 0.007411 -1.289807 7 6 0 -1.398096 -0.267923 -0.327020 8 1 0 -1.027037 0.015248 -1.291794 9 6 0 -2.816425 -0.183581 -0.186403 10 7 0 -3.946605 -0.123432 -0.053952 11 6 0 2.844694 -0.215719 -0.185247 12 7 0 3.975655 -0.169737 -0.053756 13 6 0 1.178788 2.441988 -0.744361 14 6 0 -1.112575 2.454077 -0.754080 15 8 0 0.037786 2.769838 -1.472677 16 8 0 -2.200681 2.767838 -1.109407 17 8 0 2.272957 2.746245 -1.089340 18 6 0 0.713883 1.655116 0.438009 19 1 0 1.337072 1.570068 1.297542 20 6 0 -0.665776 1.663183 0.433125 21 1 0 -1.296249 1.587255 1.288098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072112 0.000000 3 C 1.383354 2.119641 0.000000 4 H 2.119724 2.417047 1.072109 0.000000 5 C 1.379200 2.115362 2.410216 3.361685 0.000000 6 H 2.134779 3.048718 2.728085 3.786250 1.071744 7 C 2.409894 3.361503 1.379090 2.115497 2.823807 8 H 2.727363 3.785457 2.134317 3.048278 2.652844 9 C 3.704180 4.533247 2.426892 2.620526 4.245554 10 N 4.786338 5.546635 3.456883 3.408343 5.381524 11 C 2.426753 2.620074 3.704173 4.533038 1.427573 12 N 3.456841 3.408045 4.786409 5.546532 2.566975 13 C 3.814858 4.587179 4.211134 5.157245 2.767993 14 C 4.209703 5.156842 3.816083 4.590335 3.757363 15 O 4.418711 5.353226 4.420840 5.356100 3.544184 16 O 5.119019 6.089506 4.475485 5.127546 4.803339 17 O 4.475463 5.124137 5.121793 6.090372 3.236852 18 C 2.796792 3.481141 3.119033 3.930289 2.201531 19 H 2.904545 3.269878 3.473879 4.127334 2.465283 20 C 3.119901 3.932420 2.796950 3.481846 2.956035 21 H 3.477862 4.134026 2.905373 3.271539 3.675871 6 7 8 9 10 6 H 0.000000 7 C 2.652272 0.000000 8 H 2.084925 1.071756 0.000000 9 C 4.032884 1.427775 2.112659 0.000000 10 N 5.156476 2.567166 3.174171 1.139504 0.000000 11 C 2.112481 4.245480 4.033373 5.661210 6.793195 12 N 3.173746 5.381591 5.156926 6.793389 7.922395 13 C 2.497858 3.762729 3.324818 4.813175 5.773015 14 C 3.314215 2.770052 2.498867 3.191018 3.894285 15 O 2.950428 3.549969 2.958772 4.303917 5.124369 16 O 4.274420 3.236065 2.997908 3.153085 3.538598 17 O 3.002970 4.810715 4.288274 5.941463 6.927483 18 C 2.412180 2.956993 2.951642 4.029115 5.012525 19 H 3.035495 3.674039 3.835511 4.746464 5.710668 20 C 2.946361 2.200747 2.412788 2.901662 3.767370 21 H 3.831891 2.461841 3.033072 2.760606 3.428109 11 12 13 14 15 11 C 0.000000 12 N 1.139507 0.000000 13 C 3.186104 3.888509 0.000000 14 C 4.807428 5.767576 2.291416 0.000000 15 O 4.295319 5.114807 1.392773 1.392630 0.000000 16 O 5.933928 6.920323 3.414711 1.186878 2.267753 17 O 3.149206 3.531935 1.186924 3.414614 2.267927 18 C 2.903245 3.769758 1.494424 2.322792 2.313100 19 H 2.767783 3.437302 2.225908 3.315328 3.286595 20 C 4.029399 5.013934 2.322806 1.494857 2.313389 21 H 4.750670 5.716691 3.314705 2.226119 3.286340 16 17 18 19 20 16 O 0.000000 17 O 4.473736 0.000000 18 C 3.482432 2.440096 0.000000 19 H 4.443395 2.820723 1.065080 0.000000 20 C 2.440410 3.482395 1.379691 2.183412 0.000000 21 H 2.821313 4.442376 2.183549 2.633394 1.065007 21 21 H 0.000000 Stoichiometry C10H6N2O3 Framework group C1[X(C10H6N2O3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.687410 -2.184557 0.072944 2 1 0 1.203874 -2.954791 0.610931 3 6 0 -0.695942 -2.182851 0.074570 4 1 0 -1.213169 -2.951506 0.614072 5 6 0 1.408629 -1.109698 -0.403200 6 1 0 1.039078 -0.522974 -1.220405 7 6 0 -1.415176 -1.106864 -0.401713 8 1 0 -1.045846 -0.523632 -1.221528 9 6 0 -2.833772 -1.078795 -0.242525 10 7 0 -3.964124 -1.069742 -0.098683 11 6 0 2.827432 -1.085895 -0.247017 12 7 0 3.958260 -1.080472 -0.106746 13 6 0 1.149986 1.602123 0.087632 14 6 0 -1.141413 1.607138 0.080404 15 8 0 0.007208 2.144341 -0.495356 16 8 0 -2.231032 2.014890 -0.154431 17 8 0 2.242669 2.006645 -0.138632 18 6 0 0.689062 0.471412 0.949226 19 1 0 1.313075 0.113920 1.734848 20 6 0 -0.690621 0.474861 0.946045 21 1 0 -1.320300 0.122236 1.729244 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9459021 0.5350496 0.3622518 Standard basis: 3-21G (6D, 7F) There are 147 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 147 basis functions, 243 primitive gaussians, 147 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 916.1709123284 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 147 RedAO= T NBF= 147 NBsUse= 147 1.00D-06 NBFU= 147 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=60876700. SCF Done: E(RHF) = -711.541236413 A.U. after 14 cycles Convg = 0.2173D-08 -V/T = 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000092363 -0.000012168 0.000084685 2 1 0.000008100 -0.000019342 -0.000033513 3 6 0.000149672 -0.000124947 -0.000016680 4 1 -0.000001206 -0.000001900 -0.000017636 5 6 0.000090882 0.000039848 0.000073190 6 1 0.000024428 -0.000081760 -0.000002766 7 6 -0.000270463 0.000047584 -0.000077246 8 1 -0.000051868 -0.000018331 0.000017591 9 6 0.000140255 -0.000020143 0.000033813 10 7 0.000007128 -0.000007528 -0.000024155 11 6 0.000018543 -0.000065370 -0.000037190 12 7 -0.000027772 0.000008450 0.000024474 13 6 0.000014770 0.000193532 0.000068266 14 6 0.000074434 -0.000121397 0.000103312 15 8 0.000044608 -0.000013461 -0.000074851 16 8 -0.000146016 0.000100878 -0.000012726 17 8 0.000040060 0.000028479 -0.000037927 18 6 0.000063627 -0.000088253 -0.000016422 19 1 0.000027802 0.000022591 -0.000003463 20 6 -0.000111286 0.000061580 -0.000142119 21 1 -0.000003334 0.000071656 0.000091363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000270463 RMS 0.000076886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000164288 RMS 0.000041059 Search for a saddle point. Step number 36 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 16 17 18 19 20 22 23 24 25 26 27 29 30 31 33 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05385 0.00148 0.00635 0.01104 0.01314 Eigenvalues --- 0.01479 0.01580 0.01736 0.01763 0.02118 Eigenvalues --- 0.02278 0.02462 0.02827 0.03326 0.03689 Eigenvalues --- 0.03807 0.04485 0.04992 0.05054 0.07191 Eigenvalues --- 0.07259 0.08143 0.09157 0.09234 0.10016 Eigenvalues --- 0.10596 0.11128 0.11463 0.11679 0.14723 Eigenvalues --- 0.15337 0.15650 0.15698 0.16082 0.18713 Eigenvalues --- 0.19627 0.21389 0.23312 0.26436 0.28426 Eigenvalues --- 0.29924 0.30202 0.32240 0.34725 0.35280 Eigenvalues --- 0.36073 0.38841 0.40192 0.40435 0.41174 Eigenvalues --- 0.47683 0.49963 0.51485 0.64478 0.72625 Eigenvalues --- 1.44167 1.44248 Eigenvectors required to have negative eigenvalues: R13 R8 R14 R9 D17 1 -0.45697 -0.44676 -0.26737 -0.24434 0.18484 A20 D5 D13 R10 A12 1 0.17754 -0.17605 0.17109 -0.16193 0.15913 RFO step: Lambda0=5.112400087D-12 Lambda=-3.06792958D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00309999 RMS(Int)= 0.00000380 Iteration 2 RMS(Cart)= 0.00000551 RMS(Int)= 0.00000113 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02600 -0.00001 0.00000 -0.00001 -0.00001 2.02599 R2 2.61416 -0.00003 0.00000 -0.00019 -0.00019 2.61397 R3 2.60631 0.00005 0.00000 0.00011 0.00011 2.60642 R4 2.02599 -0.00001 0.00000 0.00000 0.00000 2.02599 R5 2.60610 0.00014 0.00000 0.00033 0.00033 2.60644 R6 2.02530 0.00000 0.00000 -0.00002 -0.00002 2.02528 R7 2.69772 -0.00001 0.00000 0.00001 0.00001 2.69773 R8 4.16029 0.00006 0.00000 0.00062 0.00061 4.16090 R9 4.65871 0.00001 0.00000 -0.00178 -0.00178 4.65693 R10 4.55836 0.00004 0.00000 0.00136 0.00136 4.55972 R11 2.02533 -0.00003 0.00000 -0.00006 -0.00006 2.02527 R12 2.69810 -0.00015 0.00000 -0.00045 -0.00045 2.69765 R13 4.15881 0.00004 0.00000 0.00167 0.00167 4.16048 R14 4.65221 0.00007 0.00000 0.00468 0.00468 4.65689 R15 4.55951 0.00000 0.00000 0.00018 0.00018 4.55968 R16 2.15335 -0.00001 0.00000 0.00000 0.00000 2.15335 R17 2.15336 -0.00002 0.00000 -0.00001 -0.00001 2.15335 R18 2.63196 0.00005 0.00000 0.00009 0.00009 2.63205 R19 2.24296 0.00006 0.00000 0.00001 0.00001 2.24297 R20 2.82405 0.00011 0.00000 0.00053 0.00053 2.82458 R21 2.63169 0.00010 0.00000 0.00034 0.00034 2.63202 R22 2.24287 0.00016 0.00000 0.00014 0.00014 2.24302 R23 2.82487 -0.00005 0.00000 -0.00036 -0.00036 2.82451 R24 2.01271 0.00002 0.00000 0.00007 0.00007 2.01278 R25 2.60724 0.00016 0.00000 0.00027 0.00027 2.60751 R26 2.01257 0.00005 0.00000 0.00024 0.00024 2.01281 A1 2.07376 0.00000 0.00000 -0.00009 -0.00009 2.07367 A2 2.07285 -0.00001 0.00000 -0.00008 -0.00008 2.07277 A3 2.12042 0.00001 0.00000 0.00032 0.00032 2.12074 A4 2.07390 -0.00002 0.00000 -0.00023 -0.00022 2.07367 A5 2.12009 0.00005 0.00000 0.00065 0.00064 2.12073 A6 2.07324 -0.00003 0.00000 -0.00048 -0.00048 2.07276 A7 2.10549 -0.00001 0.00000 -0.00034 -0.00034 2.10514 A8 2.08856 -0.00002 0.00000 -0.00011 -0.00011 2.08844 A9 1.74844 0.00002 0.00000 0.00076 0.00075 1.74919 A10 1.63799 0.00004 0.00000 0.00231 0.00231 1.64029 A11 2.00092 0.00001 0.00000 0.00003 0.00002 2.00095 A12 1.95649 -0.00001 0.00000 0.00008 0.00008 1.95657 A13 1.81899 0.00004 0.00000 -0.00026 -0.00026 1.81874 A14 1.50611 0.00002 0.00000 -0.00160 -0.00160 1.50451 A15 2.10486 0.00002 0.00000 0.00025 0.00025 2.10511 A16 2.08864 -0.00001 0.00000 -0.00025 -0.00025 2.08839 A17 1.74930 0.00000 0.00000 -0.00005 -0.00005 1.74925 A18 1.64134 0.00001 0.00000 -0.00104 -0.00105 1.64030 A19 2.00091 -0.00002 0.00000 0.00005 0.00005 2.00096 A20 1.95751 -0.00001 0.00000 -0.00073 -0.00073 1.95678 A21 1.81801 0.00003 0.00000 0.00066 0.00066 1.81867 A22 1.50271 0.00002 0.00000 0.00174 0.00174 1.50446 A23 2.14466 -0.00002 0.00000 -0.00001 -0.00001 2.14465 A24 1.85753 -0.00002 0.00000 -0.00002 -0.00002 1.85751 A25 2.28064 0.00004 0.00000 0.00002 0.00002 2.28066 A26 2.14465 0.00000 0.00000 -0.00001 -0.00001 2.14464 A27 1.85758 0.00000 0.00000 -0.00002 -0.00002 1.85756 A28 2.28055 0.00000 0.00000 0.00007 0.00007 2.28062 A29 1.93212 0.00002 0.00000 -0.00013 -0.00013 1.93199 A30 1.65932 0.00008 0.00000 0.00212 0.00212 1.66144 A31 1.90416 0.00001 0.00000 0.00095 0.00094 1.90511 A32 1.31665 0.00007 0.00000 0.00109 0.00110 1.31775 A33 2.02647 -0.00004 0.00000 -0.00203 -0.00203 2.02445 A34 1.71536 0.00002 0.00000 0.00259 0.00259 1.71795 A35 2.09269 -0.00002 0.00000 -0.00044 -0.00044 2.09225 A36 1.88095 -0.00003 0.00000 -0.00024 -0.00024 1.88071 A37 2.19990 0.00002 0.00000 -0.00005 -0.00005 2.19985 A38 1.66140 0.00002 0.00000 -0.00010 -0.00010 1.66130 A39 1.90588 0.00000 0.00000 -0.00064 -0.00064 1.90523 A40 1.31691 0.00001 0.00000 0.00073 0.00073 1.31764 A41 1.71961 0.00003 0.00000 -0.00160 -0.00160 1.71801 A42 2.02260 -0.00001 0.00000 0.00204 0.00204 2.02464 A43 1.88051 0.00002 0.00000 0.00018 0.00018 1.88069 A44 2.09249 -0.00001 0.00000 -0.00024 -0.00024 2.09224 A45 2.20027 -0.00003 0.00000 -0.00050 -0.00050 2.19977 A46 3.15253 0.00000 0.00000 -0.00003 -0.00003 3.15251 A47 3.15271 0.00000 0.00000 -0.00021 -0.00021 3.15250 A48 3.15723 -0.00005 0.00000 -0.00047 -0.00047 3.15676 A49 3.12696 -0.00006 0.00000 -0.00063 -0.00063 3.12633 D1 0.00045 0.00001 0.00000 -0.00047 -0.00047 -0.00002 D2 2.94866 -0.00001 0.00000 -0.00086 -0.00086 2.94779 D3 -2.94656 0.00000 0.00000 -0.00133 -0.00133 -2.94789 D4 0.00165 -0.00002 0.00000 -0.00173 -0.00173 -0.00008 D5 2.74881 -0.00003 0.00000 -0.00219 -0.00219 2.74662 D6 0.06944 0.00002 0.00000 -0.00113 -0.00113 0.06831 D7 -1.90145 -0.00003 0.00000 -0.00128 -0.00128 -1.90273 D8 -1.46513 -0.00002 0.00000 -0.00059 -0.00059 -1.46572 D9 -0.58727 -0.00002 0.00000 -0.00133 -0.00133 -0.58860 D10 3.01654 0.00003 0.00000 -0.00027 -0.00027 3.01628 D11 1.04566 -0.00002 0.00000 -0.00042 -0.00042 1.04524 D12 1.48198 -0.00001 0.00000 0.00027 0.00027 1.48225 D13 0.58859 0.00003 0.00000 0.00026 0.00026 0.58885 D14 -3.01660 0.00001 0.00000 0.00040 0.00040 -3.01621 D15 -1.04630 0.00004 0.00000 0.00107 0.00107 -1.04524 D16 -1.48405 0.00003 0.00000 0.00180 0.00180 -1.48225 D17 -2.74631 0.00001 0.00000 -0.00011 -0.00011 -2.74642 D18 -0.06832 -0.00001 0.00000 0.00003 0.00003 -0.06829 D19 1.90198 0.00002 0.00000 0.00070 0.00070 1.90268 D20 1.46423 0.00001 0.00000 0.00143 0.00143 1.46566 D21 -2.83390 0.00004 0.00000 0.00361 0.00360 -2.83029 D22 -0.90019 0.00004 0.00000 0.00441 0.00441 -0.89578 D23 1.27897 0.00004 0.00000 0.00351 0.00351 1.28248 D24 -3.07051 0.00004 0.00000 0.00432 0.00432 -3.06619 D25 2.82765 -0.00002 0.00000 0.00274 0.00274 2.83038 D26 0.89319 -0.00005 0.00000 0.00273 0.00273 0.89591 D27 -1.28515 -0.00001 0.00000 0.00270 0.00270 -1.28245 D28 3.06357 -0.00005 0.00000 0.00269 0.00269 3.06627 D29 -2.99949 0.00002 0.00000 0.00048 0.00048 -2.99902 D30 0.16810 0.00004 0.00000 0.00082 0.00082 0.16892 D31 1.85254 -0.00001 0.00000 0.00216 0.00215 1.85469 D32 1.54296 0.00001 0.00000 0.00356 0.00356 1.54652 D33 -2.78491 0.00000 0.00000 0.00181 0.00181 -2.78311 D34 -0.10095 -0.00004 0.00000 0.00039 0.00039 -0.10056 D35 -1.26027 0.00001 0.00000 0.00253 0.00253 -1.25773 D36 -1.56985 0.00002 0.00000 0.00394 0.00394 -1.56591 D37 0.38547 0.00001 0.00000 0.00218 0.00218 0.38765 D38 3.06943 -0.00002 0.00000 0.00076 0.00076 3.07020 D39 3.00180 -0.00006 0.00000 -0.00284 -0.00284 2.99896 D40 -0.16727 -0.00002 0.00000 -0.00164 -0.00164 -0.16890 D41 -1.85737 -0.00002 0.00000 0.00254 0.00254 -1.85482 D42 -1.55000 -0.00004 0.00000 0.00340 0.00340 -1.54661 D43 0.09866 -0.00001 0.00000 0.00186 0.00186 0.10051 D44 2.78220 -0.00004 0.00000 0.00065 0.00065 2.78285 D45 1.25381 0.00002 0.00000 0.00387 0.00387 1.25768 D46 1.56117 0.00000 0.00000 0.00473 0.00473 1.56590 D47 -3.07335 0.00003 0.00000 0.00318 0.00318 -3.07017 D48 -0.38981 0.00000 0.00000 0.00198 0.00198 -0.38783 D49 0.00424 -0.00002 0.00000 -0.00432 -0.00432 -0.00008 D50 -0.42987 -0.00003 0.00000 -0.00372 -0.00372 -0.43359 D51 -1.78020 -0.00005 0.00000 -0.00403 -0.00403 -1.78423 D52 1.85554 -0.00003 0.00000 -0.00284 -0.00284 1.85271 D53 0.43699 -0.00002 0.00000 -0.00355 -0.00355 0.43344 D54 0.00288 -0.00002 0.00000 -0.00294 -0.00294 -0.00006 D55 -1.34745 -0.00005 0.00000 -0.00326 -0.00326 -1.35071 D56 2.28829 -0.00002 0.00000 -0.00206 -0.00206 2.28623 D57 1.78583 0.00006 0.00000 -0.00165 -0.00165 1.78418 D58 1.35172 0.00005 0.00000 -0.00104 -0.00104 1.35068 D59 0.00139 0.00002 0.00000 -0.00136 -0.00136 0.00003 D60 -2.64606 0.00005 0.00000 -0.00016 -0.00016 -2.64622 D61 -1.84924 0.00000 0.00000 -0.00331 -0.00331 -1.85256 D62 -2.28335 0.00000 0.00000 -0.00271 -0.00271 -2.28606 D63 2.64950 -0.00003 0.00000 -0.00302 -0.00302 2.64648 D64 0.00206 0.00000 0.00000 -0.00183 -0.00183 0.00023 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.014232 0.001800 NO RMS Displacement 0.003099 0.001200 NO Predicted change in Energy=-1.533976D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.700154 -1.142118 0.474270 2 1 0 1.212616 -1.697893 1.234473 3 6 0 -0.683074 -1.133973 0.472507 4 1 0 -1.203989 -1.683678 1.231380 5 6 0 1.427092 -0.284376 -0.324603 6 1 0 1.061263 0.004521 -1.289653 7 6 0 -1.397815 -0.267671 -0.328145 8 1 0 -1.026231 0.016750 -1.292316 9 6 0 -2.816012 -0.183916 -0.188287 10 7 0 -3.946354 -0.124398 -0.056954 11 6 0 2.845871 -0.217333 -0.181237 12 7 0 3.976496 -0.171102 -0.047013 13 6 0 1.176788 2.442528 -0.748222 14 6 0 -1.114668 2.455747 -0.751065 15 8 0 0.033805 2.770556 -1.473433 16 8 0 -2.203524 2.772266 -1.101875 17 8 0 2.270071 2.746404 -1.096345 18 6 0 0.714905 1.655492 0.435575 19 1 0 1.340061 1.571951 1.293873 20 6 0 -0.664904 1.663485 0.433865 21 1 0 -1.293054 1.587394 1.290690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072106 0.000000 3 C 1.383253 2.119490 0.000000 4 H 2.119496 2.416648 1.072108 0.000000 5 C 1.379260 2.115360 2.410394 3.361802 0.000000 6 H 2.134620 3.048332 2.728385 3.786421 1.071734 7 C 2.410394 3.361794 1.379266 2.115363 2.824958 8 H 2.728407 3.786436 2.134600 3.048294 2.654419 9 C 3.704126 4.532793 2.426660 2.619801 4.246481 10 N 4.786230 5.546048 3.456670 3.407599 5.382486 11 C 2.426729 2.619888 3.704195 4.532881 1.427579 12 N 3.456736 3.407687 4.786295 5.546134 2.566973 13 C 3.817244 4.590800 4.211962 5.158730 2.770940 14 C 4.211848 5.158618 3.817000 4.590524 3.761740 15 O 4.421153 5.356248 4.421080 5.356151 3.548756 16 O 5.122302 6.091868 4.477627 5.128215 4.809218 17 O 4.477954 5.128616 5.122469 6.092046 3.239109 18 C 2.797916 3.482979 3.120388 3.932622 2.201855 19 H 2.906441 3.272866 3.477030 4.132216 2.464343 20 C 3.120324 3.932546 2.797783 3.482835 2.957343 21 H 3.477018 4.132149 2.906430 3.272822 3.675852 6 7 8 9 10 6 H 0.000000 7 C 2.654365 0.000000 8 H 2.087532 1.071726 0.000000 9 C 4.035068 1.427535 2.112454 0.000000 10 N 5.158721 2.566929 3.173824 1.139503 0.000000 11 C 2.112494 4.246526 4.035154 5.661985 6.793998 12 N 3.173891 5.382526 5.158813 6.793989 7.922995 13 C 2.500074 3.761678 3.321706 4.811879 5.771789 14 C 3.321636 2.770567 2.499897 3.190472 3.893249 15 O 2.956417 3.548528 2.956338 4.301391 5.121410 16 O 4.284216 3.238679 3.002525 3.154171 3.538358 17 O 3.002750 4.809176 4.284277 5.939662 6.925734 18 C 2.412899 2.957264 2.950024 4.029888 5.013775 19 H 3.034661 3.675747 3.834887 4.748979 5.713888 20 C 2.949971 2.201631 2.412881 2.902968 3.768998 21 H 3.834901 2.464319 3.034805 2.764835 3.433130 11 12 13 14 15 11 C 0.000000 12 N 1.139503 0.000000 13 C 3.190951 3.893729 0.000000 14 C 4.812061 5.772000 2.291496 0.000000 15 O 4.301740 5.121801 1.392819 1.392807 0.000000 16 O 5.939837 6.925951 3.414719 1.186954 2.267972 17 O 3.154791 3.539043 1.186928 3.414697 2.267965 18 C 2.903264 3.769259 1.494703 2.322899 2.313348 19 H 2.764950 3.433220 2.225919 3.314899 3.286479 20 C 4.030058 5.013936 2.322944 1.494665 2.313350 21 H 4.749137 5.714011 3.314896 2.225898 3.286458 16 17 18 19 20 16 O 0.000000 17 O 4.473673 0.000000 18 C 3.482552 2.440371 0.000000 19 H 4.442675 2.820886 1.065117 0.000000 20 C 2.440337 3.482576 1.379834 2.183547 0.000000 21 H 2.820859 4.442646 2.183520 2.633162 1.065135 21 21 H 0.000000 Stoichiometry C10H6N2O3 Framework group C1[X(C10H6N2O3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.691741 -2.184262 0.073250 2 1 0 1.208441 -2.954010 0.611692 3 6 0 -0.691513 -2.184290 0.073225 4 1 0 -1.208208 -2.954070 0.611631 5 6 0 1.412583 -1.108956 -0.402628 6 1 0 1.043833 -0.524051 -1.221483 7 6 0 -1.412376 -1.108966 -0.402602 8 1 0 -1.043699 -0.524153 -1.221545 9 6 0 -2.830865 -1.083776 -0.244139 10 7 0 -3.961373 -1.077003 -0.101412 11 6 0 2.831120 -1.083678 -0.244216 12 7 0 3.961622 -1.076837 -0.101430 13 6 0 1.145622 1.605888 0.083650 14 6 0 -1.145874 1.605557 0.083593 15 8 0 -0.000197 2.145113 -0.496247 16 8 0 -2.237025 2.012434 -0.145971 17 8 0 2.236648 2.013036 -0.145894 18 6 0 0.689898 0.473820 0.946711 19 1 0 1.316621 0.119381 1.731609 20 6 0 -0.689936 0.473651 0.946688 21 1 0 -1.316541 0.119211 1.731704 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9447734 0.5349883 0.3620302 Standard basis: 3-21G (6D, 7F) There are 147 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 147 basis functions, 243 primitive gaussians, 147 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 915.9839614598 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 147 RedAO= T NBF= 147 NBsUse= 147 1.00D-06 NBFU= 147 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=60876700. SCF Done: E(RHF) = -711.541237886 A.U. after 11 cycles Convg = 0.9568D-08 -V/T = 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027305 0.000012360 -0.000008631 2 1 0.000000344 -0.000002452 -0.000001879 3 6 -0.000018911 0.000015632 0.000001583 4 1 0.000001888 0.000000916 -0.000000541 5 6 0.000012608 0.000005548 0.000001877 6 1 0.000000291 -0.000004101 0.000003602 7 6 0.000010652 -0.000012616 0.000012154 8 1 0.000004681 0.000004686 -0.000001623 9 6 -0.000022100 -0.000002895 -0.000002704 10 7 -0.000002685 0.000001643 0.000001401 11 6 -0.000020395 0.000000635 0.000009797 12 7 0.000003702 0.000000756 -0.000005115 13 6 -0.000045789 -0.000031356 0.000012274 14 6 -0.000004687 0.000021114 -0.000007325 15 8 -0.000000918 -0.000008049 0.000015802 16 8 0.000011995 -0.000004703 0.000002587 17 8 0.000028859 0.000009677 -0.000005114 18 6 0.000007321 0.000002383 -0.000016609 19 1 -0.000007044 -0.000003489 -0.000001118 20 6 0.000004615 0.000006353 0.000005739 21 1 0.000008270 -0.000012042 -0.000016156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045789 RMS 0.000012286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000030552 RMS 0.000006066 Search for a saddle point. Step number 37 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 16 17 18 19 20 22 23 24 25 26 27 29 30 31 33 34 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05394 0.00106 0.00631 0.01094 0.01328 Eigenvalues --- 0.01494 0.01599 0.01760 0.01776 0.02129 Eigenvalues --- 0.02271 0.02443 0.02842 0.03318 0.03693 Eigenvalues --- 0.03807 0.04496 0.04988 0.05049 0.07203 Eigenvalues --- 0.07271 0.08142 0.09163 0.09240 0.10014 Eigenvalues --- 0.10604 0.11134 0.11469 0.11685 0.14737 Eigenvalues --- 0.15361 0.15656 0.15700 0.16088 0.18739 Eigenvalues --- 0.19633 0.21400 0.23323 0.26448 0.28454 Eigenvalues --- 0.29927 0.30217 0.32254 0.34753 0.35281 Eigenvalues --- 0.36215 0.39068 0.40200 0.40445 0.41193 Eigenvalues --- 0.47692 0.49976 0.51548 0.64493 0.72754 Eigenvalues --- 1.44167 1.44250 Eigenvectors required to have negative eigenvalues: R13 R8 R14 R9 D17 1 0.45765 0.44541 0.26789 0.24281 -0.18413 A20 D5 D13 R10 A12 1 -0.17826 0.17628 -0.17065 0.16070 -0.15901 RFO step: Lambda0=3.035419138D-13 Lambda=-3.51575876D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022712 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02599 0.00000 0.00000 0.00000 0.00000 2.02599 R2 2.61397 0.00002 0.00000 0.00007 0.00007 2.61404 R3 2.60642 -0.00002 0.00000 -0.00003 -0.00003 2.60639 R4 2.02599 0.00000 0.00000 0.00000 0.00000 2.02599 R5 2.60644 -0.00001 0.00000 -0.00005 -0.00005 2.60639 R6 2.02528 0.00000 0.00000 0.00000 0.00000 2.02528 R7 2.69773 -0.00002 0.00000 -0.00004 -0.00004 2.69769 R8 4.16090 -0.00001 0.00000 -0.00022 -0.00022 4.16068 R9 4.65693 -0.00001 0.00000 -0.00046 -0.00046 4.65648 R10 4.55972 0.00000 0.00000 -0.00004 -0.00004 4.55968 R11 2.02527 0.00000 0.00000 0.00002 0.00002 2.02529 R12 2.69765 0.00002 0.00000 0.00005 0.00005 2.69770 R13 4.16048 0.00000 0.00000 0.00014 0.00014 4.16062 R14 4.65689 -0.00001 0.00000 -0.00013 -0.00013 4.65676 R15 4.55968 0.00000 0.00000 -0.00003 -0.00003 4.55966 R16 2.15335 0.00000 0.00000 0.00000 0.00000 2.15335 R17 2.15335 0.00000 0.00000 0.00000 0.00000 2.15335 R18 2.63205 -0.00001 0.00000 -0.00007 -0.00007 2.63198 R19 2.24297 0.00003 0.00000 0.00007 0.00007 2.24304 R20 2.82458 -0.00003 0.00000 -0.00011 -0.00011 2.82446 R21 2.63202 -0.00001 0.00000 -0.00001 -0.00001 2.63201 R22 2.24302 -0.00001 0.00000 -0.00003 -0.00003 2.24299 R23 2.82451 0.00000 0.00000 -0.00002 -0.00002 2.82449 R24 2.01278 0.00000 0.00000 -0.00002 -0.00002 2.01276 R25 2.60751 -0.00001 0.00000 -0.00003 -0.00003 2.60747 R26 2.01281 -0.00001 0.00000 -0.00006 -0.00006 2.01276 A1 2.07367 0.00000 0.00000 -0.00003 -0.00003 2.07363 A2 2.07277 0.00000 0.00000 0.00001 0.00001 2.07278 A3 2.12074 0.00000 0.00000 0.00003 0.00003 2.12077 A4 2.07367 0.00000 0.00000 -0.00003 -0.00003 2.07364 A5 2.12073 0.00000 0.00000 0.00002 0.00002 2.12076 A6 2.07276 0.00000 0.00000 0.00001 0.00001 2.07277 A7 2.10514 0.00000 0.00000 -0.00003 -0.00003 2.10512 A8 2.08844 0.00000 0.00000 0.00001 0.00001 2.08846 A9 1.74919 -0.00001 0.00000 -0.00003 -0.00003 1.74916 A10 1.64029 -0.00001 0.00000 0.00000 0.00000 1.64029 A11 2.00095 0.00000 0.00000 0.00000 0.00000 2.00095 A12 1.95657 0.00001 0.00000 0.00012 0.00012 1.95668 A13 1.81874 0.00000 0.00000 -0.00003 -0.00003 1.81871 A14 1.50451 0.00000 0.00000 -0.00010 -0.00010 1.50442 A15 2.10511 0.00000 0.00000 -0.00001 -0.00001 2.10510 A16 2.08839 0.00000 0.00000 0.00005 0.00005 2.08844 A17 1.74925 -0.00001 0.00000 -0.00013 -0.00013 1.74912 A18 1.64030 0.00000 0.00000 -0.00023 -0.00023 1.64006 A19 2.00096 0.00000 0.00000 0.00002 0.00002 2.00098 A20 1.95678 0.00000 0.00000 -0.00004 -0.00004 1.95674 A21 1.81867 0.00000 0.00000 0.00008 0.00008 1.81876 A22 1.50446 0.00000 0.00000 0.00017 0.00017 1.50463 A23 2.14465 0.00000 0.00000 0.00000 0.00000 2.14465 A24 1.85751 0.00000 0.00000 0.00002 0.00002 1.85753 A25 2.28066 0.00000 0.00000 -0.00002 -0.00002 2.28063 A26 2.14464 0.00000 0.00000 0.00002 0.00002 2.14466 A27 1.85756 -0.00001 0.00000 -0.00006 -0.00006 1.85750 A28 2.28062 0.00000 0.00000 0.00004 0.00004 2.28066 A29 1.93199 0.00000 0.00000 0.00003 0.00003 1.93201 A30 1.66144 -0.00001 0.00000 -0.00002 -0.00002 1.66142 A31 1.90511 0.00001 0.00000 0.00013 0.00013 1.90524 A32 1.31775 0.00000 0.00000 -0.00007 -0.00007 1.31768 A33 2.02445 0.00000 0.00000 -0.00015 -0.00015 2.02430 A34 1.71795 0.00000 0.00000 0.00019 0.00019 1.71813 A35 2.09225 0.00000 0.00000 0.00008 0.00008 2.09232 A36 1.88071 0.00000 0.00000 0.00000 0.00000 1.88071 A37 2.19985 -0.00001 0.00000 -0.00006 -0.00006 2.19979 A38 1.66130 0.00000 0.00000 0.00009 0.00009 1.66139 A39 1.90523 0.00000 0.00000 -0.00008 -0.00008 1.90515 A40 1.31764 0.00000 0.00000 0.00016 0.00016 1.31780 A41 1.71801 0.00000 0.00000 -0.00017 -0.00017 1.71783 A42 2.02464 0.00000 0.00000 -0.00007 -0.00007 2.02457 A43 1.88069 0.00000 0.00000 0.00001 0.00001 1.88071 A44 2.09224 0.00000 0.00000 0.00005 0.00005 2.09229 A45 2.19977 0.00000 0.00000 0.00001 0.00001 2.19978 A46 3.15251 0.00000 0.00000 -0.00003 -0.00003 3.15247 A47 3.15250 0.00000 0.00000 -0.00004 -0.00004 3.15246 A48 3.15676 0.00000 0.00000 0.00002 0.00002 3.15678 A49 3.12633 0.00001 0.00000 0.00011 0.00011 3.12644 D1 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 D2 2.94779 0.00000 0.00000 0.00003 0.00003 2.94783 D3 -2.94789 0.00000 0.00000 -0.00002 -0.00002 -2.94792 D4 -0.00008 0.00000 0.00000 0.00002 0.00002 -0.00006 D5 2.74662 0.00000 0.00000 -0.00011 -0.00011 2.74651 D6 0.06831 0.00000 0.00000 -0.00008 -0.00008 0.06822 D7 -1.90273 0.00000 0.00000 -0.00003 -0.00003 -1.90275 D8 -1.46572 0.00000 0.00000 0.00003 0.00003 -1.46569 D9 -0.58860 0.00000 0.00000 -0.00009 -0.00009 -0.58869 D10 3.01628 0.00000 0.00000 -0.00007 -0.00007 3.01621 D11 1.04524 0.00000 0.00000 -0.00001 -0.00001 1.04523 D12 1.48225 0.00000 0.00000 0.00004 0.00004 1.48230 D13 0.58885 -0.00001 0.00000 -0.00024 -0.00024 0.58861 D14 -3.01621 0.00000 0.00000 -0.00009 -0.00009 -3.01630 D15 -1.04524 0.00000 0.00000 -0.00005 -0.00005 -1.04529 D16 -1.48225 0.00000 0.00000 -0.00002 -0.00002 -1.48227 D17 -2.74642 0.00000 0.00000 -0.00021 -0.00021 -2.74662 D18 -0.06829 0.00000 0.00000 -0.00005 -0.00005 -0.06835 D19 1.90268 0.00000 0.00000 -0.00002 -0.00002 1.90266 D20 1.46566 0.00000 0.00000 0.00001 0.00001 1.46568 D21 -2.83029 0.00000 0.00000 0.00017 0.00017 -2.83013 D22 -0.89578 0.00000 0.00000 0.00019 0.00019 -0.89559 D23 1.28248 0.00000 0.00000 0.00018 0.00018 1.28266 D24 -3.06619 0.00000 0.00000 0.00021 0.00021 -3.06599 D25 2.83038 0.00000 0.00000 0.00024 0.00024 2.83062 D26 0.89591 0.00000 0.00000 0.00021 0.00021 0.89612 D27 -1.28245 0.00000 0.00000 0.00027 0.00027 -1.28218 D28 3.06627 0.00000 0.00000 0.00024 0.00024 3.06650 D29 -2.99902 0.00000 0.00000 -0.00012 -0.00012 -2.99914 D30 0.16892 0.00000 0.00000 -0.00012 -0.00012 0.16879 D31 1.85469 0.00001 0.00000 0.00038 0.00038 1.85507 D32 1.54652 0.00000 0.00000 0.00042 0.00042 1.54694 D33 -2.78311 0.00000 0.00000 0.00022 0.00022 -2.78289 D34 -0.10056 0.00000 0.00000 0.00024 0.00024 -0.10032 D35 -1.25773 0.00000 0.00000 0.00038 0.00038 -1.25736 D36 -1.56591 0.00000 0.00000 0.00042 0.00042 -1.56549 D37 0.38765 0.00000 0.00000 0.00022 0.00022 0.38787 D38 3.07020 0.00000 0.00000 0.00024 0.00024 3.07044 D39 2.99896 0.00000 0.00000 -0.00003 -0.00003 2.99893 D40 -0.16890 0.00000 0.00000 -0.00002 -0.00002 -0.16893 D41 -1.85482 0.00000 0.00000 0.00023 0.00023 -1.85459 D42 -1.54661 0.00000 0.00000 0.00032 0.00032 -1.54628 D43 0.10051 0.00000 0.00000 0.00018 0.00018 0.10069 D44 2.78285 0.00000 0.00000 0.00033 0.00033 2.78317 D45 1.25768 0.00000 0.00000 0.00024 0.00024 1.25792 D46 1.56590 0.00000 0.00000 0.00033 0.00033 1.56623 D47 -3.07017 0.00000 0.00000 0.00019 0.00019 -3.06998 D48 -0.38783 0.00000 0.00000 0.00034 0.00034 -0.38750 D49 -0.00008 0.00000 0.00000 -0.00022 -0.00022 -0.00030 D50 -0.43359 0.00000 0.00000 -0.00017 -0.00017 -0.43376 D51 -1.78423 0.00000 0.00000 -0.00029 -0.00029 -1.78452 D52 1.85271 0.00000 0.00000 -0.00046 -0.00046 1.85225 D53 0.43344 0.00000 0.00000 -0.00017 -0.00017 0.43327 D54 -0.00006 0.00000 0.00000 -0.00012 -0.00012 -0.00019 D55 -1.35071 0.00000 0.00000 -0.00024 -0.00024 -1.35095 D56 2.28623 0.00000 0.00000 -0.00041 -0.00041 2.28582 D57 1.78418 0.00000 0.00000 -0.00019 -0.00019 1.78400 D58 1.35068 0.00000 0.00000 -0.00014 -0.00014 1.35054 D59 0.00003 0.00000 0.00000 -0.00026 -0.00026 -0.00022 D60 -2.64622 0.00000 0.00000 -0.00043 -0.00043 -2.64664 D61 -1.85256 0.00000 0.00000 -0.00011 -0.00011 -1.85267 D62 -2.28606 0.00000 0.00000 -0.00006 -0.00006 -2.28613 D63 2.64648 0.00000 0.00000 -0.00018 -0.00018 2.64629 D64 0.00023 0.00000 0.00000 -0.00035 -0.00035 -0.00012 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001052 0.001800 YES RMS Displacement 0.000227 0.001200 YES Predicted change in Energy=-1.757879D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0721 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3833 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3793 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0721 -DE/DX = 0.0 ! ! R5 R(3,7) 1.3793 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0717 -DE/DX = 0.0 ! ! R7 R(5,11) 1.4276 -DE/DX = 0.0 ! ! R8 R(5,18) 2.2019 -DE/DX = 0.0 ! ! R9 R(5,19) 2.4643 -DE/DX = 0.0 ! ! R10 R(6,18) 2.4129 -DE/DX = 0.0 ! ! R11 R(7,8) 1.0717 -DE/DX = 0.0 ! ! R12 R(7,9) 1.4275 -DE/DX = 0.0 ! ! R13 R(7,20) 2.2016 -DE/DX = 0.0 ! ! R14 R(7,21) 2.4643 -DE/DX = 0.0 ! ! R15 R(8,20) 2.4129 -DE/DX = 0.0 ! ! R16 R(9,10) 1.1395 -DE/DX = 0.0 ! ! R17 R(11,12) 1.1395 -DE/DX = 0.0 ! ! R18 R(13,15) 1.3928 -DE/DX = 0.0 ! ! R19 R(13,17) 1.1869 -DE/DX = 0.0 ! ! R20 R(13,18) 1.4947 -DE/DX = 0.0 ! ! R21 R(14,15) 1.3928 -DE/DX = 0.0 ! ! R22 R(14,16) 1.187 -DE/DX = 0.0 ! ! R23 R(14,20) 1.4947 -DE/DX = 0.0 ! ! R24 R(18,19) 1.0651 -DE/DX = 0.0 ! ! R25 R(18,20) 1.3798 -DE/DX = 0.0 ! ! R26 R(20,21) 1.0651 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.8124 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.7608 -DE/DX = 0.0 ! ! A3 A(3,1,5) 121.5094 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.8127 -DE/DX = 0.0 ! ! A5 A(1,3,7) 121.509 -DE/DX = 0.0 ! ! A6 A(4,3,7) 118.7604 -DE/DX = 0.0 ! ! A7 A(1,5,6) 120.6158 -DE/DX = 0.0 ! ! A8 A(1,5,11) 119.6591 -DE/DX = 0.0 ! ! A9 A(1,5,18) 100.2213 -DE/DX = 0.0 ! ! A10 A(1,5,19) 93.9819 -DE/DX = 0.0 ! ! A11 A(6,5,11) 114.6459 -DE/DX = 0.0 ! ! A12 A(6,5,19) 112.1031 -DE/DX = 0.0 ! ! A13 A(11,5,18) 104.2059 -DE/DX = 0.0 ! ! A14 A(11,5,19) 86.2023 -DE/DX = 0.0 ! ! A15 A(3,7,8) 120.614 -DE/DX = 0.0 ! ! A16 A(3,7,9) 119.6561 -DE/DX = 0.0 ! ! A17 A(3,7,20) 100.2245 -DE/DX = 0.0 ! ! A18 A(3,7,21) 93.9822 -DE/DX = 0.0 ! ! A19 A(8,7,9) 114.6464 -DE/DX = 0.0 ! ! A20 A(8,7,21) 112.1153 -DE/DX = 0.0 ! ! A21 A(9,7,20) 104.2022 -DE/DX = 0.0 ! ! A22 A(9,7,21) 86.199 -DE/DX = 0.0 ! ! A23 A(15,13,17) 122.8793 -DE/DX = 0.0 ! ! A24 A(15,13,18) 106.4275 -DE/DX = 0.0 ! ! A25 A(17,13,18) 130.6721 -DE/DX = 0.0 ! ! A26 A(15,14,16) 122.8789 -DE/DX = 0.0 ! ! A27 A(15,14,20) 106.4302 -DE/DX = 0.0 ! ! A28 A(16,14,20) 130.6699 -DE/DX = 0.0 ! ! A29 A(13,15,14) 110.6947 -DE/DX = 0.0 ! ! A30 A(5,18,13) 95.1934 -DE/DX = 0.0 ! ! A31 A(5,18,20) 109.1546 -DE/DX = 0.0 ! ! A32 A(6,18,13) 75.5015 -DE/DX = 0.0 ! ! A33 A(6,18,19) 115.9922 -DE/DX = 0.0 ! ! A34 A(6,18,20) 98.431 -DE/DX = 0.0 ! ! A35 A(13,18,19) 119.8769 -DE/DX = 0.0 ! ! A36 A(13,18,20) 107.7567 -DE/DX = 0.0 ! ! A37 A(19,18,20) 126.0421 -DE/DX = 0.0 ! ! A38 A(7,20,14) 95.1856 -DE/DX = 0.0 ! ! A39 A(7,20,18) 109.1618 -DE/DX = 0.0 ! ! A40 A(8,20,14) 75.4953 -DE/DX = 0.0 ! ! A41 A(8,20,18) 98.4346 -DE/DX = 0.0 ! ! A42 A(8,20,21) 116.0033 -DE/DX = 0.0 ! ! A43 A(14,20,18) 107.7558 -DE/DX = 0.0 ! ! A44 A(14,20,21) 119.8768 -DE/DX = 0.0 ! ! A45 A(18,20,21) 126.0376 -DE/DX = 0.0 ! ! A46 L(7,9,10,16,-1) 180.6252 -DE/DX = 0.0 ! ! A47 L(5,11,12,17,-1) 180.6249 -DE/DX = 0.0 ! ! A48 L(7,9,10,16,-2) 180.8692 -DE/DX = 0.0 ! ! A49 L(5,11,12,17,-2) 179.1255 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0012 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) 168.8962 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) -168.9018 -DE/DX = 0.0 ! ! D4 D(5,1,3,7) -0.0044 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 157.3697 -DE/DX = 0.0 ! ! D6 D(2,1,5,11) 3.9138 -DE/DX = 0.0 ! ! D7 D(2,1,5,18) -109.0183 -DE/DX = 0.0 ! ! D8 D(2,1,5,19) -83.9793 -DE/DX = 0.0 ! ! D9 D(3,1,5,6) -33.7241 -DE/DX = 0.0 ! ! D10 D(3,1,5,11) 172.8199 -DE/DX = 0.0 ! ! D11 D(3,1,5,18) 59.8879 -DE/DX = 0.0 ! ! D12 D(3,1,5,19) 84.9269 -DE/DX = 0.0 ! ! D13 D(1,3,7,8) 33.7388 -DE/DX = 0.0 ! ! D14 D(1,3,7,9) -172.8159 -DE/DX = 0.0 ! ! D15 D(1,3,7,20) -59.8876 -DE/DX = 0.0 ! ! D16 D(1,3,7,21) -84.9267 -DE/DX = 0.0 ! ! D17 D(4,3,7,8) -157.3582 -DE/DX = 0.0 ! ! D18 D(4,3,7,9) -3.9129 -DE/DX = 0.0 ! ! D19 D(4,3,7,20) 109.0155 -DE/DX = 0.0 ! ! D20 D(4,3,7,21) 83.9764 -DE/DX = 0.0 ! ! D21 D(1,5,18,13) -162.1639 -DE/DX = 0.0 ! ! D22 D(1,5,18,20) -51.3244 -DE/DX = 0.0 ! ! D23 D(11,5,18,13) 73.4806 -DE/DX = 0.0 ! ! D24 D(11,5,18,20) -175.6799 -DE/DX = 0.0 ! ! D25 D(3,7,20,14) 162.1691 -DE/DX = 0.0 ! ! D26 D(3,7,20,18) 51.3321 -DE/DX = 0.0 ! ! D27 D(9,7,20,14) -73.4789 -DE/DX = 0.0 ! ! D28 D(9,7,20,18) 175.6841 -DE/DX = 0.0 ! ! D29 D(17,13,15,14) -171.8309 -DE/DX = 0.0 ! ! D30 D(18,13,15,14) 9.6782 -DE/DX = 0.0 ! ! D31 D(15,13,18,5) 106.2661 -DE/DX = 0.0 ! ! D32 D(15,13,18,6) 88.6089 -DE/DX = 0.0 ! ! D33 D(15,13,18,19) -159.4602 -DE/DX = 0.0 ! ! D34 D(15,13,18,20) -5.7618 -DE/DX = 0.0 ! ! D35 D(17,13,18,5) -72.0629 -DE/DX = 0.0 ! ! D36 D(17,13,18,6) -89.7201 -DE/DX = 0.0 ! ! D37 D(17,13,18,19) 22.2109 -DE/DX = 0.0 ! ! D38 D(17,13,18,20) 175.9093 -DE/DX = 0.0 ! ! D39 D(16,14,15,13) 171.8279 -DE/DX = 0.0 ! ! D40 D(20,14,15,13) -9.6773 -DE/DX = 0.0 ! ! D41 D(15,14,20,7) -106.2736 -DE/DX = 0.0 ! ! D42 D(15,14,20,8) -88.614 -DE/DX = 0.0 ! ! D43 D(15,14,20,18) 5.7588 -DE/DX = 0.0 ! ! D44 D(15,14,20,21) 159.4454 -DE/DX = 0.0 ! ! D45 D(16,14,20,7) 72.0597 -DE/DX = 0.0 ! ! D46 D(16,14,20,8) 89.7193 -DE/DX = 0.0 ! ! D47 D(16,14,20,18) -175.9079 -DE/DX = 0.0 ! ! D48 D(16,14,20,21) -22.2213 -DE/DX = 0.0 ! ! D49 D(5,18,20,7) -0.0045 -DE/DX = 0.0 ! ! D50 D(5,18,20,8) -24.8426 -DE/DX = 0.0 ! ! D51 D(5,18,20,14) -102.2288 -DE/DX = 0.0 ! ! D52 D(5,18,20,21) 106.1522 -DE/DX = 0.0 ! ! D53 D(6,18,20,7) 24.8345 -DE/DX = 0.0 ! ! D54 D(6,18,20,8) -0.0036 -DE/DX = 0.0 ! ! D55 D(6,18,20,14) -77.3898 -DE/DX = 0.0 ! ! D56 D(6,18,20,21) 130.9912 -DE/DX = 0.0 ! ! D57 D(13,18,20,7) 102.2262 -DE/DX = 0.0 ! ! D58 D(13,18,20,8) 77.388 -DE/DX = 0.0 ! ! D59 D(13,18,20,14) 0.0019 -DE/DX = 0.0 ! ! D60 D(13,18,20,21) -151.6171 -DE/DX = 0.0 ! ! D61 D(19,18,20,7) -106.1436 -DE/DX = 0.0 ! ! D62 D(19,18,20,8) -130.9818 -DE/DX = 0.0 ! ! D63 D(19,18,20,14) 151.6321 -DE/DX = 0.0 ! ! D64 D(19,18,20,21) 0.0131 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.700154 -1.142118 0.474270 2 1 0 1.212616 -1.697893 1.234473 3 6 0 -0.683074 -1.133973 0.472507 4 1 0 -1.203989 -1.683678 1.231380 5 6 0 1.427092 -0.284376 -0.324603 6 1 0 1.061263 0.004521 -1.289653 7 6 0 -1.397815 -0.267671 -0.328145 8 1 0 -1.026231 0.016750 -1.292316 9 6 0 -2.816012 -0.183916 -0.188287 10 7 0 -3.946354 -0.124398 -0.056954 11 6 0 2.845871 -0.217333 -0.181237 12 7 0 3.976496 -0.171102 -0.047013 13 6 0 1.176788 2.442528 -0.748222 14 6 0 -1.114668 2.455747 -0.751065 15 8 0 0.033805 2.770556 -1.473433 16 8 0 -2.203524 2.772266 -1.101875 17 8 0 2.270071 2.746404 -1.096345 18 6 0 0.714905 1.655492 0.435575 19 1 0 1.340061 1.571951 1.293873 20 6 0 -0.664904 1.663485 0.433865 21 1 0 -1.293054 1.587394 1.290690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072106 0.000000 3 C 1.383253 2.119490 0.000000 4 H 2.119496 2.416648 1.072108 0.000000 5 C 1.379260 2.115360 2.410394 3.361802 0.000000 6 H 2.134620 3.048332 2.728385 3.786421 1.071734 7 C 2.410394 3.361794 1.379266 2.115363 2.824958 8 H 2.728407 3.786436 2.134600 3.048294 2.654419 9 C 3.704126 4.532793 2.426660 2.619801 4.246481 10 N 4.786230 5.546048 3.456670 3.407599 5.382486 11 C 2.426729 2.619888 3.704195 4.532881 1.427579 12 N 3.456736 3.407687 4.786295 5.546134 2.566973 13 C 3.817244 4.590800 4.211962 5.158730 2.770940 14 C 4.211848 5.158618 3.817000 4.590524 3.761740 15 O 4.421153 5.356248 4.421080 5.356151 3.548756 16 O 5.122302 6.091868 4.477627 5.128215 4.809218 17 O 4.477954 5.128616 5.122469 6.092046 3.239109 18 C 2.797916 3.482979 3.120388 3.932622 2.201855 19 H 2.906441 3.272866 3.477030 4.132216 2.464343 20 C 3.120324 3.932546 2.797783 3.482835 2.957343 21 H 3.477018 4.132149 2.906430 3.272822 3.675852 6 7 8 9 10 6 H 0.000000 7 C 2.654365 0.000000 8 H 2.087532 1.071726 0.000000 9 C 4.035068 1.427535 2.112454 0.000000 10 N 5.158721 2.566929 3.173824 1.139503 0.000000 11 C 2.112494 4.246526 4.035154 5.661985 6.793998 12 N 3.173891 5.382526 5.158813 6.793989 7.922995 13 C 2.500074 3.761678 3.321706 4.811879 5.771789 14 C 3.321636 2.770567 2.499897 3.190472 3.893249 15 O 2.956417 3.548528 2.956338 4.301391 5.121410 16 O 4.284216 3.238679 3.002525 3.154171 3.538358 17 O 3.002750 4.809176 4.284277 5.939662 6.925734 18 C 2.412899 2.957264 2.950024 4.029888 5.013775 19 H 3.034661 3.675747 3.834887 4.748979 5.713888 20 C 2.949971 2.201631 2.412881 2.902968 3.768998 21 H 3.834901 2.464319 3.034805 2.764835 3.433130 11 12 13 14 15 11 C 0.000000 12 N 1.139503 0.000000 13 C 3.190951 3.893729 0.000000 14 C 4.812061 5.772000 2.291496 0.000000 15 O 4.301740 5.121801 1.392819 1.392807 0.000000 16 O 5.939837 6.925951 3.414719 1.186954 2.267972 17 O 3.154791 3.539043 1.186928 3.414697 2.267965 18 C 2.903264 3.769259 1.494703 2.322899 2.313348 19 H 2.764950 3.433220 2.225919 3.314899 3.286479 20 C 4.030058 5.013936 2.322944 1.494665 2.313350 21 H 4.749137 5.714011 3.314896 2.225898 3.286458 16 17 18 19 20 16 O 0.000000 17 O 4.473673 0.000000 18 C 3.482552 2.440371 0.000000 19 H 4.442675 2.820886 1.065117 0.000000 20 C 2.440337 3.482576 1.379834 2.183547 0.000000 21 H 2.820859 4.442646 2.183520 2.633162 1.065135 21 21 H 0.000000 Stoichiometry C10H6N2O3 Framework group C1[X(C10H6N2O3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.691741 -2.184262 0.073250 2 1 0 1.208441 -2.954010 0.611692 3 6 0 -0.691513 -2.184290 0.073225 4 1 0 -1.208208 -2.954070 0.611631 5 6 0 1.412583 -1.108956 -0.402628 6 1 0 1.043833 -0.524051 -1.221483 7 6 0 -1.412376 -1.108966 -0.402602 8 1 0 -1.043699 -0.524153 -1.221545 9 6 0 -2.830865 -1.083776 -0.244139 10 7 0 -3.961373 -1.077003 -0.101412 11 6 0 2.831120 -1.083678 -0.244216 12 7 0 3.961622 -1.076837 -0.101430 13 6 0 1.145622 1.605888 0.083650 14 6 0 -1.145874 1.605557 0.083593 15 8 0 -0.000197 2.145113 -0.496247 16 8 0 -2.237025 2.012434 -0.145971 17 8 0 2.236648 2.013036 -0.145894 18 6 0 0.689898 0.473820 0.946711 19 1 0 1.316621 0.119381 1.731609 20 6 0 -0.689936 0.473651 0.946688 21 1 0 -1.316541 0.119211 1.731704 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9447734 0.5349883 0.3620302 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.55723 -20.50891 -20.50845 -15.53962 -15.53952 Alpha occ. eigenvalues -- -11.38678 -11.38590 -11.29459 -11.29417 -11.26828 Alpha occ. eigenvalues -- -11.26785 -11.25576 -11.25538 -11.25263 -11.25240 Alpha occ. eigenvalues -- -1.53985 -1.47624 -1.42463 -1.28611 -1.28521 Alpha occ. eigenvalues -- -1.20888 -1.15441 -1.11078 -0.99062 -0.97678 Alpha occ. eigenvalues -- -0.87469 -0.84635 -0.83280 -0.81551 -0.73511 Alpha occ. eigenvalues -- -0.73266 -0.73132 -0.70214 -0.69229 -0.67231 Alpha occ. eigenvalues -- -0.65348 -0.63788 -0.61297 -0.60771 -0.59643 Alpha occ. eigenvalues -- -0.59257 -0.57891 -0.57510 -0.54089 -0.50976 Alpha occ. eigenvalues -- -0.50260 -0.50114 -0.49871 -0.49144 -0.47051 Alpha occ. eigenvalues -- -0.39871 -0.38088 Alpha virt. eigenvalues -- 0.00518 0.02716 0.14658 0.15873 0.19243 Alpha virt. eigenvalues -- 0.19475 0.20234 0.22174 0.24469 0.26070 Alpha virt. eigenvalues -- 0.29019 0.29889 0.30889 0.32894 0.33776 Alpha virt. eigenvalues -- 0.35486 0.37461 0.39988 0.41449 0.42106 Alpha virt. eigenvalues -- 0.44001 0.51933 0.52532 0.53489 0.59631 Alpha virt. eigenvalues -- 0.62977 0.64471 0.67768 0.71329 0.83868 Alpha virt. eigenvalues -- 0.85245 0.90220 0.90437 0.91171 0.92014 Alpha virt. eigenvalues -- 0.92293 0.95006 0.96296 0.96984 0.97127 Alpha virt. eigenvalues -- 0.98384 1.01890 1.04415 1.04553 1.06012 Alpha virt. eigenvalues -- 1.09857 1.09952 1.14100 1.14275 1.18332 Alpha virt. eigenvalues -- 1.19304 1.20283 1.22040 1.22995 1.23635 Alpha virt. eigenvalues -- 1.25571 1.28078 1.30953 1.31933 1.32642 Alpha virt. eigenvalues -- 1.36593 1.39344 1.46415 1.49228 1.50629 Alpha virt. eigenvalues -- 1.51243 1.52884 1.54702 1.55540 1.56678 Alpha virt. eigenvalues -- 1.60205 1.68165 1.70575 1.80382 1.83053 Alpha virt. eigenvalues -- 1.85808 1.87740 1.89278 1.91328 1.92689 Alpha virt. eigenvalues -- 1.96075 1.96465 2.02060 2.06161 2.11568 Alpha virt. eigenvalues -- 2.14404 2.27071 2.39162 2.47463 3.03921 Alpha virt. eigenvalues -- 3.23986 3.36880 3.53358 3.70939 3.90252 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.190983 0.400490 0.449013 -0.029846 0.455833 -0.032121 2 H 0.400490 0.378607 -0.029845 -0.001564 -0.036960 0.001129 3 C 0.449013 -0.029845 5.190974 0.400492 -0.108317 -0.000903 4 H -0.029846 -0.001564 0.400492 0.378609 0.002248 0.000040 5 C 0.455833 -0.036960 -0.108317 0.002248 5.531792 0.390360 6 H -0.032121 0.001129 -0.000903 0.000040 0.390360 0.372416 7 C -0.108318 0.002248 0.455822 -0.036964 -0.023488 0.002214 8 H -0.000903 0.000040 -0.032119 0.001129 0.002213 0.006702 9 C 0.003713 -0.000054 -0.103815 -0.001301 -0.000122 -0.000046 10 N -0.000010 0.000000 -0.001245 0.000058 -0.000002 0.000000 11 C -0.103800 -0.001301 0.003712 -0.000054 0.128699 -0.035198 12 N -0.001245 0.000058 -0.000010 0.000000 -0.090518 -0.000275 13 C 0.000434 -0.000008 0.000182 0.000000 -0.014892 -0.003321 14 C 0.000182 0.000000 0.000435 -0.000008 0.001940 0.000274 15 O -0.000024 0.000000 -0.000025 0.000000 -0.000888 0.002020 16 O 0.000001 0.000000 0.000037 0.000000 0.000002 0.000000 17 O 0.000037 0.000000 0.000001 0.000000 -0.000539 -0.000350 18 C -0.027649 0.000585 -0.023425 -0.000033 0.044575 -0.019269 19 H -0.003652 0.000003 0.000109 0.000004 -0.009996 0.000389 20 C -0.023426 -0.000033 -0.027665 0.000585 -0.016539 -0.004069 21 H 0.000109 0.000004 -0.003654 0.000003 0.000719 0.000009 7 8 9 10 11 12 1 C -0.108318 -0.000903 0.003713 -0.000010 -0.103800 -0.001245 2 H 0.002248 0.000040 -0.000054 0.000000 -0.001301 0.000058 3 C 0.455822 -0.032119 -0.103815 -0.001245 0.003712 -0.000010 4 H -0.036964 0.001129 -0.001301 0.000058 -0.000054 0.000000 5 C -0.023488 0.002213 -0.000122 -0.000002 0.128699 -0.090518 6 H 0.002214 0.006702 -0.000046 0.000000 -0.035198 -0.000275 7 C 5.532010 0.390364 0.128634 -0.090529 -0.000122 -0.000002 8 H 0.390364 0.372411 -0.035204 -0.000275 -0.000046 0.000000 9 C 0.128634 -0.035204 4.849935 0.846631 -0.000009 0.000000 10 N -0.090529 -0.000275 0.846631 6.713664 0.000000 0.000000 11 C -0.000122 -0.000046 -0.000009 0.000000 4.849866 0.846630 12 N -0.000002 0.000000 0.000000 0.000000 0.846630 6.713657 13 C 0.001940 0.000273 -0.000005 0.000000 -0.001202 -0.000294 14 C -0.014915 -0.003322 -0.001207 -0.000294 -0.000005 0.000000 15 O -0.000888 0.002021 0.000014 0.000000 0.000014 0.000000 16 O -0.000539 -0.000350 0.002482 -0.000420 0.000000 0.000000 17 O 0.000002 0.000000 0.000000 0.000000 0.002477 -0.000419 18 C -0.016546 -0.004069 0.000315 -0.000003 -0.016621 -0.000619 19 H 0.000719 0.000009 -0.000015 0.000000 0.000476 0.000144 20 C 0.044559 -0.019276 -0.016635 -0.000619 0.000314 -0.000003 21 H -0.010002 0.000388 0.000476 0.000144 -0.000015 0.000000 13 14 15 16 17 18 1 C 0.000434 0.000182 -0.000024 0.000001 0.000037 -0.027649 2 H -0.000008 0.000000 0.000000 0.000000 0.000000 0.000585 3 C 0.000182 0.000435 -0.000025 0.000037 0.000001 -0.023425 4 H 0.000000 -0.000008 0.000000 0.000000 0.000000 -0.000033 5 C -0.014892 0.001940 -0.000888 0.000002 -0.000539 0.044575 6 H -0.003321 0.000274 0.002020 0.000000 -0.000350 -0.019269 7 C 0.001940 -0.014915 -0.000888 -0.000539 0.000002 -0.016546 8 H 0.000273 -0.003322 0.002021 -0.000350 0.000000 -0.004069 9 C -0.000005 -0.001207 0.000014 0.002482 0.000000 0.000315 10 N 0.000000 -0.000294 0.000000 -0.000420 0.000000 -0.000003 11 C -0.001202 -0.000005 0.000014 0.000000 0.002477 -0.016621 12 N -0.000294 0.000000 0.000000 0.000000 -0.000419 -0.000619 13 C 4.399232 -0.075519 0.187217 -0.001257 0.570505 0.144335 14 C -0.075519 4.399300 0.187242 0.570487 -0.001258 -0.081151 15 O 0.187217 0.187242 8.621872 -0.044584 -0.044584 -0.104332 16 O -0.001257 0.570487 -0.044584 8.096876 -0.000001 0.003499 17 O 0.570505 -0.001258 -0.044584 -0.000001 8.096845 -0.080980 18 C 0.144335 -0.081151 -0.104332 0.003499 -0.080980 6.004133 19 H -0.022162 0.001935 0.001269 -0.000002 -0.000918 0.385124 20 C -0.081145 0.144275 -0.104343 -0.080988 0.003499 0.171744 21 H 0.001935 -0.022164 0.001269 -0.000918 -0.000002 -0.023133 19 20 21 1 C -0.003652 -0.023426 0.000109 2 H 0.000003 -0.000033 0.000004 3 C 0.000109 -0.027665 -0.003654 4 H 0.000004 0.000585 0.000003 5 C -0.009996 -0.016539 0.000719 6 H 0.000389 -0.004069 0.000009 7 C 0.000719 0.044559 -0.010002 8 H 0.000009 -0.019276 0.000388 9 C -0.000015 -0.016635 0.000476 10 N 0.000000 -0.000619 0.000144 11 C 0.000476 0.000314 -0.000015 12 N 0.000144 -0.000003 0.000000 13 C -0.022162 -0.081145 0.001935 14 C 0.001935 0.144275 -0.022164 15 O 0.001269 -0.104343 0.001269 16 O -0.000002 -0.080988 -0.000918 17 O -0.000918 0.003499 -0.000002 18 C 0.385124 0.171744 -0.023133 19 H 0.350905 -0.023131 -0.000131 20 C -0.023131 6.004285 0.385128 21 H -0.000131 0.385128 0.350909 Mulliken atomic charges: 1 1 C -0.169801 2 H 0.286601 3 C -0.169754 4 H 0.286601 5 C -0.256120 6 H 0.319998 7 C -0.256198 8 H 0.320013 9 C 0.326214 10 N -0.467099 11 C 0.326185 12 N -0.467105 13 C 0.893752 14 C 0.893774 15 O -0.703270 16 O -0.544325 17 O -0.544315 18 C -0.356480 19 H 0.318919 20 C -0.356517 21 H 0.318925 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.116800 3 C 0.116848 5 C 0.063878 7 C 0.063815 9 C 0.326214 10 N -0.467099 11 C 0.326185 12 N -0.467105 13 C 0.893752 14 C 0.893774 15 O -0.703270 16 O -0.544325 17 O -0.544315 18 C -0.037561 20 C -0.037592 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 2855.9796 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0005 Y= -4.9947 Z= 2.3747 Tot= 5.5305 Quadrupole moment (field-independent basis, Debye-Ang): XX= -130.8866 YY= -90.5963 ZZ= -79.7932 XY= -0.0010 XZ= -0.0007 YZ= 1.8828 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.4612 YY= 9.8290 ZZ= 20.6322 XY= -0.0010 XZ= -0.0007 YZ= 1.8828 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0056 YYY= -21.7344 ZZZ= 0.1190 XYY= -0.0034 XXY= 12.8061 XXZ= 5.8180 XZZ= -0.0011 YZZ= 7.2430 YYZ= 19.9993 XYZ= -0.0017 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3192.4209 YYYY= -1260.2636 ZZZZ= -181.7244 XXXY= 0.0023 XXXZ= -0.0013 YYYX= -0.0198 YYYZ= -16.7086 ZZZX= 0.0014 ZZZY= -12.8681 XXYY= -681.6365 XXZZ= -393.1888 YYZZ= -246.5429 XXYZ= 0.9021 YYXZ= 0.0009 ZZXY= 0.0023 N-N= 9.159839614598D+02 E-N=-3.495474597786D+03 KE= 7.100358889490D+02 1|1|UNPC-CHWS-263|FTS|RHF|3-21G|C10H6N2O3|JL5810|12-Mar-2013|0||# opt= (calcfc,ts,noeigen) freq hf/3-21g||Cyclohexene CN TS HF 3-21G optimisa tion frequency||0,1|C,0.7001541758,-1.1421181218,0.4742698273|H,1.2126 161336,-1.6978930193,1.2344725048|C,-0.6830739669,-1.133972884,0.47250 67529|H,-1.2039885257,-1.6836782196,1.2313799505|C,1.4270915212,-0.284 3758828,-0.3246028858|H,1.0612629011,0.0045207991,-1.2896528715|C,-1.3 978150644,-0.2676712176,-0.3281445618|H,-1.0262312779,0.0167495527,-1. 2923161502|C,-2.8160115201,-0.1839163737,-0.1882868062|N,-3.9463544993 ,-0.1243981444,-0.0569540341|C,2.845870581,-0.2173328318,-0.1812365154 |N,3.976496369,-0.1711019384,-0.0470127698|C,1.1767876463,2.4425276846 ,-0.7482223273|C,-1.1146680043,2.4557473271,-0.7510645026|O,0.03380481 26,2.7705564655,-1.4734333979|O,-2.2035240108,2.7722657207,-1.10187542 43|O,2.2700710753,2.7464042449,-1.0963448454|C,0.7149054162,1.65549182 86,0.4355748818|H,1.3400609011,1.571950784,1.2938726643|C,-0.664904237 6,1.6634847418,0.4338648162|H,-1.2930541062,1.5873937944,1.2906902245| |Version=EM64W-G09RevC.01|State=1-A|HF=-711.5412379|RMSD=9.568e-009|RM SF=1.229e-005|Dipole=-0.0109261,-1.554238,1.5226782|Quadrupole=-22.646 0688,9.017664,13.6284048,0.1818605,-0.0249214,3.5744043|PG=C01 [X(C10H 6N2O3)]||@ "IF I COULD JUST GET IT ON PAPER" LIFE AND INK, THEY RUN OUT AT THE SAME TIME, OR SO SAID MY OLD FRIEND THE SQUID. -- JIMMY BUFFETT, 1981 Job cpu time: 0 days 0 hours 3 minutes 47.0 seconds. File lengths (MBytes): RWF= 71 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 12 15:16:36 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: H:\3rdyearlabsmod3\Diels_Alder\Cyclohexene\Cyclohexene_CN_maleic_anhydride_TS_HF_3_21G_opt_freq.chk ------------------------------------------------- Cyclohexene CN TS HF 3-21G optimisation frequency ------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.7001541758,-1.1421181218,0.4742698273 H,0,1.2126161336,-1.6978930193,1.2344725048 C,0,-0.6830739669,-1.133972884,0.4725067529 H,0,-1.2039885257,-1.6836782196,1.2313799505 C,0,1.4270915212,-0.2843758828,-0.3246028858 H,0,1.0612629011,0.0045207991,-1.2896528715 C,0,-1.3978150644,-0.2676712176,-0.3281445618 H,0,-1.0262312779,0.0167495527,-1.2923161502 C,0,-2.8160115201,-0.1839163737,-0.1882868062 N,0,-3.9463544993,-0.1243981444,-0.0569540341 C,0,2.845870581,-0.2173328318,-0.1812365154 N,0,3.976496369,-0.1711019384,-0.0470127698 C,0,1.1767876463,2.4425276846,-0.7482223273 C,0,-1.1146680043,2.4557473271,-0.7510645026 O,0,0.0338048126,2.7705564655,-1.4734333979 O,0,-2.2035240108,2.7722657207,-1.1018754243 O,0,2.2700710753,2.7464042449,-1.0963448454 C,0,0.7149054162,1.6554918286,0.4355748818 H,0,1.3400609011,1.571950784,1.2938726643 C,0,-0.6649042376,1.6634847418,0.4338648162 H,0,-1.2930541062,1.5873937944,1.2906902245 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0721 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3833 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3793 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0721 calculate D2E/DX2 analytically ! ! R5 R(3,7) 1.3793 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0717 calculate D2E/DX2 analytically ! ! R7 R(5,11) 1.4276 calculate D2E/DX2 analytically ! ! R8 R(5,18) 2.2019 calculate D2E/DX2 analytically ! ! R9 R(5,19) 2.4643 calculate D2E/DX2 analytically ! ! R10 R(6,18) 2.4129 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.0717 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.4275 calculate D2E/DX2 analytically ! ! R13 R(7,20) 2.2016 calculate D2E/DX2 analytically ! ! R14 R(7,21) 2.4643 calculate D2E/DX2 analytically ! ! R15 R(8,20) 2.4129 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.1395 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.1395 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.3928 calculate D2E/DX2 analytically ! ! R19 R(13,17) 1.1869 calculate D2E/DX2 analytically ! ! R20 R(13,18) 1.4947 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.3928 calculate D2E/DX2 analytically ! ! R22 R(14,16) 1.187 calculate D2E/DX2 analytically ! ! R23 R(14,20) 1.4947 calculate D2E/DX2 analytically ! ! R24 R(18,19) 1.0651 calculate D2E/DX2 analytically ! ! R25 R(18,20) 1.3798 calculate D2E/DX2 analytically ! ! R26 R(20,21) 1.0651 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.8124 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 118.7608 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 121.5094 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.8127 calculate D2E/DX2 analytically ! ! A5 A(1,3,7) 121.509 calculate D2E/DX2 analytically ! ! A6 A(4,3,7) 118.7604 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 120.6158 calculate D2E/DX2 analytically ! ! A8 A(1,5,11) 119.6591 calculate D2E/DX2 analytically ! ! A9 A(1,5,18) 100.2213 calculate D2E/DX2 analytically ! ! A10 A(1,5,19) 93.9819 calculate D2E/DX2 analytically ! ! A11 A(6,5,11) 114.6459 calculate D2E/DX2 analytically ! ! A12 A(6,5,19) 112.1031 calculate D2E/DX2 analytically ! ! A13 A(11,5,18) 104.2059 calculate D2E/DX2 analytically ! ! A14 A(11,5,19) 86.2023 calculate D2E/DX2 analytically ! ! A15 A(3,7,8) 120.614 calculate D2E/DX2 analytically ! ! A16 A(3,7,9) 119.6561 calculate D2E/DX2 analytically ! ! A17 A(3,7,20) 100.2245 calculate D2E/DX2 analytically ! ! A18 A(3,7,21) 93.9822 calculate D2E/DX2 analytically ! ! A19 A(8,7,9) 114.6464 calculate D2E/DX2 analytically ! ! A20 A(8,7,21) 112.1153 calculate D2E/DX2 analytically ! ! A21 A(9,7,20) 104.2022 calculate D2E/DX2 analytically ! ! A22 A(9,7,21) 86.199 calculate D2E/DX2 analytically ! ! A23 A(15,13,17) 122.8793 calculate D2E/DX2 analytically ! ! A24 A(15,13,18) 106.4275 calculate D2E/DX2 analytically ! ! A25 A(17,13,18) 130.6721 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 122.8789 calculate D2E/DX2 analytically ! ! A27 A(15,14,20) 106.4302 calculate D2E/DX2 analytically ! ! A28 A(16,14,20) 130.6699 calculate D2E/DX2 analytically ! ! A29 A(13,15,14) 110.6947 calculate D2E/DX2 analytically ! ! A30 A(5,18,13) 95.1934 calculate D2E/DX2 analytically ! ! A31 A(5,18,20) 109.1546 calculate D2E/DX2 analytically ! ! A32 A(6,18,13) 75.5015 calculate D2E/DX2 analytically ! ! A33 A(6,18,19) 115.9922 calculate D2E/DX2 analytically ! ! A34 A(6,18,20) 98.431 calculate D2E/DX2 analytically ! ! A35 A(13,18,19) 119.8769 calculate D2E/DX2 analytically ! ! A36 A(13,18,20) 107.7567 calculate D2E/DX2 analytically ! ! A37 A(19,18,20) 126.0421 calculate D2E/DX2 analytically ! ! A38 A(7,20,14) 95.1856 calculate D2E/DX2 analytically ! ! A39 A(7,20,18) 109.1618 calculate D2E/DX2 analytically ! ! A40 A(8,20,14) 75.4953 calculate D2E/DX2 analytically ! ! A41 A(8,20,18) 98.4346 calculate D2E/DX2 analytically ! ! A42 A(8,20,21) 116.0033 calculate D2E/DX2 analytically ! ! A43 A(14,20,18) 107.7558 calculate D2E/DX2 analytically ! ! A44 A(14,20,21) 119.8768 calculate D2E/DX2 analytically ! ! A45 A(18,20,21) 126.0376 calculate D2E/DX2 analytically ! ! A46 L(7,9,10,16,-1) 180.6252 calculate D2E/DX2 analytically ! ! A47 L(5,11,12,17,-1) 180.6249 calculate D2E/DX2 analytically ! ! A48 L(7,9,10,16,-2) 180.8692 calculate D2E/DX2 analytically ! ! A49 L(5,11,12,17,-2) 179.1255 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.0012 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,7) 168.8962 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) -168.9018 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,7) -0.0044 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) 157.3697 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,11) 3.9138 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,18) -109.0183 calculate D2E/DX2 analytically ! ! D8 D(2,1,5,19) -83.9793 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,6) -33.7241 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,11) 172.8199 calculate D2E/DX2 analytically ! ! D11 D(3,1,5,18) 59.8879 calculate D2E/DX2 analytically ! ! D12 D(3,1,5,19) 84.9269 calculate D2E/DX2 analytically ! ! D13 D(1,3,7,8) 33.7388 calculate D2E/DX2 analytically ! ! D14 D(1,3,7,9) -172.8159 calculate D2E/DX2 analytically ! ! D15 D(1,3,7,20) -59.8876 calculate D2E/DX2 analytically ! ! D16 D(1,3,7,21) -84.9267 calculate D2E/DX2 analytically ! ! D17 D(4,3,7,8) -157.3582 calculate D2E/DX2 analytically ! ! D18 D(4,3,7,9) -3.9129 calculate D2E/DX2 analytically ! ! D19 D(4,3,7,20) 109.0155 calculate D2E/DX2 analytically ! ! D20 D(4,3,7,21) 83.9764 calculate D2E/DX2 analytically ! ! D21 D(1,5,18,13) -162.1639 calculate D2E/DX2 analytically ! ! D22 D(1,5,18,20) -51.3244 calculate D2E/DX2 analytically ! ! D23 D(11,5,18,13) 73.4806 calculate D2E/DX2 analytically ! ! D24 D(11,5,18,20) -175.6799 calculate D2E/DX2 analytically ! ! D25 D(3,7,20,14) 162.1691 calculate D2E/DX2 analytically ! ! D26 D(3,7,20,18) 51.3321 calculate D2E/DX2 analytically ! ! D27 D(9,7,20,14) -73.4789 calculate D2E/DX2 analytically ! ! D28 D(9,7,20,18) 175.6841 calculate D2E/DX2 analytically ! ! D29 D(17,13,15,14) -171.8309 calculate D2E/DX2 analytically ! ! D30 D(18,13,15,14) 9.6782 calculate D2E/DX2 analytically ! ! D31 D(15,13,18,5) 106.2661 calculate D2E/DX2 analytically ! ! D32 D(15,13,18,6) 88.6089 calculate D2E/DX2 analytically ! ! D33 D(15,13,18,19) -159.4602 calculate D2E/DX2 analytically ! ! D34 D(15,13,18,20) -5.7618 calculate D2E/DX2 analytically ! ! D35 D(17,13,18,5) -72.0629 calculate D2E/DX2 analytically ! ! D36 D(17,13,18,6) -89.7201 calculate D2E/DX2 analytically ! ! D37 D(17,13,18,19) 22.2109 calculate D2E/DX2 analytically ! ! D38 D(17,13,18,20) 175.9093 calculate D2E/DX2 analytically ! ! D39 D(16,14,15,13) 171.8279 calculate D2E/DX2 analytically ! ! D40 D(20,14,15,13) -9.6773 calculate D2E/DX2 analytically ! ! D41 D(15,14,20,7) -106.2736 calculate D2E/DX2 analytically ! ! D42 D(15,14,20,8) -88.614 calculate D2E/DX2 analytically ! ! D43 D(15,14,20,18) 5.7588 calculate D2E/DX2 analytically ! ! D44 D(15,14,20,21) 159.4454 calculate D2E/DX2 analytically ! ! D45 D(16,14,20,7) 72.0597 calculate D2E/DX2 analytically ! ! D46 D(16,14,20,8) 89.7193 calculate D2E/DX2 analytically ! ! D47 D(16,14,20,18) -175.9079 calculate D2E/DX2 analytically ! ! D48 D(16,14,20,21) -22.2213 calculate D2E/DX2 analytically ! ! D49 D(5,18,20,7) -0.0045 calculate D2E/DX2 analytically ! ! D50 D(5,18,20,8) -24.8426 calculate D2E/DX2 analytically ! ! D51 D(5,18,20,14) -102.2288 calculate D2E/DX2 analytically ! ! D52 D(5,18,20,21) 106.1522 calculate D2E/DX2 analytically ! ! D53 D(6,18,20,7) 24.8345 calculate D2E/DX2 analytically ! ! D54 D(6,18,20,8) -0.0036 calculate D2E/DX2 analytically ! ! D55 D(6,18,20,14) -77.3898 calculate D2E/DX2 analytically ! ! D56 D(6,18,20,21) 130.9912 calculate D2E/DX2 analytically ! ! D57 D(13,18,20,7) 102.2262 calculate D2E/DX2 analytically ! ! D58 D(13,18,20,8) 77.388 calculate D2E/DX2 analytically ! ! D59 D(13,18,20,14) 0.0019 calculate D2E/DX2 analytically ! ! D60 D(13,18,20,21) -151.6171 calculate D2E/DX2 analytically ! ! D61 D(19,18,20,7) -106.1436 calculate D2E/DX2 analytically ! ! D62 D(19,18,20,8) -130.9818 calculate D2E/DX2 analytically ! ! D63 D(19,18,20,14) 151.6321 calculate D2E/DX2 analytically ! ! D64 D(19,18,20,21) 0.0131 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.700154 -1.142118 0.474270 2 1 0 1.212616 -1.697893 1.234473 3 6 0 -0.683074 -1.133973 0.472507 4 1 0 -1.203989 -1.683678 1.231380 5 6 0 1.427092 -0.284376 -0.324603 6 1 0 1.061263 0.004521 -1.289653 7 6 0 -1.397815 -0.267671 -0.328145 8 1 0 -1.026231 0.016750 -1.292316 9 6 0 -2.816012 -0.183916 -0.188287 10 7 0 -3.946354 -0.124398 -0.056954 11 6 0 2.845871 -0.217333 -0.181237 12 7 0 3.976496 -0.171102 -0.047013 13 6 0 1.176788 2.442528 -0.748222 14 6 0 -1.114668 2.455747 -0.751065 15 8 0 0.033805 2.770556 -1.473433 16 8 0 -2.203524 2.772266 -1.101875 17 8 0 2.270071 2.746404 -1.096345 18 6 0 0.714905 1.655492 0.435575 19 1 0 1.340061 1.571951 1.293873 20 6 0 -0.664904 1.663485 0.433865 21 1 0 -1.293054 1.587394 1.290690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072106 0.000000 3 C 1.383253 2.119490 0.000000 4 H 2.119496 2.416648 1.072108 0.000000 5 C 1.379260 2.115360 2.410394 3.361802 0.000000 6 H 2.134620 3.048332 2.728385 3.786421 1.071734 7 C 2.410394 3.361794 1.379266 2.115363 2.824958 8 H 2.728407 3.786436 2.134600 3.048294 2.654419 9 C 3.704126 4.532793 2.426660 2.619801 4.246481 10 N 4.786230 5.546048 3.456670 3.407599 5.382486 11 C 2.426729 2.619888 3.704195 4.532881 1.427579 12 N 3.456736 3.407687 4.786295 5.546134 2.566973 13 C 3.817244 4.590800 4.211962 5.158730 2.770940 14 C 4.211848 5.158618 3.817000 4.590524 3.761740 15 O 4.421153 5.356248 4.421080 5.356151 3.548756 16 O 5.122302 6.091868 4.477627 5.128215 4.809218 17 O 4.477954 5.128616 5.122469 6.092046 3.239109 18 C 2.797916 3.482979 3.120388 3.932622 2.201855 19 H 2.906441 3.272866 3.477030 4.132216 2.464343 20 C 3.120324 3.932546 2.797783 3.482835 2.957343 21 H 3.477018 4.132149 2.906430 3.272822 3.675852 6 7 8 9 10 6 H 0.000000 7 C 2.654365 0.000000 8 H 2.087532 1.071726 0.000000 9 C 4.035068 1.427535 2.112454 0.000000 10 N 5.158721 2.566929 3.173824 1.139503 0.000000 11 C 2.112494 4.246526 4.035154 5.661985 6.793998 12 N 3.173891 5.382526 5.158813 6.793989 7.922995 13 C 2.500074 3.761678 3.321706 4.811879 5.771789 14 C 3.321636 2.770567 2.499897 3.190472 3.893249 15 O 2.956417 3.548528 2.956338 4.301391 5.121410 16 O 4.284216 3.238679 3.002525 3.154171 3.538358 17 O 3.002750 4.809176 4.284277 5.939662 6.925734 18 C 2.412899 2.957264 2.950024 4.029888 5.013775 19 H 3.034661 3.675747 3.834887 4.748979 5.713888 20 C 2.949971 2.201631 2.412881 2.902968 3.768998 21 H 3.834901 2.464319 3.034805 2.764835 3.433130 11 12 13 14 15 11 C 0.000000 12 N 1.139503 0.000000 13 C 3.190951 3.893729 0.000000 14 C 4.812061 5.772000 2.291496 0.000000 15 O 4.301740 5.121801 1.392819 1.392807 0.000000 16 O 5.939837 6.925951 3.414719 1.186954 2.267972 17 O 3.154791 3.539043 1.186928 3.414697 2.267965 18 C 2.903264 3.769259 1.494703 2.322899 2.313348 19 H 2.764950 3.433220 2.225919 3.314899 3.286479 20 C 4.030058 5.013936 2.322944 1.494665 2.313350 21 H 4.749137 5.714011 3.314896 2.225898 3.286458 16 17 18 19 20 16 O 0.000000 17 O 4.473673 0.000000 18 C 3.482552 2.440371 0.000000 19 H 4.442675 2.820886 1.065117 0.000000 20 C 2.440337 3.482576 1.379834 2.183547 0.000000 21 H 2.820859 4.442646 2.183520 2.633162 1.065135 21 21 H 0.000000 Stoichiometry C10H6N2O3 Framework group C1[X(C10H6N2O3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.691741 -2.184262 0.073250 2 1 0 1.208441 -2.954010 0.611692 3 6 0 -0.691513 -2.184290 0.073225 4 1 0 -1.208208 -2.954070 0.611631 5 6 0 1.412583 -1.108956 -0.402628 6 1 0 1.043833 -0.524051 -1.221483 7 6 0 -1.412376 -1.108966 -0.402602 8 1 0 -1.043699 -0.524153 -1.221545 9 6 0 -2.830865 -1.083776 -0.244139 10 7 0 -3.961373 -1.077003 -0.101412 11 6 0 2.831120 -1.083678 -0.244216 12 7 0 3.961622 -1.076837 -0.101430 13 6 0 1.145622 1.605888 0.083650 14 6 0 -1.145874 1.605557 0.083593 15 8 0 -0.000197 2.145113 -0.496247 16 8 0 -2.237025 2.012434 -0.145971 17 8 0 2.236648 2.013036 -0.145894 18 6 0 0.689898 0.473820 0.946711 19 1 0 1.316621 0.119381 1.731609 20 6 0 -0.689936 0.473651 0.946688 21 1 0 -1.316541 0.119211 1.731704 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9447734 0.5349883 0.3620302 Standard basis: 3-21G (6D, 7F) There are 147 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 147 basis functions, 243 primitive gaussians, 147 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 915.9839614598 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 147 RedAO= T NBF= 147 NBsUse= 147 1.00D-06 NBFU= 147 Initial guess read from the checkpoint file: H:\3rdyearlabsmod3\Diels_Alder\Cyclohexene\Cyclohexene_CN_maleic_anhydride_TS_HF_3_21G_opt_freq.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=60876700. SCF Done: E(RHF) = -711.541237886 A.U. after 1 cycles Convg = 0.1961D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 147 NBasis= 147 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 147 NOA= 52 NOB= 52 NVA= 95 NVB= 95 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=59972005. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 1.65D-13 3.33D-08 XBig12= 7.39D+01 5.30D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.65D-13 3.33D-08 XBig12= 4.85D+00 5.36D-01. 3 vectors produced by pass 2 Test12= 1.65D-13 3.33D-08 XBig12= 6.96D-01 2.15D-01. 3 vectors produced by pass 3 Test12= 1.65D-13 3.33D-08 XBig12= 2.36D-01 2.12D-01. 3 vectors produced by pass 4 Test12= 1.65D-13 3.33D-08 XBig12= 4.41D-02 8.95D-02. 3 vectors produced by pass 5 Test12= 1.65D-13 3.33D-08 XBig12= 5.67D-03 1.37D-02. 3 vectors produced by pass 6 Test12= 1.65D-13 3.33D-08 XBig12= 1.12D-03 8.08D-03. 3 vectors produced by pass 7 Test12= 1.65D-13 3.33D-08 XBig12= 1.78D-04 2.66D-03. 3 vectors produced by pass 8 Test12= 1.65D-13 3.33D-08 XBig12= 1.85D-05 1.22D-03. 3 vectors produced by pass 9 Test12= 1.65D-13 3.33D-08 XBig12= 1.13D-06 1.73D-04. 3 vectors produced by pass 10 Test12= 1.65D-13 3.33D-08 XBig12= 1.22D-07 7.70D-05. 3 vectors produced by pass 11 Test12= 1.65D-13 3.33D-08 XBig12= 6.38D-09 1.96D-05. 3 vectors produced by pass 12 Test12= 1.65D-13 3.33D-08 XBig12= 7.04D-10 6.83D-06. 1 vectors produced by pass 13 Test12= 1.65D-13 3.33D-08 XBig12= 5.62D-11 1.54D-06. 1 vectors produced by pass 14 Test12= 1.65D-13 3.33D-08 XBig12= 3.60D-12 3.31D-07. 1 vectors produced by pass 15 Test12= 1.65D-13 3.33D-08 XBig12= 5.20D-13 2.22D-07. Inverted reduced A of dimension 42 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=59972446. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 60 vectors produced by pass 0 Test12= 7.48D-15 1.52D-09 XBig12= 1.53D-01 1.13D-01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.48D-15 1.52D-09 XBig12= 2.55D-02 3.41D-02. 60 vectors produced by pass 2 Test12= 7.48D-15 1.52D-09 XBig12= 5.67D-04 3.28D-03. 60 vectors produced by pass 3 Test12= 7.48D-15 1.52D-09 XBig12= 6.34D-06 2.84D-04. 60 vectors produced by pass 4 Test12= 7.48D-15 1.52D-09 XBig12= 4.65D-08 2.32D-05. 60 vectors produced by pass 5 Test12= 7.48D-15 1.52D-09 XBig12= 3.22D-10 2.25D-06. 60 vectors produced by pass 6 Test12= 7.48D-15 1.52D-09 XBig12= 1.89D-12 1.78D-07. 22 vectors produced by pass 7 Test12= 7.48D-15 1.52D-09 XBig12= 9.90D-15 1.05D-08. Inverted reduced A of dimension 442 with in-core refinement. Isotropic polarizability for W= 0.000000 107.96 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.55723 -20.50891 -20.50845 -15.53962 -15.53952 Alpha occ. eigenvalues -- -11.38678 -11.38590 -11.29459 -11.29417 -11.26828 Alpha occ. eigenvalues -- -11.26785 -11.25576 -11.25538 -11.25263 -11.25240 Alpha occ. eigenvalues -- -1.53985 -1.47624 -1.42463 -1.28611 -1.28521 Alpha occ. eigenvalues -- -1.20888 -1.15441 -1.11078 -0.99062 -0.97678 Alpha occ. eigenvalues -- -0.87469 -0.84635 -0.83280 -0.81551 -0.73511 Alpha occ. eigenvalues -- -0.73266 -0.73132 -0.70214 -0.69229 -0.67231 Alpha occ. eigenvalues -- -0.65348 -0.63788 -0.61297 -0.60771 -0.59643 Alpha occ. eigenvalues -- -0.59257 -0.57891 -0.57510 -0.54089 -0.50976 Alpha occ. eigenvalues -- -0.50260 -0.50114 -0.49871 -0.49144 -0.47051 Alpha occ. eigenvalues -- -0.39871 -0.38088 Alpha virt. eigenvalues -- 0.00518 0.02716 0.14658 0.15873 0.19243 Alpha virt. eigenvalues -- 0.19475 0.20234 0.22174 0.24469 0.26070 Alpha virt. eigenvalues -- 0.29019 0.29889 0.30889 0.32894 0.33776 Alpha virt. eigenvalues -- 0.35486 0.37461 0.39988 0.41449 0.42106 Alpha virt. eigenvalues -- 0.44001 0.51933 0.52532 0.53489 0.59631 Alpha virt. eigenvalues -- 0.62977 0.64471 0.67768 0.71329 0.83868 Alpha virt. eigenvalues -- 0.85245 0.90220 0.90437 0.91171 0.92014 Alpha virt. eigenvalues -- 0.92293 0.95006 0.96296 0.96984 0.97127 Alpha virt. eigenvalues -- 0.98384 1.01890 1.04415 1.04553 1.06012 Alpha virt. eigenvalues -- 1.09857 1.09952 1.14100 1.14275 1.18332 Alpha virt. eigenvalues -- 1.19304 1.20283 1.22040 1.22995 1.23635 Alpha virt. eigenvalues -- 1.25571 1.28078 1.30953 1.31933 1.32642 Alpha virt. eigenvalues -- 1.36593 1.39344 1.46415 1.49228 1.50629 Alpha virt. eigenvalues -- 1.51243 1.52884 1.54702 1.55540 1.56678 Alpha virt. eigenvalues -- 1.60205 1.68165 1.70575 1.80382 1.83053 Alpha virt. eigenvalues -- 1.85808 1.87740 1.89278 1.91328 1.92689 Alpha virt. eigenvalues -- 1.96075 1.96465 2.02060 2.06161 2.11568 Alpha virt. eigenvalues -- 2.14404 2.27071 2.39162 2.47463 3.03921 Alpha virt. eigenvalues -- 3.23986 3.36880 3.53358 3.70939 3.90252 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.190983 0.400490 0.449013 -0.029846 0.455833 -0.032121 2 H 0.400490 0.378607 -0.029845 -0.001564 -0.036960 0.001129 3 C 0.449013 -0.029845 5.190974 0.400492 -0.108317 -0.000903 4 H -0.029846 -0.001564 0.400492 0.378609 0.002248 0.000040 5 C 0.455833 -0.036960 -0.108317 0.002248 5.531792 0.390360 6 H -0.032121 0.001129 -0.000903 0.000040 0.390360 0.372416 7 C -0.108318 0.002248 0.455822 -0.036964 -0.023488 0.002214 8 H -0.000903 0.000040 -0.032119 0.001129 0.002213 0.006702 9 C 0.003713 -0.000054 -0.103815 -0.001301 -0.000122 -0.000046 10 N -0.000010 0.000000 -0.001245 0.000058 -0.000002 0.000000 11 C -0.103800 -0.001301 0.003712 -0.000054 0.128699 -0.035198 12 N -0.001245 0.000058 -0.000010 0.000000 -0.090518 -0.000275 13 C 0.000434 -0.000008 0.000182 0.000000 -0.014892 -0.003321 14 C 0.000182 0.000000 0.000435 -0.000008 0.001940 0.000274 15 O -0.000024 0.000000 -0.000025 0.000000 -0.000888 0.002020 16 O 0.000001 0.000000 0.000037 0.000000 0.000002 0.000000 17 O 0.000037 0.000000 0.000001 0.000000 -0.000539 -0.000350 18 C -0.027649 0.000585 -0.023425 -0.000033 0.044575 -0.019269 19 H -0.003652 0.000003 0.000109 0.000004 -0.009996 0.000389 20 C -0.023426 -0.000033 -0.027665 0.000585 -0.016539 -0.004069 21 H 0.000109 0.000004 -0.003654 0.000003 0.000719 0.000009 7 8 9 10 11 12 1 C -0.108318 -0.000903 0.003713 -0.000010 -0.103800 -0.001245 2 H 0.002248 0.000040 -0.000054 0.000000 -0.001301 0.000058 3 C 0.455822 -0.032119 -0.103815 -0.001245 0.003712 -0.000010 4 H -0.036964 0.001129 -0.001301 0.000058 -0.000054 0.000000 5 C -0.023488 0.002213 -0.000122 -0.000002 0.128699 -0.090518 6 H 0.002214 0.006702 -0.000046 0.000000 -0.035198 -0.000275 7 C 5.532010 0.390364 0.128634 -0.090529 -0.000122 -0.000002 8 H 0.390364 0.372411 -0.035204 -0.000275 -0.000046 0.000000 9 C 0.128634 -0.035204 4.849935 0.846631 -0.000009 0.000000 10 N -0.090529 -0.000275 0.846631 6.713664 0.000000 0.000000 11 C -0.000122 -0.000046 -0.000009 0.000000 4.849866 0.846630 12 N -0.000002 0.000000 0.000000 0.000000 0.846630 6.713657 13 C 0.001940 0.000273 -0.000005 0.000000 -0.001202 -0.000294 14 C -0.014915 -0.003322 -0.001207 -0.000294 -0.000005 0.000000 15 O -0.000888 0.002021 0.000014 0.000000 0.000014 0.000000 16 O -0.000539 -0.000350 0.002482 -0.000420 0.000000 0.000000 17 O 0.000002 0.000000 0.000000 0.000000 0.002477 -0.000419 18 C -0.016546 -0.004069 0.000315 -0.000003 -0.016621 -0.000619 19 H 0.000719 0.000009 -0.000015 0.000000 0.000476 0.000144 20 C 0.044559 -0.019276 -0.016635 -0.000619 0.000314 -0.000003 21 H -0.010002 0.000388 0.000476 0.000144 -0.000015 0.000000 13 14 15 16 17 18 1 C 0.000434 0.000182 -0.000024 0.000001 0.000037 -0.027649 2 H -0.000008 0.000000 0.000000 0.000000 0.000000 0.000585 3 C 0.000182 0.000435 -0.000025 0.000037 0.000001 -0.023425 4 H 0.000000 -0.000008 0.000000 0.000000 0.000000 -0.000033 5 C -0.014892 0.001940 -0.000888 0.000002 -0.000539 0.044575 6 H -0.003321 0.000274 0.002020 0.000000 -0.000350 -0.019269 7 C 0.001940 -0.014915 -0.000888 -0.000539 0.000002 -0.016546 8 H 0.000273 -0.003322 0.002021 -0.000350 0.000000 -0.004069 9 C -0.000005 -0.001207 0.000014 0.002482 0.000000 0.000315 10 N 0.000000 -0.000294 0.000000 -0.000420 0.000000 -0.000003 11 C -0.001202 -0.000005 0.000014 0.000000 0.002477 -0.016621 12 N -0.000294 0.000000 0.000000 0.000000 -0.000419 -0.000619 13 C 4.399232 -0.075519 0.187217 -0.001257 0.570505 0.144335 14 C -0.075519 4.399300 0.187242 0.570487 -0.001258 -0.081151 15 O 0.187217 0.187242 8.621872 -0.044584 -0.044584 -0.104332 16 O -0.001257 0.570487 -0.044584 8.096876 -0.000001 0.003499 17 O 0.570505 -0.001258 -0.044584 -0.000001 8.096846 -0.080980 18 C 0.144335 -0.081151 -0.104332 0.003499 -0.080980 6.004133 19 H -0.022162 0.001935 0.001269 -0.000002 -0.000918 0.385124 20 C -0.081145 0.144275 -0.104343 -0.080988 0.003499 0.171744 21 H 0.001935 -0.022164 0.001269 -0.000918 -0.000002 -0.023133 19 20 21 1 C -0.003652 -0.023426 0.000109 2 H 0.000003 -0.000033 0.000004 3 C 0.000109 -0.027665 -0.003654 4 H 0.000004 0.000585 0.000003 5 C -0.009996 -0.016539 0.000719 6 H 0.000389 -0.004069 0.000009 7 C 0.000719 0.044559 -0.010002 8 H 0.000009 -0.019276 0.000388 9 C -0.000015 -0.016635 0.000476 10 N 0.000000 -0.000619 0.000144 11 C 0.000476 0.000314 -0.000015 12 N 0.000144 -0.000003 0.000000 13 C -0.022162 -0.081145 0.001935 14 C 0.001935 0.144275 -0.022164 15 O 0.001269 -0.104343 0.001269 16 O -0.000002 -0.080988 -0.000918 17 O -0.000918 0.003499 -0.000002 18 C 0.385124 0.171744 -0.023133 19 H 0.350905 -0.023131 -0.000131 20 C -0.023131 6.004285 0.385128 21 H -0.000131 0.385128 0.350909 Mulliken atomic charges: 1 1 C -0.169801 2 H 0.286601 3 C -0.169754 4 H 0.286601 5 C -0.256120 6 H 0.319998 7 C -0.256198 8 H 0.320013 9 C 0.326214 10 N -0.467098 11 C 0.326185 12 N -0.467105 13 C 0.893753 14 C 0.893774 15 O -0.703270 16 O -0.544325 17 O -0.544316 18 C -0.356480 19 H 0.318919 20 C -0.356517 21 H 0.318925 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.116800 3 C 0.116848 5 C 0.063878 7 C 0.063815 9 C 0.326214 10 N -0.467098 11 C 0.326185 12 N -0.467105 13 C 0.893753 14 C 0.893774 15 O -0.703270 16 O -0.544325 17 O -0.544316 18 C -0.037560 20 C -0.037592 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.087629 2 H 0.087432 3 C -0.087613 4 H 0.087439 5 C 0.191700 6 H 0.058023 7 C 0.191606 8 H 0.058037 9 C 0.049974 10 N -0.265046 11 C 0.049942 12 N -0.265045 13 C 1.208545 14 C 1.208458 15 O -0.894039 16 O -0.713112 17 O -0.713138 18 C -0.157532 19 H 0.074720 20 C -0.157431 21 H 0.074710 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.000198 2 H 0.000000 3 C -0.000175 4 H 0.000000 5 C 0.249723 6 H 0.000000 7 C 0.249643 8 H 0.000000 9 C 0.049974 10 N -0.265046 11 C 0.049942 12 N -0.265045 13 C 1.208545 14 C 1.208458 15 O -0.894039 16 O -0.713112 17 O -0.713138 18 C -0.082812 19 H 0.000000 20 C -0.082721 21 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2855.9796 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0005 Y= -4.9947 Z= 2.3747 Tot= 5.5305 Quadrupole moment (field-independent basis, Debye-Ang): XX= -130.8866 YY= -90.5963 ZZ= -79.7932 XY= -0.0010 XZ= -0.0007 YZ= 1.8828 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.4612 YY= 9.8290 ZZ= 20.6322 XY= -0.0010 XZ= -0.0007 YZ= 1.8828 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0056 YYY= -21.7344 ZZZ= 0.1191 XYY= -0.0034 XXY= 12.8061 XXZ= 5.8180 XZZ= -0.0011 YZZ= 7.2430 YYZ= 19.9993 XYZ= -0.0017 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3192.4208 YYYY= -1260.2636 ZZZZ= -181.7244 XXXY= 0.0023 XXXZ= -0.0013 YYYX= -0.0198 YYYZ= -16.7086 ZZZX= 0.0014 ZZZY= -12.8681 XXYY= -681.6365 XXZZ= -393.1888 YYZZ= -246.5429 XXYZ= 0.9021 YYXZ= 0.0009 ZZXY= 0.0023 N-N= 9.159839614598D+02 E-N=-3.495474598206D+03 KE= 7.100358890290D+02 Exact polarizability: 169.085 0.003 99.006 0.000 -1.663 55.798 Approx polarizability: 170.435 0.006 94.453 0.001 -1.985 56.155 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -772.6220 0.0005 0.0005 0.0008 0.5980 0.7315 Low frequencies --- 1.8910 34.4020 95.3282 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -772.6220 34.4019 95.3282 Red. masses -- 7.6926 11.9115 8.9388 Frc consts -- 2.7056 0.0083 0.0479 IR Inten -- 2.6987 0.5603 10.2475 Raman Activ -- 192.2390 0.6064 0.1869 Depolar (P) -- 0.7078 0.7500 0.6955 Depolar (U) -- 0.8289 0.8571 0.8204 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.05 0.04 -0.02 0.02 -0.03 0.00 0.00 0.29 2 1 0.00 -0.10 -0.15 0.03 0.03 -0.08 0.03 0.06 0.33 3 6 0.10 -0.05 0.04 -0.02 -0.02 0.03 0.00 0.00 0.29 4 1 0.00 -0.10 -0.15 0.03 -0.03 0.08 -0.03 0.06 0.33 5 6 -0.08 0.30 0.19 -0.08 0.06 -0.04 -0.05 -0.03 0.13 6 1 0.08 -0.17 -0.23 -0.16 0.09 0.01 -0.15 -0.11 0.12 7 6 0.08 0.30 0.19 -0.08 -0.06 0.04 0.05 -0.03 0.13 8 1 -0.08 -0.17 -0.23 -0.16 -0.09 -0.01 0.15 -0.11 0.12 9 6 0.02 0.05 0.03 -0.07 -0.09 0.15 0.02 -0.01 -0.13 10 7 0.01 -0.01 -0.01 -0.06 -0.11 0.25 -0.02 0.01 -0.44 11 6 -0.02 0.05 0.03 -0.07 0.09 -0.15 -0.02 -0.01 -0.13 12 7 -0.01 -0.01 -0.01 -0.06 0.11 -0.25 0.02 0.01 -0.44 13 6 0.01 -0.02 -0.01 0.08 0.00 0.20 0.00 0.00 0.04 14 6 -0.01 -0.02 -0.01 0.08 0.00 -0.20 0.00 0.00 0.04 15 8 0.00 -0.01 0.03 0.18 0.00 0.00 0.00 -0.03 0.00 16 8 0.00 0.01 0.00 0.11 -0.04 -0.43 0.00 0.01 0.05 17 8 0.00 0.01 0.00 0.11 0.04 0.43 0.00 0.01 0.05 18 6 0.14 -0.27 -0.25 -0.07 -0.03 0.07 0.00 0.03 0.08 19 1 -0.05 0.22 0.15 -0.17 -0.11 0.12 0.00 0.07 0.09 20 6 -0.14 -0.27 -0.25 -0.07 0.03 -0.07 0.00 0.03 0.08 21 1 0.05 0.22 0.15 -0.17 0.11 -0.12 0.00 0.07 0.09 4 5 6 A A A Frequencies -- 112.8027 121.7236 159.4158 Red. masses -- 13.4674 12.9800 14.2139 Frc consts -- 0.1010 0.1133 0.2128 IR Inten -- 0.0683 2.9754 0.2754 Raman Activ -- 0.5371 0.8619 0.3992 Depolar (P) -- 0.7500 0.2313 0.5092 Depolar (U) -- 0.8571 0.3757 0.6748 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.01 0.01 -0.05 -0.04 0.00 -0.05 0.07 2 1 -0.01 0.05 0.02 0.02 -0.06 -0.07 0.00 -0.01 0.13 3 6 -0.04 -0.02 -0.01 -0.01 -0.05 -0.04 0.00 -0.05 0.07 4 1 -0.01 -0.05 -0.02 -0.02 -0.06 -0.07 0.00 -0.01 0.13 5 6 -0.09 0.06 0.00 -0.03 -0.01 0.01 -0.01 -0.07 0.00 6 1 -0.12 0.00 -0.03 -0.09 0.01 0.05 -0.02 -0.13 -0.04 7 6 -0.09 -0.06 0.00 0.03 -0.01 0.01 0.01 -0.07 0.00 8 1 -0.12 0.00 0.03 0.09 0.01 0.05 0.02 -0.13 -0.04 9 6 -0.10 -0.20 -0.04 0.04 0.21 0.01 0.01 0.01 0.00 10 7 -0.11 -0.39 -0.09 0.05 0.51 0.01 0.01 0.14 -0.02 11 6 -0.10 0.21 0.04 -0.04 0.21 0.01 -0.01 0.01 -0.01 12 7 -0.11 0.40 0.09 -0.04 0.51 0.01 -0.01 0.14 -0.02 13 6 0.09 -0.15 -0.05 0.00 -0.19 0.00 0.01 0.04 0.04 14 6 0.09 0.14 0.05 0.00 -0.19 0.00 -0.01 0.04 0.04 15 8 0.15 0.00 0.00 0.00 -0.32 -0.13 0.00 0.49 0.52 16 8 0.15 0.36 0.16 0.01 -0.19 -0.02 -0.06 -0.27 -0.28 17 8 0.15 -0.36 -0.16 -0.01 -0.19 -0.01 0.06 -0.27 -0.28 18 6 -0.02 -0.06 0.00 0.00 -0.09 0.11 0.00 -0.03 -0.05 19 1 -0.06 -0.10 0.01 0.01 -0.09 0.10 0.00 -0.09 -0.08 20 6 -0.02 0.06 0.00 0.00 -0.09 0.11 0.00 -0.03 -0.05 21 1 -0.06 0.10 -0.01 -0.01 -0.09 0.10 0.00 -0.09 -0.08 7 8 9 A A A Frequencies -- 172.4433 174.2929 250.3065 Red. masses -- 9.0317 7.4014 6.2499 Frc consts -- 0.1582 0.1325 0.2307 IR Inten -- 1.3495 17.3432 0.0468 Raman Activ -- 7.7558 1.1095 4.2437 Depolar (P) -- 0.7500 0.7038 0.7500 Depolar (U) -- 0.8571 0.8262 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.00 0.04 0.01 -0.18 0.10 -0.14 -0.08 0.16 2 1 0.09 -0.01 0.04 0.01 -0.09 0.22 -0.33 -0.13 0.27 3 6 0.12 0.00 -0.04 0.00 -0.18 0.10 -0.14 0.08 -0.16 4 1 0.09 0.01 -0.05 -0.01 -0.09 0.22 -0.33 0.13 -0.27 5 6 0.13 0.00 0.08 -0.02 -0.23 -0.06 0.00 -0.14 0.24 6 1 0.12 0.03 0.10 -0.04 -0.33 -0.12 0.05 -0.18 0.19 7 6 0.13 0.00 -0.07 0.02 -0.23 -0.06 0.00 0.14 -0.24 8 1 0.12 -0.03 -0.10 0.04 -0.33 -0.12 0.05 0.18 -0.19 9 6 0.14 0.02 -0.01 0.03 -0.07 -0.02 0.01 0.09 -0.15 10 7 0.16 0.09 0.16 0.04 0.18 0.06 0.05 -0.15 0.19 11 6 0.14 -0.02 0.01 -0.03 -0.07 -0.02 0.01 -0.09 0.15 12 7 0.16 -0.10 -0.16 -0.04 0.18 0.05 0.05 0.15 -0.19 13 6 -0.14 -0.10 0.06 -0.01 0.06 -0.05 0.02 0.02 -0.01 14 6 -0.14 0.10 -0.06 0.00 0.06 -0.05 0.02 -0.02 0.01 15 8 -0.07 0.00 0.00 0.00 0.11 0.00 0.01 0.00 0.00 16 8 -0.08 0.29 -0.02 0.02 0.20 0.14 0.01 -0.06 0.02 17 8 -0.08 -0.29 0.01 -0.02 0.19 0.14 0.01 0.06 -0.02 18 6 -0.26 0.02 0.10 0.00 -0.08 -0.21 0.05 0.01 0.01 19 1 -0.35 -0.01 0.15 -0.02 -0.11 -0.21 0.03 0.08 0.06 20 6 -0.26 -0.01 -0.10 0.00 -0.08 -0.21 0.05 -0.01 -0.01 21 1 -0.35 0.01 -0.15 0.01 -0.11 -0.21 0.03 -0.08 -0.06 10 11 12 A A A Frequencies -- 267.8135 304.7412 311.6776 Red. masses -- 7.8379 3.8449 8.8725 Frc consts -- 0.3312 0.2104 0.5078 IR Inten -- 0.1175 6.6458 0.5606 Raman Activ -- 1.3948 10.2896 6.6542 Depolar (P) -- 0.7500 0.7017 0.3705 Depolar (U) -- 0.8571 0.8247 0.5407 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.15 0.09 0.00 0.20 0.14 -0.02 -0.04 0.05 2 1 0.13 0.23 0.12 -0.02 0.37 0.40 0.11 0.05 0.05 3 6 0.04 -0.15 -0.09 0.00 0.20 0.14 0.02 -0.04 0.05 4 1 0.13 -0.23 -0.12 0.02 0.37 0.40 -0.11 0.05 0.05 5 6 -0.09 0.31 0.23 0.04 0.03 -0.15 -0.25 0.03 -0.08 6 1 -0.08 0.23 0.17 0.05 -0.06 -0.22 -0.39 0.00 -0.03 7 6 -0.09 -0.31 -0.23 -0.04 0.03 -0.15 0.25 0.03 -0.08 8 1 -0.08 -0.23 -0.17 -0.05 -0.06 -0.22 0.39 0.00 -0.03 9 6 -0.07 -0.18 -0.11 -0.04 0.03 -0.09 0.31 0.08 -0.13 10 7 -0.04 0.19 0.09 -0.02 -0.02 0.06 0.34 -0.10 0.08 11 6 -0.07 0.18 0.11 0.04 0.03 -0.09 -0.31 0.08 -0.13 12 7 -0.04 -0.19 -0.09 0.02 -0.02 0.06 -0.34 -0.10 0.08 13 6 0.04 0.04 -0.02 0.00 -0.06 0.00 0.00 0.01 0.02 14 6 0.04 -0.04 0.02 0.00 -0.06 0.00 0.00 0.01 0.02 15 8 0.03 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 16 8 0.04 -0.01 0.07 -0.02 -0.07 0.07 0.00 -0.01 -0.01 17 8 0.04 0.01 -0.07 0.02 -0.07 0.07 0.00 -0.01 -0.01 18 6 0.05 0.01 0.01 -0.01 -0.08 -0.07 -0.01 0.05 0.06 19 1 0.02 0.13 0.10 0.00 -0.13 -0.11 0.02 -0.01 0.01 20 6 0.05 -0.01 -0.01 0.01 -0.08 -0.07 0.01 0.05 0.06 21 1 0.02 -0.13 -0.10 0.00 -0.13 -0.10 -0.02 -0.01 0.01 13 14 15 A A A Frequencies -- 435.2257 481.2942 542.9497 Red. masses -- 11.5463 4.1640 3.1330 Frc consts -- 1.2886 0.5683 0.5442 IR Inten -- 14.8610 1.5583 0.5111 Raman Activ -- 1.2955 1.9827 0.6979 Depolar (P) -- 0.5888 0.7500 0.7500 Depolar (U) -- 0.7412 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.05 -0.01 -0.05 -0.10 0.03 0.07 0.22 2 1 -0.01 0.11 0.14 0.01 -0.15 -0.28 -0.03 0.23 0.50 3 6 0.00 0.05 0.05 -0.01 0.05 0.10 0.03 -0.07 -0.22 4 1 0.01 0.11 0.14 0.01 0.15 0.28 -0.03 -0.23 -0.50 5 6 0.02 -0.01 -0.07 -0.01 0.00 0.02 0.01 -0.07 -0.06 6 1 0.01 -0.02 -0.07 -0.05 0.25 0.23 -0.10 -0.24 -0.14 7 6 -0.02 -0.01 -0.07 -0.01 0.00 -0.02 0.01 0.07 0.06 8 1 -0.01 -0.02 -0.07 -0.05 -0.25 -0.23 -0.10 0.24 0.14 9 6 -0.03 -0.02 -0.08 -0.02 0.04 0.03 -0.01 -0.03 0.12 10 7 -0.02 0.01 0.04 -0.02 -0.02 -0.02 -0.03 0.02 -0.04 11 6 0.03 -0.02 -0.08 -0.02 -0.04 -0.03 -0.01 0.03 -0.12 12 7 0.02 0.01 0.04 -0.02 0.02 0.02 -0.03 -0.02 0.04 13 6 -0.01 -0.07 0.12 0.05 0.10 0.12 0.02 0.03 0.04 14 6 0.01 -0.07 0.12 0.05 -0.10 -0.12 0.02 -0.03 -0.04 15 8 0.00 -0.24 0.26 0.04 0.00 0.00 0.02 0.00 0.00 16 8 0.23 0.30 -0.29 0.03 -0.03 0.11 0.01 -0.01 0.03 17 8 -0.23 0.30 -0.29 0.03 0.03 -0.11 0.01 0.01 -0.03 18 6 0.03 -0.17 0.13 -0.03 0.16 0.23 -0.03 0.07 0.08 19 1 -0.01 -0.27 0.13 -0.16 0.13 0.32 -0.06 0.03 0.08 20 6 -0.03 -0.17 0.13 -0.03 -0.16 -0.23 -0.03 -0.07 -0.08 21 1 0.01 -0.27 0.13 -0.16 -0.13 -0.32 -0.06 -0.03 -0.08 16 17 18 A A A Frequencies -- 608.6508 620.2685 625.7551 Red. masses -- 6.2067 9.4414 4.8569 Frc consts -- 1.3547 2.1402 1.1205 IR Inten -- 0.4310 0.5635 2.9086 Raman Activ -- 8.2170 3.0766 8.9389 Depolar (P) -- 0.2655 0.7174 0.7500 Depolar (U) -- 0.4196 0.8355 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.10 -0.07 0.07 -0.14 0.01 -0.11 0.22 -0.01 2 1 -0.06 0.29 0.24 0.03 -0.05 0.20 0.03 0.39 0.09 3 6 0.01 0.10 -0.07 -0.07 -0.15 0.01 -0.11 -0.22 0.01 4 1 0.06 0.29 0.24 -0.03 -0.05 0.20 0.03 -0.39 -0.09 5 6 -0.01 -0.02 -0.09 0.03 -0.10 -0.02 0.00 0.13 -0.10 6 1 0.21 0.03 -0.16 -0.16 -0.16 0.03 0.28 0.17 -0.21 7 6 0.01 -0.02 -0.09 -0.03 -0.10 -0.02 0.00 -0.13 0.10 8 1 -0.21 0.03 -0.16 0.16 -0.16 0.03 0.28 -0.17 0.21 9 6 0.14 -0.03 0.38 -0.05 0.53 0.07 0.03 0.23 -0.07 10 7 0.08 0.00 -0.16 -0.08 -0.18 -0.02 0.04 -0.08 0.02 11 6 -0.14 -0.03 0.38 0.05 0.53 0.07 0.03 -0.23 0.07 12 7 -0.08 0.00 -0.16 0.08 -0.18 -0.02 0.04 0.08 -0.02 13 6 -0.03 -0.04 -0.02 -0.05 -0.05 -0.04 -0.03 0.07 -0.01 14 6 0.03 -0.04 -0.02 0.05 -0.05 -0.04 -0.03 -0.07 0.01 15 8 0.00 0.00 0.02 0.00 0.04 0.01 -0.03 0.00 0.00 16 8 0.05 0.01 0.00 0.07 0.01 0.01 0.02 0.05 -0.02 17 8 -0.05 0.01 0.00 -0.07 0.01 0.01 0.02 -0.05 0.02 18 6 -0.03 -0.04 -0.04 -0.04 -0.03 -0.03 0.02 0.08 0.00 19 1 0.01 -0.18 -0.14 0.01 -0.13 -0.12 0.08 0.11 -0.02 20 6 0.03 -0.04 -0.04 0.04 -0.03 -0.03 0.02 -0.08 0.00 21 1 -0.01 -0.18 -0.14 -0.01 -0.13 -0.12 0.08 -0.11 0.02 19 20 21 A A A Frequencies -- 634.2594 675.1581 681.9870 Red. masses -- 4.4869 7.0911 10.4078 Frc consts -- 1.0635 1.9045 2.8521 IR Inten -- 8.6480 0.1503 1.1899 Raman Activ -- 8.5130 14.4115 8.3403 Depolar (P) -- 0.7500 0.7500 0.0476 Depolar (U) -- 0.8571 0.8571 0.0908 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 -0.02 -0.06 0.04 0.04 0.00 0.04 0.00 2 1 0.02 0.14 0.06 -0.05 -0.07 -0.12 0.01 -0.05 -0.13 3 6 -0.03 -0.06 0.02 -0.06 -0.04 -0.04 0.00 0.04 0.00 4 1 0.02 -0.14 -0.06 -0.05 0.07 0.12 -0.01 -0.05 -0.13 5 6 0.01 0.01 -0.09 -0.04 0.14 0.21 -0.01 0.04 0.06 6 1 0.14 -0.05 -0.20 -0.16 0.22 0.33 -0.03 0.10 0.12 7 6 0.01 -0.01 0.09 -0.04 -0.14 -0.21 0.01 0.04 0.06 8 1 0.14 0.05 0.20 -0.16 -0.22 -0.33 0.03 0.10 0.12 9 6 0.01 0.00 -0.11 0.10 0.17 0.32 0.00 -0.07 -0.07 10 7 0.03 0.00 0.04 0.05 -0.06 -0.13 0.01 0.02 0.03 11 6 0.01 0.00 0.11 0.10 -0.17 -0.32 0.00 -0.07 -0.07 12 7 0.03 0.00 -0.04 0.05 0.06 0.13 -0.01 0.02 0.03 13 6 0.10 -0.10 0.07 0.02 -0.10 0.00 -0.35 -0.06 -0.08 14 6 0.10 0.10 -0.07 0.02 0.10 0.00 0.35 -0.06 -0.08 15 8 0.12 0.00 0.00 0.04 0.00 0.00 0.00 0.23 -0.10 16 8 -0.03 -0.14 0.11 -0.05 -0.04 0.02 0.39 -0.09 0.07 17 8 -0.03 0.14 -0.11 -0.05 0.04 -0.02 -0.39 -0.09 0.07 18 6 -0.15 -0.17 0.03 -0.02 -0.15 -0.02 -0.04 -0.02 0.04 19 1 -0.34 -0.38 0.08 -0.11 -0.09 0.09 0.19 0.25 -0.03 20 6 -0.15 0.17 -0.03 -0.02 0.15 0.02 0.04 -0.02 0.04 21 1 -0.34 0.38 -0.08 -0.11 0.09 -0.09 -0.19 0.25 -0.03 22 23 24 A A A Frequencies -- 733.0137 786.4771 811.4441 Red. masses -- 7.6380 8.7925 8.2730 Frc consts -- 2.4180 3.2043 3.2095 IR Inten -- 5.8893 17.8539 39.3493 Raman Activ -- 0.0969 0.0220 3.1709 Depolar (P) -- 0.7500 0.7500 0.3653 Depolar (U) -- 0.8571 0.8571 0.5351 Atom AN X Y Z X Y Z X Y Z 1 6 0.35 -0.04 0.05 0.05 -0.02 0.00 -0.01 -0.07 0.01 2 1 0.45 0.00 0.01 0.06 -0.08 -0.08 0.02 0.03 0.14 3 6 0.35 0.04 -0.05 0.05 0.02 0.00 0.01 -0.07 0.01 4 1 0.45 0.00 -0.01 0.06 0.08 0.08 -0.02 0.03 0.14 5 6 0.04 0.02 0.05 0.00 0.01 0.04 -0.02 -0.01 -0.06 6 1 0.00 -0.01 0.06 -0.04 -0.02 0.05 0.06 -0.13 -0.19 7 6 0.04 -0.02 -0.05 0.00 -0.01 -0.04 0.02 -0.01 -0.06 8 1 0.00 0.01 -0.06 -0.04 0.02 -0.05 -0.06 -0.13 -0.19 9 6 -0.18 0.27 -0.06 0.00 0.05 0.03 -0.02 0.00 0.03 10 7 -0.20 -0.06 0.04 -0.01 -0.01 -0.01 -0.03 0.00 -0.01 11 6 -0.18 -0.27 0.06 0.00 -0.05 -0.03 0.02 0.00 0.03 12 7 -0.20 0.06 -0.04 -0.01 0.01 0.01 0.03 0.00 -0.01 13 6 0.00 -0.06 0.02 0.05 0.13 -0.31 -0.10 0.34 0.35 14 6 0.00 0.06 -0.02 0.05 -0.13 0.31 0.10 0.34 0.35 15 8 0.00 0.00 0.00 0.03 0.00 0.00 0.00 -0.06 -0.24 16 8 -0.04 -0.01 0.00 0.21 -0.08 -0.01 0.04 -0.10 -0.08 17 8 -0.04 0.01 0.00 0.21 0.08 0.01 -0.04 -0.10 -0.08 18 6 0.03 -0.05 0.00 -0.36 0.12 -0.13 0.02 -0.06 -0.03 19 1 0.01 -0.05 0.02 -0.32 0.10 -0.18 0.04 -0.29 -0.15 20 6 0.03 0.05 0.00 -0.36 -0.12 0.13 -0.02 -0.06 -0.03 21 1 0.01 0.05 -0.02 -0.32 -0.10 0.18 -0.04 -0.29 -0.15 25 26 27 A A A Frequencies -- 850.2204 879.2874 912.2128 Red. masses -- 8.1820 1.4059 7.0111 Frc consts -- 3.4848 0.6404 3.4374 IR Inten -- 1.5729 5.5439 1.5123 Raman Activ -- 3.6865 58.5431 5.3230 Depolar (P) -- 0.7500 0.3754 0.7185 Depolar (U) -- 0.8571 0.5459 0.8362 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 0.02 -0.02 -0.07 -0.03 0.00 0.03 -0.01 2 1 -0.01 -0.06 0.03 -0.02 0.16 0.30 -0.02 0.06 0.06 3 6 0.02 0.05 -0.02 0.02 -0.07 -0.03 0.00 0.03 -0.01 4 1 -0.01 0.06 -0.03 0.02 0.16 0.30 0.02 0.06 0.06 5 6 -0.02 0.01 0.03 -0.02 0.02 -0.05 0.01 -0.01 0.01 6 1 0.00 -0.11 -0.07 0.09 -0.24 -0.30 -0.03 0.13 0.14 7 6 -0.02 -0.01 -0.03 0.02 0.02 -0.05 -0.01 -0.01 0.01 8 1 0.00 0.11 0.07 -0.09 -0.24 -0.30 0.03 0.13 0.14 9 6 0.01 0.02 0.02 -0.02 -0.01 0.01 0.01 0.01 0.00 10 7 0.01 -0.01 -0.01 -0.02 0.00 0.00 0.01 0.00 0.00 11 6 0.01 -0.02 -0.02 0.02 -0.01 0.01 -0.01 0.01 0.00 12 7 0.01 0.01 0.01 0.02 0.00 0.00 -0.01 0.00 0.00 13 6 -0.03 0.37 0.30 0.00 0.00 -0.01 0.06 0.01 -0.08 14 6 -0.03 -0.37 -0.30 0.00 0.00 -0.01 -0.06 0.01 -0.08 15 8 -0.04 0.00 0.00 0.00 0.02 -0.01 0.00 0.29 -0.24 16 8 0.07 0.07 0.08 0.00 0.00 0.01 -0.09 0.06 -0.02 17 8 0.07 -0.07 -0.08 0.00 0.00 0.01 0.09 0.06 -0.02 18 6 -0.05 -0.15 -0.22 0.04 0.02 0.07 0.01 -0.29 0.25 19 1 -0.07 -0.29 -0.27 0.02 0.38 0.27 0.16 -0.43 0.09 20 6 -0.05 0.15 0.22 -0.04 0.02 0.07 -0.01 -0.29 0.25 21 1 -0.07 0.29 0.27 -0.02 0.38 0.27 -0.16 -0.43 0.09 28 29 30 A A A Frequencies -- 1006.6509 1012.4539 1059.8276 Red. masses -- 1.5718 6.4543 2.4738 Frc consts -- 0.9384 3.8981 1.6372 IR Inten -- 66.8684 86.7544 6.5904 Raman Activ -- 35.9202 0.6723 6.9443 Depolar (P) -- 0.1575 0.7500 0.4667 Depolar (U) -- 0.2721 0.8571 0.6364 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.10 0.00 0.00 0.01 -0.03 0.08 -0.02 2 1 -0.13 0.33 0.53 -0.01 -0.03 -0.04 -0.26 -0.10 -0.06 3 6 -0.01 -0.02 -0.10 0.00 0.00 -0.01 0.03 0.08 -0.02 4 1 0.13 0.33 0.53 -0.01 0.03 0.04 0.25 -0.10 -0.06 5 6 0.01 0.01 0.10 0.00 0.00 0.01 0.16 -0.10 0.04 6 1 -0.01 0.08 0.17 -0.01 0.05 0.05 0.16 -0.06 0.08 7 6 -0.01 0.01 0.10 0.00 0.00 -0.01 -0.16 -0.10 0.04 8 1 0.01 0.08 0.17 -0.01 -0.05 -0.05 -0.16 -0.06 0.08 9 6 0.00 -0.01 -0.05 0.00 0.00 0.00 0.05 0.04 -0.03 10 7 0.02 0.00 0.01 0.00 0.00 0.00 0.09 -0.01 -0.01 11 6 0.00 -0.01 -0.05 0.00 0.00 0.00 -0.05 0.04 -0.03 12 7 -0.02 0.00 0.01 0.00 0.00 0.00 -0.09 -0.01 -0.01 13 6 0.00 0.00 0.00 -0.09 -0.03 0.06 0.00 0.03 0.04 14 6 0.00 0.00 0.00 -0.09 0.03 -0.06 0.00 0.03 0.04 15 8 0.00 -0.01 0.01 0.47 0.00 0.00 0.00 0.00 -0.02 16 8 0.00 0.00 0.00 -0.15 -0.01 0.03 0.00 0.00 -0.01 17 8 0.00 0.00 0.00 -0.15 0.01 -0.03 0.00 0.00 -0.01 18 6 -0.02 0.01 -0.03 -0.05 0.16 -0.15 0.01 -0.05 -0.03 19 1 -0.03 -0.14 -0.09 0.27 0.30 -0.36 -0.17 0.42 0.35 20 6 0.02 0.01 -0.03 -0.05 -0.16 0.15 -0.01 -0.05 -0.03 21 1 0.03 -0.14 -0.09 0.27 -0.30 0.36 0.17 0.42 0.34 31 32 33 A A A Frequencies -- 1078.8126 1121.1921 1129.9205 Red. masses -- 1.4279 4.0072 1.3074 Frc consts -- 0.9791 2.9679 0.9834 IR Inten -- 40.6753 31.2261 60.6249 Raman Activ -- 11.3129 10.3436 20.6333 Depolar (P) -- 0.7500 0.7500 0.2087 Depolar (U) -- 0.8571 0.8571 0.3454 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 -0.06 -0.03 0.07 0.02 -0.02 0.01 -0.01 2 1 -0.04 0.06 0.18 -0.04 -0.04 -0.13 -0.15 -0.10 -0.05 3 6 0.01 0.07 0.06 -0.03 -0.07 -0.02 0.02 0.01 -0.01 4 1 -0.04 -0.06 -0.18 -0.04 0.04 0.13 0.14 -0.10 -0.06 5 6 -0.04 0.06 0.03 0.14 -0.06 -0.02 0.05 0.01 0.05 6 1 0.09 -0.40 -0.38 0.22 0.20 0.14 0.16 -0.34 -0.26 7 6 -0.04 -0.06 -0.03 0.14 0.06 0.01 -0.05 0.01 0.05 8 1 0.09 0.40 0.38 0.22 -0.20 -0.14 -0.16 -0.34 -0.26 9 6 0.01 0.02 0.01 -0.04 -0.03 0.02 0.01 0.01 -0.02 10 7 0.01 0.00 0.00 -0.07 0.01 0.01 0.03 0.00 0.00 11 6 0.01 -0.02 -0.01 -0.04 0.03 -0.02 -0.01 0.01 -0.02 12 7 0.01 0.00 0.00 -0.07 -0.01 -0.01 -0.03 0.00 0.00 13 6 -0.02 0.02 -0.02 -0.12 0.14 -0.13 -0.01 0.01 -0.03 14 6 -0.02 -0.02 0.02 -0.12 -0.14 0.13 0.01 0.01 -0.03 15 8 0.04 0.00 0.00 0.16 0.00 0.00 0.00 -0.02 0.02 16 8 -0.01 0.00 0.00 -0.02 0.02 -0.01 -0.01 0.00 0.01 17 8 -0.01 0.00 0.00 -0.02 -0.02 0.01 0.01 0.00 0.01 18 6 0.01 -0.02 0.02 0.05 -0.16 0.06 0.04 0.03 0.04 19 1 -0.10 0.25 0.24 -0.26 0.06 0.42 0.35 -0.18 -0.30 20 6 0.01 0.02 -0.02 0.05 0.16 -0.06 -0.04 0.03 0.04 21 1 -0.10 -0.25 -0.24 -0.26 -0.06 -0.42 -0.35 -0.18 -0.30 34 35 36 A A A Frequencies -- 1133.1533 1158.0950 1174.5174 Red. masses -- 2.9808 1.3487 1.2275 Frc consts -- 2.2551 1.0657 0.9977 IR Inten -- 17.2300 38.0406 2.4815 Raman Activ -- 0.4173 1.7664 0.2284 Depolar (P) -- 0.7495 0.7500 0.7500 Depolar (U) -- 0.8568 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 -0.11 0.02 -0.05 -0.07 -0.01 0.02 0.02 2 1 -0.15 0.22 0.27 -0.03 0.26 0.43 -0.01 -0.18 -0.26 3 6 -0.05 -0.02 0.11 0.02 0.05 0.07 -0.01 -0.02 -0.02 4 1 -0.15 -0.22 -0.27 -0.04 -0.26 -0.43 -0.01 0.18 0.26 5 6 0.18 -0.01 0.10 -0.03 0.00 0.01 0.02 0.03 0.04 6 1 0.49 -0.02 -0.06 -0.09 0.15 0.15 0.14 -0.26 -0.24 7 6 0.18 0.01 -0.10 -0.03 0.00 -0.01 0.02 -0.03 -0.04 8 1 0.49 0.02 0.06 -0.09 -0.15 -0.15 0.14 0.26 0.24 9 6 -0.05 -0.04 0.07 0.01 0.01 0.00 0.00 0.00 0.01 10 7 -0.10 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 11 6 -0.05 0.04 -0.07 0.01 -0.01 0.00 0.00 0.00 -0.01 12 7 -0.10 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 13 6 0.05 -0.05 0.05 -0.03 0.03 -0.04 -0.02 0.02 -0.02 14 6 0.05 0.05 -0.05 -0.03 -0.03 0.04 -0.02 -0.02 0.02 15 8 -0.06 0.00 0.00 0.04 0.00 0.00 0.02 0.00 0.00 16 8 0.01 -0.01 0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 17 8 0.01 0.01 -0.01 -0.01 -0.01 0.01 -0.01 0.00 0.00 18 6 -0.03 0.04 -0.04 0.02 0.01 0.05 0.01 0.04 0.06 19 1 0.06 0.06 -0.11 0.03 -0.40 -0.15 0.06 -0.45 -0.21 20 6 -0.03 -0.04 0.04 0.02 -0.01 -0.05 0.01 -0.04 -0.06 21 1 0.07 -0.06 0.12 0.03 0.40 0.15 0.06 0.45 0.21 37 38 39 A A A Frequencies -- 1180.6791 1245.2050 1302.0241 Red. masses -- 1.3290 2.4132 5.0298 Frc consts -- 1.0915 2.2046 5.0239 IR Inten -- 64.4692 0.0056 287.0473 Raman Activ -- 2.3772 37.2184 21.6595 Depolar (P) -- 0.3009 0.1322 0.2016 Depolar (U) -- 0.4626 0.2335 0.3356 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.14 -0.10 0.04 0.03 0.01 0.00 2 1 0.04 0.05 0.05 0.51 0.10 0.01 0.12 0.03 -0.06 3 6 0.00 0.00 0.00 -0.14 -0.10 0.04 -0.03 0.01 0.00 4 1 -0.04 0.05 0.05 -0.51 0.10 0.01 -0.12 0.03 -0.06 5 6 -0.01 -0.02 -0.03 0.14 0.08 -0.02 -0.01 0.01 0.01 6 1 -0.08 0.27 0.23 0.36 0.19 -0.05 -0.01 -0.14 -0.09 7 6 0.01 -0.02 -0.03 -0.14 0.08 -0.02 0.01 0.01 0.01 8 1 0.08 0.27 0.23 -0.36 0.19 -0.05 0.01 -0.14 -0.10 9 6 0.00 0.00 0.01 0.03 -0.01 -0.01 0.00 -0.01 0.00 10 7 0.00 0.00 0.00 0.06 0.00 -0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.01 -0.03 -0.01 -0.01 0.00 -0.01 0.00 12 7 0.00 0.00 0.00 -0.06 0.00 -0.01 0.00 0.00 0.00 13 6 -0.02 0.05 -0.03 0.00 -0.01 0.00 -0.13 0.24 -0.22 14 6 0.02 0.05 -0.03 0.00 -0.01 0.00 0.13 0.24 -0.22 15 8 0.00 -0.05 0.04 0.00 0.01 0.00 0.00 -0.16 0.15 16 8 -0.02 0.00 0.00 0.00 0.00 0.00 -0.04 -0.03 0.03 17 8 0.02 0.00 0.00 0.00 0.00 0.00 0.04 -0.03 0.03 18 6 0.06 -0.04 0.00 0.01 0.00 0.00 -0.10 -0.08 0.06 19 1 0.47 0.32 -0.15 0.01 -0.02 -0.02 -0.41 -0.21 0.25 20 6 -0.06 -0.04 0.00 -0.01 0.00 0.00 0.10 -0.08 0.06 21 1 -0.47 0.32 -0.15 -0.01 -0.02 -0.02 0.41 -0.21 0.25 40 41 42 A A A Frequencies -- 1389.7055 1397.5108 1453.8599 Red. masses -- 1.6942 1.5158 1.5169 Frc consts -- 1.9278 1.7442 1.8891 IR Inten -- 0.0076 8.9933 1.5249 Raman Activ -- 6.0304 85.7492 1.1766 Depolar (P) -- 0.7500 0.1148 0.7500 Depolar (U) -- 0.8571 0.2060 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.10 -0.07 -0.10 -0.07 0.04 0.00 0.00 0.01 2 1 0.39 0.32 -0.15 -0.36 -0.19 0.13 -0.01 -0.01 0.00 3 6 -0.01 -0.10 0.07 0.10 -0.07 0.04 0.00 0.00 -0.01 4 1 0.39 -0.32 0.15 0.36 -0.19 0.13 -0.01 0.01 0.00 5 6 -0.02 -0.10 0.07 0.02 0.03 -0.05 0.00 0.00 0.00 6 1 -0.29 -0.32 0.06 0.31 0.39 0.06 0.02 0.03 0.01 7 6 -0.02 0.10 -0.07 -0.02 0.03 -0.05 0.00 0.00 0.00 8 1 -0.29 0.32 -0.06 -0.31 0.39 0.06 0.02 -0.03 -0.01 9 6 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 10 7 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 12 7 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.01 0.00 -0.01 0.01 -0.03 0.01 -0.02 0.00 14 6 0.00 -0.01 0.00 0.01 0.01 -0.03 0.01 0.02 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.01 -0.01 0.01 -0.02 0.01 -0.01 17 8 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.02 -0.01 0.01 18 6 0.01 0.00 -0.01 0.03 0.03 0.01 0.07 0.09 -0.10 19 1 -0.03 0.00 0.02 -0.10 -0.18 0.02 -0.59 -0.25 0.25 20 6 0.01 0.00 0.01 -0.03 0.03 0.01 0.07 -0.09 0.10 21 1 -0.03 0.00 -0.02 0.10 -0.18 0.02 -0.59 0.25 -0.25 43 44 45 A A A Frequencies -- 1476.2774 1488.5356 1546.4104 Red. masses -- 1.3164 1.5613 2.7778 Frc consts -- 1.6903 2.0383 3.9139 IR Inten -- 0.2328 3.5096 0.5730 Raman Activ -- 0.0109 9.8938 39.1273 Depolar (P) -- 0.7497 0.1722 0.4443 Depolar (U) -- 0.8569 0.2938 0.6153 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.04 0.09 -0.02 0.01 -0.03 0.02 -0.02 2 1 0.39 0.15 -0.07 -0.36 -0.25 0.14 0.25 0.19 -0.05 3 6 -0.01 0.04 -0.04 -0.09 -0.02 0.01 0.03 0.02 -0.02 4 1 0.39 -0.15 0.07 0.36 -0.25 0.14 -0.25 0.19 -0.05 5 6 -0.08 -0.04 0.02 0.07 0.08 -0.05 0.04 -0.04 -0.01 6 1 0.50 0.22 -0.07 -0.50 -0.12 0.07 -0.29 -0.05 0.15 7 6 -0.08 0.04 -0.02 -0.07 0.08 -0.05 -0.04 -0.04 -0.01 8 1 0.50 -0.22 0.07 0.50 -0.12 0.07 0.29 -0.05 0.15 9 6 0.01 -0.02 0.02 0.01 -0.03 0.03 0.00 0.00 0.01 10 7 0.01 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 11 6 0.01 0.02 -0.02 -0.01 -0.03 0.03 0.00 0.00 0.01 12 7 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.03 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.03 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 0.02 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.05 0.00 19 1 0.01 0.00 0.00 0.00 0.00 0.01 -0.20 -0.36 0.22 20 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.26 0.05 0.00 21 1 0.01 0.00 0.00 0.00 0.00 0.01 0.20 -0.36 0.22 46 47 48 A A A Frequencies -- 1709.9879 1711.3231 1997.8170 Red. masses -- 3.1238 2.5665 12.9011 Frc consts -- 5.3817 4.4284 30.3381 IR Inten -- 1.5118 23.6063 536.8894 Raman Activ -- 198.0884 4.9480 28.4147 Depolar (P) -- 0.3752 0.7499 0.7500 Depolar (U) -- 0.5457 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.07 -0.02 -0.13 -0.14 0.07 0.00 0.00 0.00 2 1 -0.32 -0.26 0.07 0.54 0.20 -0.05 -0.01 0.00 0.01 3 6 -0.23 0.07 -0.02 -0.13 0.14 -0.07 0.00 0.00 0.00 4 1 0.32 -0.26 0.06 0.54 -0.20 0.05 -0.01 0.00 -0.01 5 6 -0.14 -0.05 0.03 0.13 0.10 -0.04 0.00 -0.01 0.00 6 1 0.43 0.11 -0.12 -0.29 -0.07 0.02 0.02 0.03 0.01 7 6 0.14 -0.05 0.03 0.13 -0.10 0.04 0.00 0.01 0.00 8 1 -0.43 0.11 -0.12 -0.29 0.08 -0.02 0.02 -0.03 -0.01 9 6 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 10 7 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 12 7 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.01 0.00 0.00 0.00 0.00 0.52 0.23 -0.14 14 6 0.00 0.01 0.00 0.00 0.00 0.00 0.52 -0.23 0.14 15 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 16 8 0.01 -0.01 0.00 0.00 0.00 0.00 -0.35 0.14 -0.08 17 8 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.35 -0.14 0.08 18 6 0.11 0.00 -0.01 0.00 0.01 0.00 -0.05 -0.01 0.01 19 1 -0.05 -0.03 0.12 0.00 -0.02 -0.01 0.07 0.06 -0.04 20 6 -0.11 0.00 -0.01 0.00 -0.01 0.00 -0.05 0.01 -0.01 21 1 0.05 -0.03 0.12 0.00 0.02 0.01 0.08 -0.06 0.04 49 50 51 A A A Frequencies -- 2081.0246 2592.0703 2592.8380 Red. masses -- 12.4627 12.6187 12.6357 Frc consts -- 31.7993 49.9528 50.0494 IR Inten -- 190.0022 0.7227 9.6045 Raman Activ -- 53.3904 586.7613 6.8071 Depolar (P) -- 0.1332 0.3086 0.7112 Depolar (U) -- 0.2352 0.4716 0.8312 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 -0.01 0.01 5 6 0.00 0.00 0.00 -0.08 -0.01 -0.01 -0.07 -0.01 -0.01 6 1 0.01 0.00 -0.01 -0.05 0.01 -0.01 -0.04 0.01 -0.01 7 6 0.00 0.00 0.00 0.07 -0.01 -0.01 -0.08 0.01 0.01 8 1 -0.01 0.00 -0.01 0.05 0.01 -0.01 -0.05 -0.01 0.01 9 6 0.00 0.00 0.00 -0.54 0.00 0.07 0.58 0.00 -0.07 10 7 0.00 0.00 0.00 0.40 0.00 -0.05 -0.42 0.00 0.05 11 6 0.00 0.00 0.00 0.58 0.00 0.07 0.55 0.00 0.07 12 7 0.00 0.00 0.00 -0.42 0.00 -0.05 -0.40 0.00 -0.05 13 6 0.55 0.20 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.54 0.20 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.32 -0.12 0.07 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.32 -0.12 0.07 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.04 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.13 0.08 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 20 6 0.04 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.13 0.08 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3362.4163 3376.7534 3378.4065 Red. masses -- 1.0907 1.0932 1.0877 Frc consts -- 7.2655 7.3443 7.3145 IR Inten -- 0.2109 0.5366 4.3720 Raman Activ -- 45.1238 126.3086 1.7133 Depolar (P) -- 0.7500 0.1649 0.7310 Depolar (U) -- 0.8571 0.2831 0.8446 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 -0.03 0.02 -0.03 0.02 0.01 -0.01 0.01 2 1 0.32 -0.48 0.33 -0.24 0.36 -0.25 -0.11 0.17 -0.12 3 6 -0.03 -0.04 0.03 -0.02 -0.03 0.02 0.01 0.01 -0.01 4 1 0.32 0.48 -0.33 0.25 0.36 -0.25 -0.10 -0.15 0.11 5 6 0.01 -0.01 0.02 -0.01 0.03 -0.03 0.02 -0.03 0.04 6 1 -0.08 0.12 -0.16 0.18 -0.28 0.38 -0.24 0.37 -0.50 7 6 0.01 0.01 -0.02 0.01 0.02 -0.03 0.02 0.03 -0.04 8 1 -0.08 -0.12 0.16 -0.18 -0.27 0.36 -0.24 -0.38 0.50 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3385.2644 3457.6186 3473.5156 Red. masses -- 1.0880 1.0914 1.0993 Frc consts -- 7.3465 7.6877 7.8146 IR Inten -- 0.3225 3.0900 6.2335 Raman Activ -- 33.4520 36.8751 65.0957 Depolar (P) -- 0.5334 0.7499 0.1465 Depolar (U) -- 0.6957 0.8571 0.2555 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.23 -0.35 0.24 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.02 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.23 -0.35 0.24 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.02 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.18 -0.28 0.38 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.02 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.18 -0.28 0.38 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.04 -0.02 0.04 -0.04 0.02 -0.05 19 1 0.00 0.00 0.00 -0.41 0.25 -0.51 0.42 -0.25 0.52 20 6 0.00 0.00 0.00 0.04 0.02 -0.05 0.04 0.02 -0.04 21 1 0.00 0.00 0.00 -0.41 -0.25 0.52 -0.41 -0.24 0.51 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 7 and mass 14.00307 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Molecular mass: 202.03784 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1910.237063373.422004985.05691 X 1.00000 0.00000 0.00000 Y 0.00000 0.99999 -0.00440 Z 0.00000 0.00440 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.04534 0.02568 0.01737 Rotational constants (GHZ): 0.94477 0.53499 0.36203 1 imaginary frequencies ignored. Zero-point vibrational energy 405277.0 (Joules/Mol) 96.86352 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 49.50 137.16 162.30 175.13 229.36 (Kelvin) 248.11 250.77 360.13 385.32 438.45 448.43 626.19 692.47 781.18 875.71 892.43 900.32 912.56 971.40 981.23 1054.64 1131.56 1167.49 1223.28 1265.10 1312.47 1448.34 1456.69 1524.85 1552.17 1613.14 1625.70 1630.35 1666.24 1689.87 1698.73 1791.57 1873.32 1999.47 2010.70 2091.78 2124.03 2141.67 2224.94 2460.29 2462.21 2874.41 2994.13 3729.41 3730.51 4837.76 4858.39 4860.77 4870.63 4974.74 4997.61 Zero-point correction= 0.154362 (Hartree/Particle) Thermal correction to Energy= 0.166107 Thermal correction to Enthalpy= 0.167052 Thermal correction to Gibbs Free Energy= 0.115336 Sum of electronic and zero-point Energies= -711.386876 Sum of electronic and thermal Energies= -711.375131 Sum of electronic and thermal Enthalpies= -711.374186 Sum of electronic and thermal Free Energies= -711.425902 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 104.234 43.137 108.845 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.814 Rotational 0.889 2.981 31.841 Vibrational 102.456 37.175 35.189 Vibration 1 0.594 1.983 5.558 Vibration 2 0.603 1.953 3.548 Vibration 3 0.607 1.939 3.220 Vibration 4 0.609 1.931 3.073 Vibration 5 0.621 1.892 2.557 Vibration 6 0.626 1.876 2.409 Vibration 7 0.627 1.874 2.389 Vibration 8 0.663 1.762 1.728 Vibration 9 0.673 1.732 1.610 Vibration 10 0.696 1.665 1.391 Vibration 11 0.700 1.651 1.353 Vibration 12 0.796 1.393 0.842 Vibration 13 0.838 1.292 0.707 Vibration 14 0.898 1.155 0.559 Vibration 15 0.968 1.013 0.435 Vibration 16 0.980 0.989 0.416 Q Log10(Q) Ln(Q) Total Bot 0.889796D-53 -53.050710 -122.153773 Total V=0 0.892603D+18 17.950659 41.332919 Vib (Bot) 0.388531D-67 -67.410574 -155.218584 Vib (Bot) 1 0.601673D+01 0.779360 1.794543 Vib (Bot) 2 0.215476D+01 0.333398 0.767677 Vib (Bot) 3 0.181457D+01 0.258774 0.595848 Vib (Bot) 4 0.167819D+01 0.224841 0.517717 Vib (Bot) 5 0.126839D+01 0.103254 0.237750 Vib (Bot) 6 0.116771D+01 0.067336 0.155047 Vib (Bot) 7 0.115461D+01 0.062436 0.143763 Vib (Bot) 8 0.779618D+00 -0.108118 -0.248951 Vib (Bot) 9 0.722429D+00 -0.141205 -0.325136 Vib (Bot) 10 0.622385D+00 -0.205941 -0.474197 Vib (Bot) 11 0.606102D+00 -0.217454 -0.500707 Vib (Bot) 12 0.398704D+00 -0.399350 -0.919536 Vib (Bot) 13 0.347108D+00 -0.459536 -1.058120 Vib (Bot) 14 0.290989D+00 -0.536123 -1.234468 Vib (Bot) 15 0.243144D+00 -0.614137 -1.414102 Vib (Bot) 16 0.235703D+00 -0.627634 -1.445181 Vib (V=0) 0.389757D+04 3.590794 8.268108 Vib (V=0) 1 0.653747D+01 0.815409 1.877550 Vib (V=0) 2 0.271201D+01 0.433291 0.997688 Vib (V=0) 3 0.238220D+01 0.376978 0.868023 Vib (V=0) 4 0.225109D+01 0.352393 0.811416 Vib (V=0) 5 0.186339D+01 0.270303 0.622395 Vib (V=0) 6 0.177026D+01 0.248036 0.571125 Vib (V=0) 7 0.175822D+01 0.245074 0.564304 Vib (V=0) 8 0.142618D+01 0.154173 0.354998 Vib (V=0) 9 0.137858D+01 0.139432 0.321054 Vib (V=0) 10 0.129835D+01 0.113392 0.261094 Vib (V=0) 11 0.128572D+01 0.109147 0.251321 Vib (V=0) 12 0.113950D+01 0.056716 0.130593 Vib (V=0) 13 0.110867D+01 0.044804 0.103164 Vib (V=0) 14 0.107851D+01 0.032825 0.075581 Vib (V=0) 15 0.105598D+01 0.023658 0.054474 Vib (V=0) 16 0.105277D+01 0.022334 0.051426 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.112877D+09 8.052604 18.541807 Rotational 0.202890D+07 6.307260 14.523004 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027299 0.000012364 -0.000008634 2 1 0.000000346 -0.000002453 -0.000001875 3 6 -0.000018921 0.000015632 0.000001580 4 1 0.000001887 0.000000915 -0.000000542 5 6 0.000012623 0.000005560 0.000001883 6 1 0.000000287 -0.000004104 0.000003594 7 6 0.000010661 -0.000012625 0.000012164 8 1 0.000004683 0.000004692 -0.000001629 9 6 -0.000022114 -0.000002895 -0.000002703 10 7 -0.000002674 0.000001645 0.000001399 11 6 -0.000020390 0.000000634 0.000009801 12 7 0.000003692 0.000000755 -0.000005117 13 6 -0.000045873 -0.000031371 0.000012273 14 6 -0.000004701 0.000021118 -0.000007321 15 8 -0.000000874 -0.000008042 0.000015802 16 8 0.000011991 -0.000004710 0.000002583 17 8 0.000028898 0.000009690 -0.000005124 18 6 0.000007330 0.000002383 -0.000016607 19 1 -0.000007044 -0.000003490 -0.000001119 20 6 0.000004623 0.000006347 0.000005748 21 1 0.000008270 -0.000012043 -0.000016157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045873 RMS 0.000012295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000030594 RMS 0.000006068 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04986 0.00149 0.00638 0.00962 0.01374 Eigenvalues --- 0.01410 0.01564 0.01632 0.01835 0.02116 Eigenvalues --- 0.02122 0.02355 0.02489 0.03212 0.03625 Eigenvalues --- 0.04073 0.04609 0.04910 0.05144 0.07835 Eigenvalues --- 0.07967 0.08450 0.09358 0.11284 0.11393 Eigenvalues --- 0.12875 0.13587 0.14090 0.14305 0.14395 Eigenvalues --- 0.14819 0.15113 0.15336 0.17473 0.20476 Eigenvalues --- 0.21932 0.25063 0.26500 0.29995 0.31255 Eigenvalues --- 0.31815 0.35720 0.35773 0.36217 0.36499 Eigenvalues --- 0.38699 0.40090 0.40149 0.40769 0.41238 Eigenvalues --- 0.48232 0.50498 0.54586 1.04288 1.05700 Eigenvalues --- 1.51100 1.51136 Eigenvectors required to have negative eigenvalues: R13 R8 R14 R9 D13 1 0.44556 0.44554 0.21308 0.21307 -0.18872 D9 A12 A20 D17 D5 1 0.18871 -0.17994 -0.17992 -0.17775 0.17774 Angle between quadratic step and forces= 63.73 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009792 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02599 0.00000 0.00000 0.00000 0.00000 2.02599 R2 2.61397 0.00002 0.00000 0.00004 0.00004 2.61401 R3 2.60642 -0.00002 0.00000 -0.00002 -0.00002 2.60640 R4 2.02599 0.00000 0.00000 0.00000 0.00000 2.02599 R5 2.60644 -0.00001 0.00000 -0.00003 -0.00003 2.60640 R6 2.02528 0.00000 0.00000 -0.00001 -0.00001 2.02528 R7 2.69773 -0.00002 0.00000 -0.00003 -0.00003 2.69770 R8 4.16090 -0.00001 0.00000 -0.00029 -0.00029 4.16061 R9 4.65693 -0.00001 0.00000 -0.00031 -0.00031 4.65662 R10 4.55972 0.00000 0.00000 -0.00008 -0.00008 4.55964 R11 2.02527 0.00000 0.00000 0.00001 0.00001 2.02528 R12 2.69765 0.00002 0.00000 0.00005 0.00005 2.69770 R13 4.16048 0.00000 0.00000 0.00013 0.00013 4.16061 R14 4.65689 -0.00001 0.00000 -0.00027 -0.00027 4.65662 R15 4.55968 0.00000 0.00000 -0.00004 -0.00004 4.55964 R16 2.15335 0.00000 0.00000 0.00000 0.00000 2.15335 R17 2.15335 0.00000 0.00000 0.00000 0.00000 2.15335 R18 2.63205 -0.00001 0.00000 -0.00004 -0.00004 2.63200 R19 2.24297 0.00003 0.00000 0.00004 0.00004 2.24300 R20 2.82458 -0.00003 0.00000 -0.00008 -0.00008 2.82450 R21 2.63202 -0.00001 0.00000 -0.00002 -0.00002 2.63200 R22 2.24302 -0.00001 0.00000 -0.00001 -0.00001 2.24300 R23 2.82451 0.00000 0.00000 -0.00001 -0.00001 2.82450 R24 2.01278 0.00000 0.00000 -0.00001 -0.00001 2.01277 R25 2.60751 -0.00001 0.00000 -0.00002 -0.00002 2.60749 R26 2.01281 -0.00001 0.00000 -0.00005 -0.00005 2.01277 A1 2.07367 0.00000 0.00000 -0.00002 -0.00002 2.07365 A2 2.07277 0.00000 0.00000 0.00000 0.00000 2.07277 A3 2.12074 0.00000 0.00000 0.00001 0.00001 2.12075 A4 2.07367 0.00000 0.00000 -0.00002 -0.00002 2.07365 A5 2.12073 0.00000 0.00000 0.00002 0.00002 2.12075 A6 2.07276 0.00000 0.00000 0.00001 0.00001 2.07277 A7 2.10514 0.00000 0.00000 -0.00003 -0.00003 2.10512 A8 2.08844 0.00000 0.00000 0.00000 0.00000 2.08844 A9 1.74919 -0.00001 0.00000 -0.00003 -0.00003 1.74916 A10 1.64029 -0.00001 0.00000 -0.00009 -0.00009 1.64020 A11 2.00095 0.00000 0.00000 0.00001 0.00001 2.00096 A12 1.95657 0.00001 0.00000 0.00015 0.00015 1.95672 A13 1.81874 0.00000 0.00000 -0.00001 -0.00001 1.81872 A14 1.50451 0.00000 0.00000 0.00000 0.00000 1.50451 A15 2.10511 0.00000 0.00000 0.00001 0.00001 2.10512 A16 2.08839 0.00000 0.00000 0.00005 0.00005 2.08844 A17 1.74925 -0.00001 0.00000 -0.00009 -0.00009 1.74916 A18 1.64030 0.00000 0.00000 -0.00010 -0.00010 1.64020 A19 2.00096 0.00000 0.00000 0.00000 0.00000 2.00096 A20 1.95678 0.00000 0.00000 -0.00006 -0.00006 1.95672 A21 1.81867 0.00000 0.00000 0.00005 0.00005 1.81872 A22 1.50446 0.00000 0.00000 0.00005 0.00005 1.50451 A23 2.14465 0.00000 0.00000 0.00000 0.00000 2.14465 A24 1.85751 0.00000 0.00000 0.00002 0.00002 1.85753 A25 2.28066 0.00000 0.00000 -0.00002 -0.00002 2.28064 A26 2.14464 0.00000 0.00000 0.00001 0.00001 2.14465 A27 1.85756 -0.00001 0.00000 -0.00003 -0.00003 1.85753 A28 2.28062 0.00000 0.00000 0.00002 0.00002 2.28064 A29 1.93199 0.00000 0.00000 0.00001 0.00001 1.93200 A30 1.66144 -0.00001 0.00000 -0.00001 -0.00001 1.66142 A31 1.90511 0.00001 0.00000 0.00008 0.00008 1.90519 A32 1.31775 0.00000 0.00000 0.00001 0.00001 1.31776 A33 2.02445 0.00000 0.00000 0.00001 0.00001 2.02445 A34 1.71795 0.00000 0.00000 0.00004 0.00004 1.71798 A35 2.09225 0.00000 0.00000 0.00005 0.00005 2.09229 A36 1.88071 0.00000 0.00000 -0.00001 -0.00001 1.88070 A37 2.19985 -0.00001 0.00000 -0.00006 -0.00006 2.19979 A38 1.66130 0.00000 0.00000 0.00012 0.00012 1.66142 A39 1.90523 0.00000 0.00000 -0.00004 -0.00004 1.90519 A40 1.31764 0.00000 0.00000 0.00011 0.00011 1.31776 A41 1.71801 0.00000 0.00000 -0.00002 -0.00002 1.71798 A42 2.02464 0.00000 0.00000 -0.00019 -0.00019 2.02445 A43 1.88069 0.00000 0.00000 0.00001 0.00001 1.88070 A44 2.09224 0.00000 0.00000 0.00005 0.00005 2.09229 A45 2.19977 0.00000 0.00000 0.00002 0.00002 2.19979 A46 3.15251 0.00000 0.00000 -0.00003 -0.00003 3.15247 A47 3.15250 0.00000 0.00000 -0.00003 -0.00003 3.15247 A48 3.15676 0.00000 0.00000 0.00001 0.00001 3.15678 A49 3.12633 0.00001 0.00000 0.00008 0.00008 3.12641 D1 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D2 2.94779 0.00000 0.00000 0.00008 0.00008 2.94788 D3 -2.94789 0.00000 0.00000 0.00002 0.00002 -2.94788 D4 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D5 2.74662 0.00000 0.00000 -0.00009 -0.00009 2.74653 D6 0.06831 0.00000 0.00000 -0.00003 -0.00003 0.06828 D7 -1.90273 0.00000 0.00000 0.00001 0.00001 -1.90272 D8 -1.46572 0.00000 0.00000 0.00002 0.00002 -1.46569 D9 -0.58860 0.00000 0.00000 -0.00008 -0.00008 -0.58868 D10 3.01628 0.00000 0.00000 -0.00003 -0.00003 3.01625 D11 1.04524 0.00000 0.00000 0.00001 0.00001 1.04525 D12 1.48225 0.00000 0.00000 0.00002 0.00002 1.48228 D13 0.58885 -0.00001 0.00000 -0.00017 -0.00017 0.58868 D14 -3.01621 0.00000 0.00000 -0.00004 -0.00004 -3.01625 D15 -1.04524 0.00000 0.00000 -0.00002 -0.00002 -1.04525 D16 -1.48225 0.00000 0.00000 -0.00003 -0.00003 -1.48228 D17 -2.74642 0.00000 0.00000 -0.00012 -0.00012 -2.74653 D18 -0.06829 0.00000 0.00000 0.00002 0.00002 -0.06828 D19 1.90268 0.00000 0.00000 0.00004 0.00004 1.90272 D20 1.46566 0.00000 0.00000 0.00003 0.00003 1.46569 D21 -2.83029 0.00000 0.00000 -0.00008 -0.00008 -2.83037 D22 -0.89578 0.00000 0.00000 -0.00007 -0.00007 -0.89585 D23 1.28248 0.00000 0.00000 -0.00006 -0.00006 1.28242 D24 -3.06619 0.00000 0.00000 -0.00005 -0.00005 -3.06624 D25 2.83038 0.00000 0.00000 -0.00001 -0.00001 2.83037 D26 0.89591 0.00000 0.00000 -0.00006 -0.00006 0.89585 D27 -1.28245 0.00000 0.00000 0.00003 0.00003 -1.28242 D28 3.06627 0.00000 0.00000 -0.00002 -0.00002 3.06624 D29 -2.99902 0.00000 0.00000 0.00003 0.00003 -2.99898 D30 0.16892 0.00000 0.00000 -0.00001 -0.00001 0.16891 D31 1.85469 0.00001 0.00000 0.00011 0.00011 1.85480 D32 1.54652 0.00000 0.00000 0.00007 0.00007 1.54659 D33 -2.78311 0.00000 0.00000 0.00008 0.00008 -2.78302 D34 -0.10056 0.00000 0.00000 0.00003 0.00003 -0.10053 D35 -1.25773 0.00000 0.00000 0.00006 0.00006 -1.25767 D36 -1.56591 0.00000 0.00000 0.00003 0.00003 -1.56588 D37 0.38765 0.00000 0.00000 0.00004 0.00004 0.38769 D38 3.07020 0.00000 0.00000 -0.00002 -0.00002 3.07018 D39 2.99896 0.00000 0.00000 0.00002 0.00002 2.99898 D40 -0.16890 0.00000 0.00000 -0.00001 -0.00001 -0.16891 D41 -1.85482 0.00000 0.00000 0.00002 0.00002 -1.85480 D42 -1.54661 0.00000 0.00000 0.00002 0.00002 -1.54659 D43 0.10051 0.00000 0.00000 0.00003 0.00003 0.10054 D44 2.78285 0.00000 0.00000 0.00018 0.00018 2.78302 D45 1.25768 0.00000 0.00000 -0.00001 -0.00001 1.25767 D46 1.56590 0.00000 0.00000 -0.00001 -0.00001 1.56589 D47 -3.07017 0.00000 0.00000 0.00000 0.00000 -3.07018 D48 -0.38783 0.00000 0.00000 0.00015 0.00015 -0.38769 D49 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D50 -0.43359 0.00000 0.00000 0.00007 0.00007 -0.43352 D51 -1.78423 0.00000 0.00000 -0.00005 -0.00005 -1.78428 D52 1.85271 0.00000 0.00000 -0.00022 -0.00022 1.85248 D53 0.43344 0.00000 0.00000 0.00007 0.00007 0.43352 D54 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D55 -1.35071 0.00000 0.00000 -0.00005 -0.00005 -1.35076 D56 2.28623 0.00000 0.00000 -0.00022 -0.00022 2.28600 D57 1.78418 0.00000 0.00000 0.00009 0.00009 1.78428 D58 1.35068 0.00000 0.00000 0.00008 0.00008 1.35076 D59 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D60 -2.64622 0.00000 0.00000 -0.00021 -0.00021 -2.64642 D61 -1.85256 0.00000 0.00000 0.00007 0.00007 -1.85249 D62 -2.28606 0.00000 0.00000 0.00006 0.00006 -2.28600 D63 2.64648 0.00000 0.00000 -0.00006 -0.00006 2.64642 D64 0.00023 0.00000 0.00000 -0.00023 -0.00023 0.00000 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000415 0.001800 YES RMS Displacement 0.000098 0.001200 YES Predicted change in Energy=-1.493646D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0721 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3833 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3793 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0721 -DE/DX = 0.0 ! ! R5 R(3,7) 1.3793 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0717 -DE/DX = 0.0 ! ! R7 R(5,11) 1.4276 -DE/DX = 0.0 ! ! R8 R(5,18) 2.2019 -DE/DX = 0.0 ! ! R9 R(5,19) 2.4643 -DE/DX = 0.0 ! ! R10 R(6,18) 2.4129 -DE/DX = 0.0 ! ! R11 R(7,8) 1.0717 -DE/DX = 0.0 ! ! R12 R(7,9) 1.4275 -DE/DX = 0.0 ! ! R13 R(7,20) 2.2016 -DE/DX = 0.0 ! ! R14 R(7,21) 2.4643 -DE/DX = 0.0 ! ! R15 R(8,20) 2.4129 -DE/DX = 0.0 ! ! R16 R(9,10) 1.1395 -DE/DX = 0.0 ! ! R17 R(11,12) 1.1395 -DE/DX = 0.0 ! ! R18 R(13,15) 1.3928 -DE/DX = 0.0 ! ! R19 R(13,17) 1.1869 -DE/DX = 0.0 ! ! R20 R(13,18) 1.4947 -DE/DX = 0.0 ! ! R21 R(14,15) 1.3928 -DE/DX = 0.0 ! ! R22 R(14,16) 1.187 -DE/DX = 0.0 ! ! R23 R(14,20) 1.4947 -DE/DX = 0.0 ! ! R24 R(18,19) 1.0651 -DE/DX = 0.0 ! ! R25 R(18,20) 1.3798 -DE/DX = 0.0 ! ! R26 R(20,21) 1.0651 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.8124 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.7608 -DE/DX = 0.0 ! ! A3 A(3,1,5) 121.5094 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.8127 -DE/DX = 0.0 ! ! A5 A(1,3,7) 121.509 -DE/DX = 0.0 ! ! A6 A(4,3,7) 118.7604 -DE/DX = 0.0 ! ! A7 A(1,5,6) 120.6158 -DE/DX = 0.0 ! ! A8 A(1,5,11) 119.6591 -DE/DX = 0.0 ! ! A9 A(1,5,18) 100.2213 -DE/DX = 0.0 ! ! A10 A(1,5,19) 93.9819 -DE/DX = 0.0 ! ! A11 A(6,5,11) 114.6459 -DE/DX = 0.0 ! ! A12 A(6,5,19) 112.1031 -DE/DX = 0.0 ! ! A13 A(11,5,18) 104.2059 -DE/DX = 0.0 ! ! A14 A(11,5,19) 86.2023 -DE/DX = 0.0 ! ! A15 A(3,7,8) 120.614 -DE/DX = 0.0 ! ! A16 A(3,7,9) 119.6561 -DE/DX = 0.0 ! ! A17 A(3,7,20) 100.2245 -DE/DX = 0.0 ! ! A18 A(3,7,21) 93.9822 -DE/DX = 0.0 ! ! A19 A(8,7,9) 114.6464 -DE/DX = 0.0 ! ! A20 A(8,7,21) 112.1153 -DE/DX = 0.0 ! ! A21 A(9,7,20) 104.2022 -DE/DX = 0.0 ! ! A22 A(9,7,21) 86.199 -DE/DX = 0.0 ! ! A23 A(15,13,17) 122.8793 -DE/DX = 0.0 ! ! A24 A(15,13,18) 106.4275 -DE/DX = 0.0 ! ! A25 A(17,13,18) 130.6721 -DE/DX = 0.0 ! ! A26 A(15,14,16) 122.8789 -DE/DX = 0.0 ! ! A27 A(15,14,20) 106.4302 -DE/DX = 0.0 ! ! A28 A(16,14,20) 130.6699 -DE/DX = 0.0 ! ! A29 A(13,15,14) 110.6947 -DE/DX = 0.0 ! ! A30 A(5,18,13) 95.1934 -DE/DX = 0.0 ! ! A31 A(5,18,20) 109.1546 -DE/DX = 0.0 ! ! A32 A(6,18,13) 75.5015 -DE/DX = 0.0 ! ! A33 A(6,18,19) 115.9922 -DE/DX = 0.0 ! ! A34 A(6,18,20) 98.431 -DE/DX = 0.0 ! ! A35 A(13,18,19) 119.8769 -DE/DX = 0.0 ! ! A36 A(13,18,20) 107.7567 -DE/DX = 0.0 ! ! A37 A(19,18,20) 126.0421 -DE/DX = 0.0 ! ! A38 A(7,20,14) 95.1856 -DE/DX = 0.0 ! ! A39 A(7,20,18) 109.1618 -DE/DX = 0.0 ! ! A40 A(8,20,14) 75.4953 -DE/DX = 0.0 ! ! A41 A(8,20,18) 98.4346 -DE/DX = 0.0 ! ! A42 A(8,20,21) 116.0033 -DE/DX = 0.0 ! ! A43 A(14,20,18) 107.7558 -DE/DX = 0.0 ! ! A44 A(14,20,21) 119.8768 -DE/DX = 0.0 ! ! A45 A(18,20,21) 126.0376 -DE/DX = 0.0 ! ! A46 L(7,9,10,16,-1) 180.6252 -DE/DX = 0.0 ! ! A47 L(5,11,12,17,-1) 180.6249 -DE/DX = 0.0 ! ! A48 L(7,9,10,16,-2) 180.8692 -DE/DX = 0.0 ! ! A49 L(5,11,12,17,-2) 179.1255 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0012 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) 168.8962 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) -168.9018 -DE/DX = 0.0 ! ! D4 D(5,1,3,7) -0.0044 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 157.3697 -DE/DX = 0.0 ! ! D6 D(2,1,5,11) 3.9138 -DE/DX = 0.0 ! ! D7 D(2,1,5,18) -109.0183 -DE/DX = 0.0 ! ! D8 D(2,1,5,19) -83.9793 -DE/DX = 0.0 ! ! D9 D(3,1,5,6) -33.7241 -DE/DX = 0.0 ! ! D10 D(3,1,5,11) 172.8199 -DE/DX = 0.0 ! ! D11 D(3,1,5,18) 59.8879 -DE/DX = 0.0 ! ! D12 D(3,1,5,19) 84.9269 -DE/DX = 0.0 ! ! D13 D(1,3,7,8) 33.7388 -DE/DX = 0.0 ! ! D14 D(1,3,7,9) -172.8159 -DE/DX = 0.0 ! ! D15 D(1,3,7,20) -59.8876 -DE/DX = 0.0 ! ! D16 D(1,3,7,21) -84.9267 -DE/DX = 0.0 ! ! D17 D(4,3,7,8) -157.3582 -DE/DX = 0.0 ! ! D18 D(4,3,7,9) -3.9129 -DE/DX = 0.0 ! ! D19 D(4,3,7,20) 109.0155 -DE/DX = 0.0 ! ! D20 D(4,3,7,21) 83.9764 -DE/DX = 0.0 ! ! D21 D(1,5,18,13) -162.1639 -DE/DX = 0.0 ! ! D22 D(1,5,18,20) -51.3244 -DE/DX = 0.0 ! ! D23 D(11,5,18,13) 73.4806 -DE/DX = 0.0 ! ! D24 D(11,5,18,20) -175.6799 -DE/DX = 0.0 ! ! D25 D(3,7,20,14) 162.1691 -DE/DX = 0.0 ! ! D26 D(3,7,20,18) 51.3321 -DE/DX = 0.0 ! ! D27 D(9,7,20,14) -73.4789 -DE/DX = 0.0 ! ! D28 D(9,7,20,18) 175.6841 -DE/DX = 0.0 ! ! D29 D(17,13,15,14) -171.8309 -DE/DX = 0.0 ! ! D30 D(18,13,15,14) 9.6782 -DE/DX = 0.0 ! ! D31 D(15,13,18,5) 106.2661 -DE/DX = 0.0 ! ! D32 D(15,13,18,6) 88.6089 -DE/DX = 0.0 ! ! D33 D(15,13,18,19) -159.4602 -DE/DX = 0.0 ! ! D34 D(15,13,18,20) -5.7618 -DE/DX = 0.0 ! ! D35 D(17,13,18,5) -72.0629 -DE/DX = 0.0 ! ! D36 D(17,13,18,6) -89.7201 -DE/DX = 0.0 ! ! D37 D(17,13,18,19) 22.2109 -DE/DX = 0.0 ! ! D38 D(17,13,18,20) 175.9093 -DE/DX = 0.0 ! ! D39 D(16,14,15,13) 171.8279 -DE/DX = 0.0 ! ! D40 D(20,14,15,13) -9.6773 -DE/DX = 0.0 ! ! D41 D(15,14,20,7) -106.2736 -DE/DX = 0.0 ! ! D42 D(15,14,20,8) -88.614 -DE/DX = 0.0 ! ! D43 D(15,14,20,18) 5.7588 -DE/DX = 0.0 ! ! D44 D(15,14,20,21) 159.4454 -DE/DX = 0.0 ! ! D45 D(16,14,20,7) 72.0597 -DE/DX = 0.0 ! ! D46 D(16,14,20,8) 89.7193 -DE/DX = 0.0 ! ! D47 D(16,14,20,18) -175.9079 -DE/DX = 0.0 ! ! D48 D(16,14,20,21) -22.2213 -DE/DX = 0.0 ! ! D49 D(5,18,20,7) -0.0045 -DE/DX = 0.0 ! ! D50 D(5,18,20,8) -24.8426 -DE/DX = 0.0 ! ! D51 D(5,18,20,14) -102.2288 -DE/DX = 0.0 ! ! D52 D(5,18,20,21) 106.1522 -DE/DX = 0.0 ! ! D53 D(6,18,20,7) 24.8345 -DE/DX = 0.0 ! ! D54 D(6,18,20,8) -0.0036 -DE/DX = 0.0 ! ! D55 D(6,18,20,14) -77.3898 -DE/DX = 0.0 ! ! D56 D(6,18,20,21) 130.9912 -DE/DX = 0.0 ! ! D57 D(13,18,20,7) 102.2262 -DE/DX = 0.0 ! ! D58 D(13,18,20,8) 77.388 -DE/DX = 0.0 ! ! D59 D(13,18,20,14) 0.0019 -DE/DX = 0.0 ! ! D60 D(13,18,20,21) -151.6171 -DE/DX = 0.0 ! ! D61 D(19,18,20,7) -106.1436 -DE/DX = 0.0 ! ! D62 D(19,18,20,8) -130.9818 -DE/DX = 0.0 ! ! D63 D(19,18,20,14) 151.6321 -DE/DX = 0.0 ! ! D64 D(19,18,20,21) 0.0131 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-263|Freq|RHF|3-21G|C10H6N2O3|JL5810|12-Mar-2013|0||#N Ge om=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Cyclohexene CN TS HF 3-21G optimisation frequency||0,1|C,0.7001541758,-1.14211812 18,0.4742698273|H,1.2126161336,-1.6978930193,1.2344725048|C,-0.6830739 669,-1.133972884,0.4725067529|H,-1.2039885257,-1.6836782196,1.23137995 05|C,1.4270915212,-0.2843758828,-0.3246028858|H,1.0612629011,0.0045207 991,-1.2896528715|C,-1.3978150644,-0.2676712176,-0.3281445618|H,-1.026 2312779,0.0167495527,-1.2923161502|C,-2.8160115201,-0.1839163737,-0.18 82868062|N,-3.9463544993,-0.1243981444,-0.0569540341|C,2.845870581,-0. 2173328318,-0.1812365154|N,3.976496369,-0.1711019384,-0.0470127698|C,1 .1767876463,2.4425276846,-0.7482223273|C,-1.1146680043,2.4557473271,-0 .7510645026|O,0.0338048126,2.7705564655,-1.4734333979|O,-2.2035240108, 2.7722657207,-1.1018754243|O,2.2700710753,2.7464042449,-1.0963448454|C ,0.7149054162,1.6554918286,0.4355748818|H,1.3400609011,1.571950784,1.2 938726643|C,-0.6649042376,1.6634847418,0.4338648162|H,-1.2930541062,1. 5873937944,1.2906902245||Version=EM64W-G09RevC.01|State=1-A|HF=-711.54 12379|RMSD=1.961e-009|RMSF=1.229e-005|ZeroPoint=0.1543618|Thermal=0.16 61073|Dipole=-0.0109269,-1.5542378,1.5226783|DipoleDeriv=-0.0779854,-0 .0500067,0.1285444,0.0669073,-0.149561,-0.1115095,0.2582866,-0.1463203 ,-0.0353415,0.0598315,0.0169204,-0.0290161,0.0026996,0.1281402,0.05249 63,-0.0597671,0.0937184,0.0743232,-0.0770719,0.049382,-0.1299574,-0.06 75108,-0.1494535,-0.1101748,-0.2600887,-0.1431137,-0.0363141,0.0593799 ,-0.0163444,0.0295953,-0.0020292,0.1283891,0.0521381,0.060824,0.092972 1,0.0745469,0.2962517,-0.0641449,-0.0107583,-0.0772749,0.1134958,-0.04 02784,-0.0515096,0.0819407,0.1653513,-0.0208728,-0.001565,-0.0314082,0 .0360409,0.1360837,0.0446517,-0.0228227,0.0363964,0.0588581,0.2976725, 0.0619157,0.0106269,0.0752839,0.1116318,-0.0401704,0.0528308,0.0815044 ,0.1655125,-0.0213954,0.0033207,0.0317235,-0.0343134,0.136505,0.044182 ,0.0230378,0.0361571,0.059002,0.0896014,0.0445414,0.0409452,-0.0849986 ,0.0617332,0.0150652,-0.046028,0.0059605,-0.0014119,-0.3258165,-0.0533 971,-0.0426638,0.0006706,-0.2351269,-0.0037357,0.0499579,0.0017959,-0. 2341932,0.0900536,-0.0449366,-0.0405812,0.0846139,0.0611775,0.0157839, 0.0462475,0.0052856,-0.0014037,-0.3251868,0.0545042,0.0424336,0.000384 8,-0.2357418,-0.0042381,-0.0501186,0.0025307,-0.234207,1.7295834,0.346 6403,-0.0816909,0.0614426,0.9889325,-0.3234494,-0.0188834,-0.7816934,0 .9071194,1.7244742,-0.3531246,0.0799535,-0.0690754,0.9935774,-0.324538 8,0.0118325,-0.782435,0.907323,-1.4614265,0.004983,0.0001346,0.0050829 ,-0.5378273,0.1915891,0.0010923,0.3565856,-0.6828619,-1.0156718,0.3232 219,-0.1050584,0.1787723,-0.5927986,0.1195158,-0.223761,0.2983701,-0.5 308658,-1.0223081,-0.3191066,0.1052431,-0.1741616,-0.5870486,0.1178614 ,0.2260212,0.2950661,-0.5300582,-0.0725616,-0.1317128,0.0581566,-0.228 5144,-0.264221,0.1335199,0.1253364,0.1736312,-0.1358128,0.0704478,-0.0 374487,-0.0127255,-0.0044743,0.0803622,0.0183129,0.0117794,0.0580668,0 .0733488,-0.0679249,0.1289321,-0.056431,0.2259025,-0.2680916,0.1348301 ,-0.123174,0.1752932,-0.1362763,0.0709258,0.0374257,0.0129341,0.004551 2,0.079842,0.0181485,-0.0110933,0.0582875,0.0733611|Polar=169.0821396, -0.4262403,93.4131722,0.0485135,-14.6019338,61.3926484|PolarDeriv=-20. 4359353,0.5910691,-13.0725304,0.5486442,-6.7131516,0.4672257,-4.855500 3,0.4246721,-12.7181349,0.3158351,-2.551304,1.4781502,11.3952497,0.251 9636,5.0281764,-3.5301112,1.9495814,-0.5664153,1.8164475,-1.9504047,1. 5257856,1.4869843,-1.3542086,1.2935232,-2.0049178,1.7340419,-4.0450843 ,-0.5491765,2.0227726,-1.041327,0.1542825,-1.2749988,2.2733834,2.16607 44,-3.1077029,3.8242474,20.3549993,0.4592075,12.9017869,0.6656673,6.67 08854,-0.4455094,-5.1037901,-0.5101758,-12.874232,-0.3694249,-2.628302 5,1.4811176,11.4188773,-0.3386992,5.0691202,3.5835299,1.9207309,-0.550 2525,-1.8945748,-1.9740964,-1.532774,1.5135354,1.3631446,-1.3076526,-2 .0264582,-1.7388586,-3.9867013,0.5527564,1.9961445,-1.0230626,0.191204 7,1.3031786,2.2393209,-2.2078963,-3.0751889,3.8096747,38.3024477,-5.73 98771,1.3859281,-2.5664219,-0.1946335,1.1538952,-5.3475967,3.9723793,1 9.6342211,2.5041823,4.7703503,-2.0318219,-13.7552259,2.3646888,-3.6313 42,6.3479892,-1.7718041,0.7782691,-0.2843372,0.3336801,0.770348,-0.722 6818,0.3231711,-0.6387663,2.0298912,-0.621139,-2.4000783,-0.6523208,-1 .3538148,0.3752746,-0.4362301,0.0057385,-1.3802558,0.1223828,-0.296288 8,-4.6390769,-38.4433896,-5.3320241,-1.0108182,-2.6690285,0.2736334,-1 .1926915,-4.9783374,-3.6351283,19.7689279,-2.4252634,4.7879957,-2.0297 77,-13.8728941,-2.2473586,-3.5756332,-6.4103412,-1.6981957,0.7442717,0 .3208142,0.3293318,-0.8042655,-0.7193815,-0.329198,0.6510761,2.0367771 ,0.5691209,-2.4084977,0.6489403,-1.3563317,0.3707226,-0.4354128,-0.015 0768,-1.3839225,-0.1175184,-0.2961019,-4.6384545,45.6880881,3.7608832, 0.8146904,0.5937814,-0.0343845,0.3660163,-1.1183549,3.8662143,0.286367 5,0.585612,-0.2100036,0.2040294,-4.3742578,0.2123141,-0.0409679,3.6306 109,-0.0088745,-1.1318078,-38.0601779,-2.5496912,-0.9854324,0.0146087, -0.0307029,-0.9918896,0.566939,-6.8545026,-0.6952204,-0.2504335,0.2589 144,-0.010242,2.9848555,-0.0353526,-0.0147825,-7.1070567,-0.3107244,0. 7537677,-45.5976986,4.2485736,-0.9070979,0.4829604,0.0354031,-0.358064 ,-0.6702824,-3.8978404,0.3876072,-0.5973942,-0.2132078,0.2054667,-4.47 4689,-0.1499101,-0.0381097,-3.6372229,0.0333637,-1.1516619,37.9949328, -2.9077049,1.04139,0.0930131,0.0272873,0.9900367,0.2803258,6.8716396,- 0.8691305,0.2540768,0.2729854,-0.020655,3.0456369,-0.0067306,-0.012469 ,7.1087963,-0.3945212,0.7924271,-7.4149983,-3.5146171,-4.019601,2.6880 575,1.6339609,0.4030055,-4.4989636,-4.1353514,-2.4895575,1.3055079,2.1 061834,0.0754087,3.0424772,3.6419175,6.2912075,-3.1748649,-2.050246,1. 5858062,7.2618629,-3.4890579,4.0539243,2.6644431,-1.6432213,-0.3929121 ,-4.4808405,4.1922023,-2.6298049,-1.3229958,2.1502268,0.0736418,2.9604 934,-3.6035091,6.3801602,3.160839,-2.0979423,1.6004119,0.0034631,-0.30 9125,0.0132059,-0.5906313,-0.0145845,0.012184,0.9399439,0.0076526,1.47 57625,-0.0105757,-2.3397586,1.2599889,-0.5338739,-0.0156379,-2.285935, 0.0280029,3.9659971,-5.205973,-12.8558916,5.5786145,-6.2269896,-3.1745 505,2.031862,-1.1019694,2.7758495,-5.8237087,5.374635,1.0502782,-2.026 8852,0.5456641,-2.2883905,1.7965309,-2.6761473,-4.6784627,2.6898568,-3 .0287603,13.0395392,5.5799716,6.1671741,-3.192979,-2.0118173,1.1000547 ,2.7661177,5.7934208,5.1699319,-1.0311101,-1.9774031,0.5278083,-2.3216 774,-1.794367,-2.6204088,4.7034348,2.6269486,-3.0030205,-12.8847482,3. 0045125,28.0865342,-0.5939393,4.4183416,-1.2372097,14.2549638,5.311439 5,-5.439289,-1.3042897,-3.4394084,-0.4281084,2.4510313,-1.8816228,-6.1 46596,-1.2582511,-0.0647075,0.4116852,2.4573584,0.6989654,0.260649,2.0 425382,0.3264093,1.8634184,-2.2791795,0.4560409,1.7265677,0.3289326,1. 5711797,0.2019624,1.1686282,0.7390446,1.3862838,2.6143724,1.0239048,4. 6058393,13.1118609,2.45937,-28.2020908,-0.6045861,-4.445311,1.2285314, 13.9725699,-5.5613186,-5.0126525,1.3075715,-3.4191642,-0.4367205,2.521 1254,1.7854529,-6.2659411,1.2615757,-0.0903359,0.4198475,-2.4800627,0. 7224191,-0.2598165,2.0399663,-0.3328855,-1.8623025,-2.2591565,-0.42080 11,1.7443626,-0.3407086,1.578831,0.2224791,1.1587892,-0.737566,1.40485 84,-2.6058829,1.052251,4.5891748|HyperPolar=-1.4490949,-72.7952442,1.3 909216,84.1429241,50.518062,-0.3668956,3.644951,0.0547503,-5.6596687,2 9.6168588|PG=C01 [X(C10H6N2O3)]|NImag=1||0.75751541,-0.00332280,0.4529 3112,0.04803371,-0.29896907,0.54090249,-0.14137087,0.07325311,-0.10679 864,0.14928534,0.06809594,-0.14508642,0.12230363,-0.07781382,0.1390414 4,-0.10956459,0.12318450,-0.21603774,0.11174890,-0.14092418,0.22132711 ,-0.33607352,0.02858817,-0.04536887,-0.01385498,0.00167839,0.00702469, 0.75781799,-0.02604578,-0.11143264,0.04061123,0.02093912,0.00619257,0. 00075076,0.00048185,0.45290081,0.04533261,0.04014124,-0.13728598,-0.02 806299,0.00029103,0.00581199,-0.05100504,-0.29837620,0.54062695,-0.014 17158,-0.02070056,0.02801350,0.00092098,-0.00012748,-0.00026450,-0.143 59549,-0.07358706,0.10841545,0.15169575,-0.00143918,0.00645651,-0.0000 4344,0.00008937,-0.00295518,-0.00299122,-0.06842715,-0.14342056,0.1208 6100,0.07802515,0.13720892,-0.00706683,0.00078098,0.00586559,0.0002342 6,-0.00299473,-0.00103036,0.11119153,0.12169615,-0.21547364,-0.1135770 4,-0.13939763,0.22074373,-0.19712088,-0.10689951,0.08812767,0.01154781 ,0.01246849,-0.01105013,-0.04281253,-0.02484265,0.02331763,-0.00539711 ,0.00140265,-0.00045112,0.68870091,-0.00340030,-0.16419754,0.10408454, -0.01261142,-0.00096908,0.01568192,-0.10518629,0.03848614,-0.03473739, 0.00096992,0.00751759,0.00470632,0.12045885,0.23824124,0.07366149,0.14 023654,-0.22390252,0.01969553,0.02009144,-0.01207264,0.02184658,-0.003 46563,0.01650710,-0.00136069,0.00328962,0.00293562,0.02830589,-0.24686 422,0.64606052,0.01864169,-0.00216242,0.01549451,-0.00164445,-0.003421 74,0.00047689,-0.00496679,0.00248085,-0.00205492,0.00009712,-0.0001165 6,-0.00031322,-0.10156982,0.02014514,-0.09677153,0.11467960,-0.0041331 0,-0.01101367,0.03062627,-0.00330567,0.00262362,0.00584646,0.01192023, -0.00768124,0.00110961,0.00028278,-0.00067681,-0.00056055,0.02432851,- 0.04944655,0.08012785,-0.02800636,0.07594763,-0.01575681,0.00299614,-0 .00935287,0.00153712,0.00215091,0.00120109,0.00453757,-0.00326270,0.00 177623,0.00007461,-0.00024515,-0.00009717,-0.09916336,0.09984530,-0.31 722194,0.10851102,-0.09506187,0.32761409,-0.04114385,0.02579549,-0.023 87179,-0.00542812,-0.00125791,0.00048575,-0.19541507,0.10692131,-0.086 81939,0.01156751,-0.01266709,0.01129361,-0.00223620,0.00238385,-0.0065 3516,-0.00097485,-0.00072673,-0.00008074,0.68604140,0.10621907,0.03694 005,-0.03419975,-0.00082946,0.00754382,0.00469794,0.00350261,-0.165497 01,0.10511552,0.01242388,-0.00096710,0.01558269,-0.00355411,-0.0989190 2,0.00920025,-0.00433024,0.01241233,0.00579812,-0.12514343,0.24110409, -0.02202406,-0.00314018,0.01639070,0.00137824,0.00327113,0.00294075,-0 .07192553,0.14136541,-0.22429391,-0.01939752,0.02029207,-0.01209216,0. 00665156,0.00911951,-0.00557103,0.00331968,-0.00042515,0.00035604,-0.0 3114351,-0.24680540,0.64593609,-0.00513250,-0.00250373,0.00205133,0.00 009446,0.00010811,0.00030707,0.01871159,0.00180174,-0.01506053,-0.0015 5942,0.00346580,-0.00041427,-0.00090490,0.00447384,-0.00332832,-0.0031 3334,0.00004806,0.00026569,-0.10257650,-0.01975244,0.09824651,0.115874 73,-0.01195323,-0.00751090,0.00105597,-0.00029049,-0.00067484,-0.00056 490,0.00370674,-0.01108505,0.03082099,0.00334022,0.00254246,0.00586005 ,0.00088535,0.01235010,-0.00038579,0.00000004,0.00094552,-0.00022135,- 0.02389186,-0.04890309,0.07889236,0.02776010,0.07527391,-0.00459225,-0 .00321393,0.00177037,-0.00007697,-0.00024391,-0.00009651,0.01585850,0. 00281329,-0.00935279,-0.00151860,0.00217631,0.00119533,0.00014645,0.00 580657,0.00034672,-0.00027809,-0.00021819,0.00069954,0.10087564,0.0985 9155,-0.31676640,-0.11015798,-0.09367709,0.32711029,0.00285093,0.00432 098,-0.00265649,-0.00055588,0.00001799,0.00005090,-0.04225003,0.005744 72,-0.00382281,0.00159839,-0.00051991,0.00021418,-0.00147786,0.0007723 6,0.00161533,0.00047149,-0.00036904,-0.00024950,-0.32590746,0.02394122 ,0.03237135,-0.02034707,-0.00044910,0.00226370,1.87512512,0.00045277,0 .00053116,0.00985055,0.00142366,0.00012944,-0.00015301,0.03714329,0.00 302703,-0.00299903,-0.00010144,-0.00346632,-0.00426370,-0.00242999,-0. 00105855,-0.00101303,0.00034966,-0.00059198,-0.00033926,0.00976521,-0. 09035109,0.00699974,-0.00920364,0.00251835,0.00055053,-0.09786770,0.15 002013,-0.00327202,0.00592696,0.00213106,-0.00080216,-0.00006592,0.000 08977,-0.02485468,-0.00080085,0.00721486,-0.00132995,-0.00324404,-0.00 158159,-0.00030668,0.00122971,-0.00174043,-0.00017091,-0.00047569,0.00 045030,0.02788632,0.00972793,-0.10995981,0.03726220,-0.00199694,0.0031 1980,-0.19351123,0.00110911,0.17730336,-0.00132750,-0.00022518,0.00019 010,-0.00030738,-0.00008506,-0.00005876,0.00349408,-0.00386565,0.00487 766,-0.00011302,0.00003288,-0.00066766,0.00056109,-0.00068795,-0.00084 115,0.00005061,0.00020375,-0.00007258,-0.00755512,0.00150531,0.0020163 7,-0.00152154,0.00097951,-0.00165832,-1.48166299,0.07295884,0.16413972 ,1.48757482,-0.00004139,-0.00009141,-0.00144968,-0.00024306,-0.0000878 8,0.00003160,-0.00277877,-0.00014596,0.00076376,0.00002723,0.00049899, 0.00057322,0.00047349,0.00043304,0.00019096,-0.00006945,0.00006035,0.0 0005331,0.00328774,0.02632241,-0.00024808,0.00102462,0.00047619,0.0005 7838,0.07424711,-0.06019464,-0.01073464,-0.07614406,0.03458245,0.00020 366,-0.00094010,-0.00029865,0.00021162,-0.00000787,-0.00008111,0.00180 172,0.00137961,-0.00115240,0.00019214,0.00045631,0.00035448,0.00010953 ,0.00014591,0.00028283,0.00001830,0.00004219,-0.00008174,0.00288508,-0 .00082970,0.02950322,-0.00326388,0.00045761,-0.00066211,0.16593982,-0. 01044100,-0.07660000,-0.16871605,0.01010879,0.04858826,-0.04281971,-0. 00520211,0.00366097,0.00160224,0.00046830,-0.00025593,0.00278199,-0.00 436395,0.00277534,-0.00057477,-0.00000940,-0.00005445,-0.32602220,-0.0 2117587,-0.03280559,-0.02013144,0.00072099,-0.00231471,-0.00145473,-0. 00076847,-0.00162669,0.00047034,0.00035733,0.00024531,0.00121828,0.000 18296,0.00019997,-0.00037306,0.00002350,-0.00002991,1.87607472,-0.0365 9052,0.00352663,-0.00313555,0.00005318,-0.00347319,-0.00426073,-0.0005 0323,0.00058880,0.00981728,-0.00141478,0.00014620,-0.00015600,-0.00700 106,-0.08999393,0.00736419,0.00947187,0.00240255,0.00060089,0.00243697 ,-0.00107740,-0.00098820,-0.00036153,-0.00059216,-0.00034307,-0.000190 41,0.00059593,0.00017266,0.00038028,-0.00004768,-0.00012594,0.07756154 ,0.14795045,0.02471559,-0.00110683,0.00728816,0.00129906,-0.00325890,- 0.00157885,0.00334371,0.00587662,0.00214598,0.00079969,-0.00007544,0.0 0009175,-0.02829913,0.01000513,-0.11011651,-0.03733745,-0.00155731,0.0 0302241,0.00032186,0.00122430,-0.00174366,0.00016537,-0.00047671,0.000 45141,-0.00019544,0.00017581,0.00025151,0.00014547,-0.00007023,-0.0000 0565,0.19781640,-0.00096941,0.17829556,0.00359046,0.00381855,-0.004856 63,-0.00011487,-0.00002689,0.00067300,-0.00132421,0.00024301,-0.000210 00,-0.00030306,0.00008759,0.00005858,-0.00759409,-0.00110660,-0.002117 69,-0.00155817,-0.00095699,0.00166267,0.00056166,0.00068531,0.00084409 ,0.00004895,-0.00020365,0.00007364,-0.00037750,-0.00037626,-0.00014728 ,-0.00013770,0.00007851,0.00006764,-1.48233510,-0.05621305,-0.16783716 ,1.48828435,0.00273307,-0.00022339,0.00082802,-0.00002154,0.00049969,0 .00056532,0.00005944,-0.00009495,-0.00144722,0.00024545,-0.00009178,0. 00003150,-0.00288542,0.02637327,-0.00023211,-0.00100238,0.00049926,0.0 0055642,-0.00047542,0.00043040,0.00017989,0.00006949,0.00006196,0.0000 5265,-0.00001951,-0.00004299,-0.00006847,-0.00007705,-0.00001185,0.000 02157,-0.05750095,-0.05866028,-0.00895101,0.05902664,0.03299089,-0.001 77260,0.00140988,-0.00116978,-0.00018793,0.00045856,0.00035569,-0.0002 1772,-0.00093675,-0.00029968,-0.00021225,-0.00000514,-0.00008151,-0.00 298389,-0.00079882,0.02948926,0.00326653,0.00041719,-0.00064990,-0.000 10703,0.00014872,0.00028471,-0.00001747,0.00004193,-0.00008158,0.00002 746,-0.00012735,-0.00000596,-0.00006769,0.00002259,-0.00000283,-0.1696 4339,-0.00863338,-0.07744802,0.17249620,0.00827630,0.04945736,0.003292 39,0.00293608,-0.00070807,-0.00014750,0.00000936,0.00014155,-0.0026157 0,0.00180099,-0.00106838,-0.00031242,0.00015552,-0.00007895,0.00209167 ,-0.00395933,-0.00139701,0.00216580,0.00087704,0.00132942,-0.00235638, -0.00312223,0.00066609,-0.00009437,-0.00181939,-0.00025896,0.00050306, -0.00078565,-0.00055030,-0.00030272,0.00044917,-0.00004722,0.00057450, 0.00512429,-0.00050838,-0.00263548,-0.00179467,-0.00008610,1.14382171, 0.00629885,0.00112927,-0.00367759,0.00028013,0.00047731,0.00012200,-0. 00602444,0.00246309,-0.00236160,0.00005848,0.00006536,0.00006374,0.001 99182,-0.02782208,0.00487666,-0.00058667,-0.00392268,0.00021425,-0.000 56039,-0.00491471,0.00073033,-0.00010181,0.00065059,-0.00007555,-0.000 08313,0.00029944,-0.00012472,0.00045962,-0.00014326,-0.00002536,-0.000 73287,0.00009678,0.00006278,-0.00059901,-0.00023954,-0.00018424,0.2110 3699,0.36794434,-0.00121083,0.00210423,-0.00267320,0.00021013,0.000082 91,0.00026884,-0.00729432,-0.00274487,-0.00345294,-0.00008772,0.000812 54,0.00016591,-0.00195377,0.00342504,0.00512790,-0.00005999,-0.0051094 6,0.00063495,0.00161042,-0.01385170,0.00141522,-0.00081037,-0.00021042 ,0.00122723,0.00076311,0.00021158,-0.00010901,-0.00073043,0.00012068,- 0.00002673,-0.00089349,-0.00132964,-0.00090216,0.00141061,0.00033007,0 .00029862,-0.23495487,-0.16578339,0.48804592,-0.00258757,-0.00173540,0 .00104270,-0.00031541,-0.00015316,0.00007844,0.00317939,-0.00296655,0. 00068040,-0.00014995,-0.00000227,-0.00014134,-0.00230704,0.00312715,-0 .00066659,-0.00007440,0.00182796,0.00025446,0.00210455,0.00360057,0.00 144759,0.00216502,-0.00093455,-0.00132358,0.00051937,-0.00513126,0.000 51411,-0.00260465,0.00182308,0.00007646,0.00051319,0.00078159,0.000550 25,-0.00031487,-0.00044696,0.00004613,-0.12912110,0.00974312,-0.024676 97,1.13756892,0.00608876,0.00241062,-0.00235865,-0.00005420,0.00006792 ,0.00006262,-0.00631131,0.00123784,-0.00370209,-0.00027319,0.00048076, 0.00012306,0.00052635,-0.00495706,0.00074076,0.00011086,0.00062815,-0. 00007844,-0.00235854,-0.02785924,0.00485487,0.00051521,-0.00392153,0.0 0022987,0.00072775,0.00014631,0.00005896,0.00062697,-0.00026818,-0.000 18370,0.00008123,0.00028926,-0.00013083,-0.00045773,-0.00013266,-0.000 02707,-0.00813177,0.00498479,-0.02526687,-0.21949819,0.37296887,0.0072 6517,-0.00283268,-0.00343203,0.00009602,0.00081068,0.00016624,0.001246 47,0.00208372,-0.00266814,-0.00021017,0.00008562,0.00026808,-0.0017822 8,-0.01381968,0.00140930,0.00080498,-0.00021578,0.00123043,0.00198770, 0.00341103,0.00513625,0.00000381,-0.00511395,0.00063191,0.00088131,-0. 00135332,-0.00089806,-0.00141354,0.00035129,0.00029529,-0.00075826,0.0 0022229,-0.00010973,0.00073076,0.00011085,-0.00002472,0.02394755,-0.02 552842,0.04751404,0.23458415,-0.16905078,0.48925623,0.00185966,-0.0017 4906,-0.00050488,0.00013543,0.00027913,-0.00003531,0.00190115,0.001720 56,0.00052204,0.00013231,-0.00028269,0.00003404,-0.00029410,-0.0059012 2,-0.00065092,-0.00003100,-0.00103252,0.00010698,-0.00021956,0.0059520 5,0.00065077,-0.00000773,0.00104686,-0.00011197,-0.00087387,0.00074273 ,-0.00016362,0.00085513,-0.00075581,0.00013031,-0.00088316,-0.00073487 ,0.00016158,0.00086654,0.00074606,-0.00012819,-0.12820119,0.02290040,- 0.04939910,-0.12889122,-0.02265268,0.05010083,0.48788455,-0.00180537,- 0.00035820,0.00120411,-0.00004096,-0.00020282,-0.00012934,0.00177618,- 0.00039955,0.00120286,0.00003733,-0.00020010,-0.00012978,-0.00042454,0 .00392178,-0.00034660,-0.00102843,0.00157662,-0.00048423,0.00047437,0. 00384883,-0.00035226,0.00104807,0.00155241,-0.00048055,0.00009299,-0.0 0032402,0.00010777,-0.00021833,0.00012789,-0.00002587,-0.00008682,-0.0 0031422,0.00010565,0.00020993,0.00011654,-0.00002379,0.01738042,-0.096 19049,0.05213464,-0.01713485,-0.09573064,0.05151911,-0.00184375,0.1348 2361,0.00173837,0.00146808,0.00054064,-0.00007567,-0.00013614,0.000074 37,-0.00171739,0.00149308,0.00053742,0.00007424,-0.00013778,0.00007467 ,0.00059639,-0.00121223,-0.00196599,-0.00048522,0.00168852,0.00000074, -0.00060687,-0.00119017,-0.00196628,0.00050499,0.00168557,0.00000190,- 0.00010034,-0.00005388,0.00038581,0.00017627,0.00010658,-0.00002516,0. 00009682,-0.00005692,0.00038655,-0.00017294,0.00011033,-0.00002588,-0. 03497863,0.05004787,-0.16617633,0.03565272,0.04958360,-0.16597241,-0.0 0074032,-0.15626709,0.35046047,-0.00147321,0.00004430,0.00063851,0.000 11163,-0.00016786,-0.00013782,0.00036708,0.00043470,0.00096188,0.00003 831,0.00001335,-0.00006673,0.00096638,0.00220444,-0.00034454,-0.000095 80,-0.00102256,-0.00046691,-0.00270029,-0.00232570,-0.00214209,-0.0005 8694,0.00040426,0.00047328,-0.00125836,0.00193007,0.00019263,0.0020888 7,-0.00154434,-0.00010321,-0.00017509,-0.00027906,-0.00014315,0.000038 35,0.00022349,-0.00002154,0.02472765,-0.00923427,0.02346577,-0.7761863 4,0.21243586,-0.23847713,-0.10579163,0.01232618,-0.00585045,0.88986692 ,-0.00058935,-0.00029962,0.00010999,0.00004120,0.00012670,0.00008455,0 .00015665,-0.00054473,-0.00037434,0.00012307,-0.00006537,0.00007285,-0 .00017934,0.00021675,-0.00001489,0.00000685,-0.00007697,0.00009276,0.0 0122800,0.00342471,0.00121278,-0.00042434,0.00024531,0.00033944,-0.000 83055,-0.00019754,0.00037353,0.00052487,-0.00081737,0.00020662,-0.0001 0058,-0.00006330,-0.00003242,0.00021476,0.00001034,0.00003336,-0.00105 706,0.00138086,0.00535102,0.21381468,-0.15547624,0.08262017,-0.0089702 0,0.02351121,-0.00568674,-0.23371312,0.12297346,-0.00208836,0.00058380 ,0.00098082,0.00000546,-0.00026036,-0.00009473,-0.00006729,-0.00052700 ,0.00117507,0.00010569,-0.00009881,-0.00004592,0.00042209,0.00312519,- 0.00063028,-0.00022285,-0.00016717,-0.00040578,-0.00039916,-0.00093540 ,-0.00207305,-0.00067263,0.00061770,0.00017187,-0.00056303,0.00072077, -0.00006440,0.00064124,0.00003550,0.00014827,0.00012866,0.00005166,0.0 0006532,-0.00023672,0.00000897,0.00000926,-0.00223507,0.00606456,-0.00 917789,-0.23978670,0.08488142,-0.18471102,0.03288239,-0.00946394,0.032 06694,0.24770269,-0.10243805,0.16236890,0.00036060,-0.00044373,-0.0009 6791,0.00003689,-0.00001432,0.00006770,-0.00147014,-0.00003213,-0.0006 4306,0.00011277,0.00016875,0.00013934,-0.00269038,0.00240032,0.0021532 8,-0.00058715,-0.00039670,-0.00047145,0.00094256,-0.00222168,0.0003481 2,-0.00008552,0.00102326,0.00046878,-0.00017079,0.00028068,0.00014222, 0.00003270,-0.00022400,0.00002203,-0.00127033,-0.00191979,-0.00019115, 0.00210076,0.00150793,0.00011091,-0.78235575,-0.20543354,0.23799433,0. 02489378,0.00894792,-0.02331749,-0.10574685,-0.01080967,0.00544445,-0. 01363167,-0.00063691,0.00356949,0.89653873,-0.00016744,-0.00053770,-0. 00036330,-0.00012432,-0.00006379,0.00007166,0.00060264,-0.00030663,0.0 0011903,-0.00004120,0.00012524,0.00008280,-0.00115872,0.00341145,0.001 18405,0.00043326,0.00024486,0.00034510,0.00017141,0.00024023,-0.000018 23,-0.00000705,-0.00008866,0.00008727,0.00010181,-0.00006767,-0.000033 78,-0.00021501,0.00001541,0.00003256,0.00084017,-0.00018147,0.00037629 ,-0.00055866,-0.00082652,0.00020329,-0.20680708,-0.15061814,0.07935803 ,0.00077202,0.00126550,0.00562487,0.01047850,0.02353241,-0.00572891,0. 00079971,0.00023677,-0.00105726,0.22506141,0.11765066,0.00006009,-0.00 052870,0.00117261,-0.00010663,-0.00009748,-0.00004602,0.00208865,0.000 55975,0.00098440,-0.00000799,-0.00025997,-0.00009442,0.00038666,-0.000 93460,-0.00206599,0.00067775,0.00060899,0.00017214,-0.00038153,0.00312 536,-0.00063052,0.00022158,-0.00016735,-0.00040397,-0.00012872,0.00005 379,0.00006529,0.00023690,0.00000564,0.00000992,0.00056862,0.00070756, -0.00006274,-0.00063610,0.00004625,0.00014668,0.23933711,0.08160803,-0 .18353338,0.00238846,0.00606022,-0.00923011,-0.03333046,-0.00911080,0. 03199984,-0.00362054,-0.00101730,0.00213718,-0.24711672,-0.09901972,0. 16114840,0.07115654,0.03557659,-0.03155355,0.00047327,0.00285923,0.002 20217,-0.07497737,0.02923222,-0.02910260,-0.00051886,0.00299350,0.0017 8571,-0.00730781,-0.10254416,0.00041499,-0.00413537,0.01175724,0.00680 004,-0.00757060,-0.09740076,0.00344333,0.00305083,0.01212328,0.0066437 3,0.00338629,-0.00005169,0.00116452,-0.00127086,0.00020889,0.00012307, -0.01103322,0.00814433,0.00533492,0.00264786,0.00011545,-0.00000845,-0 .10281246,-0.03349853,0.01308822,-0.02824734,0.00194822,-0.03452289,-0 .01437684,0.02319925,-0.02571708,0.00347085,0.00087524,0.00346964,-0.0 2003431,-0.02751076,0.04268558,0.73465928,-0.06760733,-0.04506427,0.02 456089,-0.00026356,-0.00224471,-0.00147144,0.05323968,-0.02767166,0.01 863716,0.00075715,-0.00130409,-0.00117199,-0.01762751,0.08841015,-0.00 193767,0.00508338,-0.01892896,-0.01034708,-0.00409437,0.05312506,-0.00 334928,-0.00334104,-0.00702376,-0.00381151,-0.00233328,-0.00073230,-0. 00143638,0.00067372,-0.00036388,-0.00018292,0.01032285,-0.00036630,0.0 0036307,-0.00432927,-0.00069980,-0.00045219,-0.00447180,-0.10055190,0. 04007482,0.02248341,-0.00089923,0.01508469,0.01070874,0.00156646,0.028 11748,0.00014117,-0.00083483,0.00314404,-0.01591726,0.00819293,0.01760 922,0.07591227,0.18672977,-0.01883655,-0.00906065,0.00805170,-0.000188 67,-0.00043703,-0.00078472,0.02281423,-0.00357434,0.01034114,0.0001026 5,-0.00111759,-0.00051083,-0.00596040,0.02576687,-0.01892830,0.0038448 4,-0.01373790,-0.00787507,-0.00419121,0.02710459,-0.00405529,-0.001497 42,-0.00374283,-0.00192020,-0.00044848,-0.00098742,-0.00107051,-0.0001 1861,0.00014709,0.00025727,0.00278310,0.00226829,0.00076012,-0.0022541 0,-0.00077026,-0.00049548,0.00190464,0.04563278,-0.15291778,-0.0349017 3,0.00960974,-0.01285075,-0.01833284,0.03246215,-0.03757387,-0.0045587 4,0.00579632,-0.00483273,0.01425495,0.01392415,0.00034729,0.19383611,- 0.16298743,0.62858779,-0.00201168,-0.00135597,0.00148296,0.00009490,-0 .00005231,-0.00012852,0.00181601,-0.00059403,0.00052827,-0.00000859,-0 .00013205,-0.00003585,0.00093252,0.00429182,0.00238494,-0.00011264,-0. 00005217,0.00005447,-0.00068637,0.00256223,-0.00023846,-0.00004637,-0. 00024978,-0.00011017,-0.00001815,-0.00021248,-0.00021720,-0.00008390,0 .00004326,0.00006317,0.00044746,0.00103881,0.00080994,-0.00008282,-0.0 0026352,-0.00030141,0.00970817,0.00181815,0.01099007,-0.00731815,-0.00 377917,0.00215483,0.00326609,-0.00363512,0.00368318,-0.00025329,0.0018 7746,-0.00177260,-0.00013969,0.00015018,-0.00166994,-0.17993001,0.0124 0909,-0.16063706,0.18355983,0.01060675,0.00453991,-0.00653370,0.000119 87,0.00010359,0.00040405,-0.00929929,0.00417853,-0.00270153,-0.0001598 7,0.00021563,0.00014443,-0.00139644,-0.02328203,-0.01019143,-0.0001516 8,0.00049229,0.00035837,-0.00117881,-0.01066982,0.00045293,0.00045474, 0.00142564,0.00075768,0.00048259,-0.00028088,0.00009263,-0.00025470,0. 00010242,0.00005354,-0.00241914,0.00021000,-0.00023255,0.00086959,0.00 029538,0.00030508,0.01278396,0.00045701,0.01146608,-0.00145753,0.00513 472,0.00416414,0.00154207,-0.00139557,0.00416982,0.00092215,-0.0008726 7,-0.00075719,-0.00021595,-0.00056269,-0.00165114,-0.00426085,-0.03247 615,0.03287748,-0.01777943,0.04664756,0.00425241,0.00296258,-0.0002739 1,0.00001850,-0.00001256,0.00004752,-0.00397427,0.00142132,-0.00103437 ,0.00002036,0.00010209,0.00005495,-0.00003548,-0.00816952,-0.00424818, 0.00001983,0.00026180,0.00022431,0.00053667,-0.00370402,0.00036043,0.0 0021136,0.00058832,0.00023653,-0.00016474,0.00011530,0.00022188,0.0001 6475,-0.00004083,-0.00006381,-0.00050535,-0.00032761,0.00005794,0.0004 9992,0.00024487,0.00005090,-0.01914182,-0.00385365,-0.01131033,0.00629 946,0.00290938,-0.00172198,-0.00191016,0.00295223,-0.00267919,-0.00063 220,-0.00122346,0.00094428,0.00273049,0.00030632,0.00176349,-0.1677765 8,0.03855055,-0.28787551,0.17153691,-0.03318114,0.29214738,-0.07595854 ,-0.02864944,0.02910320,-0.00055832,-0.00299879,-0.00179889,0.07139074 ,-0.03693041,0.03200219,0.00044730,-0.00289064,-0.00221713,-0.00636189 ,0.09801477,-0.00350011,0.00295720,-0.01223024,-0.00667637,-0.00589370 ,0.10361037,-0.00039323,-0.00430962,-0.01189292,-0.00691091,-0.0112372 2,-0.00802835,-0.00536363,0.00269237,-0.00015304,0.00001110,0.00341227 ,0.00000613,-0.00116971,-0.00128013,-0.00019860,-0.00012896,-0.0286956 2,-0.00164897,0.03465802,-0.10234201,0.03342264,-0.01251729,-0.0148765 3,-0.02308985,0.02609637,-0.01938707,0.02779403,-0.04252856,0.00345578 ,-0.00093937,-0.00341321,-0.35611838,-0.06881629,-0.01721136,-0.010287 13,0.01160024,0.00892455,0.73373028,-0.05273350,-0.02671165,0.01816807 ,-0.00076332,-0.00126034,-0.00115295,0.06618801,-0.04544465,0.02436392 ,0.00023570,-0.00221500,-0.00144582,0.00480435,0.05193758,-0.00330497, 0.00323321,-0.00692246,-0.00372699,0.01875200,0.08701592,-0.00187973,- 0.00523197,-0.01873151,-0.01027886,-0.01020449,-0.00015378,0.00039933, 0.00429319,-0.00074956,-0.00044164,0.00228694,-0.00075911,-0.00141689, -0.00066248,-0.00035387,-0.00018309,-0.02219518,-0.00061804,0.01463227 ,0.00440639,-0.10099828,0.04026347,-0.01058763,0.00195778,0.02779071,0 .01619256,0.00768573,0.01814168,-0.00019737,-0.00082175,0.00318209,0.0 7169629,-0.10865996,-0.00027442,0.00316221,0.00962799,0.00155244,-0.08 192532,0.18856949,-0.02307486,-0.00337806,0.01035790,-0.00011586,-0.00 112382,-0.00051567,0.01889153,-0.00937835,0.00817989,0.00018666,-0.000 44696,-0.00079023,0.00450568,0.02729630,-0.00405537,0.00146484,-0.0037 9092,-0.00193401,0.00630082,0.02596638,-0.01891584,-0.00399931,-0.0137 2502,-0.00790355,-0.00278848,0.00228017,0.00073902,0.00225353,-0.00079 734,-0.00048975,0.00044695,-0.00099223,-0.00107215,0.00011684,0.000145 03,0.00025724,0.03496523,0.00920174,-0.01267593,-0.00126543,0.04576589 ,-0.15299691,0.01876110,0.03218797,-0.03746138,-0.01413887,0.01415590, 0.00020640,0.00464691,0.00574083,-0.00483027,0.01665050,-0.00064178,-0 .12968081,-0.02963726,0.00147039,0.01297735,-0.19541495,-0.16091114,0. 62766865,0.00192376,0.00061664,-0.00055234,-0.00000519,0.00013441,0.00 003738,-0.00210419,0.00142716,-0.00156374,0.00009383,0.00005238,0.0001 3335,-0.00070358,-0.00266932,0.00024129,-0.00004828,0.00026550,0.00011 835,0.00090109,-0.00455409,-0.00249262,-0.00011009,0.00005802,-0.00005 125,0.00046425,-0.00104141,-0.00081203,-0.00008924,0.00026731,0.000304 62,-0.00002218,0.00020931,0.00021771,-0.00008093,-0.00004101,-0.000062 61,-0.00723428,0.00391607,-0.00211881,0.00951584,-0.00191498,-0.010804 52,0.00329281,0.00357297,-0.00361887,-0.00013635,-0.00015536,0.0016456 1,-0.00029196,-0.00188152,0.00176043,-0.01051148,-0.00292975,0.0295966 5,0.00115382,-0.00080825,-0.00107463,-0.18077975,-0.01074960,0.1612444 2,0.18477209,0.00933407,0.00406213,-0.00267255,0.00016217,0.00021215,0 .00014440,-0.01051340,0.00464981,-0.00654401,-0.00012077,0.00010465,0. 00040243,0.00105946,-0.01065327,0.00045404,-0.00043921,0.00142813,0.00 075551,0.00113819,-0.02324937,-0.01016454,0.00015779,0.00048907,0.0003 5914,0.00241761,0.00019398,-0.00021714,-0.00086595,0.00030254,0.000299 38,-0.00048567,-0.00027758,0.00008889,0.00025670,0.00009989,0.00005492 ,0.00159033,0.00507198,0.00419243,-0.01291926,0.00062832,0.01156268,-0 .00160665,-0.00141993,0.00420821,0.00021467,-0.00056320,-0.00167012,-0 .00092722,-0.00084044,-0.00077985,-0.01137527,0.00979741,0.00110040,0. 00075284,-0.00389087,-0.00145440,0.00594405,-0.03239452,0.03097503,0.0 1622552,0.04624911,0.00399666,0.00137530,-0.00102536,-0.00001934,0.000 10261,0.00005496,-0.00422005,0.00301574,-0.00028718,-0.00001854,-0.000 01239,0.00004774,-0.00058333,-0.00370186,0.00035996,-0.00020499,0.0005 9110,0.00023619,-0.00004750,-0.00817821,-0.00425544,-0.00001773,0.0002 6185,0.00022422,0.00050211,-0.00033633,0.00005712,-0.00049724,0.000251 38,0.00005040,0.00016565,0.00011387,0.00022277,-0.00016533,-0.00003896 ,-0.00006437,-0.00627782,0.00298978,-0.00174296,0.01914702,-0.00408196 ,-0.01129191,0.00195772,0.00293777,-0.00268285,-0.00273086,0.00033790, 0.00176150,0.00061477,-0.00123507,0.00095017,-0.00896138,0.00164775,0. 01302654,0.00105972,-0.00146796,0.00012031,0.16844886,0.03652252,-0.28 706458,-0.17214839,-0.03109483,0.29130279||-0.00002730,-0.00001236,0.0 0000863,-0.00000035,0.00000245,0.00000187,0.00001892,-0.00001563,-0.00 000158,-0.00000189,-0.00000091,0.00000054,-0.00001262,-0.00000556,-0.0 0000188,-0.00000029,0.00000410,-0.00000359,-0.00001066,0.00001262,-0.0 0001216,-0.00000468,-0.00000469,0.00000163,0.00002211,0.00000290,0.000 00270,0.00000267,-0.00000165,-0.00000140,0.00002039,-0.00000063,-0.000 00980,-0.00000369,-0.00000075,0.00000512,0.00004587,0.00003137,-0.0000 1227,0.00000470,-0.00002112,0.00000732,0.00000087,0.00000804,-0.000015 80,-0.00001199,0.00000471,-0.00000258,-0.00002890,-0.00000969,0.000005 12,-0.00000733,-0.00000238,0.00001661,0.00000704,0.00000349,0.00000112 ,-0.00000462,-0.00000635,-0.00000575,-0.00000827,0.00001204,0.00001616 |||@ WHEN ALL ELSE FAILS, LOOK AT THE SCHRODINGER EQUATION. -- RUSSELL T. PACK, APRIL 1978 Job cpu time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 74 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 12 15:17:09 2013.