Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/254260/Gau-26210.inp" -scrdir="/scratch/webmo-13362/254260/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 26211. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 12-Apr-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------ C8H10O2N4 caffeine ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C N 1 B1 C 2 B2 1 A1 N 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 2 B6 3 A5 4 D4 0 N 7 B7 2 A6 3 D5 0 C 8 B8 7 A7 2 D6 0 N 9 B9 8 A8 7 D7 0 C 10 B10 9 A9 8 D8 0 H 11 B11 10 A10 9 D9 0 H 11 B12 10 A11 9 D10 0 H 11 B13 10 A12 9 D11 0 H 9 B14 8 A13 7 D12 0 O 5 B15 6 A14 7 D13 0 C 4 B16 3 A15 2 D14 0 H 17 B17 4 A16 3 D15 0 H 17 B18 4 A17 3 D16 0 H 17 B19 4 A18 3 D17 0 O 3 B20 4 A19 5 D18 0 H 1 B21 2 A20 3 D19 0 H 1 B22 2 A21 3 D20 0 H 1 B23 2 A22 3 D21 0 Variables: B1 1.44915 B2 1.38516 B3 1.39596 B4 1.39384 B5 1.35563 B6 1.4153 B7 1.26733 B8 1.26649 B9 1.37936 B10 1.4385 B11 1.11392 B12 1.11513 B13 1.11589 B14 1.10329 B15 1.20969 B16 1.45813 B17 1.1125 B18 1.11416 B19 1.11493 B20 1.20996 B21 1.11244 B22 1.11395 B23 1.11481 A1 120.53849 A2 118.23513 A3 121.66767 A4 119.96556 A5 117.50209 A6 126.74518 A7 110.82357 A8 111.55547 A9 118.83028 A10 110.16565 A11 111.22764 A12 110.73122 A13 122.88504 A14 118.38007 A15 118.37155 A16 113.43184 A17 109.27716 A18 110.66784 A19 120.77445 A20 112.16441 A21 110.44526 A22 110.29489 D1 -176.08933 D2 1.63305 D3 -1.45088 D4 -0.40505 D5 156.87295 D6 -170.90022 D7 4.61599 D8 137.55219 D9 52.95237 D10 170.81608 D11 -66.81863 D12 169.84905 D13 177.55998 D14 -179.31847 D15 170.82561 D16 -69.02374 D17 51.16548 D18 -177.98444 D19 -176.23646 D20 -56.60535 D21 63.81179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4491 estimate D2E/DX2 ! ! R2 R(1,22) 1.1124 estimate D2E/DX2 ! ! R3 R(1,23) 1.114 estimate D2E/DX2 ! ! R4 R(1,24) 1.1148 estimate D2E/DX2 ! ! R5 R(2,3) 1.3852 estimate D2E/DX2 ! ! R6 R(2,7) 1.4153 estimate D2E/DX2 ! ! R7 R(3,4) 1.396 estimate D2E/DX2 ! ! R8 R(3,21) 1.21 estimate D2E/DX2 ! ! R9 R(4,5) 1.3938 estimate D2E/DX2 ! ! R10 R(4,17) 1.4581 estimate D2E/DX2 ! ! R11 R(5,6) 1.3556 estimate D2E/DX2 ! ! R12 R(5,16) 1.2097 estimate D2E/DX2 ! ! R13 R(6,7) 1.3429 estimate D2E/DX2 ! ! R14 R(6,10) 1.3793 estimate D2E/DX2 ! ! R15 R(7,8) 1.2673 estimate D2E/DX2 ! ! R16 R(8,9) 1.2665 estimate D2E/DX2 ! ! R17 R(9,10) 1.3794 estimate D2E/DX2 ! ! R18 R(9,15) 1.1033 estimate D2E/DX2 ! ! R19 R(10,11) 1.4385 estimate D2E/DX2 ! ! R20 R(11,12) 1.1139 estimate D2E/DX2 ! ! R21 R(11,13) 1.1151 estimate D2E/DX2 ! ! R22 R(11,14) 1.1159 estimate D2E/DX2 ! ! R23 R(17,18) 1.1125 estimate D2E/DX2 ! ! R24 R(17,19) 1.1142 estimate D2E/DX2 ! ! R25 R(17,20) 1.1149 estimate D2E/DX2 ! ! A1 A(2,1,22) 112.1644 estimate D2E/DX2 ! ! A2 A(2,1,23) 110.4453 estimate D2E/DX2 ! ! A3 A(2,1,24) 110.2949 estimate D2E/DX2 ! ! A4 A(22,1,23) 107.2926 estimate D2E/DX2 ! ! A5 A(22,1,24) 107.6269 estimate D2E/DX2 ! ! A6 A(23,1,24) 108.8922 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.5385 estimate D2E/DX2 ! ! A8 A(1,2,7) 121.8133 estimate D2E/DX2 ! ! A9 A(3,2,7) 117.5021 estimate D2E/DX2 ! ! A10 A(2,3,4) 118.2351 estimate D2E/DX2 ! ! A11 A(2,3,21) 120.9893 estimate D2E/DX2 ! ! A12 A(4,3,21) 120.7745 estimate D2E/DX2 ! ! A13 A(3,4,5) 121.6677 estimate D2E/DX2 ! ! A14 A(3,4,17) 118.3715 estimate D2E/DX2 ! ! A15 A(5,4,17) 119.954 estimate D2E/DX2 ! ! A16 A(4,5,6) 119.9656 estimate D2E/DX2 ! ! A17 A(4,5,16) 121.6087 estimate D2E/DX2 ! ! A18 A(6,5,16) 118.3801 estimate D2E/DX2 ! ! A19 A(5,6,7) 118.817 estimate D2E/DX2 ! ! A20 A(5,6,10) 130.7119 estimate D2E/DX2 ! ! A21 A(7,6,10) 109.8682 estimate D2E/DX2 ! ! A22 A(2,7,6) 123.7842 estimate D2E/DX2 ! ! A23 A(2,7,8) 126.7452 estimate D2E/DX2 ! ! A24 A(6,7,8) 106.5341 estimate D2E/DX2 ! ! A25 A(7,8,9) 110.8236 estimate D2E/DX2 ! ! A26 A(8,9,10) 111.5555 estimate D2E/DX2 ! ! A27 A(8,9,15) 122.885 estimate D2E/DX2 ! ! A28 A(10,9,15) 123.7625 estimate D2E/DX2 ! ! A29 A(6,10,9) 99.9844 estimate D2E/DX2 ! ! A30 A(6,10,11) 121.7749 estimate D2E/DX2 ! ! A31 A(9,10,11) 118.8303 estimate D2E/DX2 ! ! A32 A(10,11,12) 110.1656 estimate D2E/DX2 ! ! A33 A(10,11,13) 111.2276 estimate D2E/DX2 ! ! A34 A(10,11,14) 110.7312 estimate D2E/DX2 ! ! A35 A(12,11,13) 106.507 estimate D2E/DX2 ! ! A36 A(12,11,14) 108.2936 estimate D2E/DX2 ! ! A37 A(13,11,14) 109.7865 estimate D2E/DX2 ! ! A38 A(4,17,18) 113.4318 estimate D2E/DX2 ! ! A39 A(4,17,19) 109.2772 estimate D2E/DX2 ! ! A40 A(4,17,20) 110.6678 estimate D2E/DX2 ! ! A41 A(18,17,19) 107.682 estimate D2E/DX2 ! ! A42 A(18,17,20) 106.5272 estimate D2E/DX2 ! ! A43 A(19,17,20) 109.1227 estimate D2E/DX2 ! ! D1 D(22,1,2,3) -176.2365 estimate D2E/DX2 ! ! D2 D(22,1,2,7) 8.2687 estimate D2E/DX2 ! ! D3 D(23,1,2,3) -56.6053 estimate D2E/DX2 ! ! D4 D(23,1,2,7) 127.8998 estimate D2E/DX2 ! ! D5 D(24,1,2,3) 63.8118 estimate D2E/DX2 ! ! D6 D(24,1,2,7) -111.6831 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -176.0893 estimate D2E/DX2 ! ! D8 D(1,2,3,21) 3.5273 estimate D2E/DX2 ! ! D9 D(7,2,3,4) -0.405 estimate D2E/DX2 ! ! D10 D(7,2,3,21) 179.2116 estimate D2E/DX2 ! ! D11 D(1,2,7,6) 174.5541 estimate D2E/DX2 ! ! D12 D(1,2,7,8) -27.5014 estimate D2E/DX2 ! ! D13 D(3,2,7,6) -1.0716 estimate D2E/DX2 ! ! D14 D(3,2,7,8) 156.873 estimate D2E/DX2 ! ! D15 D(2,3,4,5) 1.6331 estimate D2E/DX2 ! ! D16 D(2,3,4,17) -179.3185 estimate D2E/DX2 ! ! D17 D(21,3,4,5) -177.9844 estimate D2E/DX2 ! ! D18 D(21,3,4,17) 1.064 estimate D2E/DX2 ! ! D19 D(3,4,5,6) -1.4509 estimate D2E/DX2 ! ! D20 D(3,4,5,16) -178.9516 estimate D2E/DX2 ! ! D21 D(17,4,5,6) 179.5154 estimate D2E/DX2 ! ! D22 D(17,4,5,16) 2.0147 estimate D2E/DX2 ! ! D23 D(3,4,17,18) 170.8256 estimate D2E/DX2 ! ! D24 D(3,4,17,19) -69.0237 estimate D2E/DX2 ! ! D25 D(3,4,17,20) 51.1655 estimate D2E/DX2 ! ! D26 D(5,4,17,18) -10.1091 estimate D2E/DX2 ! ! D27 D(5,4,17,19) 110.0416 estimate D2E/DX2 ! ! D28 D(5,4,17,20) -129.7692 estimate D2E/DX2 ! ! D29 D(4,5,6,7) -0.0208 estimate D2E/DX2 ! ! D30 D(4,5,6,10) -170.1266 estimate D2E/DX2 ! ! D31 D(16,5,6,7) 177.56 estimate D2E/DX2 ! ! D32 D(16,5,6,10) 7.4541 estimate D2E/DX2 ! ! D33 D(5,6,7,2) 1.2926 estimate D2E/DX2 ! ! D34 D(5,6,7,8) -160.4147 estimate D2E/DX2 ! ! D35 D(10,6,7,2) 173.3322 estimate D2E/DX2 ! ! D36 D(10,6,7,8) 11.6249 estimate D2E/DX2 ! ! D37 D(5,6,10,9) 162.3517 estimate D2E/DX2 ! ! D38 D(5,6,10,11) 29.116 estimate D2E/DX2 ! ! D39 D(7,6,10,9) -8.4369 estimate D2E/DX2 ! ! D40 D(7,6,10,11) -141.6726 estimate D2E/DX2 ! ! D41 D(2,7,8,9) -170.9002 estimate D2E/DX2 ! ! D42 D(6,7,8,9) -9.8995 estimate D2E/DX2 ! ! D43 D(7,8,9,10) 4.616 estimate D2E/DX2 ! ! D44 D(7,8,9,15) 169.8491 estimate D2E/DX2 ! ! D45 D(8,9,10,6) 2.5419 estimate D2E/DX2 ! ! D46 D(8,9,10,11) 137.5522 estimate D2E/DX2 ! ! D47 D(15,9,10,6) -162.5383 estimate D2E/DX2 ! ! D48 D(15,9,10,11) -27.528 estimate D2E/DX2 ! ! D49 D(6,10,11,12) 177.965 estimate D2E/DX2 ! ! D50 D(6,10,11,13) -64.1712 estimate D2E/DX2 ! ! D51 D(6,10,11,14) 58.194 estimate D2E/DX2 ! ! D52 D(9,10,11,12) 52.9524 estimate D2E/DX2 ! ! D53 D(9,10,11,13) 170.8161 estimate D2E/DX2 ! ! D54 D(9,10,11,14) -66.8186 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 132 maximum allowed number of steps= 144. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.449147 3 6 0 1.193025 0.000000 2.152973 4 7 0 1.138376 -0.083877 3.545334 5 6 0 -0.073303 -0.199836 4.224434 6 6 0 -1.239335 -0.203902 3.533006 7 6 0 -1.198966 -0.094469 2.195227 8 7 0 -2.351465 0.285110 1.829467 9 6 0 -3.170631 0.230343 2.793809 10 7 0 -2.545037 -0.125257 3.970587 11 6 0 -2.897940 0.567809 5.180706 12 1 0 -4.001539 0.542433 5.329882 13 1 0 -2.446092 0.076344 6.073911 14 1 0 -2.575370 1.635003 5.133122 15 1 0 -4.183404 0.665264 2.744930 16 8 0 -0.120691 -0.253661 5.432001 17 6 0 2.391859 -0.068892 4.290105 18 1 0 2.251922 0.023544 5.389892 19 1 0 2.945292 -1.016573 4.097857 20 1 0 3.025136 0.793785 3.977345 21 8 0 2.255636 0.063816 1.577839 22 1 0 -1.028019 0.067624 -0.419687 23 1 0 0.574501 0.871453 -0.389118 24 1 0 0.461448 -0.938273 -0.386675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.449147 0.000000 3 C 2.461422 1.385164 0.000000 4 N 3.724557 2.386825 1.395955 0.000000 5 C 4.229793 2.783437 2.436077 1.393840 0.000000 6 C 3.749621 2.433104 2.804005 2.380771 1.355626 7 C 2.503091 1.415302 2.394228 2.699272 2.322908 8 N 2.992930 2.399025 3.570624 3.906321 3.340818 9 C 4.232177 3.451677 4.416471 4.385324 3.438776 10 N 4.717888 3.584768 4.158428 3.708111 2.485854 11 C 5.963236 4.758676 5.121091 4.403520 3.079336 12 H 6.686867 5.600594 6.113140 5.476824 4.147772 13 H 6.548403 5.232364 5.350024 4.389509 3.021087 14 H 5.971156 4.783036 5.074971 4.389480 3.233062 15 H 5.047582 4.429728 5.449676 5.433525 4.453118 16 O 5.439259 3.992747 3.541499 2.274553 1.209694 17 C 4.912305 3.714402 2.451385 1.458125 2.469511 18 H 5.841459 4.538852 3.405799 2.157295 2.610529 19 H 5.147873 4.089478 2.808280 2.107166 3.129696 20 H 5.059725 4.021607 2.704637 2.125273 3.263228 21 O 2.753460 2.260205 1.209956 2.267403 3.535241 22 H 1.112444 2.133996 3.399439 4.520797 4.748776 23 H 1.113955 2.113931 2.757577 4.087851 4.780395 24 H 1.114813 2.112708 2.804527 4.080308 4.700380 6 7 8 9 10 6 C 0.000000 7 C 1.342854 0.000000 8 N 2.092370 1.267326 0.000000 9 C 2.113027 2.085969 1.266486 0.000000 10 N 1.379319 2.228174 2.188668 1.379357 0.000000 11 C 2.461996 3.498315 3.407250 2.426010 1.438495 12 H 3.378691 4.252778 3.878384 2.686908 2.101163 13 H 2.826836 4.077829 4.250628 3.362698 2.115278 14 H 2.779736 3.676519 3.575819 2.792811 2.109721 15 H 3.169235 3.128296 2.082927 1.103292 2.193491 16 O 2.204546 3.415366 4.271402 4.061582 2.833667 17 C 3.711738 4.157306 5.355295 5.767993 4.947547 18 H 3.960888 4.704088 5.825480 6.015521 5.004737 19 H 4.300069 4.652435 5.907251 6.376508 5.563665 20 H 4.402105 4.669901 5.812054 6.332910 5.645486 21 O 4.013623 3.512904 4.619272 5.563334 5.367258 22 H 3.967639 2.625504 2.618684 3.865723 4.648985 23 H 4.453027 3.279791 3.718494 4.956618 5.452704 24 H 4.335419 3.183582 3.784235 4.967206 5.355902 11 12 13 14 15 11 C 0.000000 12 H 1.113925 0.000000 13 H 1.115132 1.786122 0.000000 14 H 1.115893 1.807313 1.825160 0.000000 15 H 2.755888 2.594251 3.800946 3.038030 0.000000 16 O 2.907073 3.962975 2.434839 3.111563 4.956854 17 C 5.401901 6.506181 5.158375 5.318581 6.794162 18 H 5.182766 6.275239 4.747842 5.095634 6.987206 19 H 6.150300 7.225431 5.845193 6.211308 7.448308 20 H 6.048303 7.160076 5.902935 5.780064 7.314260 21 O 6.308249 7.311575 6.505464 6.200588 6.571535 22 H 5.925470 6.490363 6.646640 5.973664 4.508706 23 H 6.570615 7.331805 7.178226 6.403111 5.701090 24 H 6.674541 7.402010 7.156983 6.805305 5.826913 16 17 18 19 20 16 O 0.000000 17 C 2.766039 0.000000 18 H 2.389123 1.112501 0.000000 19 H 3.429611 1.114158 1.797765 0.000000 20 H 3.620690 1.114931 1.785055 1.816121 0.000000 21 O 4.538974 2.718925 3.812267 2.827252 2.623473 22 H 5.930322 5.822057 6.671669 6.113173 6.024057 23 H 5.969472 5.107071 6.076977 5.414632 5.007758 24 H 5.887662 5.133672 6.123693 5.127050 5.349504 21 22 23 24 21 O 0.000000 22 H 3.843503 0.000000 23 H 2.710612 1.793083 0.000000 24 H 2.842993 1.797617 1.813256 0.000000 Stoichiometry C8H10N4O2 Framework group C1[X(C8H10N4O2)] Deg. of freedom 66 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 1.658880 2.576252 -0.038167 2 7 0 1.054935 1.259073 -0.020354 3 6 0 1.843948 0.124179 0.069934 4 7 0 1.218879 -1.122030 -0.000364 5 6 0 -0.156784 -1.240982 -0.190607 6 6 0 -0.926243 -0.128720 -0.282952 7 6 0 -0.338336 1.074818 -0.187466 8 7 0 -1.253147 1.900671 0.107836 9 6 0 -2.395083 1.361970 0.009001 10 7 0 -2.297662 0.018597 -0.288465 11 6 0 -3.161721 -0.907355 0.393652 12 1 0 -4.223652 -0.585905 0.294653 13 1 0 -3.095986 -1.926254 -0.054726 14 1 0 -2.910178 -0.955651 1.479750 15 1 0 -3.318354 1.844001 0.372967 16 8 0 -0.699967 -2.321047 -0.232701 17 6 0 2.044820 -2.318641 0.109513 18 1 0 1.454242 -3.256527 0.205669 19 1 0 2.681136 -2.411196 -0.800368 20 1 0 2.700434 -2.262981 1.009592 21 8 0 3.044020 0.208433 0.199238 22 1 0 0.897286 3.387081 -0.046211 23 1 0 2.292493 2.726060 0.865706 24 1 0 2.292236 2.698970 -0.947347 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1100789 0.7208847 0.4466831 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 942.6303891699 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 230 RedAO= T EigKep= 7.15D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -680.314129360 A.U. after 16 cycles NFock= 16 Conv=0.37D-08 -V/T= 2.0080 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.11519 -19.10814 -14.40818 -14.39389 -14.38764 Alpha occ. eigenvalues -- -14.32967 -10.32161 -10.28547 -10.26523 -10.25822 Alpha occ. eigenvalues -- -10.24075 -10.23057 -10.22251 -10.21542 -1.08282 Alpha occ. eigenvalues -- -1.06225 -1.04200 -0.96889 -0.93650 -0.92111 Alpha occ. eigenvalues -- -0.80247 -0.73359 -0.73181 -0.70483 -0.65600 Alpha occ. eigenvalues -- -0.64110 -0.60466 -0.58396 -0.54047 -0.51152 Alpha occ. eigenvalues -- -0.50679 -0.48533 -0.47918 -0.46312 -0.45550 Alpha occ. eigenvalues -- -0.45139 -0.43123 -0.42099 -0.41697 -0.40716 Alpha occ. eigenvalues -- -0.39429 -0.39092 -0.38630 -0.38189 -0.32345 Alpha occ. eigenvalues -- -0.29563 -0.28320 -0.27539 -0.26464 -0.24606 Alpha occ. eigenvalues -- -0.22447 Alpha virt. eigenvalues -- -0.04555 0.02935 0.04000 0.09740 0.10908 Alpha virt. eigenvalues -- 0.11458 0.11897 0.12442 0.12720 0.13905 Alpha virt. eigenvalues -- 0.15395 0.15884 0.16236 0.16880 0.17516 Alpha virt. eigenvalues -- 0.18481 0.19118 0.22512 0.23456 0.26129 Alpha virt. eigenvalues -- 0.26849 0.30094 0.30877 0.33289 0.35069 Alpha virt. eigenvalues -- 0.39185 0.41870 0.43360 0.46474 0.48869 Alpha virt. eigenvalues -- 0.49928 0.50263 0.51138 0.51798 0.53032 Alpha virt. eigenvalues -- 0.54603 0.56113 0.58167 0.59626 0.59853 Alpha virt. eigenvalues -- 0.60915 0.62896 0.66780 0.67457 0.68885 Alpha virt. eigenvalues -- 0.69069 0.69669 0.70427 0.72314 0.73480 Alpha virt. eigenvalues -- 0.75291 0.75701 0.77881 0.78919 0.79868 Alpha virt. eigenvalues -- 0.81164 0.81340 0.82941 0.83673 0.84826 Alpha virt. eigenvalues -- 0.85578 0.85692 0.87964 0.88970 0.89662 Alpha virt. eigenvalues -- 0.91019 0.91459 0.92628 0.94228 0.94706 Alpha virt. eigenvalues -- 0.97057 0.98171 1.00807 1.04204 1.06175 Alpha virt. eigenvalues -- 1.06942 1.08872 1.10515 1.11401 1.13947 Alpha virt. eigenvalues -- 1.14680 1.19966 1.21015 1.21253 1.28842 Alpha virt. eigenvalues -- 1.31302 1.32089 1.34063 1.35303 1.36519 Alpha virt. eigenvalues -- 1.40457 1.42119 1.43632 1.45938 1.48549 Alpha virt. eigenvalues -- 1.50567 1.52540 1.53034 1.56731 1.63967 Alpha virt. eigenvalues -- 1.66133 1.72747 1.73041 1.77493 1.78408 Alpha virt. eigenvalues -- 1.79986 1.81563 1.83367 1.83866 1.86366 Alpha virt. eigenvalues -- 1.88547 1.89328 1.91033 1.91416 1.94324 Alpha virt. eigenvalues -- 1.95980 1.96336 1.98901 1.99779 2.01719 Alpha virt. eigenvalues -- 2.01873 2.05808 2.08621 2.08949 2.10005 Alpha virt. eigenvalues -- 2.13886 2.16123 2.16537 2.21310 2.22004 Alpha virt. eigenvalues -- 2.22945 2.25343 2.28015 2.29246 2.30581 Alpha virt. eigenvalues -- 2.32675 2.34896 2.37689 2.38464 2.38870 Alpha virt. eigenvalues -- 2.42767 2.43372 2.47099 2.52860 2.54862 Alpha virt. eigenvalues -- 2.58222 2.60002 2.62468 2.65344 2.67968 Alpha virt. eigenvalues -- 2.68556 2.74658 2.77295 2.79990 2.81071 Alpha virt. eigenvalues -- 2.83583 2.92935 2.95843 3.03287 3.04022 Alpha virt. eigenvalues -- 3.06267 3.14250 3.22930 3.41034 3.55816 Alpha virt. eigenvalues -- 4.01283 4.07403 4.12740 4.14932 4.15622 Alpha virt. eigenvalues -- 4.19314 4.20964 4.27030 4.32254 4.35907 Alpha virt. eigenvalues -- 4.41131 4.60780 4.68671 4.86004 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.967109 0.277882 -0.027655 0.004357 0.000102 0.004675 2 N 0.277882 7.202884 0.281511 -0.098118 -0.019932 -0.057230 3 C -0.027655 0.281511 4.161934 0.262324 -0.015064 -0.005503 4 N 0.004357 -0.098118 0.262324 7.337095 0.221476 -0.102620 5 C 0.000102 -0.019932 -0.015064 0.221476 4.433658 0.314015 6 C 0.004675 -0.057230 -0.005503 -0.102620 0.314015 5.162520 7 C -0.030268 0.251335 -0.023977 -0.009907 -0.047230 0.434467 8 N -0.006146 -0.069478 -0.000135 0.000146 0.012740 -0.087257 9 C 0.000062 0.003203 0.000214 0.000035 0.009435 -0.113214 10 N -0.000072 0.004634 0.000325 0.002665 -0.062833 0.352988 11 C 0.000001 0.000019 -0.000015 -0.000059 -0.004955 -0.044305 12 H 0.000000 0.000002 0.000000 0.000005 0.000400 0.003686 13 H 0.000000 -0.000003 0.000002 0.000162 0.001863 -0.006991 14 H 0.000000 -0.000032 -0.000004 -0.000038 0.001180 0.000500 15 H 0.000001 -0.000086 0.000001 0.000003 -0.000063 0.004452 16 O 0.000005 0.000168 0.000175 -0.100457 0.565438 -0.091282 17 C -0.000132 0.004276 -0.027064 0.263403 -0.025815 0.007091 18 H 0.000000 -0.000013 0.003734 -0.030527 -0.000711 0.001174 19 H 0.000002 -0.000049 -0.002307 -0.041514 0.000690 -0.000194 20 H -0.000005 0.000045 -0.002647 -0.035801 0.002083 -0.000112 21 O 0.009074 -0.101868 0.618428 -0.100298 -0.000161 0.000523 22 H 0.367938 -0.031781 0.003739 -0.000015 -0.000049 0.000756 23 H 0.376370 -0.037766 -0.001746 0.000072 0.000012 -0.000154 24 H 0.378578 -0.042549 -0.002618 -0.000038 0.000006 -0.000103 7 8 9 10 11 12 1 C -0.030268 -0.006146 0.000062 -0.000072 0.000001 0.000000 2 N 0.251335 -0.069478 0.003203 0.004634 0.000019 0.000002 3 C -0.023977 -0.000135 0.000214 0.000325 -0.000015 0.000000 4 N -0.009907 0.000146 0.000035 0.002665 -0.000059 0.000005 5 C -0.047230 0.012740 0.009435 -0.062833 -0.004955 0.000400 6 C 0.434467 -0.087257 -0.113214 0.352988 -0.044305 0.003686 7 C 4.734267 0.411550 -0.116352 -0.070865 0.009578 -0.000147 8 N 0.411550 6.696285 0.586613 -0.100124 0.002188 0.000123 9 C -0.116352 0.586613 4.758523 0.357006 -0.040845 -0.004124 10 N -0.070865 -0.100124 0.357006 6.867565 0.279587 -0.035259 11 C 0.009578 0.002188 -0.040845 0.279587 5.024822 0.362171 12 H -0.000147 0.000123 -0.004124 -0.035259 0.362171 0.566616 13 H -0.000331 -0.000243 0.003389 -0.028160 0.372350 -0.024396 14 H 0.000953 0.001057 -0.004167 -0.045942 0.376816 -0.033500 15 H 0.004830 -0.041176 0.380187 -0.053921 0.001686 0.002829 16 O 0.007871 -0.000295 -0.000041 -0.014116 -0.000965 0.000474 17 C -0.000416 0.000013 0.000001 -0.000048 0.000000 0.000000 18 H -0.000085 0.000001 0.000000 0.000003 0.000001 0.000000 19 H -0.000024 0.000000 0.000000 0.000001 0.000000 0.000000 20 H 0.000035 0.000001 0.000000 0.000001 0.000000 0.000000 21 O 0.000621 -0.000049 0.000001 0.000000 0.000000 0.000000 22 H -0.001172 0.009089 0.000077 0.000032 0.000000 0.000000 23 H 0.002436 0.000491 -0.000004 0.000000 0.000000 0.000000 24 H 0.000492 0.000095 0.000006 0.000004 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000001 0.000005 -0.000132 0.000000 2 N -0.000003 -0.000032 -0.000086 0.000168 0.004276 -0.000013 3 C 0.000002 -0.000004 0.000001 0.000175 -0.027064 0.003734 4 N 0.000162 -0.000038 0.000003 -0.100457 0.263403 -0.030527 5 C 0.001863 0.001180 -0.000063 0.565438 -0.025815 -0.000711 6 C -0.006991 0.000500 0.004452 -0.091282 0.007091 0.001174 7 C -0.000331 0.000953 0.004830 0.007871 -0.000416 -0.000085 8 N -0.000243 0.001057 -0.041176 -0.000295 0.000013 0.000001 9 C 0.003389 -0.004167 0.380187 -0.000041 0.000001 0.000000 10 N -0.028160 -0.045942 -0.053921 -0.014116 -0.000048 0.000003 11 C 0.372350 0.376816 0.001686 -0.000965 0.000000 0.000001 12 H -0.024396 -0.033500 0.002829 0.000474 0.000000 0.000000 13 H 0.484884 -0.029613 -0.000108 0.012027 -0.000001 -0.000003 14 H -0.029613 0.561215 0.000280 -0.000236 0.000001 0.000000 15 H -0.000108 0.000280 0.531671 -0.000002 0.000000 0.000000 16 O 0.012027 -0.000236 -0.000002 8.148597 -0.004151 0.014412 17 C -0.000001 0.000001 0.000000 -0.004151 4.975103 0.364038 18 H -0.000003 0.000000 0.000000 0.014412 0.364038 0.504636 19 H 0.000000 0.000000 0.000000 0.000451 0.381336 -0.028522 20 H 0.000000 0.000000 0.000000 0.000442 0.375386 -0.027476 21 O 0.000000 0.000000 0.000000 -0.000032 0.006549 0.000542 22 H 0.000000 0.000000 -0.000014 0.000000 0.000001 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 -0.000002 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000002 -0.000005 0.009074 0.367938 0.376370 0.378578 2 N -0.000049 0.000045 -0.101868 -0.031781 -0.037766 -0.042549 3 C -0.002307 -0.002647 0.618428 0.003739 -0.001746 -0.002618 4 N -0.041514 -0.035801 -0.100298 -0.000015 0.000072 -0.000038 5 C 0.000690 0.002083 -0.000161 -0.000049 0.000012 0.000006 6 C -0.000194 -0.000112 0.000523 0.000756 -0.000154 -0.000103 7 C -0.000024 0.000035 0.000621 -0.001172 0.002436 0.000492 8 N 0.000000 0.000001 -0.000049 0.009089 0.000491 0.000095 9 C 0.000000 0.000000 0.000001 0.000077 -0.000004 0.000006 10 N 0.000001 0.000001 0.000000 0.000032 0.000000 0.000004 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 -0.000014 0.000000 0.000000 16 O 0.000451 0.000442 -0.000032 0.000000 0.000000 0.000000 17 C 0.381336 0.375386 0.006549 0.000001 -0.000002 0.000000 18 H -0.028522 -0.027476 0.000542 0.000000 0.000000 0.000000 19 H 0.546165 -0.031600 0.002239 0.000000 0.000000 -0.000001 20 H -0.031600 0.536769 0.004249 0.000000 0.000001 0.000000 21 O 0.002239 0.004249 8.074212 0.000514 0.003891 0.002582 22 H 0.000000 0.000000 0.000514 0.516780 -0.026881 -0.029215 23 H 0.000000 0.000001 0.003891 -0.026881 0.536468 -0.034265 24 H -0.000001 0.000000 0.002582 -0.029215 -0.034265 0.553451 Mulliken charges: 1 1 C -0.321877 2 N -0.567053 3 C 0.776348 4 N -0.572351 5 C 0.613717 6 C 0.222118 7 C 0.442338 8 N -0.415487 9 C 0.179995 10 N -0.453471 11 C -0.338071 12 H 0.161121 13 H 0.215171 14 H 0.171529 15 H 0.169429 16 O -0.538484 17 C -0.319566 18 H 0.198797 19 H 0.173329 20 H 0.178630 21 O -0.521017 22 H 0.190201 23 H 0.181078 24 H 0.173574 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.222977 2 N -0.567053 3 C 0.776348 4 N -0.572351 5 C 0.613717 6 C 0.222118 7 C 0.442338 8 N -0.415487 9 C 0.349424 10 N -0.453471 11 C 0.209751 16 O -0.538484 17 C 0.231190 21 O -0.521017 Electronic spatial extent (au): = 2460.8743 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.0646 Y= 1.1781 Z= 0.5625 Tot= 3.3311 Quadrupole moment (field-independent basis, Debye-Ang): XX= -77.1077 YY= -80.9599 ZZ= -78.9466 XY= -2.4634 XZ= -3.4806 YZ= -1.9263 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8970 YY= -1.9552 ZZ= 0.0581 XY= -2.4634 XZ= -3.4806 YZ= -1.9263 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -79.6107 YYY= 7.2228 ZZZ= 1.7880 XYY= 28.0721 XXY= -6.1247 XXZ= 4.7365 XZZ= 5.6816 YZZ= -2.8996 YYZ= 2.1213 XYZ= -0.2204 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1815.7124 YYYY= -1226.7723 ZZZZ= -111.2157 XXXY= -23.7260 XXXZ= -31.8864 YYYX= 2.8813 YYYZ= -8.9859 ZZZX= -0.9273 ZZZY= 0.9161 XXYY= -451.2457 XXZZ= -318.2632 YYZZ= -221.9017 XXYZ= 1.8578 YYXZ= 0.0070 ZZXY= 3.6713 N-N= 9.426303891699D+02 E-N=-3.470613749523D+03 KE= 6.748912549788D+02 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 0.005255433 0.000843312 -0.023940493 2 7 -0.033063848 -0.007006204 0.022674430 3 6 0.005917022 -0.002668187 -0.004092509 4 7 -0.014885461 0.002852933 -0.006671598 5 6 0.034417186 -0.006740530 0.045871745 6 6 0.002567655 -0.028113807 -0.010978660 7 6 0.078678093 0.008444268 0.000907605 8 7 -0.077986223 0.017659077 -0.124271012 9 6 -0.043445373 0.013407066 0.035489563 10 7 0.001852187 0.018190123 -0.017949251 11 6 -0.014245661 0.004363011 0.039359944 12 1 0.011049757 0.000042974 -0.006047207 13 1 -0.002532772 0.008223516 -0.015471448 14 1 -0.002267951 -0.012484986 0.002589039 15 1 0.008678303 -0.013386765 0.004788601 16 8 0.016176014 -0.001822051 0.056996105 17 6 0.023290265 0.000366260 0.007608728 18 1 -0.010844215 -0.002758798 -0.016882418 19 1 -0.003743089 0.012031636 0.000563493 20 1 -0.008477302 -0.012518660 -0.001295995 21 8 0.020846385 0.001665198 -0.012702774 22 1 0.009480543 -0.000514164 0.014042734 23 1 -0.004203107 -0.011478988 0.005545002 24 1 -0.002513843 0.011403766 0.003866377 ------------------------------------------------------------------- Cartesian Forces: Max 0.124271012 RMS 0.025751177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.105659872 RMS 0.018552370 Search for a local minimum. Step number 1 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00923 0.01042 0.01183 0.01420 0.01491 Eigenvalues --- 0.01733 0.01813 0.01884 0.02195 0.02233 Eigenvalues --- 0.02433 0.02634 0.02703 0.03031 0.03515 Eigenvalues --- 0.07134 0.07330 0.07416 0.07460 0.07471 Eigenvalues --- 0.07642 0.15352 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16350 0.22268 0.22931 0.24367 Eigenvalues --- 0.24891 0.24921 0.24976 0.24992 0.24997 Eigenvalues --- 0.25000 0.31984 0.32063 0.32083 0.32096 Eigenvalues --- 0.32164 0.32185 0.32188 0.32337 0.32343 Eigenvalues --- 0.33321 0.37200 0.38357 0.39793 0.40530 Eigenvalues --- 0.42967 0.45113 0.45454 0.45993 0.47291 Eigenvalues --- 0.51957 0.53174 0.71145 0.74330 0.99976 Eigenvalues --- 1.00099 RFO step: Lambda=-8.27533148D-02 EMin= 9.22894216D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.754 Iteration 1 RMS(Cart)= 0.05264905 RMS(Int)= 0.00152048 Iteration 2 RMS(Cart)= 0.00242409 RMS(Int)= 0.00046505 Iteration 3 RMS(Cart)= 0.00000297 RMS(Int)= 0.00046504 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046504 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73849 0.00049 0.00000 0.00079 0.00079 2.73928 R2 2.10222 -0.01409 0.00000 -0.02615 -0.02615 2.07607 R3 2.10507 -0.01309 0.00000 -0.02438 -0.02438 2.08069 R4 2.10669 -0.01198 0.00000 -0.02236 -0.02236 2.08433 R5 2.61758 0.00971 0.00000 0.00974 0.00962 2.62720 R6 2.67453 -0.02016 0.00000 -0.03093 -0.03116 2.64337 R7 2.63797 0.01364 0.00000 0.01704 0.01716 2.65514 R8 2.28648 0.02443 0.00000 0.01701 0.01701 2.30350 R9 2.63398 0.01345 0.00000 0.01989 0.02012 2.65409 R10 2.75546 -0.00495 0.00000 -0.00820 -0.00820 2.74726 R11 2.56176 0.07962 0.00000 0.09955 0.09966 2.66142 R12 2.28599 0.05634 0.00000 0.03919 0.03919 2.32518 R13 2.53763 0.04543 0.00000 0.05720 0.05666 2.59429 R14 2.60654 0.02270 0.00000 0.02004 0.01975 2.62628 R15 2.39490 0.10566 0.00000 0.10129 0.10133 2.49623 R16 2.39331 0.05365 0.00000 0.05027 0.05071 2.44402 R17 2.60661 0.02720 0.00000 0.02703 0.02731 2.63391 R18 2.08492 -0.01346 0.00000 -0.02438 -0.02438 2.06054 R19 2.71836 0.01922 0.00000 0.03015 0.03015 2.74851 R20 2.10501 -0.01176 0.00000 -0.02191 -0.02191 2.08311 R21 2.10729 -0.01704 0.00000 -0.03185 -0.03185 2.07544 R22 2.10873 -0.01270 0.00000 -0.02379 -0.02379 2.08495 R23 2.10232 -0.01556 0.00000 -0.02887 -0.02887 2.07345 R24 2.10545 -0.01219 0.00000 -0.02272 -0.02272 2.08273 R25 2.10691 -0.01414 0.00000 -0.02641 -0.02641 2.08051 A1 1.95764 -0.01355 0.00000 -0.04228 -0.04231 1.91533 A2 1.92763 0.00045 0.00000 0.00125 0.00119 1.92882 A3 1.92501 0.00296 0.00000 0.00955 0.00956 1.93457 A4 1.87261 0.00631 0.00000 0.01890 0.01880 1.89141 A5 1.87844 0.00569 0.00000 0.01794 0.01798 1.89643 A6 1.90053 -0.00146 0.00000 -0.00411 -0.00412 1.89640 A7 2.10379 -0.01218 0.00000 -0.02327 -0.02311 2.08069 A8 2.12604 -0.00487 0.00000 -0.00682 -0.00667 2.11938 A9 2.05080 0.01702 0.00000 0.02985 0.02954 2.08034 A10 2.06359 0.00124 0.00000 -0.00665 -0.00661 2.05699 A11 2.11166 -0.00206 0.00000 0.00006 0.00003 2.11169 A12 2.10791 0.00081 0.00000 0.00657 0.00654 2.11445 A13 2.12350 0.02127 0.00000 0.04689 0.04728 2.17078 A14 2.06597 -0.01282 0.00000 -0.02839 -0.02859 2.03738 A15 2.09359 -0.00846 0.00000 -0.01852 -0.01872 2.07487 A16 2.09379 -0.04091 0.00000 -0.08533 -0.08490 2.00889 A17 2.12247 -0.00056 0.00000 -0.00498 -0.00519 2.11729 A18 2.06612 0.04146 0.00000 0.09029 0.09007 2.15620 A19 2.07375 0.01540 0.00000 0.05127 0.05168 2.12542 A20 2.28135 0.00054 0.00000 0.00479 0.00497 2.28633 A21 1.91756 -0.01584 0.00000 -0.05602 -0.05662 1.86094 A22 2.16044 -0.01406 0.00000 -0.03629 -0.03734 2.12310 A23 2.21212 -0.00467 0.00000 -0.01350 -0.01395 2.19817 A24 1.85937 0.02132 0.00000 0.07162 0.07105 1.93042 A25 1.93424 -0.04673 0.00000 -0.08021 -0.07969 1.85455 A26 1.94701 0.01728 0.00000 0.03084 0.03064 1.97765 A27 2.14475 -0.00205 0.00000 0.01065 0.00986 2.15461 A28 2.16006 -0.01262 0.00000 -0.02481 -0.02607 2.13399 A29 1.74506 0.02532 0.00000 0.04553 0.04486 1.78991 A30 2.12537 -0.00752 0.00000 0.00738 0.00596 2.13134 A31 2.07398 -0.00944 0.00000 0.00614 0.00509 2.07907 A32 1.92275 -0.00479 0.00000 -0.01365 -0.01365 1.90911 A33 1.94129 -0.00317 0.00000 -0.01011 -0.01012 1.93117 A34 1.93262 0.00268 0.00000 0.00733 0.00735 1.93997 A35 1.85890 0.00548 0.00000 0.01891 0.01889 1.87778 A36 1.89008 0.00146 0.00000 0.00502 0.00504 1.89512 A37 1.91614 -0.00148 0.00000 -0.00686 -0.00686 1.90928 A38 1.97976 -0.01822 0.00000 -0.05682 -0.05691 1.92285 A39 1.90725 0.00540 0.00000 0.01692 0.01698 1.92423 A40 1.93152 -0.00187 0.00000 -0.00571 -0.00586 1.92566 A41 1.87941 0.00625 0.00000 0.01919 0.01931 1.89872 A42 1.85925 0.01051 0.00000 0.03237 0.03208 1.89133 A43 1.90455 -0.00149 0.00000 -0.00414 -0.00414 1.90041 D1 -3.07591 0.00049 0.00000 0.00069 0.00070 -3.07521 D2 0.14432 0.00020 0.00000 0.00298 0.00285 0.14717 D3 -0.98795 -0.00016 0.00000 -0.00246 -0.00235 -0.99030 D4 2.23227 -0.00045 0.00000 -0.00017 -0.00020 2.23207 D5 1.11373 0.00023 0.00000 -0.00058 -0.00049 1.11324 D6 -1.94924 -0.00006 0.00000 0.00171 0.00167 -1.94757 D7 -3.07334 0.00222 0.00000 0.01250 0.01247 -3.06087 D8 0.06156 0.00147 0.00000 0.00816 0.00821 0.06977 D9 -0.00707 0.00160 0.00000 0.00881 0.00883 0.00176 D10 3.12783 0.00085 0.00000 0.00447 0.00458 3.13241 D11 3.04654 -0.00327 0.00000 -0.01982 -0.01932 3.02722 D12 -0.47999 0.01038 0.00000 0.07371 0.07302 -0.40697 D13 -0.01870 -0.00233 0.00000 -0.01535 -0.01490 -0.03360 D14 2.73795 0.01133 0.00000 0.07817 0.07744 2.81539 D15 0.02850 0.00036 0.00000 0.00085 0.00104 0.02954 D16 -3.12970 -0.00020 0.00000 -0.00153 -0.00143 -3.13113 D17 -3.10641 0.00112 0.00000 0.00520 0.00532 -3.10109 D18 0.01857 0.00056 0.00000 0.00283 0.00286 0.02143 D19 -0.02532 -0.00031 0.00000 -0.00230 -0.00219 -0.02751 D20 -3.12329 -0.00094 0.00000 -0.00384 -0.00400 -3.12730 D21 3.13314 0.00029 0.00000 0.00019 0.00040 3.13354 D22 0.03516 -0.00034 0.00000 -0.00135 -0.00141 0.03375 D23 2.98147 0.00022 0.00000 0.00166 0.00182 2.98329 D24 -1.20469 0.00002 0.00000 0.00070 0.00064 -1.20405 D25 0.89301 0.00046 0.00000 0.00283 0.00270 0.89570 D26 -0.17644 -0.00003 0.00000 -0.00002 0.00015 -0.17628 D27 1.92059 -0.00024 0.00000 -0.00099 -0.00103 1.91956 D28 -2.26490 0.00021 0.00000 0.00114 0.00103 -2.26387 D29 -0.00036 -0.00073 0.00000 -0.00485 -0.00514 -0.00550 D30 -2.96927 -0.00022 0.00000 -0.00062 -0.00067 -2.96994 D31 3.09901 -0.00109 0.00000 -0.00555 -0.00577 3.09324 D32 0.13010 -0.00057 0.00000 -0.00132 -0.00130 0.12880 D33 0.02256 0.00187 0.00000 0.01344 0.01334 0.03590 D34 -2.79976 -0.00603 0.00000 -0.05251 -0.05379 -2.85355 D35 3.02522 0.00232 0.00000 0.01346 0.01301 3.03823 D36 0.20289 -0.00557 0.00000 -0.05249 -0.05411 0.14878 D37 2.83357 0.00459 0.00000 0.03812 0.03800 2.87157 D38 0.50817 -0.00137 0.00000 -0.02302 -0.02347 0.48470 D39 -0.14725 0.00277 0.00000 0.03420 0.03422 -0.11303 D40 -2.47265 -0.00319 0.00000 -0.02695 -0.02725 -2.49990 D41 -2.98277 0.00166 0.00000 -0.00981 -0.01124 -2.99401 D42 -0.17278 0.00785 0.00000 0.05399 0.05491 -0.11787 D43 0.08056 -0.00696 0.00000 -0.03961 -0.03887 0.04169 D44 2.96443 0.00187 0.00000 0.02386 0.02579 2.99021 D45 0.04436 0.00097 0.00000 0.00244 0.00276 0.04713 D46 2.40074 0.00711 0.00000 0.06110 0.06154 2.46228 D47 -2.83683 -0.00985 0.00000 -0.06798 -0.06716 -2.90398 D48 -0.48045 -0.00371 0.00000 -0.00932 -0.00837 -0.48883 D49 3.10608 0.01037 0.00000 0.04170 0.04131 -3.13580 D50 -1.12000 0.01216 0.00000 0.05022 0.04986 -1.07014 D51 1.01568 0.00994 0.00000 0.03957 0.03921 1.05489 D52 0.92419 -0.01140 0.00000 -0.04698 -0.04663 0.87756 D53 2.98130 -0.00962 0.00000 -0.03846 -0.03807 2.94323 D54 -1.16621 -0.01184 0.00000 -0.04911 -0.04873 -1.21493 Item Value Threshold Converged? Maximum Force 0.105660 0.000450 NO RMS Force 0.018552 0.000300 NO Maximum Displacement 0.219008 0.001800 NO RMS Displacement 0.051706 0.001200 NO Predicted change in Energy=-4.453537D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006385 0.003120 0.019616 2 7 0 -0.007239 0.014304 1.469072 3 6 0 1.199595 0.000685 2.159128 4 7 0 1.153547 -0.088166 3.560596 5 6 0 -0.029318 -0.198359 4.309776 6 6 0 -1.218297 -0.181020 3.555112 7 6 0 -1.205066 -0.057882 2.187871 8 7 0 -2.399774 0.284638 1.740378 9 6 0 -3.194760 0.239565 2.759518 10 7 0 -2.547472 -0.086913 3.949950 11 6 0 -2.943640 0.583962 5.178119 12 1 0 -4.039164 0.529593 5.287699 13 1 0 -2.497790 0.088672 6.051112 14 1 0 -2.643727 1.645658 5.166397 15 1 0 -4.222788 0.602292 2.736373 16 8 0 -0.004798 -0.257668 5.538535 17 6 0 2.429013 -0.086957 4.258219 18 1 0 2.268535 0.002868 5.339918 19 1 0 2.974837 -1.023028 4.056863 20 1 0 3.045290 0.763178 3.927191 21 8 0 2.262818 0.052451 1.565209 22 1 0 -1.020654 0.084874 -0.361756 23 1 0 0.588944 0.853535 -0.367337 24 1 0 0.450925 -0.931611 -0.361465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.449563 0.000000 3 C 2.449748 1.390255 0.000000 4 N 3.723285 2.394242 1.405037 0.000000 5 C 4.295037 2.848738 2.484982 1.404486 0.000000 6 C 3.746129 2.419995 2.797854 2.373667 1.408365 7 C 2.484484 1.398810 2.405545 2.729166 2.429938 8 N 2.971510 2.422996 3.634754 4.009771 3.529044 9 C 4.220225 3.446199 4.441608 4.433611 3.551775 10 N 4.688050 3.552152 4.153941 3.721443 2.546173 11 C 5.970777 4.764870 5.159546 4.455903 3.139955 12 H 6.663057 5.577083 6.124728 5.507155 4.191075 13 H 6.531244 5.215693 5.368979 4.423369 3.034467 14 H 6.017506 4.825204 5.149828 4.472587 3.311999 15 H 5.062181 4.441017 5.486107 5.482796 4.549926 16 O 5.525088 4.078541 3.596901 2.298419 1.230433 17 C 4.882929 3.704715 2.434201 1.453786 2.461394 18 H 5.781257 4.490292 3.355602 2.101778 2.526225 19 H 5.115081 4.082339 2.793005 2.106501 3.125539 20 H 5.008170 3.990124 2.667215 2.106625 3.244093 21 O 2.735467 2.272412 1.218960 2.287318 3.584612 22 H 1.098607 2.093782 3.360274 4.487977 4.783950 23 H 1.101051 2.105265 2.735557 4.078509 4.833644 24 H 1.102978 2.110814 2.789815 4.072793 4.752766 6 7 8 9 10 6 C 0.000000 7 C 1.372839 0.000000 8 N 2.214945 1.320946 0.000000 9 C 2.171697 2.091444 1.293322 0.000000 10 N 1.389769 2.215360 2.245456 1.393807 0.000000 11 C 2.489209 3.517981 3.493344 2.455871 1.454449 12 H 3.385870 4.241011 3.915494 2.681200 2.096377 13 H 2.817774 4.076425 4.316299 3.367956 2.109071 14 H 2.822206 3.720674 3.694522 2.841444 2.119154 15 H 3.211055 3.137408 2.101497 1.090389 2.180471 16 O 2.326462 3.564759 4.522831 4.259816 3.002991 17 C 3.715654 4.182549 5.458460 5.829198 4.986024 18 H 3.921396 4.690948 5.901626 6.046659 5.013382 19 H 4.306171 4.679340 5.996877 6.429711 5.602111 20 H 4.382708 4.665286 5.887263 6.369918 5.657045 21 O 4.016514 3.525067 4.671655 5.589861 5.370782 22 H 3.930854 2.560270 2.522071 3.806969 4.577280 23 H 4.440949 3.252420 3.701154 4.946776 5.418534 24 H 4.323107 3.163039 3.744794 4.939960 5.319041 11 12 13 14 15 11 C 0.000000 12 H 1.102332 0.000000 13 H 1.098276 1.775681 0.000000 14 H 1.103306 1.790966 1.796726 0.000000 15 H 2.756570 2.558958 3.771858 3.080107 0.000000 16 O 3.078155 4.118108 2.568598 3.274918 5.136446 17 C 5.491972 6.578547 5.245827 5.436860 6.858392 18 H 5.246963 6.329868 4.819856 5.182585 7.019617 19 H 6.234421 7.288470 5.929802 6.318324 7.496077 20 H 6.120802 7.217689 5.974255 5.888915 7.366742 21 O 6.359467 7.334819 6.541255 6.291347 6.613398 22 H 5.885336 6.420710 6.580791 5.969161 4.485508 23 H 6.580570 7.314626 7.163059 6.457541 5.731396 24 H 6.671358 7.362680 7.131411 6.839331 5.813178 16 17 18 19 20 16 O 0.000000 17 C 2.755320 0.000000 18 H 2.296817 1.097222 0.000000 19 H 3.414579 1.102133 1.788171 0.000000 20 H 3.597442 1.100957 1.782475 1.792292 0.000000 21 O 4.585364 2.701732 3.775038 2.805702 2.587731 22 H 5.996893 5.768352 6.582899 6.059339 5.948702 23 H 6.038760 5.066177 6.009777 5.365401 4.948209 24 H 5.955827 5.095856 6.056626 5.089215 5.291087 21 22 23 24 21 O 0.000000 22 H 3.807287 0.000000 23 H 2.679240 1.783725 0.000000 24 H 2.821951 1.788515 1.790484 0.000000 Stoichiometry C8H10N4O2 Framework group C1[X(C8H10N4O2)] Deg. of freedom 66 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 1.566914 2.615889 -0.043302 2 7 0 0.992969 1.285143 -0.012705 3 6 0 1.837173 0.183866 0.072824 4 7 0 1.258248 -1.094320 0.000591 5 6 0 -0.112877 -1.334451 -0.186314 6 6 0 -0.915896 -0.180317 -0.267723 7 6 0 -0.382558 1.080366 -0.163248 8 7 0 -1.330111 1.967017 0.083509 9 6 0 -2.452912 1.331407 -0.005928 10 7 0 -2.297394 -0.028919 -0.266744 11 6 0 -3.179140 -0.980944 0.390214 12 1 0 -4.225997 -0.662629 0.256416 13 1 0 -3.075536 -1.978082 -0.058331 14 1 0 -2.965414 -1.041360 1.470933 15 1 0 -3.412545 1.763487 0.279309 16 8 0 -0.561924 -2.479320 -0.226300 17 6 0 2.161736 -2.228371 0.106095 18 1 0 1.590005 -3.160240 0.199044 19 1 0 2.800621 -2.291744 -0.789732 20 1 0 2.803335 -2.124936 0.994778 21 8 0 3.041839 0.324452 0.194799 22 1 0 0.764428 3.366191 -0.043218 23 1 0 2.199109 2.783878 0.842375 24 1 0 2.182058 2.757266 -0.947829 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0710156 0.7140571 0.4370950 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 932.9700839767 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 230 RedAO= T EigKep= 7.92D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/254260/Gau-26211.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999856 0.002215 0.000805 -0.016797 Ang= 1.94 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -680.355819004 A.U. after 14 cycles NFock= 14 Conv=0.40D-08 -V/T= 2.0089 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 0.002027693 0.001580798 -0.015604862 2 7 -0.018347795 -0.005992770 0.014451277 3 6 0.005009146 -0.003197820 -0.003055311 4 7 -0.011963696 0.001223261 -0.008559317 5 6 0.009144852 -0.003582255 0.030761998 6 6 0.000257494 -0.011939148 -0.011787509 7 6 0.043414671 0.014429692 0.007973279 8 7 -0.026764269 -0.005029026 -0.049073229 9 6 -0.012086403 0.005225570 0.028971092 10 7 -0.004068116 0.021934762 -0.019191578 11 6 -0.010439419 -0.002485356 0.019918206 12 1 0.004953182 0.000035082 -0.002992414 13 1 0.001041371 0.002698031 -0.006266179 14 1 0.000043937 -0.005481633 0.000275230 15 1 0.002746321 -0.008090493 0.002616237 16 8 0.002722680 -0.000582020 0.006131329 17 6 0.014654403 0.001038842 0.006011402 18 1 -0.005470085 -0.001618067 -0.006772359 19 1 -0.001515635 0.005103506 -0.000420712 20 1 -0.003459743 -0.005569070 -0.001405956 21 8 0.005967064 0.000621092 -0.003379483 22 1 0.003702705 -0.000278815 0.006213788 23 1 -0.001174487 -0.004954152 0.002848255 24 1 -0.000395871 0.004909989 0.002336816 ------------------------------------------------------------------- Cartesian Forces: Max 0.049073229 RMS 0.012314884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038787145 RMS 0.006573928 Search for a local minimum. Step number 2 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.17D-02 DEPred=-4.45D-02 R= 9.36D-01 TightC=F SS= 1.41D+00 RLast= 3.71D-01 DXNew= 5.0454D-01 1.1119D+00 Trust test= 9.36D-01 RLast= 3.71D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00923 0.01042 0.01183 0.01432 0.01500 Eigenvalues --- 0.01732 0.01811 0.01874 0.02189 0.02251 Eigenvalues --- 0.02437 0.02578 0.02653 0.03016 0.03244 Eigenvalues --- 0.07449 0.07455 0.07458 0.07488 0.07581 Eigenvalues --- 0.07720 0.15621 0.15876 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16073 0.17355 0.22382 0.23472 0.24407 Eigenvalues --- 0.24819 0.24914 0.24933 0.24996 0.24998 Eigenvalues --- 0.27536 0.31858 0.32018 0.32087 0.32099 Eigenvalues --- 0.32137 0.32172 0.32188 0.32319 0.32340 Eigenvalues --- 0.33296 0.37282 0.38333 0.39618 0.40486 Eigenvalues --- 0.42392 0.45124 0.45514 0.46391 0.47298 Eigenvalues --- 0.52768 0.56563 0.66593 0.74486 0.99905 Eigenvalues --- 1.02506 RFO step: Lambda=-1.69305817D-02 EMin= 9.22890898D-03 Quartic linear search produced a step of 0.65456. Iteration 1 RMS(Cart)= 0.07738782 RMS(Int)= 0.00735381 Iteration 2 RMS(Cart)= 0.00968931 RMS(Int)= 0.00272592 Iteration 3 RMS(Cart)= 0.00009207 RMS(Int)= 0.00272501 Iteration 4 RMS(Cart)= 0.00000044 RMS(Int)= 0.00272501 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73928 0.00424 0.00051 0.01635 0.01686 2.75614 R2 2.07607 -0.00564 -0.01712 -0.00333 -0.02044 2.05562 R3 2.08069 -0.00545 -0.01596 -0.00413 -0.02010 2.06059 R4 2.08433 -0.00513 -0.01464 -0.00445 -0.01908 2.06524 R5 2.62720 0.00166 0.00630 -0.00448 0.00136 2.62856 R6 2.64337 -0.01249 -0.02040 -0.02064 -0.04031 2.60306 R7 2.65514 0.00298 0.01123 -0.00343 0.00660 2.66174 R8 2.30350 0.00688 0.01114 -0.00349 0.00764 2.31114 R9 2.65409 0.00679 0.01317 0.00813 0.02053 2.67462 R10 2.74726 0.00245 -0.00537 0.01741 0.01204 2.75930 R11 2.66142 0.02174 0.06524 -0.02201 0.04379 2.70521 R12 2.32518 0.00621 0.02565 -0.02333 0.00232 2.32750 R13 2.59429 0.00811 0.03709 -0.02532 0.01165 2.60594 R14 2.62628 0.00874 0.01293 -0.00329 0.01069 2.63698 R15 2.49623 0.03879 0.06632 0.00313 0.06762 2.56385 R16 2.44402 0.02620 0.03319 0.01494 0.04838 2.49240 R17 2.63391 -0.00498 0.01787 -0.05006 -0.03039 2.60352 R18 2.06054 -0.00534 -0.01596 -0.00282 -0.01878 2.04176 R19 2.74851 0.00802 0.01973 0.00461 0.02434 2.77285 R20 2.08311 -0.00522 -0.01434 -0.00526 -0.01959 2.06351 R21 2.07544 -0.00578 -0.02085 0.00091 -0.01994 2.05551 R22 2.08495 -0.00526 -0.01557 -0.00391 -0.01948 2.06547 R23 2.07345 -0.00601 -0.01890 -0.00265 -0.02155 2.05189 R24 2.08273 -0.00501 -0.01487 -0.00353 -0.01840 2.06433 R25 2.08051 -0.00581 -0.01729 -0.00412 -0.02140 2.05910 A1 1.91533 -0.00597 -0.02770 -0.01213 -0.03996 1.87537 A2 1.92882 -0.00045 0.00078 -0.00618 -0.00552 1.92330 A3 1.93457 0.00025 0.00626 -0.00757 -0.00136 1.93321 A4 1.89141 0.00345 0.01231 0.01473 0.02683 1.91824 A5 1.89643 0.00325 0.01177 0.01412 0.02585 1.92227 A6 1.89640 -0.00032 -0.00270 -0.00200 -0.00474 1.89166 A7 2.08069 -0.00546 -0.01513 -0.00551 -0.02158 2.05911 A8 2.11938 0.00079 -0.00436 0.01696 0.01171 2.13109 A9 2.08034 0.00466 0.01934 -0.01159 0.00956 2.08989 A10 2.05699 -0.00208 -0.00432 -0.01136 -0.01583 2.04116 A11 2.11169 0.00098 0.00002 0.00835 0.00842 2.12011 A12 2.11445 0.00110 0.00428 0.00313 0.00746 2.12191 A13 2.17078 0.00889 0.03095 0.01347 0.04412 2.21490 A14 2.03738 -0.00614 -0.01871 -0.01253 -0.03111 2.00627 A15 2.07487 -0.00275 -0.01225 -0.00107 -0.01320 2.06167 A16 2.00889 -0.01567 -0.05557 -0.01349 -0.06787 1.94102 A17 2.11729 0.00488 -0.00339 0.03284 0.02864 2.14592 A18 2.15620 0.01082 0.05896 -0.01819 0.03998 2.19617 A19 2.12542 0.00493 0.03383 -0.00311 0.03258 2.15801 A20 2.28633 -0.00460 0.00325 -0.01142 -0.01146 2.27486 A21 1.86094 -0.00017 -0.03706 0.01892 -0.01731 1.84363 A22 2.12310 -0.00077 -0.02444 0.02525 -0.00418 2.11892 A23 2.19817 0.00066 -0.00913 0.03206 0.01301 2.21118 A24 1.93042 0.00183 0.04651 -0.01438 0.02207 1.95249 A25 1.85455 -0.01527 -0.05216 0.01081 -0.03930 1.81525 A26 1.97765 0.00631 0.02006 -0.00419 0.01224 1.98990 A27 2.15461 0.00094 0.00646 0.03403 0.03038 2.18499 A28 2.13399 -0.00597 -0.01706 0.00083 -0.02605 2.10795 A29 1.78991 0.00806 0.02936 0.00612 0.03108 1.82099 A30 2.13134 -0.00252 0.00390 0.04256 0.03340 2.16474 A31 2.07907 0.00015 0.00333 0.07239 0.06633 2.14540 A32 1.90911 -0.00197 -0.00893 0.00066 -0.00829 1.90082 A33 1.93117 -0.00319 -0.00662 -0.02132 -0.02817 1.90300 A34 1.93997 -0.00006 0.00481 -0.01127 -0.00666 1.93331 A35 1.87778 0.00375 0.01236 0.02323 0.03555 1.91334 A36 1.89512 0.00160 0.00330 0.01329 0.01659 1.91171 A37 1.90928 0.00008 -0.00449 -0.00279 -0.00768 1.90159 A38 1.92285 -0.00864 -0.03725 -0.02270 -0.06017 1.86268 A39 1.92423 0.00184 0.01112 -0.00119 0.00995 1.93418 A40 1.92566 -0.00126 -0.00383 -0.00535 -0.00941 1.91625 A41 1.89872 0.00334 0.01264 0.01112 0.02381 1.92252 A42 1.89133 0.00556 0.02100 0.02328 0.04380 1.93513 A43 1.90041 -0.00065 -0.00271 -0.00434 -0.00704 1.89338 D1 -3.07521 0.00011 0.00046 -0.00115 -0.00074 -3.07595 D2 0.14717 0.00002 0.00187 0.00148 0.00327 0.15044 D3 -0.99030 0.00032 -0.00154 0.00554 0.00407 -0.98623 D4 2.23207 0.00023 -0.00013 0.00816 0.00809 2.24016 D5 1.11324 -0.00023 -0.00032 -0.00606 -0.00637 1.10687 D6 -1.94757 -0.00032 0.00109 -0.00344 -0.00236 -1.94993 D7 -3.06087 0.00062 0.00816 -0.00480 0.00368 -3.05719 D8 0.06977 0.00059 0.00537 0.00791 0.01348 0.08325 D9 0.00176 0.00054 0.00578 -0.00603 -0.00009 0.00167 D10 3.13241 0.00051 0.00300 0.00668 0.00971 -3.14107 D11 3.02722 -0.00154 -0.01265 -0.01742 -0.02928 2.99794 D12 -0.40697 0.00655 0.04779 0.17564 0.22318 -0.18379 D13 -0.03360 -0.00118 -0.00975 -0.01508 -0.02380 -0.05740 D14 2.81539 0.00692 0.05069 0.17799 0.22867 3.04405 D15 0.02954 0.00040 0.00068 0.01335 0.01404 0.04358 D16 -3.13113 0.00000 -0.00094 0.00519 0.00418 -3.12695 D17 -3.10109 0.00043 0.00349 0.00058 0.00423 -3.09686 D18 0.02143 0.00003 0.00187 -0.00757 -0.00564 0.01579 D19 -0.02751 -0.00017 -0.00143 -0.00001 -0.00156 -0.02907 D20 -3.12730 -0.00106 -0.00262 -0.02932 -0.03173 3.12416 D21 3.13354 0.00027 0.00026 0.00842 0.00874 -3.14091 D22 0.03375 -0.00062 -0.00092 -0.02089 -0.02143 0.01232 D23 2.98329 0.00050 0.00119 0.01330 0.01454 2.99783 D24 -1.20405 0.00031 0.00042 0.01185 0.01208 -1.19197 D25 0.89570 -0.00012 0.00177 0.00223 0.00362 0.89932 D26 -0.17628 0.00026 0.00010 0.00579 0.00628 -0.17001 D27 1.91956 0.00007 -0.00067 0.00433 0.00382 1.92338 D28 -2.26387 -0.00036 0.00068 -0.00529 -0.00465 -2.26851 D29 -0.00550 -0.00062 -0.00336 -0.02127 -0.02466 -0.03017 D30 -2.96994 -0.00202 -0.00044 -0.05988 -0.05929 -3.02923 D31 3.09324 0.00011 -0.00378 0.01015 0.00614 3.09938 D32 0.12880 -0.00130 -0.00085 -0.02846 -0.02849 0.10031 D33 0.03590 0.00126 0.00873 0.02984 0.03842 0.07432 D34 -2.85355 -0.00561 -0.03521 -0.14265 -0.17904 -3.03259 D35 3.03823 0.00181 0.00852 0.05788 0.06502 3.10325 D36 0.14878 -0.00506 -0.03542 -0.11460 -0.15244 -0.00366 D37 2.87157 0.00385 0.02487 0.08849 0.11185 2.98343 D38 0.48470 -0.00317 -0.01536 -0.07245 -0.08702 0.39768 D39 -0.11303 0.00211 0.02240 0.05556 0.07796 -0.03506 D40 -2.49990 -0.00491 -0.01784 -0.10539 -0.12091 -2.62081 D41 -2.99401 -0.00125 -0.00736 -0.05686 -0.06828 -3.06229 D42 -0.11787 0.00574 0.03594 0.12308 0.16026 0.04239 D43 0.04169 -0.00397 -0.02545 -0.08533 -0.10954 -0.06785 D44 2.99021 0.00264 0.01688 0.08721 0.11199 3.10221 D45 0.04713 0.00051 0.00181 0.01596 0.01942 0.06655 D46 2.46228 0.00567 0.04028 0.15592 0.19789 2.66017 D47 -2.90398 -0.00685 -0.04396 -0.15844 -0.19813 -3.10212 D48 -0.48883 -0.00169 -0.00548 -0.01848 -0.01966 -0.50849 D49 -3.13580 0.00530 0.02704 0.08303 0.11112 -3.02468 D50 -1.07014 0.00676 0.03264 0.09908 0.13264 -0.93749 D51 1.05489 0.00463 0.02566 0.07317 0.10006 1.15495 D52 0.87756 -0.00562 -0.03052 -0.07420 -0.10581 0.77175 D53 2.94323 -0.00416 -0.02492 -0.05815 -0.08429 2.85894 D54 -1.21493 -0.00629 -0.03190 -0.08406 -0.11686 -1.33180 Item Value Threshold Converged? Maximum Force 0.038787 0.000450 NO RMS Force 0.006574 0.000300 NO Maximum Displacement 0.337430 0.001800 NO RMS Displacement 0.076123 0.001200 NO Predicted change in Energy=-1.419121D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029347 0.005962 0.016533 2 7 0 0.000673 0.054571 1.473928 3 6 0 1.212714 -0.012791 2.153064 4 7 0 1.154236 -0.069809 3.559226 5 6 0 -0.011764 -0.115297 4.360216 6 6 0 -1.194927 -0.057849 3.556399 7 6 0 -1.180283 0.064799 2.182937 8 7 0 -2.428017 0.232420 1.677188 9 6 0 -3.202918 0.266485 2.743922 10 7 0 -2.535852 0.044510 3.928773 11 6 0 -2.992137 0.585214 5.214270 12 1 0 -4.071428 0.440781 5.295847 13 1 0 -2.490548 0.054512 6.020441 14 1 0 -2.759103 1.650289 5.291429 15 1 0 -4.271803 0.423731 2.732307 16 8 0 0.022149 -0.182199 5.589591 17 6 0 2.451203 -0.120059 4.228115 18 1 0 2.258892 -0.011447 5.291231 19 1 0 2.952887 -1.070327 4.031561 20 1 0 3.085752 0.687380 3.863855 21 8 0 2.279755 -0.023226 1.555524 22 1 0 -0.991762 0.138057 -0.334423 23 1 0 0.662347 0.803166 -0.374349 24 1 0 0.425989 -0.951084 -0.331494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.458487 0.000000 3 C 2.442432 1.390974 0.000000 4 N 3.717767 2.386347 1.408532 0.000000 5 C 4.345570 2.891309 2.526138 1.415348 0.000000 6 C 3.746141 2.403910 2.787134 2.349195 1.431536 7 C 2.481929 1.377482 2.394441 2.713351 2.477583 8 N 2.974508 2.443661 3.679879 4.057826 3.627371 9 C 4.237224 3.452649 4.463733 4.445515 3.597447 10 N 4.678393 3.529919 4.148273 3.710308 2.565677 11 C 6.039981 4.819612 5.235396 4.512276 3.178482 12 H 6.698998 5.598056 6.164817 5.530291 4.203034 13 H 6.511463 5.184300 5.354931 4.399714 2.988235 14 H 6.189006 4.973530 5.328274 4.612319 3.395927 15 H 5.103906 4.469211 5.532269 5.510833 4.592229 16 O 5.576238 4.122524 3.640860 2.327366 1.231661 17 C 4.859906 3.690683 2.418925 1.460158 2.466512 18 H 5.726570 4.435732 3.307957 2.055118 2.456309 19 H 5.081922 4.064782 2.770440 2.111701 3.131973 20 H 4.960628 3.953469 2.631600 2.096875 3.238097 21 O 2.726477 2.281869 1.223004 2.298648 3.622959 22 H 1.087788 2.064468 3.327170 4.450732 4.802522 23 H 1.090417 2.101031 2.712288 4.059194 4.869713 24 H 1.092879 2.109924 2.769902 4.055205 4.785635 6 7 8 9 10 6 C 0.000000 7 C 1.379006 0.000000 8 N 2.266319 1.356731 0.000000 9 C 2.190283 2.108656 1.318921 0.000000 10 N 1.395428 2.210412 2.261985 1.377724 0.000000 11 C 2.528247 3.569682 3.599117 2.499727 1.467331 12 H 3.398318 4.265007 3.979812 2.701298 2.093780 13 H 2.786173 4.055039 4.347345 3.359759 2.092182 14 H 2.893909 3.830036 3.896500 2.932862 2.117829 15 H 3.221524 3.160401 2.132937 1.080452 2.142164 16 O 2.372889 3.621069 4.634880 4.324373 3.058280 17 C 3.708010 4.171885 5.517088 5.858441 4.998741 18 H 3.865315 4.636295 5.923503 6.033025 4.984876 19 H 4.295958 4.667872 6.016175 6.429543 5.601757 20 H 4.355928 4.627326 5.948962 6.401466 5.658615 21 O 4.009752 3.517564 4.716278 5.617466 5.369075 22 H 3.901045 2.525471 2.473522 3.792349 4.535174 23 H 4.431884 3.237311 3.752986 4.995189 5.414877 24 H 4.305920 3.151903 3.685218 4.910155 5.283331 11 12 13 14 15 11 C 0.000000 12 H 1.091963 0.000000 13 H 1.087727 1.781410 0.000000 14 H 1.092997 1.784692 1.774848 0.000000 15 H 2.797099 2.571416 3.757795 3.215869 0.000000 16 O 3.133003 4.151115 2.560334 3.343991 5.193192 17 C 5.576726 6.633197 5.259640 5.604646 6.908832 18 H 5.285380 6.346454 4.805547 5.285985 7.027620 19 H 6.283545 7.295400 5.903549 6.451035 7.491090 20 H 6.226941 7.303193 6.012196 6.093233 7.448726 21 O 6.445888 7.385312 6.534318 6.492128 6.671394 22 H 5.915188 6.424634 6.529750 6.087738 4.499456 23 H 6.680974 7.395341 7.169000 6.672704 5.843039 24 H 6.693228 7.336962 7.061479 6.966291 5.774620 16 17 18 19 20 16 O 0.000000 17 C 2.785280 0.000000 18 H 2.263006 1.085816 0.000000 19 H 3.435907 1.092396 1.785952 0.000000 20 H 3.622153 1.089631 1.791495 1.770681 0.000000 21 O 4.625554 2.679834 3.735783 2.771333 2.546171 22 H 6.018680 5.721659 6.499006 6.006851 5.878215 23 H 6.078599 5.023447 5.942335 5.307409 4.883510 24 H 5.984439 5.057877 5.988111 5.043380 5.230665 21 22 23 24 21 O 0.000000 22 H 3.781631 0.000000 23 H 2.650159 1.783266 0.000000 24 H 2.803249 1.787807 1.770619 0.000000 Stoichiometry C8H10N4O2 Framework group C1[X(C8H10N4O2)] Deg. of freedom 66 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 1.592285 2.606920 -0.027787 2 7 0 0.994879 1.277406 0.024016 3 6 0 1.848202 0.179532 0.060359 4 7 0 1.251313 -1.095040 0.004223 5 6 0 -0.127556 -1.382397 -0.134913 6 6 0 -0.905079 -0.181236 -0.179225 7 6 0 -0.366089 1.082575 -0.061202 8 7 0 -1.327213 2.038191 0.000081 9 6 0 -2.456480 1.357296 -0.026205 10 7 0 -2.288751 -0.000662 -0.187263 11 6 0 -3.248728 -0.988344 0.318690 12 1 0 -4.260465 -0.650242 0.085326 13 1 0 -3.062297 -1.944465 -0.165279 14 1 0 -3.144790 -1.111420 1.399750 15 1 0 -3.445027 1.788062 0.041562 16 8 0 -0.570054 -2.530309 -0.193913 17 6 0 2.185306 -2.215784 0.064640 18 1 0 1.586684 -3.116533 0.161076 19 1 0 2.793727 -2.263453 -0.841385 20 1 0 2.849049 -2.097219 0.920608 21 8 0 3.061209 0.315849 0.136339 22 1 0 0.781607 3.330818 0.017551 23 1 0 2.265740 2.750239 0.817747 24 1 0 2.163760 2.739251 -0.949898 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0598925 0.7061706 0.4299494 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 928.5141108549 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 230 RedAO= T EigKep= 7.55D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/254260/Gau-26211.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000049 0.000682 0.001957 Ang= -0.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -680.371385210 A.U. after 14 cycles NFock= 14 Conv=0.51D-08 -V/T= 2.0092 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.001257178 0.002234795 -0.002288255 2 7 -0.001383274 -0.003035960 0.000793526 3 6 0.000221908 -0.000875788 0.000478073 4 7 0.000099877 -0.000310154 -0.002677796 5 6 -0.001662427 -0.001400287 0.005123597 6 6 -0.002945675 0.003158408 0.000980034 7 6 0.007256747 -0.002361048 0.002717932 8 7 -0.003853324 0.001624497 -0.007201261 9 6 0.002873529 -0.007640762 0.012028798 10 7 -0.002034932 0.016696502 -0.010458899 11 6 -0.001317397 -0.008215774 0.001659834 12 1 -0.000640409 -0.000139312 -0.000605899 13 1 0.001161769 -0.000447937 0.000786301 14 1 0.000540359 0.001007123 -0.000424975 15 1 -0.001479459 -0.000080323 -0.001000656 16 8 0.002542208 0.000332631 -0.004254040 17 6 0.001058489 0.000592899 0.002406423 18 1 0.000847876 -0.000234510 0.002345236 19 1 0.000151098 -0.000917162 -0.000562878 20 1 0.000646619 0.000840728 -0.000492359 21 8 -0.000974819 -0.000473543 0.000819907 22 1 -0.001208963 -0.000280622 -0.000913585 23 1 0.001025130 0.000828951 0.000287361 24 1 0.000332246 -0.000903354 0.000453582 ------------------------------------------------------------------- Cartesian Forces: Max 0.016696502 RMS 0.003629834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007315415 RMS 0.001622797 Search for a local minimum. Step number 3 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.56D-02 DEPred=-1.42D-02 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 6.86D-01 DXNew= 8.4853D-01 2.0591D+00 Trust test= 1.10D+00 RLast= 6.86D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00923 0.01042 0.01183 0.01435 0.01505 Eigenvalues --- 0.01711 0.01809 0.01856 0.02002 0.02242 Eigenvalues --- 0.02257 0.02444 0.02560 0.02603 0.03251 Eigenvalues --- 0.07521 0.07544 0.07653 0.07820 0.07831 Eigenvalues --- 0.07847 0.15704 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16020 Eigenvalues --- 0.16281 0.19726 0.22736 0.24292 0.24782 Eigenvalues --- 0.24911 0.24936 0.24988 0.24998 0.25291 Eigenvalues --- 0.26833 0.31947 0.32027 0.32082 0.32096 Eigenvalues --- 0.32142 0.32173 0.32190 0.32337 0.32418 Eigenvalues --- 0.33330 0.37238 0.38196 0.39677 0.40446 Eigenvalues --- 0.41965 0.45018 0.45619 0.46644 0.47265 Eigenvalues --- 0.52242 0.56408 0.65173 0.74427 0.99935 Eigenvalues --- 1.02818 RFO step: Lambda=-4.07075200D-03 EMin= 9.22595636D-03 Quartic linear search produced a step of 0.19790. Iteration 1 RMS(Cart)= 0.06367162 RMS(Int)= 0.00301496 Iteration 2 RMS(Cart)= 0.00512812 RMS(Int)= 0.00140794 Iteration 3 RMS(Cart)= 0.00001277 RMS(Int)= 0.00140791 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00140791 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75614 0.00237 0.00334 0.00608 0.00941 2.76555 R2 2.05562 0.00140 -0.00405 0.00659 0.00255 2.05817 R3 2.06059 0.00110 -0.00398 0.00550 0.00152 2.06211 R4 2.06524 0.00077 -0.00378 0.00423 0.00046 2.06570 R5 2.62856 0.00147 0.00027 0.00383 0.00374 2.63230 R6 2.60306 -0.00130 -0.00798 -0.00063 -0.00839 2.59467 R7 2.66174 0.00007 0.00131 0.00007 0.00080 2.66254 R8 2.31114 -0.00125 0.00151 -0.00214 -0.00062 2.31052 R9 2.67462 0.00049 0.00406 -0.00023 0.00357 2.67820 R10 2.75930 0.00409 0.00238 0.01207 0.01445 2.77375 R11 2.70521 0.00277 0.00867 0.00203 0.01109 2.71631 R12 2.32750 -0.00419 0.00046 -0.00545 -0.00499 2.32251 R13 2.60594 -0.00035 0.00231 -0.00120 0.00131 2.60725 R14 2.63698 -0.00005 0.00212 -0.00516 -0.00164 2.63534 R15 2.56385 0.00485 0.01338 0.00505 0.01684 2.58069 R16 2.49240 0.00400 0.00957 0.00359 0.01259 2.50499 R17 2.60352 -0.00732 -0.00601 -0.01905 -0.02396 2.57956 R18 2.04176 0.00146 -0.00372 0.00656 0.00284 2.04460 R19 2.77285 -0.00155 0.00482 -0.00643 -0.00161 2.77124 R20 2.06351 0.00061 -0.00388 0.00367 -0.00021 2.06330 R21 2.05551 0.00134 -0.00395 0.00640 0.00246 2.05796 R22 2.06547 0.00107 -0.00386 0.00537 0.00152 2.06698 R23 2.05189 0.00212 -0.00427 0.00932 0.00505 2.05694 R24 2.06433 0.00097 -0.00364 0.00491 0.00127 2.06560 R25 2.05910 0.00116 -0.00424 0.00586 0.00162 2.06072 A1 1.87537 0.00121 -0.00791 0.01313 0.00521 1.88058 A2 1.92330 -0.00097 -0.00109 -0.00666 -0.00781 1.91549 A3 1.93321 -0.00122 -0.00027 -0.01015 -0.01046 1.92275 A4 1.91824 0.00038 0.00531 0.00386 0.00915 1.92738 A5 1.92227 -0.00004 0.00511 -0.00212 0.00299 1.92526 A6 1.89166 0.00063 -0.00094 0.00195 0.00092 1.89258 A7 2.05911 0.00067 -0.00427 0.00544 0.00086 2.05997 A8 2.13109 0.00003 0.00232 -0.00009 0.00189 2.13298 A9 2.08989 -0.00068 0.00189 -0.00380 -0.00144 2.08846 A10 2.04116 0.00089 -0.00313 0.00619 0.00277 2.04392 A11 2.12011 -0.00014 0.00167 -0.00170 0.00010 2.12021 A12 2.12191 -0.00075 0.00148 -0.00448 -0.00288 2.11904 A13 2.21490 -0.00090 0.00873 -0.00733 0.00132 2.21622 A14 2.00627 0.00166 -0.00616 0.00994 0.00382 2.01009 A15 2.06167 -0.00077 -0.00261 -0.00271 -0.00529 2.05638 A16 1.94102 0.00042 -0.01343 0.00533 -0.00735 1.93368 A17 2.14592 -0.00330 0.00567 -0.01650 -0.01137 2.13456 A18 2.19617 0.00288 0.00791 0.01135 0.01873 2.21490 A19 2.15801 -0.00106 0.00645 -0.00207 0.00365 2.16166 A20 2.27486 0.00067 -0.00227 0.01366 0.00831 2.28317 A21 1.84363 0.00060 -0.00343 -0.00441 -0.00644 1.83719 A22 2.11892 0.00136 -0.00083 0.00305 0.00173 2.12065 A23 2.21118 -0.00011 0.00257 -0.00189 -0.00204 2.20913 A24 1.95249 -0.00123 0.00437 -0.00123 0.00089 1.95338 A25 1.81525 -0.00257 -0.00778 -0.00022 -0.00808 1.80717 A26 1.98990 0.00192 0.00242 -0.00156 0.00165 1.99154 A27 2.18499 -0.00196 0.00601 -0.00815 -0.00500 2.17999 A28 2.10795 0.00003 -0.00515 0.01004 0.00213 2.11008 A29 1.82099 0.00138 0.00615 0.01096 0.01380 1.83479 A30 2.16474 -0.00099 0.00661 0.02441 0.02136 2.18610 A31 2.14540 0.00169 0.01313 0.03939 0.04460 2.19000 A32 1.90082 -0.00061 -0.00164 -0.00320 -0.00486 1.89596 A33 1.90300 -0.00011 -0.00558 0.00177 -0.00387 1.89913 A34 1.93331 -0.00081 -0.00132 -0.00642 -0.00782 1.92550 A35 1.91334 0.00074 0.00704 0.00498 0.01201 1.92535 A36 1.91171 0.00056 0.00328 0.00188 0.00513 1.91684 A37 1.90159 0.00024 -0.00152 0.00111 -0.00053 1.90107 A38 1.86268 0.00217 -0.01191 0.02178 0.00984 1.87252 A39 1.93418 -0.00112 0.00197 -0.01029 -0.00834 1.92584 A40 1.91625 -0.00028 -0.00186 -0.00167 -0.00359 1.91266 A41 1.92252 -0.00050 0.00471 -0.00478 -0.00006 1.92247 A42 1.93513 -0.00041 0.00867 -0.00317 0.00543 1.94056 A43 1.89338 0.00014 -0.00139 -0.00185 -0.00329 1.89009 D1 -3.07595 -0.00011 -0.00015 0.00541 0.00533 -3.07062 D2 0.15044 -0.00036 0.00065 -0.01558 -0.01501 0.13542 D3 -0.98623 0.00052 0.00081 0.01418 0.01503 -0.97120 D4 2.24016 0.00027 0.00160 -0.00681 -0.00531 2.23485 D5 1.10687 -0.00011 -0.00126 0.00576 0.00461 1.11148 D6 -1.94993 -0.00036 -0.00047 -0.01522 -0.01573 -1.96566 D7 -3.05719 -0.00062 0.00073 -0.04130 -0.04076 -3.09796 D8 0.08325 -0.00062 0.00267 -0.03732 -0.03469 0.04856 D9 0.00167 -0.00034 -0.00002 -0.02066 -0.02079 -0.01912 D10 -3.14107 -0.00034 0.00192 -0.01668 -0.01471 3.12740 D11 2.99794 0.00084 -0.00579 0.05262 0.04685 3.04480 D12 -0.18379 0.00144 0.04417 0.05032 0.09405 -0.08974 D13 -0.05740 0.00052 -0.00471 0.03084 0.02608 -0.03132 D14 3.04405 0.00112 0.04525 0.02854 0.07327 3.11732 D15 0.04358 0.00004 0.00278 0.00430 0.00726 0.05085 D16 -3.12695 -0.00006 0.00083 0.00043 0.00138 -3.12558 D17 -3.09686 0.00004 0.00084 0.00031 0.00119 -3.09567 D18 0.01579 -0.00007 -0.00112 -0.00355 -0.00470 0.01109 D19 -0.02907 0.00000 -0.00031 0.00214 0.00181 -0.02726 D20 3.12416 -0.00038 -0.00628 -0.01379 -0.02002 3.10414 D21 -3.14091 0.00007 0.00173 0.00594 0.00770 -3.13321 D22 0.01232 -0.00031 -0.00424 -0.00999 -0.01413 -0.00181 D23 2.99783 0.00038 0.00288 0.01591 0.01881 3.01664 D24 -1.19197 0.00046 0.00239 0.01764 0.01999 -1.17198 D25 0.89932 -0.00025 0.00072 0.00776 0.00845 0.90777 D26 -0.17001 0.00027 0.00124 0.01230 0.01359 -0.15641 D27 1.92338 0.00036 0.00076 0.01402 0.01477 1.93815 D28 -2.26851 -0.00035 -0.00092 0.00415 0.00323 -2.26528 D29 -0.03017 0.00031 -0.00488 0.00802 0.00283 -0.02733 D30 -3.02923 -0.00188 -0.01173 -0.06772 -0.07994 -3.10918 D31 3.09938 0.00065 0.00121 0.02428 0.02565 3.12503 D32 0.10031 -0.00154 -0.00564 -0.05146 -0.05712 0.04319 D33 0.07432 -0.00054 0.00760 -0.02481 -0.01686 0.05747 D34 -3.03259 -0.00107 -0.03543 -0.02280 -0.05764 -3.09023 D35 3.10325 0.00123 0.01287 0.03636 0.04894 -3.13099 D36 -0.00366 0.00070 -0.03017 0.03838 0.00816 0.00450 D37 2.98343 0.00186 0.02214 0.06162 0.08341 3.06684 D38 0.39768 -0.00225 -0.01722 -0.07330 -0.08878 0.30890 D39 -0.03506 0.00008 0.01543 -0.00367 0.01174 -0.02333 D40 -2.62081 -0.00403 -0.02393 -0.13859 -0.16045 -2.78127 D41 -3.06229 -0.00201 -0.01351 -0.05556 -0.06904 -3.13133 D42 0.04239 -0.00141 0.03172 -0.05758 -0.02564 0.01675 D43 -0.06785 0.00139 -0.02168 0.05635 0.03445 -0.03340 D44 3.10221 0.00148 0.02216 0.04270 0.06612 -3.11486 D45 0.06655 -0.00091 0.00384 -0.03384 -0.02967 0.03687 D46 2.66017 0.00206 0.03916 0.09322 0.13352 2.79369 D47 -3.10212 -0.00103 -0.03921 -0.02118 -0.06006 3.12101 D48 -0.50849 0.00194 -0.00389 0.10589 0.10313 -0.40536 D49 -3.02468 0.00211 0.02199 0.07619 0.09959 -2.92509 D50 -0.93749 0.00258 0.02625 0.08137 0.10898 -0.82851 D51 1.15495 0.00231 0.01980 0.07992 0.10116 1.25611 D52 0.77175 -0.00241 -0.02094 -0.07317 -0.09550 0.67625 D53 2.85894 -0.00194 -0.01668 -0.06798 -0.08611 2.77283 D54 -1.33180 -0.00221 -0.02313 -0.06944 -0.09393 -1.42573 Item Value Threshold Converged? Maximum Force 0.007315 0.000450 NO RMS Force 0.001623 0.000300 NO Maximum Displacement 0.238547 0.001800 NO RMS Displacement 0.063192 0.001200 NO Predicted change in Energy=-2.734656D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028644 0.002904 0.006800 2 7 0 0.003942 0.055209 1.469125 3 6 0 1.215793 -0.047005 2.148301 4 7 0 1.164490 -0.048830 3.556322 5 6 0 0.002584 -0.014824 4.367116 6 6 0 -1.182637 0.060483 3.557350 7 6 0 -1.169107 0.125409 2.179248 8 7 0 -2.426653 0.254215 1.662556 9 6 0 -3.201831 0.288525 2.737308 10 7 0 -2.527454 0.148489 3.915844 11 6 0 -3.027340 0.548404 5.235215 12 1 0 -4.092434 0.314547 5.290251 13 1 0 -2.479650 -0.000948 5.999566 14 1 0 -2.874337 1.620254 5.390541 15 1 0 -4.281189 0.361465 2.720070 16 8 0 0.056497 -0.058383 5.594181 17 6 0 2.466447 -0.137048 4.228317 18 1 0 2.290551 0.000409 5.293668 19 1 0 2.923340 -1.112973 4.044971 20 1 0 3.132949 0.631983 3.836485 21 8 0 2.278706 -0.126384 1.549263 22 1 0 -0.987242 0.169858 -0.348615 23 1 0 0.698449 0.773424 -0.378466 24 1 0 0.392884 -0.971396 -0.329325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.463469 0.000000 3 C 2.449049 1.392951 0.000000 4 N 3.727187 2.390415 1.408956 0.000000 5 C 4.360429 2.898837 2.529042 1.417240 0.000000 6 C 3.751922 2.401807 2.783781 2.349671 1.437407 7 C 2.483776 1.373042 2.391325 2.715210 2.485818 8 N 2.972064 2.446387 3.687017 4.071178 3.645300 9 C 4.239483 3.455388 4.469331 4.455261 3.607848 10 N 4.672842 3.521804 4.144192 3.714652 2.575152 11 C 6.080537 4.859562 5.280883 4.554866 3.201758 12 H 6.707850 5.607901 6.178984 5.547413 4.210680 13 H 6.496521 5.166844 5.337664 4.387652 2.970954 14 H 6.326751 5.109927 5.479145 4.739443 3.463748 15 H 5.105395 4.474484 5.541713 5.524770 4.604896 16 O 5.587787 4.126954 3.635683 2.319614 1.229022 17 C 4.876851 3.703247 2.428726 1.467806 2.470795 18 H 5.750409 4.456311 3.324257 2.070944 2.468507 19 H 5.092275 4.064789 2.765747 2.112991 3.136961 20 H 4.969802 3.965822 2.643194 2.101625 3.240233 21 O 2.731060 2.283408 1.222674 2.296906 3.624014 22 H 1.089136 2.073588 3.336912 4.463889 4.822030 23 H 1.091224 2.100421 2.706529 4.046709 4.860670 24 H 1.093121 2.107040 2.769532 4.067524 4.808734 6 7 8 9 10 6 C 0.000000 7 C 1.379697 0.000000 8 N 2.274940 1.365644 0.000000 9 C 2.191260 2.114239 1.325582 0.000000 10 N 1.394560 2.204860 2.258018 1.365043 0.000000 11 C 2.540911 3.601512 3.634730 2.517444 1.466478 12 H 3.396235 4.273167 3.992322 2.703954 2.089433 13 H 2.765942 4.040831 4.344832 3.353754 2.089620 14 H 2.941993 3.931256 3.995541 2.986704 2.112143 15 H 3.223765 3.167534 2.137555 1.081957 2.133265 16 O 2.387104 3.632858 4.660625 4.347272 3.088109 17 C 3.715512 4.181486 5.538831 5.876530 5.011809 18 H 3.883483 4.656659 5.958305 6.065002 5.013333 19 H 4.298118 4.665044 6.013944 6.418091 5.596349 20 H 4.362202 4.637966 5.981458 6.438601 5.681569 21 O 4.006024 3.513929 4.722086 5.623157 5.364275 22 H 3.912378 2.534786 2.474638 3.800185 4.534128 23 H 4.420115 3.232582 3.768503 5.015512 5.407226 24 H 4.318944 3.152100 3.663264 4.890155 5.272948 11 12 13 14 15 11 C 0.000000 12 H 1.091853 0.000000 13 H 1.089028 1.789898 0.000000 14 H 1.093800 1.788488 1.776227 0.000000 15 H 2.816566 2.577530 3.759253 3.270352 0.000000 16 O 3.163399 4.176730 2.568984 3.383649 5.220375 17 C 5.627200 6.659622 5.255447 5.741328 6.932094 18 H 5.346371 6.390711 4.822149 5.413811 7.066933 19 H 6.291855 7.267022 5.852294 6.549362 7.472253 20 H 6.317641 7.377015 6.048205 6.283251 7.502600 21 O 6.495822 7.401408 6.516355 6.660331 6.681393 22 H 5.956883 6.438941 6.523485 6.213106 4.505955 23 H 6.741332 7.436228 7.167932 6.838374 5.879407 24 H 6.706104 7.304201 7.017697 7.078718 5.737795 16 17 18 19 20 16 O 0.000000 17 C 2.771215 0.000000 18 H 2.254942 1.088488 0.000000 19 H 3.425055 1.093067 1.788654 0.000000 20 H 3.609800 1.090488 1.797749 1.769822 0.000000 21 O 4.615648 2.685645 3.746570 2.759976 2.556606 22 H 6.038072 5.741991 6.527480 6.020124 5.891060 23 H 6.064365 5.017692 5.941839 5.298625 4.869559 24 H 6.002889 5.076209 6.013617 5.055463 5.237628 21 22 23 24 21 O 0.000000 22 H 3.788947 0.000000 23 H 2.650096 1.790736 0.000000 24 H 2.792752 1.790972 1.772056 0.000000 Stoichiometry C8H10N4O2 Framework group C1[X(C8H10N4O2)] Deg. of freedom 66 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 1.587645 2.618522 -0.004531 2 7 0 0.993552 1.281513 0.030144 3 6 0 1.851305 0.183986 0.032327 4 7 0 1.258639 -1.094082 0.011229 5 6 0 -0.124770 -1.391058 -0.069725 6 6 0 -0.905091 -0.184159 -0.094909 7 6 0 -0.364261 1.082586 -0.014748 8 7 0 -1.329274 2.048709 0.003680 9 6 0 -2.460169 1.358822 -0.044285 10 7 0 -2.285798 0.007948 -0.134163 11 6 0 -3.291237 -1.004419 0.204601 12 1 0 -4.269192 -0.649178 -0.126383 13 1 0 -3.036375 -1.935139 -0.300164 14 1 0 -3.305836 -1.178919 1.284293 15 1 0 -3.450329 1.794177 -0.070336 16 8 0 -0.547063 -2.544118 -0.120869 17 6 0 2.200617 -2.219486 0.035675 18 1 0 1.614131 -3.129870 0.145404 19 1 0 2.777219 -2.252613 -0.892349 20 1 0 2.896050 -2.096162 0.866535 21 8 0 3.065816 0.322889 0.056842 22 1 0 0.778490 3.343487 0.072347 23 1 0 2.283433 2.734555 0.828046 24 1 0 2.138305 2.762108 -0.937842 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0564502 0.7028897 0.4264867 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 926.8836166295 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 230 RedAO= T EigKep= 7.40D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/254260/Gau-26211.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000530 0.000534 -0.001008 Ang= -0.14 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -680.374680449 A.U. after 13 cycles NFock= 13 Conv=0.63D-08 -V/T= 2.0093 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.000001970 0.001030093 0.000872006 2 7 0.001745931 -0.001022599 -0.001150010 3 6 0.000373246 0.000317298 0.000644044 4 7 0.001191028 0.000198685 -0.000332626 5 6 -0.000989326 -0.002528892 -0.001418038 6 6 -0.002351918 0.002998012 0.003884867 7 6 -0.002319125 -0.001440655 -0.000355784 8 7 0.002044879 -0.001731574 0.000358927 9 6 0.001110754 -0.004336380 0.004853723 10 7 0.001087895 0.009782068 -0.003026986 11 6 0.000841269 -0.006020160 -0.002193950 12 1 -0.000416175 0.000084774 0.000369187 13 1 0.000113596 -0.000117175 0.000464481 14 1 -0.000199622 0.000494293 0.000237936 15 1 -0.000265624 0.001831852 -0.000895761 16 8 -0.001090321 0.000915173 -0.001200826 17 6 -0.000936959 -0.000100857 -0.000265770 18 1 0.000186316 0.000006587 -0.000232066 19 1 0.000045881 -0.000477766 -0.000134845 20 1 0.000234321 0.000657775 0.000048042 21 8 -0.000430777 -0.000325475 -0.000017777 22 1 -0.000167126 -0.000217537 -0.000072252 23 1 0.000254091 0.000421302 -0.000138540 24 1 -0.000060267 -0.000418841 -0.000297983 ------------------------------------------------------------------- Cartesian Forces: Max 0.009782068 RMS 0.001922189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003242116 RMS 0.000844956 Search for a local minimum. Step number 4 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -3.30D-03 DEPred=-2.73D-03 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 4.33D-01 DXNew= 1.4270D+00 1.2996D+00 Trust test= 1.20D+00 RLast= 4.33D-01 DXMaxT set to 1.30D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00904 0.00986 0.01044 0.01184 0.01447 Eigenvalues --- 0.01513 0.01752 0.01810 0.01867 0.02229 Eigenvalues --- 0.02264 0.02399 0.02555 0.02766 0.03459 Eigenvalues --- 0.07614 0.07679 0.07738 0.07803 0.07820 Eigenvalues --- 0.07867 0.15777 0.15964 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16015 Eigenvalues --- 0.16419 0.21668 0.23192 0.24523 0.24940 Eigenvalues --- 0.24962 0.24970 0.24984 0.24998 0.25595 Eigenvalues --- 0.27639 0.31933 0.32025 0.32082 0.32095 Eigenvalues --- 0.32142 0.32173 0.32189 0.32337 0.32482 Eigenvalues --- 0.33325 0.37675 0.38577 0.39809 0.40638 Eigenvalues --- 0.41825 0.44803 0.45796 0.46781 0.47328 Eigenvalues --- 0.52843 0.56306 0.65916 0.74661 0.99941 Eigenvalues --- 1.02680 RFO step: Lambda=-1.82059518D-03 EMin= 9.03529699D-03 Quartic linear search produced a step of 0.72064. Iteration 1 RMS(Cart)= 0.06406596 RMS(Int)= 0.00387177 Iteration 2 RMS(Cart)= 0.00629591 RMS(Int)= 0.00212510 Iteration 3 RMS(Cart)= 0.00002528 RMS(Int)= 0.00212503 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00212503 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76555 -0.00039 0.00678 -0.00437 0.00241 2.76797 R2 2.05817 0.00015 0.00184 -0.00104 0.00080 2.05896 R3 2.06211 0.00050 0.00110 0.00121 0.00230 2.06442 R4 2.06570 0.00044 0.00033 0.00131 0.00164 2.06734 R5 2.63230 -0.00046 0.00269 -0.00249 -0.00028 2.63201 R6 2.59467 0.00168 -0.00605 0.00816 0.00220 2.59687 R7 2.66254 -0.00081 0.00058 -0.00287 -0.00283 2.65971 R8 2.31052 -0.00034 -0.00045 -0.00016 -0.00061 2.30991 R9 2.67820 0.00093 0.00258 0.00258 0.00503 2.68322 R10 2.77375 -0.00069 0.01042 -0.00773 0.00269 2.77644 R11 2.71631 -0.00228 0.00800 -0.00958 -0.00107 2.71523 R12 2.32251 -0.00128 -0.00359 -0.00050 -0.00410 2.31842 R13 2.60725 -0.00015 0.00094 -0.00013 0.00096 2.60821 R14 2.63534 -0.00236 -0.00118 -0.00877 -0.00767 2.62767 R15 2.58069 -0.00258 0.01214 -0.00841 0.00129 2.58198 R16 2.50499 0.00080 0.00907 -0.00061 0.00740 2.51239 R17 2.57956 -0.00324 -0.01727 -0.00512 -0.02082 2.55874 R18 2.04460 0.00040 0.00205 0.00021 0.00226 2.04686 R19 2.77124 -0.00264 -0.00116 -0.00957 -0.01073 2.76051 R20 2.06330 0.00041 -0.00015 0.00134 0.00119 2.06449 R21 2.05796 0.00044 0.00177 0.00052 0.00229 2.06025 R22 2.06698 0.00049 0.00109 0.00117 0.00226 2.06925 R23 2.05694 -0.00026 0.00364 -0.00404 -0.00040 2.05654 R24 2.06560 0.00047 0.00091 0.00119 0.00210 2.06770 R25 2.06072 0.00059 0.00117 0.00155 0.00272 2.06345 A1 1.88058 -0.00003 0.00375 -0.00512 -0.00137 1.87921 A2 1.91549 -0.00005 -0.00563 0.00265 -0.00300 1.91249 A3 1.92275 0.00025 -0.00754 0.00640 -0.00117 1.92157 A4 1.92738 0.00005 0.00659 -0.00126 0.00534 1.93272 A5 1.92526 -0.00025 0.00215 -0.00366 -0.00150 1.92376 A6 1.89258 0.00004 0.00066 0.00106 0.00166 1.89424 A7 2.05997 0.00023 0.00062 0.00035 0.00066 2.06063 A8 2.13298 -0.00002 0.00136 -0.00043 0.00061 2.13358 A9 2.08846 -0.00020 -0.00104 0.00118 0.00013 2.08859 A10 2.04392 -0.00037 0.00199 -0.00300 -0.00147 2.04245 A11 2.12021 -0.00006 0.00007 -0.00063 -0.00035 2.11986 A12 2.11904 0.00043 -0.00207 0.00369 0.00183 2.12087 A13 2.21622 -0.00017 0.00095 0.00019 0.00115 2.21737 A14 2.01009 -0.00043 0.00275 -0.00547 -0.00273 2.00736 A15 2.05638 0.00060 -0.00381 0.00533 0.00150 2.05788 A16 1.93368 0.00127 -0.00530 0.00589 0.00153 1.93520 A17 2.13456 0.00062 -0.00819 0.01004 0.00113 2.13569 A18 2.21490 -0.00188 0.01350 -0.01551 -0.00273 2.21217 A19 2.16166 -0.00109 0.00263 -0.00407 -0.00377 2.15789 A20 2.28317 0.00026 0.00599 0.00431 0.00524 2.28841 A21 1.83719 0.00088 -0.00464 0.00142 -0.00091 1.83628 A22 2.12065 0.00060 0.00125 0.00141 0.00335 2.12400 A23 2.20913 0.00032 -0.00147 0.00246 -0.00011 2.20902 A24 1.95338 -0.00092 0.00064 -0.00383 -0.00361 1.94977 A25 1.80717 -0.00003 -0.00582 0.00400 -0.00244 1.80473 A26 1.99154 0.00024 0.00119 -0.00468 -0.00034 1.99120 A27 2.17999 -0.00115 -0.00360 -0.00546 -0.01086 2.16913 A28 2.11008 0.00093 0.00153 0.01090 0.01068 2.12075 A29 1.83479 -0.00018 0.00995 0.00206 0.00710 1.84190 A30 2.18610 -0.00033 0.01539 0.01181 0.01241 2.19851 A31 2.19000 0.00122 0.03214 0.01843 0.03712 2.22712 A32 1.89596 0.00045 -0.00350 0.00572 0.00220 1.89816 A33 1.89913 0.00021 -0.00279 0.00251 -0.00030 1.89883 A34 1.92550 0.00025 -0.00563 0.00502 -0.00063 1.92487 A35 1.92535 -0.00029 0.00866 -0.00514 0.00351 1.92885 A36 1.91684 -0.00041 0.00370 -0.00582 -0.00214 1.91471 A37 1.90107 -0.00019 -0.00038 -0.00220 -0.00261 1.89846 A38 1.87252 0.00019 0.00709 -0.00541 0.00168 1.87420 A39 1.92584 -0.00023 -0.00601 0.00186 -0.00417 1.92167 A40 1.91266 0.00000 -0.00259 0.00080 -0.00182 1.91085 A41 1.92247 0.00001 -0.00004 0.00143 0.00140 1.92387 A42 1.94056 -0.00021 0.00391 -0.00301 0.00089 1.94144 A43 1.89009 0.00023 -0.00237 0.00429 0.00188 1.89197 D1 -3.07062 0.00001 0.00384 0.00513 0.00909 -3.06153 D2 0.13542 -0.00022 -0.01082 -0.01462 -0.02556 0.10987 D3 -0.97120 0.00003 0.01083 0.00206 0.01299 -0.95821 D4 2.23485 -0.00021 -0.00383 -0.01769 -0.02166 2.21318 D5 1.11148 0.00020 0.00332 0.00897 0.01244 1.12392 D6 -1.96566 -0.00004 -0.01134 -0.01078 -0.02221 -1.98787 D7 -3.09796 -0.00020 -0.02937 -0.00989 -0.03965 -3.13760 D8 0.04856 -0.00039 -0.02500 -0.02283 -0.04794 0.00063 D9 -0.01912 0.00003 -0.01498 0.00929 -0.00590 -0.02502 D10 3.12740 -0.00015 -0.01060 -0.00366 -0.01419 3.11321 D11 3.04480 0.00063 0.03376 0.03339 0.06711 3.11191 D12 -0.08974 0.00052 0.06777 0.02577 0.09278 0.00304 D13 -0.03132 0.00037 0.01879 0.01335 0.03190 0.00058 D14 3.11732 0.00027 0.05280 0.00573 0.05757 -3.10829 D15 0.05085 -0.00010 0.00523 -0.00736 -0.00186 0.04898 D16 -3.12558 -0.00009 0.00099 -0.00575 -0.00456 -3.13013 D17 -3.09567 0.00008 0.00086 0.00556 0.00643 -3.08924 D18 0.01109 0.00009 -0.00339 0.00717 0.00373 0.01483 D19 -0.02726 -0.00026 0.00130 -0.01559 -0.01420 -0.04147 D20 3.10414 0.00028 -0.01443 0.02650 0.01197 3.11611 D21 -3.13321 -0.00025 0.00555 -0.01704 -0.01136 3.13861 D22 -0.00181 0.00030 -0.01019 0.02504 0.01481 0.01300 D23 3.01664 0.00005 0.01355 0.00608 0.01966 3.03630 D24 -1.17198 0.00005 0.01440 0.00559 0.01999 -1.15200 D25 0.90777 0.00019 0.00609 0.01250 0.01863 0.92640 D26 -0.15641 0.00004 0.00980 0.00745 0.01723 -0.13918 D27 1.93815 0.00004 0.01065 0.00696 0.01756 1.95571 D28 -2.26528 0.00018 0.00233 0.01387 0.01619 -2.24909 D29 -0.02733 0.00071 0.00204 0.03912 0.04048 0.01315 D30 -3.10918 -0.00050 -0.05761 -0.00379 -0.06209 3.11192 D31 3.12503 0.00012 0.01849 -0.00557 0.01286 3.13789 D32 0.04319 -0.00110 -0.04116 -0.04847 -0.08971 -0.04652 D33 0.05747 -0.00082 -0.01215 -0.04070 -0.05213 0.00533 D34 -3.09023 -0.00073 -0.04154 -0.03408 -0.07431 3.11864 D35 -3.13099 0.00013 0.03527 -0.00691 0.02815 -3.10284 D36 0.00450 0.00022 0.00588 -0.00029 0.00597 0.01047 D37 3.06684 0.00075 0.06011 0.02180 0.08142 -3.13493 D38 0.30890 -0.00136 -0.06398 -0.06355 -0.12412 0.18478 D39 -0.02333 -0.00024 0.00846 -0.01496 -0.00695 -0.03028 D40 -2.78127 -0.00235 -0.11563 -0.10031 -0.21249 -2.99376 D41 -3.13133 -0.00003 -0.04975 0.02274 -0.02616 3.12570 D42 0.01675 -0.00013 -0.01848 0.01572 -0.00268 0.01407 D43 -0.03340 -0.00005 0.02483 -0.02641 -0.00208 -0.03547 D44 -3.11486 -0.00046 0.04765 -0.04125 0.00669 -3.10817 D45 0.03687 0.00017 -0.02138 0.02680 0.00589 0.04276 D46 2.79369 0.00184 0.09622 0.11049 0.20865 3.00234 D47 3.12101 0.00048 -0.04328 0.04039 -0.00342 3.11758 D48 -0.40536 0.00215 0.07432 0.12407 0.19934 -0.20602 D49 -2.92509 0.00108 0.07177 0.05287 0.12641 -2.79867 D50 -0.82851 0.00111 0.07854 0.05150 0.13179 -0.69672 D51 1.25611 0.00115 0.07290 0.05337 0.12804 1.38415 D52 0.67625 -0.00105 -0.06882 -0.04559 -0.11616 0.56009 D53 2.77283 -0.00102 -0.06206 -0.04696 -0.11079 2.66204 D54 -1.42573 -0.00098 -0.06769 -0.04509 -0.11454 -1.54027 Item Value Threshold Converged? Maximum Force 0.003242 0.000450 NO RMS Force 0.000845 0.000300 NO Maximum Displacement 0.270602 0.001800 NO RMS Displacement 0.065568 0.001200 NO Predicted change in Energy=-1.507565D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033483 -0.015150 0.002218 2 7 0 0.008135 0.038768 1.465752 3 6 0 1.217253 -0.079540 2.146876 4 7 0 1.166921 -0.029743 3.552554 5 6 0 0.006225 0.073785 4.363839 6 6 0 -1.176246 0.180982 3.554655 7 6 0 -1.162240 0.166014 2.174601 8 7 0 -2.422938 0.254413 1.655299 9 6 0 -3.195220 0.340910 2.734030 10 7 0 -2.518946 0.270160 3.904940 11 6 0 -3.041543 0.491727 5.250947 12 1 0 -4.085600 0.171351 5.279567 13 1 0 -2.445394 -0.084931 5.958543 14 1 0 -2.973416 1.552261 5.514857 15 1 0 -4.276619 0.396423 2.707319 16 8 0 0.060390 0.084249 5.589451 17 6 0 2.468162 -0.143588 4.225193 18 1 0 2.299848 0.017394 5.288252 19 1 0 2.893472 -1.137376 4.055705 20 1 0 3.155648 0.599846 3.816564 21 8 0 2.274195 -0.223798 1.550041 22 1 0 -0.978723 0.175012 -0.353327 23 1 0 0.725694 0.738669 -0.379923 24 1 0 0.372862 -1.000051 -0.331858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.464746 0.000000 3 C 2.450514 1.392800 0.000000 4 N 3.726900 2.387933 1.407460 0.000000 5 C 4.362613 2.898299 2.530814 1.419900 0.000000 6 C 3.757888 2.405515 2.789006 2.352625 1.436840 7 C 2.486327 1.374205 2.392291 2.713313 2.483260 8 N 2.973103 2.447968 3.688382 4.070308 3.642753 9 C 4.244302 3.458512 4.471180 4.453722 3.602345 10 N 4.671995 3.519847 4.143943 3.714800 2.574033 11 C 6.104250 4.881948 5.300844 4.568111 3.201645 12 H 6.697166 5.596555 6.164166 5.532810 4.194176 13 H 6.451938 5.120574 5.286191 4.340581 2.928943 14 H 6.472048 5.251244 5.618521 4.847243 3.519801 15 H 5.105286 4.475325 5.542858 5.525230 4.603359 16 O 5.588182 4.124281 3.635448 2.320852 1.226853 17 C 4.876236 3.701284 2.426578 1.469229 2.475401 18 H 5.751489 4.456895 3.324102 2.073256 2.473545 19 H 5.086225 4.051708 2.751791 2.112105 3.146116 20 H 4.967431 3.968370 2.647035 2.102645 3.239616 21 O 2.731315 2.282777 1.222354 2.296470 3.626252 22 H 1.089557 2.074005 3.337382 4.461123 4.819960 23 H 1.092443 2.100302 2.701075 4.031068 4.843860 24 H 1.093990 2.107977 2.775690 4.081750 4.830850 6 7 8 9 10 6 C 0.000000 7 C 1.380206 0.000000 8 N 2.273144 1.366326 0.000000 9 C 2.185237 2.115787 1.329497 0.000000 10 N 1.390502 2.201265 2.251744 1.354024 0.000000 11 C 2.540335 3.619637 3.656184 2.526111 1.460800 12 H 3.382270 4.264606 3.988316 2.702089 2.086568 13 H 2.731322 4.003457 4.316661 3.337823 2.085374 14 H 2.992093 4.044669 4.108969 3.041311 2.107643 15 H 3.221290 3.168001 2.136129 1.083152 2.130646 16 O 2.383069 3.628044 4.655472 4.338006 3.086278 17 C 3.719769 4.180981 5.539460 5.876411 5.014480 18 H 3.887846 4.658644 5.963156 6.068318 5.019783 19 H 4.307171 4.656842 5.996935 6.403462 5.594476 20 H 4.359971 4.639871 5.992579 6.447670 5.684850 21 O 4.010969 3.514415 4.722586 5.624520 5.363184 22 H 3.912975 2.534597 2.475204 3.804228 4.529257 23 H 4.405598 3.227666 3.780280 5.022797 5.395113 24 H 4.347362 3.162054 3.652255 4.891733 5.284548 11 12 13 14 15 11 C 0.000000 12 H 1.092481 0.000000 13 H 1.090238 1.793590 0.000000 14 H 1.094999 1.788638 1.776531 0.000000 15 H 2.829230 2.589132 3.762386 3.304023 0.000000 16 O 3.146841 4.158466 2.538464 3.371142 5.216683 17 C 5.640271 6.645501 5.210660 5.843793 6.934525 18 H 5.362540 6.387309 4.793441 5.496770 7.074941 19 H 6.269528 7.205417 5.764713 6.616921 7.455259 20 H 6.361943 7.399976 6.035616 6.430919 7.517340 21 O 6.516575 7.383258 6.459775 6.812604 6.681103 22 H 5.980253 6.432898 6.485244 6.349110 4.504741 23 H 6.779363 7.449847 7.135143 7.006695 5.888237 24 H 6.712025 7.262104 6.953355 7.203884 5.727514 16 17 18 19 20 16 O 0.000000 17 C 2.776775 0.000000 18 H 2.260611 1.088274 0.000000 19 H 3.445446 1.094180 1.790267 0.000000 20 H 3.604107 1.091928 1.799308 1.773095 0.000000 21 O 4.616564 2.683374 3.746072 2.737970 2.567582 22 H 6.033622 5.739805 6.526966 6.012970 5.887401 23 H 6.041880 5.002166 5.926753 5.281439 4.851231 24 H 6.027872 5.088273 6.027778 5.061920 5.245280 21 22 23 24 21 O 0.000000 22 H 3.789898 0.000000 23 H 2.654987 1.795398 0.000000 24 H 2.785530 1.791094 1.774809 0.000000 Stoichiometry C8H10N4O2 Framework group C1[X(C8H10N4O2)] Deg. of freedom 66 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 1.610819 2.609050 0.013129 2 7 0 1.007018 1.274591 0.024270 3 6 0 1.856396 0.170878 0.007907 4 7 0 1.252918 -1.100625 0.014052 5 6 0 -0.137191 -1.387916 -0.020249 6 6 0 -0.910760 -0.177144 -0.008796 7 6 0 -0.354099 1.085595 0.015400 8 7 0 -1.311160 2.060458 -0.007523 9 6 0 -2.449671 1.374198 -0.027547 10 7 0 -2.284573 0.030739 -0.062830 11 6 0 -3.313701 -0.997590 0.068963 12 1 0 -4.246441 -0.617360 -0.354046 13 1 0 -2.988193 -1.890743 -0.464836 14 1 0 -3.463237 -1.252118 1.123418 15 1 0 -3.433102 1.825252 -0.078853 16 8 0 -0.570401 -2.535602 -0.037945 17 6 0 2.189366 -2.232744 0.011497 18 1 0 1.601377 -3.141326 0.125893 19 1 0 2.745935 -2.258323 -0.930207 20 1 0 2.902462 -2.117387 0.830334 21 8 0 3.071563 0.301335 -0.014454 22 1 0 0.806126 3.336995 0.111602 23 1 0 2.316768 2.698344 0.842041 24 1 0 2.152634 2.768703 -0.923761 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0588864 0.7014448 0.4254643 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 926.8736615812 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 230 RedAO= T EigKep= 7.33D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/254260/Gau-26211.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000737 0.000410 0.003434 Ang= -0.41 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -680.376399712 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0093 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 0.000181247 -0.000124297 0.001755076 2 7 0.001341732 0.000589943 -0.000858339 3 6 -0.001233614 -0.001169143 -0.000086242 4 7 0.000797629 -0.000290301 0.001633472 5 6 -0.000187671 0.002257086 -0.004372556 6 6 0.001122509 -0.001162751 0.002192519 7 6 -0.004890809 -0.001646783 -0.002408089 8 7 0.003936750 0.001435730 0.002089524 9 6 -0.003178426 -0.005021189 -0.002004043 10 7 0.003533920 0.004981880 0.001928618 11 6 0.000108979 -0.001188948 -0.001411720 12 1 0.000069284 0.000110527 0.000392057 13 1 -0.000518992 0.000271570 -0.000137693 14 1 -0.000300224 -0.000335536 0.000583573 15 1 0.000554265 0.001550629 -0.000037897 16 8 -0.000277744 -0.001087594 0.002218965 17 6 -0.001194744 -0.000534875 -0.001247118 18 1 0.000052706 0.000183804 -0.000131182 19 1 0.000066239 0.000427703 0.000128819 20 1 -0.000105550 -0.000093783 0.000552426 21 8 0.000460169 0.000724058 -0.000195982 22 1 0.000217008 -0.000033538 -0.000142780 23 1 -0.000392543 -0.000150226 -0.000224648 24 1 -0.000162120 0.000306033 -0.000216760 ------------------------------------------------------------------- Cartesian Forces: Max 0.005021189 RMS 0.001654795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003549103 RMS 0.000645545 Search for a local minimum. Step number 5 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -1.72D-03 DEPred=-1.51D-03 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 5.40D-01 DXNew= 2.1857D+00 1.6207D+00 Trust test= 1.14D+00 RLast= 5.40D-01 DXMaxT set to 1.62D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00669 0.00935 0.01043 0.01183 0.01436 Eigenvalues --- 0.01508 0.01745 0.01843 0.01865 0.02218 Eigenvalues --- 0.02262 0.02542 0.02617 0.02839 0.03540 Eigenvalues --- 0.07645 0.07701 0.07746 0.07805 0.07838 Eigenvalues --- 0.07855 0.15775 0.15953 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16014 0.16054 Eigenvalues --- 0.16426 0.23201 0.23781 0.24806 0.24970 Eigenvalues --- 0.24977 0.24988 0.24998 0.25044 0.25646 Eigenvalues --- 0.27761 0.31964 0.32048 0.32084 0.32105 Eigenvalues --- 0.32144 0.32174 0.32198 0.32338 0.32488 Eigenvalues --- 0.33337 0.37676 0.38617 0.39754 0.40612 Eigenvalues --- 0.42159 0.45267 0.45811 0.46907 0.47345 Eigenvalues --- 0.52830 0.56804 0.65845 0.74381 0.99941 Eigenvalues --- 1.03276 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.36233323D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.19076 -0.19076 Iteration 1 RMS(Cart)= 0.01877778 RMS(Int)= 0.00073637 Iteration 2 RMS(Cart)= 0.00092985 RMS(Int)= 0.00057178 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00057178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76797 -0.00117 0.00046 -0.00342 -0.00296 2.76501 R2 2.05896 -0.00016 0.00015 -0.00031 -0.00016 2.05881 R3 2.06442 -0.00027 0.00044 -0.00063 -0.00020 2.06422 R4 2.06734 -0.00026 0.00031 -0.00067 -0.00036 2.06698 R5 2.63201 -0.00046 -0.00005 -0.00119 -0.00134 2.63067 R6 2.59687 0.00049 0.00042 0.00186 0.00224 2.59911 R7 2.65971 0.00014 -0.00054 -0.00007 -0.00066 2.65905 R8 2.30991 0.00041 -0.00012 0.00025 0.00013 2.31005 R9 2.68322 -0.00098 0.00096 -0.00247 -0.00148 2.68174 R10 2.77644 -0.00136 0.00051 -0.00404 -0.00353 2.77291 R11 2.71523 -0.00176 -0.00020 -0.00516 -0.00528 2.70996 R12 2.31842 0.00220 -0.00078 0.00183 0.00105 2.31946 R13 2.60821 0.00085 0.00018 0.00094 0.00092 2.60913 R14 2.62767 -0.00077 -0.00146 -0.00216 -0.00308 2.62459 R15 2.58198 -0.00355 0.00025 -0.00704 -0.00747 2.57451 R16 2.51239 -0.00027 0.00141 -0.00054 0.00071 2.51310 R17 2.55874 0.00203 -0.00397 0.00359 0.00016 2.55890 R18 2.04686 -0.00047 0.00043 -0.00132 -0.00089 2.04597 R19 2.76051 -0.00048 -0.00205 -0.00241 -0.00446 2.75605 R20 2.06449 -0.00009 0.00023 -0.00006 0.00017 2.06466 R21 2.06025 -0.00052 0.00044 -0.00146 -0.00102 2.05923 R22 2.06925 -0.00021 0.00043 -0.00041 0.00003 2.06927 R23 2.05654 -0.00011 -0.00008 -0.00017 -0.00024 2.05629 R24 2.06770 -0.00038 0.00040 -0.00107 -0.00067 2.06703 R25 2.06345 -0.00034 0.00052 -0.00085 -0.00033 2.06311 A1 1.87921 0.00011 -0.00026 0.00049 0.00023 1.87944 A2 1.91249 0.00039 -0.00057 0.00280 0.00222 1.91471 A3 1.92157 0.00039 -0.00022 0.00307 0.00285 1.92442 A4 1.93272 -0.00035 0.00102 -0.00306 -0.00204 1.93067 A5 1.92376 -0.00028 -0.00029 -0.00246 -0.00275 1.92101 A6 1.89424 -0.00024 0.00032 -0.00076 -0.00045 1.89379 A7 2.06063 0.00031 0.00013 0.00148 0.00161 2.06224 A8 2.13358 -0.00043 0.00012 -0.00207 -0.00196 2.13163 A9 2.08859 0.00011 0.00003 0.00058 0.00049 2.08909 A10 2.04245 0.00006 -0.00028 0.00034 -0.00013 2.04232 A11 2.11986 0.00001 -0.00007 0.00002 -0.00008 2.11978 A12 2.12087 -0.00007 0.00035 -0.00028 0.00002 2.12089 A13 2.21737 -0.00025 0.00022 -0.00173 -0.00148 2.21589 A14 2.00736 0.00035 -0.00052 0.00191 0.00136 2.00872 A15 2.05788 -0.00010 0.00029 0.00003 0.00030 2.05818 A16 1.93520 0.00062 0.00029 0.00324 0.00361 1.93881 A17 2.13569 0.00001 0.00022 0.00082 0.00082 2.13651 A18 2.21217 -0.00062 -0.00052 -0.00360 -0.00434 2.20783 A19 2.15789 0.00020 -0.00072 -0.00009 -0.00132 2.15657 A20 2.28841 0.00017 0.00100 0.00136 0.00152 2.28993 A21 1.83628 -0.00037 -0.00017 -0.00130 -0.00091 1.83538 A22 2.12400 -0.00074 0.00064 -0.00190 -0.00115 2.12285 A23 2.20902 0.00002 -0.00002 0.00106 0.00106 2.21008 A24 1.94977 0.00073 -0.00069 0.00126 0.00033 1.95010 A25 1.80473 0.00085 -0.00047 0.00356 0.00287 1.80760 A26 1.99120 -0.00088 -0.00007 -0.00357 -0.00345 1.98775 A27 2.16913 0.00042 -0.00207 0.00278 -0.00054 2.16860 A28 2.12075 0.00056 0.00204 0.00529 0.00608 2.12683 A29 1.84190 -0.00028 0.00135 0.00213 0.00200 1.84389 A30 2.19851 0.00107 0.00237 0.00796 0.00637 2.20488 A31 2.22712 -0.00066 0.00708 0.00132 0.00451 2.23163 A32 1.89816 0.00034 0.00042 0.00256 0.00297 1.90113 A33 1.89883 0.00014 -0.00006 0.00068 0.00062 1.89945 A34 1.92487 0.00097 -0.00012 0.00757 0.00743 1.93230 A35 1.92885 -0.00042 0.00067 -0.00396 -0.00330 1.92556 A36 1.91471 -0.00056 -0.00041 -0.00364 -0.00407 1.91064 A37 1.89846 -0.00046 -0.00050 -0.00311 -0.00361 1.89485 A38 1.87420 -0.00018 0.00032 -0.00161 -0.00129 1.87291 A39 1.92167 0.00038 -0.00079 0.00323 0.00243 1.92410 A40 1.91085 0.00036 -0.00035 0.00245 0.00210 1.91295 A41 1.92387 -0.00003 0.00027 0.00016 0.00043 1.92429 A42 1.94144 -0.00035 0.00017 -0.00437 -0.00420 1.93724 A43 1.89197 -0.00016 0.00036 0.00023 0.00058 1.89255 D1 -3.06153 -0.00002 0.00173 -0.00487 -0.00313 -3.06466 D2 0.10987 0.00000 -0.00488 -0.00457 -0.00946 0.10041 D3 -0.95821 -0.00016 0.00248 -0.00666 -0.00417 -0.96238 D4 2.21318 -0.00014 -0.00413 -0.00636 -0.01050 2.20268 D5 1.12392 0.00002 0.00237 -0.00397 -0.00159 1.12233 D6 -1.98787 0.00005 -0.00424 -0.00367 -0.00791 -1.99579 D7 -3.13760 -0.00011 -0.00756 -0.00878 -0.01638 3.12920 D8 0.00063 0.00027 -0.00914 0.01715 0.00798 0.00861 D9 -0.02502 -0.00015 -0.00113 -0.00912 -0.01026 -0.03528 D10 3.11321 0.00024 -0.00271 0.01681 0.01410 3.12732 D11 3.11191 0.00036 0.01280 0.02319 0.03599 -3.13529 D12 0.00304 -0.00022 0.01770 0.00572 0.02333 0.02637 D13 0.00058 0.00038 0.00609 0.02348 0.02955 0.03013 D14 -3.10829 -0.00020 0.01098 0.00601 0.01689 -3.09140 D15 0.04898 -0.00017 -0.00036 -0.00986 -0.01019 0.03879 D16 -3.13013 -0.00008 -0.00087 -0.00298 -0.00385 -3.13398 D17 -3.08924 -0.00055 0.00123 -0.03580 -0.03457 -3.12381 D18 0.01483 -0.00047 0.00071 -0.02893 -0.02823 -0.01340 D19 -0.04147 0.00021 -0.00271 0.01296 0.01028 -0.03119 D20 3.11611 -0.00035 0.00228 -0.01622 -0.01399 3.10212 D21 3.13861 0.00012 -0.00217 0.00588 0.00375 -3.14082 D22 0.01300 -0.00044 0.00283 -0.02330 -0.02052 -0.00752 D23 3.03630 -0.00010 0.00375 0.00506 0.00881 3.04512 D24 -1.15200 -0.00003 0.00381 0.00614 0.00995 -1.14205 D25 0.92640 0.00023 0.00355 0.00989 0.01345 0.93984 D26 -0.13918 -0.00003 0.00329 0.01122 0.01451 -0.12467 D27 1.95571 0.00004 0.00335 0.01230 0.01564 1.97135 D28 -2.24909 0.00030 0.00309 0.01605 0.01915 -2.22994 D29 0.01315 0.00003 0.00772 0.00207 0.00970 0.02285 D30 3.11192 0.00015 -0.01184 0.00104 -0.01081 3.10112 D31 3.13789 0.00063 0.00245 0.03289 0.03525 -3.11004 D32 -0.04652 0.00075 -0.01711 0.03186 0.01475 -0.03178 D33 0.00533 -0.00032 -0.00994 -0.02011 -0.02995 -0.02462 D34 3.11864 0.00017 -0.01418 -0.00500 -0.01899 3.09964 D35 -3.10284 -0.00042 0.00537 -0.01936 -0.01403 -3.11686 D36 0.01047 0.00007 0.00114 -0.00425 -0.00307 0.00740 D37 -3.13493 0.00040 0.01553 0.03088 0.04637 -3.08856 D38 0.18478 -0.00022 -0.02368 -0.03326 -0.05646 0.12832 D39 -0.03028 0.00051 -0.00133 0.03000 0.02865 -0.00163 D40 -2.99376 -0.00011 -0.04053 -0.03414 -0.07418 -3.06793 D41 3.12570 -0.00009 -0.00499 -0.00759 -0.01249 3.11321 D42 0.01407 -0.00059 -0.00051 -0.02353 -0.02407 -0.01000 D43 -0.03547 0.00098 -0.00040 0.04508 0.04456 0.00908 D44 -3.10817 -0.00065 0.00128 -0.02874 -0.02725 -3.13542 D45 0.04276 -0.00098 0.00112 -0.04885 -0.04758 -0.00482 D46 3.00234 -0.00011 0.03980 0.01760 0.05760 3.05994 D47 3.11758 0.00059 -0.00065 0.02259 0.02202 3.13961 D48 -0.20602 0.00146 0.03803 0.08904 0.12720 -0.07882 D49 -2.79867 0.00050 0.02411 0.03797 0.06235 -2.73633 D50 -0.69672 0.00028 0.02514 0.03510 0.06049 -0.63624 D51 1.38415 0.00039 0.02442 0.03623 0.06091 1.44506 D52 0.56009 -0.00035 -0.02216 -0.04055 -0.06295 0.49714 D53 2.66204 -0.00057 -0.02113 -0.04343 -0.06481 2.59722 D54 -1.54027 -0.00046 -0.02185 -0.04229 -0.06439 -1.60466 Item Value Threshold Converged? Maximum Force 0.003549 0.000450 NO RMS Force 0.000646 0.000300 NO Maximum Displacement 0.091972 0.001800 NO RMS Displacement 0.018703 0.001200 NO Predicted change in Energy=-3.799456D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033519 -0.015525 0.002765 2 7 0 0.009581 0.031334 1.464996 3 6 0 1.217340 -0.092571 2.146087 4 7 0 1.168394 -0.028798 3.550900 5 6 0 0.009678 0.105667 4.359098 6 6 0 -1.171466 0.215583 3.553299 7 6 0 -1.161629 0.165138 2.173563 8 7 0 -2.419995 0.240986 1.657016 9 6 0 -3.194981 0.325001 2.734469 10 7 0 -2.511510 0.318830 3.903418 11 6 0 -3.041680 0.490030 5.251253 12 1 0 -4.073890 0.132638 5.274093 13 1 0 -2.427522 -0.082188 5.946102 14 1 0 -3.013639 1.543836 5.547496 15 1 0 -4.274936 0.395600 2.704297 16 8 0 0.060048 0.112205 5.585452 17 6 0 2.465694 -0.154039 4.225052 18 1 0 2.295873 0.010697 5.287163 19 1 0 2.884025 -1.150911 4.058613 20 1 0 3.161241 0.584127 3.821009 21 8 0 2.275396 -0.227995 1.549012 22 1 0 -0.979068 0.175275 -0.351090 23 1 0 0.723227 0.740765 -0.378725 24 1 0 0.371700 -0.997900 -0.339245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.463178 0.000000 3 C 2.449735 1.392092 0.000000 4 N 3.725236 2.386935 1.407111 0.000000 5 C 4.358084 2.895056 2.528866 1.419115 0.000000 6 C 3.756553 2.406206 2.789552 2.352589 1.434048 7 C 2.484630 1.375392 2.393045 2.713609 2.480334 8 N 2.970198 2.446153 3.685195 4.066463 3.636326 9 C 4.242804 3.459339 4.470922 4.453176 3.599634 10 N 4.669482 3.519156 4.142679 3.713060 2.570889 11 C 6.104021 4.884295 5.302899 4.570023 3.202259 12 H 6.684285 5.585179 6.150794 5.520598 4.184910 13 H 6.433073 5.102222 5.265476 4.320932 2.914415 14 H 6.516197 5.300408 5.669973 4.893769 3.552614 15 H 5.101969 4.475002 5.542112 5.525097 4.602211 16 O 5.584212 4.121559 3.634624 2.321146 1.227406 17 C 4.874666 3.699292 2.425749 1.467362 2.473344 18 H 5.748374 4.453820 3.322688 2.070598 2.469213 19 H 5.085705 4.048083 2.748759 2.111942 3.151373 20 H 4.972044 3.973580 2.653683 2.102397 3.232772 21 O 2.731673 2.282154 1.222424 2.296233 3.625105 22 H 1.089473 2.072756 3.336442 4.458561 4.813349 23 H 1.092340 2.100450 2.704307 4.028940 4.833163 24 H 1.093799 2.108492 2.776978 4.087433 4.839767 6 7 8 9 10 6 C 0.000000 7 C 1.380692 0.000000 8 N 2.270542 1.362373 0.000000 9 C 2.185650 2.115347 1.329875 0.000000 10 N 1.388871 2.199590 2.249613 1.354109 0.000000 11 C 2.540880 3.621094 3.656099 2.526843 1.458441 12 H 3.375215 4.253893 3.978738 2.694285 2.086732 13 H 2.718796 3.986942 4.301251 3.327068 2.083369 14 H 3.022363 4.088297 4.145560 3.071085 2.110868 15 H 3.222536 3.166618 2.135769 1.082680 2.133883 16 O 2.378437 3.624401 4.647560 4.332274 3.079747 17 C 3.717097 4.179468 5.533608 5.873207 5.009952 18 H 3.882101 4.655392 5.955704 6.063375 5.012049 19 H 4.309252 4.653247 5.986458 6.394215 5.594285 20 H 4.356586 4.645087 5.995899 6.453625 5.679549 21 O 4.011831 3.515360 4.719990 5.624601 5.362529 22 H 3.909334 2.531266 2.472464 3.801758 4.524359 23 H 4.396190 3.224625 3.778077 5.021672 5.383150 24 H 4.359564 3.165116 3.648761 4.890705 5.295929 11 12 13 14 15 11 C 0.000000 12 H 1.092569 0.000000 13 H 1.089697 1.791166 0.000000 14 H 1.095012 1.786158 1.773801 0.000000 15 H 2.831399 2.591027 3.761718 3.315584 0.000000 16 O 3.142477 4.145697 2.521083 3.390952 5.212816 17 C 5.639068 6.629392 5.187556 5.886827 6.931875 18 H 5.359154 6.370944 4.770041 5.532559 7.070706 19 H 6.263311 7.178961 5.737361 6.652885 7.448261 20 H 6.366372 7.393404 6.016167 6.483128 7.521922 21 O 6.518700 7.370192 6.439961 6.863028 6.680599 22 H 5.978268 6.420469 6.466756 6.387938 4.499631 23 H 6.777466 7.438851 7.113924 7.051892 5.882669 24 H 6.717051 7.249204 6.941164 7.250838 5.726798 16 17 18 19 20 16 O 0.000000 17 C 2.776457 0.000000 18 H 2.257919 1.088144 0.000000 19 H 3.449862 1.093826 1.790137 0.000000 20 H 3.599079 1.091753 1.796466 1.773037 0.000000 21 O 4.616964 2.683816 3.745820 2.742316 2.570259 22 H 6.027128 5.737239 6.522440 6.010636 5.892006 23 H 6.033764 5.003162 5.925243 5.285590 4.858623 24 H 6.035851 5.092123 6.031267 5.067183 5.252815 21 22 23 24 21 O 0.000000 22 H 3.790060 0.000000 23 H 2.657799 1.793976 0.000000 24 H 2.789683 1.789149 1.774285 0.000000 Stoichiometry C8H10N4O2 Framework group C1[X(C8H10N4O2)] Deg. of freedom 66 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 1.614315 2.605269 0.023221 2 7 0 1.010675 1.272415 0.020434 3 6 0 1.857510 0.167783 -0.003621 4 7 0 1.251920 -1.102273 0.009750 5 6 0 -0.138804 -1.384591 0.001366 6 6 0 -0.910677 -0.176112 0.018184 7 6 0 -0.352080 1.086527 0.013341 8 7 0 -1.304995 2.059589 -0.020754 9 6 0 -2.446355 1.377651 -0.049501 10 7 0 -2.282944 0.033667 -0.024699 11 6 0 -3.316616 -0.992551 0.049103 12 1 0 -4.230490 -0.608733 -0.410492 13 1 0 -2.970142 -1.879508 -0.480711 14 1 0 -3.518282 -1.264939 1.090346 15 1 0 -3.427735 1.833412 -0.086563 16 8 0 -0.577328 -2.530649 -0.026491 17 6 0 2.183375 -2.235977 -0.006436 18 1 0 1.592065 -3.142462 0.106236 19 1 0 2.735357 -2.258837 -0.950495 20 1 0 2.900414 -2.132624 0.810325 21 8 0 3.073150 0.296043 -0.013062 22 1 0 0.809543 3.332846 0.122845 23 1 0 2.315228 2.690406 0.856696 24 1 0 2.160877 2.775503 -0.908813 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0604997 0.7015645 0.4257131 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 927.2466906719 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 230 RedAO= T EigKep= 7.27D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/254260/Gau-26211.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000189 0.000193 0.000915 Ang= -0.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -680.376706880 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0092 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.000031525 -0.000469326 0.000702362 2 7 0.000260229 -0.000331904 -0.000178537 3 6 -0.000386686 0.002877647 -0.000556453 4 7 0.000084046 -0.000520296 0.001238325 5 6 0.000082424 -0.000778327 -0.002185672 6 6 0.000882987 0.000262652 0.000379810 7 6 -0.002464201 -0.000025885 -0.001671128 8 7 0.001425271 -0.001855605 0.000508530 9 6 -0.001211923 0.002105418 -0.001849138 10 7 0.001565148 -0.000583600 0.001396680 11 6 -0.000650906 -0.000630864 0.000191668 12 1 0.000080807 0.000112348 0.000031165 13 1 -0.000143466 -0.000002708 0.000072612 14 1 0.000061839 -0.000084899 -0.000184484 15 1 0.000297630 0.000359095 0.000390084 16 8 0.000370336 0.000334679 0.002138020 17 6 -0.000482143 -0.000018929 -0.000424215 18 1 0.000055876 -0.000083657 0.000081734 19 1 0.000017160 0.000229488 0.000030611 20 1 -0.000015741 -0.000047200 0.000148166 21 8 0.000278194 -0.000963914 -0.000051202 22 1 0.000077110 -0.000013632 -0.000087779 23 1 -0.000152920 -0.000032626 -0.000038871 24 1 0.000000453 0.000162042 -0.000082288 ------------------------------------------------------------------- Cartesian Forces: Max 0.002877647 RMS 0.000868014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002153333 RMS 0.000427713 Search for a local minimum. Step number 6 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -3.07D-04 DEPred=-3.80D-04 R= 8.08D-01 TightC=F SS= 1.41D+00 RLast= 2.69D-01 DXNew= 2.7256D+00 8.0781D-01 Trust test= 8.08D-01 RLast= 2.69D-01 DXMaxT set to 1.62D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00596 0.00945 0.01046 0.01183 0.01431 Eigenvalues --- 0.01501 0.01734 0.01861 0.01922 0.02226 Eigenvalues --- 0.02271 0.02532 0.02669 0.02867 0.04806 Eigenvalues --- 0.07615 0.07667 0.07691 0.07809 0.07825 Eigenvalues --- 0.07851 0.15664 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16014 0.16037 0.16120 Eigenvalues --- 0.16445 0.23074 0.23927 0.24932 0.24985 Eigenvalues --- 0.24988 0.24991 0.25005 0.25082 0.25685 Eigenvalues --- 0.27837 0.31963 0.32044 0.32084 0.32106 Eigenvalues --- 0.32145 0.32171 0.32194 0.32338 0.32481 Eigenvalues --- 0.33330 0.37621 0.38369 0.39773 0.40558 Eigenvalues --- 0.41836 0.44973 0.45819 0.46922 0.47262 Eigenvalues --- 0.52638 0.56725 0.65621 0.73925 0.99941 Eigenvalues --- 1.02523 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-5.71404094D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.79415 0.30423 -0.09838 Iteration 1 RMS(Cart)= 0.01375677 RMS(Int)= 0.00021394 Iteration 2 RMS(Cart)= 0.00013501 RMS(Int)= 0.00019702 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00019702 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76501 -0.00048 0.00085 -0.00232 -0.00147 2.76353 R2 2.05881 -0.00005 0.00011 -0.00004 0.00007 2.05888 R3 2.06422 -0.00010 0.00027 -0.00054 -0.00028 2.06395 R4 2.06698 -0.00012 0.00024 -0.00062 -0.00039 2.06660 R5 2.63067 -0.00002 0.00025 -0.00043 -0.00021 2.63046 R6 2.59911 -0.00001 -0.00025 0.00037 0.00014 2.59925 R7 2.65905 0.00057 -0.00014 0.00113 0.00096 2.66002 R8 2.31005 0.00037 -0.00009 0.00036 0.00027 2.31032 R9 2.68174 -0.00073 0.00080 -0.00284 -0.00205 2.67969 R10 2.77291 -0.00046 0.00099 -0.00228 -0.00129 2.77162 R11 2.70996 0.00017 0.00098 -0.00189 -0.00089 2.70907 R12 2.31946 0.00215 -0.00062 0.00252 0.00190 2.32136 R13 2.60913 0.00104 -0.00009 0.00148 0.00140 2.61053 R14 2.62459 -0.00005 -0.00012 -0.00017 -0.00008 2.62450 R15 2.57451 -0.00136 0.00166 -0.00470 -0.00325 2.57126 R16 2.51310 -0.00002 0.00058 -0.00067 -0.00020 2.51290 R17 2.55890 0.00150 -0.00208 0.00507 0.00312 2.56202 R18 2.04597 -0.00028 0.00041 -0.00121 -0.00081 2.04516 R19 2.75605 0.00027 -0.00014 0.00025 0.00011 2.75616 R20 2.06466 -0.00011 0.00008 -0.00030 -0.00022 2.06444 R21 2.05923 -0.00003 0.00044 -0.00066 -0.00022 2.05900 R22 2.06927 -0.00013 0.00022 -0.00052 -0.00030 2.06897 R23 2.05629 0.00006 0.00001 0.00056 0.00057 2.05687 R24 2.06703 -0.00020 0.00034 -0.00100 -0.00066 2.06637 R25 2.06311 -0.00010 0.00034 -0.00067 -0.00033 2.06279 A1 1.87944 0.00011 -0.00018 0.00150 0.00132 1.88076 A2 1.91471 0.00004 -0.00075 0.00128 0.00053 1.91523 A3 1.92442 0.00017 -0.00070 0.00185 0.00115 1.92557 A4 1.93067 -0.00013 0.00095 -0.00248 -0.00154 1.92914 A5 1.92101 -0.00010 0.00042 -0.00127 -0.00085 1.92015 A6 1.89379 -0.00009 0.00026 -0.00085 -0.00059 1.89320 A7 2.06224 0.00000 -0.00027 0.00082 0.00052 2.06276 A8 2.13163 -0.00015 0.00046 -0.00137 -0.00094 2.13069 A9 2.08909 0.00015 -0.00009 0.00055 0.00045 2.08954 A10 2.04232 0.00030 -0.00012 0.00150 0.00121 2.04353 A11 2.11978 -0.00001 -0.00002 0.00021 0.00007 2.11985 A12 2.12089 -0.00027 0.00018 -0.00120 -0.00115 2.11974 A13 2.21589 -0.00009 0.00042 -0.00157 -0.00116 2.21473 A14 2.00872 0.00015 -0.00055 0.00209 0.00155 2.01026 A15 2.05818 -0.00005 0.00009 -0.00041 -0.00032 2.05786 A16 1.93881 -0.00010 -0.00059 0.00105 0.00053 1.93934 A17 2.13651 -0.00023 -0.00006 -0.00115 -0.00121 2.13530 A18 2.20783 0.00034 0.00062 0.00007 0.00070 2.20853 A19 2.15657 0.00049 -0.00010 0.00170 0.00133 2.15790 A20 2.28993 -0.00003 0.00020 0.00008 -0.00014 2.28979 A21 1.83538 -0.00046 0.00010 -0.00172 -0.00138 1.83400 A22 2.12285 -0.00073 0.00057 -0.00275 -0.00215 2.12070 A23 2.21008 0.00004 -0.00023 0.00081 0.00052 2.21060 A24 1.95010 0.00069 -0.00042 0.00214 0.00173 1.95183 A25 1.80760 0.00007 -0.00083 0.00144 0.00053 1.80812 A26 1.98775 -0.00012 0.00068 -0.00216 -0.00105 1.98671 A27 2.16860 0.00046 -0.00096 0.00323 0.00231 2.17091 A28 2.12683 -0.00034 -0.00020 -0.00110 -0.00126 2.12557 A29 1.84389 -0.00018 0.00029 0.00033 0.00015 1.84404 A30 2.20488 0.00088 -0.00009 0.00513 0.00370 2.20858 A31 2.23163 -0.00072 0.00272 -0.00444 -0.00301 2.22862 A32 1.90113 0.00007 -0.00039 0.00109 0.00070 1.90183 A33 1.89945 0.00026 -0.00016 0.00168 0.00152 1.90097 A34 1.93230 -0.00031 -0.00159 0.00137 -0.00022 1.93208 A35 1.92556 -0.00009 0.00102 -0.00182 -0.00080 1.92476 A36 1.91064 0.00003 0.00063 -0.00148 -0.00085 1.90979 A37 1.89485 0.00004 0.00049 -0.00085 -0.00036 1.89449 A38 1.87291 0.00007 0.00043 0.00044 0.00087 1.87378 A39 1.92410 0.00008 -0.00091 0.00171 0.00080 1.92490 A40 1.91295 0.00012 -0.00061 0.00179 0.00118 1.91413 A41 1.92429 -0.00010 0.00005 -0.00079 -0.00074 1.92356 A42 1.93724 -0.00009 0.00095 -0.00244 -0.00149 1.93575 A43 1.89255 -0.00009 0.00007 -0.00065 -0.00059 1.89197 D1 -3.06466 0.00002 0.00154 -0.00466 -0.00312 -3.06778 D2 0.10041 -0.00003 -0.00057 -0.00474 -0.00531 0.09509 D3 -0.96238 -0.00005 0.00214 -0.00602 -0.00388 -0.96626 D4 2.20268 -0.00010 0.00003 -0.00610 -0.00607 2.19661 D5 1.12233 -0.00003 0.00155 -0.00512 -0.00356 1.11877 D6 -1.99579 -0.00008 -0.00056 -0.00520 -0.00576 -2.00155 D7 3.12920 0.00054 -0.00053 0.02081 0.02027 -3.13372 D8 0.00861 -0.00039 -0.00636 -0.00682 -0.01320 -0.00459 D9 -0.03528 0.00057 0.00153 0.02086 0.02239 -0.01289 D10 3.12732 -0.00035 -0.00430 -0.00678 -0.01108 3.11624 D11 -3.13529 -0.00028 -0.00081 -0.00680 -0.00760 3.14030 D12 0.02637 -0.00035 0.00433 -0.02041 -0.01612 0.01024 D13 0.03013 -0.00032 -0.00294 -0.00688 -0.00983 0.02030 D14 -3.09140 -0.00040 0.00219 -0.02049 -0.01835 -3.10976 D15 0.03879 -0.00040 0.00191 -0.02127 -0.01933 0.01946 D16 -3.13398 -0.00037 0.00034 -0.01725 -0.01689 3.13232 D17 -3.12381 0.00053 0.00775 0.00640 0.01415 -3.10967 D18 -0.01340 0.00056 0.00618 0.01043 0.01659 0.00319 D19 -0.03119 -0.00007 -0.00351 0.00581 0.00229 -0.02890 D20 3.10212 0.00031 0.00406 0.00136 0.00541 3.10753 D21 -3.14082 -0.00009 -0.00189 0.00165 -0.00024 -3.14107 D22 -0.00752 0.00028 0.00568 -0.00280 0.00288 -0.00464 D23 3.04512 0.00007 0.00012 0.00747 0.00759 3.05271 D24 -1.14205 0.00005 -0.00008 0.00777 0.00769 -1.13436 D25 0.93984 0.00006 -0.00094 0.00913 0.00819 0.94804 D26 -0.12467 0.00009 -0.00129 0.01108 0.00979 -0.11488 D27 1.97135 0.00007 -0.00149 0.01138 0.00988 1.98123 D28 -2.22994 0.00008 -0.00235 0.01274 0.01039 -2.21955 D29 0.02285 0.00039 0.00199 0.01012 0.01205 0.03489 D30 3.10112 0.00032 -0.00388 0.01131 0.00741 3.10852 D31 -3.11004 -0.00001 -0.00599 0.01479 0.00878 -3.10126 D32 -0.03178 -0.00007 -0.01186 0.01599 0.00414 -0.02763 D33 -0.02462 -0.00020 0.00104 -0.00985 -0.00874 -0.03336 D34 3.09964 -0.00014 -0.00340 0.00190 -0.00138 3.09826 D35 -3.11686 -0.00016 0.00566 -0.01081 -0.00515 -3.12201 D36 0.00740 -0.00009 0.00122 0.00095 0.00221 0.00961 D37 -3.08856 -0.00044 -0.00154 -0.00447 -0.00606 -3.09462 D38 0.12832 -0.00023 -0.00059 -0.01802 -0.01831 0.11001 D39 -0.00163 -0.00047 -0.00658 -0.00336 -0.00998 -0.01161 D40 -3.06793 -0.00026 -0.00564 -0.01690 -0.02224 -3.09017 D41 3.11321 0.00068 0.00000 0.01432 0.01439 3.12760 D42 -0.01000 0.00062 0.00469 0.00189 0.00660 -0.00340 D43 0.00908 -0.00097 -0.00938 -0.00428 -0.01368 -0.00459 D44 -3.13542 -0.00026 0.00627 -0.01719 -0.01085 3.13692 D45 -0.00482 0.00093 0.01037 0.00497 0.01538 0.01055 D46 3.05994 0.00081 0.00867 0.01935 0.02821 3.08815 D47 3.13961 0.00025 -0.00487 0.01753 0.01262 -3.13096 D48 -0.07882 0.00013 -0.00657 0.03191 0.02545 -0.05336 D49 -2.73633 -0.00022 -0.00040 0.00367 0.00337 -2.73296 D50 -0.63624 -0.00013 0.00051 0.00311 0.00373 -0.63251 D51 1.44506 -0.00011 0.00006 0.00394 0.00410 1.44916 D52 0.49714 -0.00001 0.00153 -0.01321 -0.01178 0.48536 D53 2.59722 0.00008 0.00244 -0.01376 -0.01142 2.58581 D54 -1.60466 0.00010 0.00199 -0.01293 -0.01105 -1.61571 Item Value Threshold Converged? Maximum Force 0.002153 0.000450 NO RMS Force 0.000428 0.000300 NO Maximum Displacement 0.072050 0.001800 NO RMS Displacement 0.013760 0.001200 NO Predicted change in Energy=-1.154610D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031182 -0.029696 0.003361 2 7 0 0.009474 0.031813 1.464303 3 6 0 1.219017 -0.074774 2.144932 4 7 0 1.170164 -0.022424 3.550729 5 6 0 0.011541 0.106392 4.358080 6 6 0 -1.168969 0.220768 3.552806 7 6 0 -1.162067 0.165402 2.172503 8 7 0 -2.418577 0.245442 1.656598 9 6 0 -3.192744 0.345716 2.733122 10 7 0 -2.508456 0.328912 3.903401 11 6 0 -3.043730 0.480584 5.251619 12 1 0 -4.077676 0.128111 5.264885 13 1 0 -2.436189 -0.105093 5.940863 14 1 0 -3.012520 1.529255 5.564701 15 1 0 -4.271031 0.433727 2.704450 16 8 0 0.062665 0.108405 5.585426 17 6 0 2.466128 -0.150843 4.225367 18 1 0 2.294206 -0.002610 5.289879 19 1 0 2.890503 -1.142469 4.045710 20 1 0 3.159311 0.596533 3.834893 21 8 0 2.276095 -0.220947 1.548367 22 1 0 -0.983814 0.145539 -0.351761 23 1 0 0.710502 0.730867 -0.387732 24 1 0 0.380386 -1.010820 -0.330410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.462398 0.000000 3 C 2.449349 1.391980 0.000000 4 N 3.725742 2.388161 1.407619 0.000000 5 C 4.356889 2.894738 2.527616 1.418033 0.000000 6 C 3.755217 2.405468 2.787818 2.351741 1.433580 7 C 2.483361 1.375464 2.393325 2.715527 2.481448 8 N 2.968201 2.445005 3.684168 4.066761 3.636318 9 C 4.241017 3.458704 4.470616 4.454096 3.600723 10 N 4.667834 3.518158 4.141163 3.712150 2.570337 11 C 6.104071 4.885408 5.303861 4.571974 3.205169 12 H 6.677668 5.581979 6.150628 5.522754 4.188611 13 H 6.430205 5.102901 5.269776 4.327280 2.922552 14 H 6.528625 5.309241 5.672180 4.894755 3.553226 15 H 5.100949 4.474620 5.541864 5.525473 4.602397 16 O 5.583862 4.122178 3.634241 2.320272 1.228412 17 C 4.875344 3.700268 2.426785 1.466681 2.471595 18 H 5.750590 4.456031 3.324445 2.070871 2.467933 19 H 5.074896 4.042639 2.747143 2.111653 3.153673 20 H 4.985779 3.982471 2.659204 2.102514 3.228378 21 O 2.731896 2.282220 1.222567 2.296072 3.623513 22 H 1.089511 2.073076 3.336836 4.460634 4.814028 23 H 1.092193 2.100036 2.705925 4.036113 4.837483 24 H 1.093595 2.108473 2.776113 4.082146 4.833855 6 7 8 9 10 6 C 0.000000 7 C 1.381431 0.000000 8 N 2.271064 1.360655 0.000000 9 C 2.187044 2.114345 1.329771 0.000000 10 N 1.388826 2.198979 2.250148 1.355760 0.000000 11 C 2.543266 3.622286 3.656540 2.526505 1.458498 12 H 3.376444 4.250293 3.973173 2.690777 2.087202 13 H 2.723022 3.987116 4.298617 3.326441 2.084427 14 H 3.026308 4.097716 4.156225 3.074262 2.110644 15 H 3.223018 3.165536 2.136593 1.082253 2.134277 16 O 2.379305 3.626467 4.648767 4.334703 3.080341 17 C 3.715422 4.180677 5.533169 5.873346 5.008025 18 H 3.880837 4.657476 5.955886 6.063411 5.009770 19 H 4.310531 4.652178 5.985022 6.398709 5.597676 20 H 4.353709 4.650132 5.998423 6.451776 5.674496 21 O 4.010156 3.515647 4.719023 5.624318 5.361013 22 H 3.909678 2.530627 2.470229 3.799466 4.523777 23 H 4.395503 3.221966 3.769093 5.012324 5.379319 24 H 4.358518 3.166581 3.655214 4.898232 5.297683 11 12 13 14 15 11 C 0.000000 12 H 1.092455 0.000000 13 H 1.089578 1.790478 0.000000 14 H 1.094854 1.785399 1.773344 0.000000 15 H 2.827814 2.585848 3.759167 3.311354 0.000000 16 O 3.146369 4.152778 2.533020 3.387625 5.214094 17 C 5.640073 6.631726 5.194009 5.884907 6.931394 18 H 5.359897 6.373272 4.776078 5.530233 7.069453 19 H 6.269262 7.187231 5.748165 6.655157 7.454592 20 H 6.363826 7.391771 6.019719 6.477168 7.517605 21 O 6.519721 7.369176 6.443063 6.867575 6.680568 22 H 5.979413 6.412409 6.462919 6.405843 4.497696 23 H 6.779320 7.432499 7.116994 7.066100 5.870737 24 H 6.716242 7.244226 6.934141 7.260587 5.738708 16 17 18 19 20 16 O 0.000000 17 C 2.773735 0.000000 18 H 2.253763 1.088447 0.000000 19 H 3.454284 1.093477 1.789638 0.000000 20 H 3.590523 1.091579 1.795652 1.772239 0.000000 21 O 4.615798 2.684652 3.747921 2.731926 2.583901 22 H 6.028821 5.739341 6.526520 6.000587 5.907364 23 H 6.040345 5.014012 5.939812 5.283673 4.883162 24 H 6.029157 5.083797 6.022196 5.046628 5.258875 21 22 23 24 21 O 0.000000 22 H 3.791017 0.000000 23 H 2.665617 1.792933 0.000000 24 H 2.783419 1.788480 1.773622 0.000000 Stoichiometry C8H10N4O2 Framework group C1[X(C8H10N4O2)] Deg. of freedom 66 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 1.611824 2.606152 0.006107 2 7 0 1.009730 1.273506 0.018199 3 6 0 1.857009 0.169112 0.011797 4 7 0 1.252826 -1.102246 0.013826 5 6 0 -0.136771 -1.384444 -0.000318 6 6 0 -0.909231 -0.176962 0.020745 7 6 0 -0.353083 1.087533 0.010688 8 7 0 -1.305386 2.058925 -0.019313 9 6 0 -2.447056 1.377220 -0.031880 10 7 0 -2.281769 0.031651 -0.017452 11 6 0 -3.317799 -0.993513 0.036356 12 1 0 -4.230087 -0.600580 -0.418388 13 1 0 -2.973309 -1.872757 -0.507185 14 1 0 -3.522714 -1.282648 1.072269 15 1 0 -3.429510 1.830721 -0.051699 16 8 0 -0.574055 -2.531937 -0.032580 17 6 0 2.183663 -2.235526 -0.005418 18 1 0 1.591570 -3.143783 0.090558 19 1 0 2.745974 -2.248454 -0.943145 20 1 0 2.892067 -2.143235 0.819925 21 8 0 3.072633 0.297670 -0.008281 22 1 0 0.806676 3.335369 0.089859 23 1 0 2.306430 2.704627 0.843191 24 1 0 2.165141 2.764600 -0.923777 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0601054 0.7017350 0.4256760 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 927.2325402893 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 230 RedAO= T EigKep= 7.26D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/254260/Gau-26211.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000080 0.000082 -0.000262 Ang= -0.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -680.376802508 A.U. after 11 cycles NFock= 11 Conv=0.94D-08 -V/T= 2.0092 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 0.000042927 -0.000191393 0.000115620 2 7 0.000237475 0.000482107 0.000000289 3 6 -0.000267780 -0.001939398 -0.000254161 4 7 -0.000106170 0.000436023 0.000504027 5 6 0.000403029 -0.000171187 -0.000528584 6 6 -0.000150554 -0.000676332 0.000109388 7 6 -0.000914610 0.000411126 -0.000687332 8 7 0.000552300 -0.000129315 0.000105462 9 6 -0.000208419 0.000247828 -0.000338220 10 7 0.000433575 0.000265484 0.000236956 11 6 -0.000364943 0.000119137 0.000216527 12 1 0.000067240 0.000032107 -0.000127433 13 1 0.000030590 -0.000081880 0.000006187 14 1 0.000102109 0.000002101 -0.000033584 15 1 0.000006069 -0.000123593 0.000246978 16 8 -0.000176474 0.000180312 0.000873872 17 6 -0.000079956 0.000094235 -0.000061473 18 1 -0.000053229 -0.000025983 -0.000182280 19 1 -0.000026764 0.000007759 -0.000158103 20 1 0.000094475 0.000076999 0.000023970 21 8 0.000261896 0.000899764 -0.000091879 22 1 0.000048295 0.000058035 0.000086896 23 1 -0.000048898 0.000043177 -0.000133901 24 1 0.000117817 -0.000017114 0.000070778 ------------------------------------------------------------------- Cartesian Forces: Max 0.001939398 RMS 0.000375993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000866250 RMS 0.000187030 Search for a local minimum. Step number 7 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -9.56D-05 DEPred=-1.15D-04 R= 8.28D-01 TightC=F SS= 1.41D+00 RLast= 8.98D-02 DXNew= 2.7256D+00 2.6941D-01 Trust test= 8.28D-01 RLast= 8.98D-02 DXMaxT set to 1.62D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00556 0.00959 0.01048 0.01173 0.01426 Eigenvalues --- 0.01478 0.01606 0.01852 0.02098 0.02232 Eigenvalues --- 0.02475 0.02564 0.02754 0.03184 0.05170 Eigenvalues --- 0.07607 0.07657 0.07688 0.07801 0.07810 Eigenvalues --- 0.07840 0.15642 0.15990 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16016 0.16095 0.16194 Eigenvalues --- 0.16451 0.22942 0.23866 0.24824 0.24982 Eigenvalues --- 0.24992 0.24995 0.25031 0.25096 0.25763 Eigenvalues --- 0.27996 0.31963 0.32050 0.32084 0.32110 Eigenvalues --- 0.32141 0.32173 0.32215 0.32338 0.32542 Eigenvalues --- 0.33325 0.37488 0.38203 0.39786 0.40471 Eigenvalues --- 0.41843 0.45064 0.45856 0.46855 0.47189 Eigenvalues --- 0.52493 0.55978 0.65490 0.73525 0.99940 Eigenvalues --- 1.00884 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.31631860D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.90840 0.11564 -0.03635 0.01231 Iteration 1 RMS(Cart)= 0.00902664 RMS(Int)= 0.00006016 Iteration 2 RMS(Cart)= 0.00006256 RMS(Int)= 0.00002562 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002562 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76353 -0.00013 0.00003 -0.00091 -0.00088 2.76265 R2 2.05888 -0.00006 -0.00002 -0.00002 -0.00004 2.05884 R3 2.06395 0.00005 -0.00001 0.00014 0.00013 2.06408 R4 2.06660 0.00003 0.00001 0.00002 0.00003 2.06662 R5 2.63046 -0.00011 -0.00001 -0.00031 -0.00031 2.63015 R6 2.59925 0.00025 0.00001 0.00071 0.00072 2.59997 R7 2.66002 0.00025 -0.00007 0.00081 0.00075 2.66076 R8 2.31032 0.00016 -0.00001 0.00020 0.00019 2.31051 R9 2.67969 -0.00001 0.00009 -0.00096 -0.00087 2.67882 R10 2.77162 -0.00024 0.00000 -0.00105 -0.00105 2.77058 R11 2.70907 0.00026 -0.00003 -0.00018 -0.00022 2.70885 R12 2.32136 0.00087 -0.00010 0.00145 0.00136 2.32272 R13 2.61053 0.00046 -0.00012 0.00116 0.00104 2.61156 R14 2.62450 -0.00015 0.00003 -0.00037 -0.00037 2.62413 R15 2.57126 -0.00045 0.00010 -0.00212 -0.00199 2.56927 R16 2.51290 0.00017 -0.00006 -0.00004 -0.00008 2.51282 R17 2.56202 0.00019 -0.00003 0.00156 0.00152 2.56353 R18 2.04516 -0.00002 0.00002 -0.00028 -0.00026 2.04491 R19 2.75616 0.00012 0.00002 0.00021 0.00022 2.75638 R20 2.06444 -0.00007 0.00001 -0.00020 -0.00019 2.06425 R21 2.05900 0.00006 -0.00003 0.00023 0.00020 2.05921 R22 2.06897 -0.00001 0.00000 -0.00003 -0.00003 2.06894 R23 2.05687 -0.00017 -0.00005 -0.00008 -0.00014 2.05673 R24 2.06637 0.00001 0.00002 -0.00014 -0.00012 2.06625 R25 2.06279 0.00010 -0.00001 0.00027 0.00026 2.06304 A1 1.88076 -0.00012 -0.00010 0.00015 0.00005 1.88081 A2 1.91523 0.00020 0.00004 0.00123 0.00128 1.91651 A3 1.92557 -0.00012 -0.00002 -0.00019 -0.00021 1.92535 A4 1.92914 -0.00007 0.00003 -0.00123 -0.00120 1.92794 A5 1.92015 0.00013 0.00003 0.00036 0.00039 1.92055 A6 1.89320 -0.00003 0.00002 -0.00032 -0.00030 1.89291 A7 2.06276 -0.00020 -0.00002 -0.00035 -0.00037 2.06239 A8 2.13069 0.00010 0.00003 0.00003 0.00006 2.13075 A9 2.08954 0.00010 -0.00003 0.00035 0.00033 2.08987 A10 2.04353 0.00006 -0.00010 0.00062 0.00051 2.04405 A11 2.11985 0.00001 0.00000 0.00017 0.00011 2.11996 A12 2.11974 -0.00006 0.00008 -0.00061 -0.00058 2.11915 A13 2.21473 0.00010 0.00006 -0.00052 -0.00045 2.21428 A14 2.01026 -0.00041 -0.00008 -0.00055 -0.00063 2.00963 A15 2.05786 0.00031 0.00002 0.00112 0.00113 2.05898 A16 1.93934 -0.00018 0.00002 -0.00015 -0.00015 1.93919 A17 2.13530 0.00036 0.00012 0.00071 0.00080 2.13610 A18 2.20853 -0.00018 -0.00013 -0.00050 -0.00065 2.20788 A19 2.15790 0.00020 -0.00011 0.00121 0.00113 2.15903 A20 2.28979 -0.00013 -0.00001 -0.00037 -0.00035 2.28944 A21 1.83400 -0.00006 0.00012 -0.00053 -0.00045 1.83355 A22 2.12070 -0.00028 0.00013 -0.00167 -0.00155 2.11915 A23 2.21060 0.00019 -0.00002 0.00097 0.00094 2.21154 A24 1.95183 0.00010 -0.00011 0.00076 0.00065 1.95248 A25 1.80812 -0.00002 0.00005 0.00024 0.00031 1.80843 A26 1.98671 0.00003 0.00002 -0.00035 -0.00039 1.98632 A27 2.17091 0.00023 -0.00009 0.00218 0.00209 2.17299 A28 2.12557 -0.00026 0.00013 -0.00183 -0.00170 2.12387 A29 1.84404 -0.00005 -0.00005 -0.00015 -0.00014 1.84390 A30 2.20858 0.00027 -0.00034 0.00257 0.00240 2.21098 A31 2.22862 -0.00022 -0.00007 -0.00210 -0.00201 2.22661 A32 1.90183 -0.00016 -0.00002 -0.00056 -0.00058 1.90125 A33 1.90097 -0.00002 -0.00012 0.00065 0.00053 1.90150 A34 1.93208 -0.00006 0.00021 -0.00055 -0.00034 1.93174 A35 1.92476 0.00008 -0.00005 -0.00002 -0.00007 1.92469 A36 1.90979 0.00011 0.00001 0.00026 0.00027 1.91006 A37 1.89449 0.00005 -0.00002 0.00022 0.00020 1.89469 A38 1.87378 -0.00010 -0.00013 0.00026 0.00013 1.87391 A39 1.92490 -0.00016 0.00004 -0.00075 -0.00072 1.92419 A40 1.91413 0.00013 -0.00003 0.00120 0.00117 1.91529 A41 1.92356 0.00013 0.00006 0.00024 0.00030 1.92386 A42 1.93575 0.00001 0.00002 -0.00062 -0.00060 1.93516 A43 1.89197 0.00000 0.00004 -0.00032 -0.00028 1.89169 D1 -3.06778 -0.00001 0.00010 -0.00394 -0.00384 -3.07162 D2 0.09509 -0.00002 0.00057 -0.00532 -0.00474 0.09035 D3 -0.96626 -0.00005 0.00009 -0.00462 -0.00453 -0.97079 D4 2.19661 -0.00006 0.00057 -0.00600 -0.00543 2.19118 D5 1.11877 -0.00003 0.00014 -0.00436 -0.00423 1.11454 D6 -2.00155 -0.00004 0.00061 -0.00574 -0.00513 -2.00667 D7 -3.13372 -0.00014 -0.00176 0.00213 0.00037 -3.13335 D8 -0.00459 0.00052 0.00199 0.01843 0.02043 0.01584 D9 -0.01289 -0.00013 -0.00222 0.00347 0.00124 -0.01164 D10 3.11624 0.00052 0.00153 0.01977 0.02130 3.13754 D11 3.14030 0.00000 0.00074 -0.00275 -0.00202 3.13828 D12 0.01024 -0.00003 0.00090 -0.00869 -0.00779 0.00246 D13 0.02030 -0.00001 0.00122 -0.00414 -0.00292 0.01738 D14 -3.10976 -0.00003 0.00138 -0.01007 -0.00869 -3.11844 D15 0.01946 0.00025 0.00155 0.00302 0.00457 0.02403 D16 3.13232 0.00028 0.00151 0.00540 0.00691 3.13923 D17 -3.10967 -0.00041 -0.00221 -0.01329 -0.01549 -3.12515 D18 0.00319 -0.00038 -0.00224 -0.01091 -0.01315 -0.00995 D19 -0.02890 -0.00019 0.00021 -0.00793 -0.00771 -0.03661 D20 3.10753 0.00006 -0.00098 0.00392 0.00295 3.11048 D21 -3.14107 -0.00021 0.00025 -0.01034 -0.01008 3.13204 D22 -0.00464 0.00004 -0.00094 0.00151 0.00058 -0.00407 D23 3.05271 0.00005 -0.00073 0.00820 0.00747 3.06018 D24 -1.13436 0.00005 -0.00071 0.00822 0.00751 -1.12685 D25 0.94804 0.00003 -0.00066 0.00811 0.00745 0.95549 D26 -0.11488 0.00008 -0.00076 0.01033 0.00957 -0.10531 D27 1.98123 0.00008 -0.00075 0.01035 0.00960 1.99083 D28 -2.21955 0.00005 -0.00069 0.01023 0.00954 -2.21001 D29 0.03489 0.00004 -0.00137 0.00715 0.00579 0.04068 D30 3.10852 0.00030 -0.00017 0.01394 0.01377 3.12229 D31 -3.10126 -0.00022 -0.00011 -0.00531 -0.00542 -3.10668 D32 -0.02763 0.00003 0.00108 0.00148 0.00256 -0.02507 D33 -0.03336 0.00005 0.00072 -0.00167 -0.00096 -0.03432 D34 3.09826 0.00007 0.00058 0.00346 0.00403 3.10229 D35 -3.12201 -0.00014 -0.00021 -0.00695 -0.00716 -3.12917 D36 0.00961 -0.00012 -0.00035 -0.00182 -0.00218 0.00744 D37 -3.09462 -0.00014 0.00067 -0.00784 -0.00716 -3.10178 D38 0.11001 -0.00013 0.00185 -0.01306 -0.01125 0.09875 D39 -0.01161 0.00009 0.00169 -0.00193 -0.00024 -0.01185 D40 -3.09017 0.00010 0.00287 -0.00715 -0.00433 -3.09451 D41 3.12760 0.00012 -0.00130 0.01026 0.00896 3.13656 D42 -0.00340 0.00010 -0.00115 0.00483 0.00367 0.00027 D43 -0.00459 -0.00004 0.00235 -0.00626 -0.00391 -0.00850 D44 3.13692 0.00003 0.00026 -0.00321 -0.00297 3.13395 D45 0.01055 -0.00003 -0.00262 0.00532 0.00269 0.01324 D46 3.08815 -0.00002 -0.00377 0.01085 0.00705 3.09519 D47 -3.13096 -0.00010 -0.00058 0.00235 0.00178 -3.12918 D48 -0.05336 -0.00009 -0.00173 0.00788 0.00613 -0.04723 D49 -2.73296 -0.00005 -0.00037 -0.00249 -0.00287 -2.73583 D50 -0.63251 -0.00006 -0.00051 -0.00246 -0.00298 -0.63549 D51 1.44916 -0.00005 -0.00049 -0.00211 -0.00261 1.44655 D52 0.48536 -0.00005 0.00099 -0.00897 -0.00796 0.47739 D53 2.58581 -0.00006 0.00085 -0.00894 -0.00808 2.57773 D54 -1.61571 -0.00005 0.00087 -0.00859 -0.00771 -1.62342 Item Value Threshold Converged? Maximum Force 0.000866 0.000450 NO RMS Force 0.000187 0.000300 YES Maximum Displacement 0.039558 0.001800 NO RMS Displacement 0.009027 0.001200 NO Predicted change in Energy=-3.208295D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031325 -0.035978 0.003936 2 7 0 0.008808 0.025760 1.464392 3 6 0 1.218198 -0.079683 2.145138 4 7 0 1.169743 -0.027693 3.551359 5 6 0 0.010840 0.094562 4.358518 6 6 0 -1.169087 0.212592 3.553126 7 6 0 -1.163410 0.159537 2.172178 8 7 0 -2.418437 0.248010 1.656817 9 6 0 -3.191883 0.355946 2.733062 10 7 0 -2.507409 0.331194 3.904022 11 6 0 -3.044886 0.480073 5.251802 12 1 0 -4.082818 0.139652 5.259077 13 1 0 -2.446682 -0.117368 5.939283 14 1 0 -3.002323 1.526280 5.571658 15 1 0 -4.269157 0.454660 2.706318 16 8 0 0.061378 0.099963 5.586597 17 6 0 2.467009 -0.145861 4.224161 18 1 0 2.294227 -0.006716 5.289685 19 1 0 2.901852 -1.131516 4.037208 20 1 0 3.152436 0.611566 3.839019 21 8 0 2.277915 -0.203878 1.548070 22 1 0 -0.984321 0.134379 -0.351634 23 1 0 0.706418 0.727779 -0.388448 24 1 0 0.385666 -1.015473 -0.329252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.461934 0.000000 3 C 2.448534 1.391818 0.000000 4 N 3.725624 2.388736 1.408016 0.000000 5 C 4.356586 2.894944 2.527276 1.417571 0.000000 6 C 3.754934 2.405234 2.786931 2.351142 1.433463 7 C 2.483322 1.375846 2.393745 2.716763 2.482573 8 N 2.968838 2.444983 3.683877 4.066982 3.636499 9 C 4.241557 3.458753 4.470374 4.454276 3.601092 10 N 4.668046 3.518015 4.140367 3.711418 2.569852 11 C 6.104873 4.886299 5.304580 4.573011 3.206873 12 H 6.676340 5.581577 6.151868 5.525731 4.191786 13 H 6.432377 5.106325 5.275253 4.334599 2.929700 14 H 6.530176 5.309247 5.668594 4.889026 3.549743 15 H 5.102719 4.475189 5.541796 5.525251 4.601936 16 O 5.584396 4.123207 3.635126 2.320983 1.229130 17 C 4.873902 3.699801 2.426159 1.466126 2.471563 18 H 5.749845 4.456126 3.324355 2.070430 2.468033 19 H 5.070247 4.040838 2.742439 2.110610 3.156653 20 H 4.986833 3.983016 2.662393 2.102967 3.225957 21 O 2.731246 2.282232 1.222668 2.296139 3.623163 22 H 1.089490 2.072693 3.336283 4.460899 4.814298 23 H 1.092263 2.100597 2.707946 4.038253 4.839264 24 H 1.093610 2.107925 2.773341 4.080396 4.831963 6 7 8 9 10 6 C 0.000000 7 C 1.381979 0.000000 8 N 2.271149 1.359602 0.000000 9 C 2.187409 2.113734 1.329727 0.000000 10 N 1.388632 2.198882 2.250503 1.356563 0.000000 11 C 2.544733 3.623090 3.656530 2.526077 1.458615 12 H 3.377190 4.248798 3.969657 2.687247 2.086809 13 H 2.726694 3.989303 4.298117 3.325537 2.084990 14 H 3.026714 4.099519 4.159433 3.076238 2.110493 15 H 3.222749 3.165133 2.137597 1.082118 2.133892 16 O 2.379439 3.627935 4.649147 4.334961 3.079479 17 C 3.714832 4.181369 5.532990 5.873521 5.007485 18 H 3.880500 4.658513 5.955822 6.063435 5.008987 19 H 4.314337 4.655267 5.989560 6.406789 5.605120 20 H 4.349308 4.648572 5.994064 6.445065 5.667158 21 O 4.009429 3.516291 4.719296 5.624616 5.360610 22 H 3.909912 2.530283 2.470522 3.799708 4.524284 23 H 4.395332 3.221174 3.765369 5.007877 5.376919 24 H 4.358700 3.168191 3.661127 4.904836 5.301321 11 12 13 14 15 11 C 0.000000 12 H 1.092356 0.000000 13 H 1.089685 1.790441 0.000000 14 H 1.094837 1.785473 1.773545 0.000000 15 H 2.824709 2.578863 3.755089 3.311104 0.000000 16 O 3.147291 4.157307 2.542043 3.379477 5.212998 17 C 5.641704 6.637228 5.204499 5.875832 6.931119 18 H 5.361392 6.378797 4.786485 5.521144 7.068569 19 H 6.279821 7.203779 5.766559 6.654149 7.463953 20 H 6.357676 7.388380 6.024332 6.459087 7.509173 21 O 6.520554 7.372144 6.450740 6.860293 6.681270 22 H 5.980296 6.409430 6.463553 6.410547 4.499311 23 H 6.778352 7.428136 7.120146 7.065071 5.865877 24 H 6.719636 7.247833 6.937097 7.263589 5.748335 16 17 18 19 20 16 O 0.000000 17 C 2.775559 0.000000 18 H 2.255028 1.088374 0.000000 19 H 3.462000 1.093414 1.789716 0.000000 20 H 3.587535 1.091714 1.795334 1.772119 0.000000 21 O 4.616823 2.683390 3.746841 2.728666 2.584218 22 H 6.029698 5.738302 6.526352 5.997230 5.907795 23 H 6.042466 5.013890 5.941533 5.278574 4.885488 24 H 6.028817 5.081514 6.019356 5.040896 5.260871 21 22 23 24 21 O 0.000000 22 H 3.790182 0.000000 23 H 2.662272 1.792226 0.000000 24 H 2.786330 1.788721 1.773502 0.000000 Stoichiometry C8H10N4O2 Framework group C1[X(C8H10N4O2)] Deg. of freedom 66 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 1.612916 2.605321 -0.001513 2 7 0 1.010001 1.273568 0.011814 3 6 0 1.856761 0.168973 0.006917 4 7 0 1.252571 -1.102819 0.009650 5 6 0 -0.136580 -1.384545 -0.010342 6 6 0 -0.908605 -0.176984 0.013937 7 6 0 -0.353324 1.088501 0.005061 8 7 0 -1.305194 2.059061 -0.016685 9 6 0 -2.447033 1.377621 -0.020691 10 7 0 -2.281265 0.031245 -0.013374 11 6 0 -3.319017 -0.992444 0.038489 12 1 0 -4.233936 -0.592416 -0.404392 13 1 0 -2.981497 -1.866916 -0.517200 14 1 0 -3.515650 -1.291618 1.073138 15 1 0 -3.430361 1.829244 -0.029747 16 8 0 -0.575273 -2.532377 -0.038423 17 6 0 2.184025 -2.235005 0.001163 18 1 0 1.591560 -3.143775 0.088784 19 1 0 2.757793 -2.246010 -0.929549 20 1 0 2.882520 -2.144044 0.835232 21 8 0 3.072712 0.296944 0.008441 22 1 0 0.808032 3.335362 0.077172 23 1 0 2.304170 2.707089 0.838041 24 1 0 2.170207 2.760523 -0.929587 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0602177 0.7015665 0.4256235 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 927.1971878806 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 230 RedAO= T EigKep= 7.26D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/254260/Gau-26211.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000047 0.000030 0.000092 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -680.376824107 A.U. after 11 cycles NFock= 11 Conv=0.82D-08 -V/T= 2.0092 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 0.000022880 -0.000042312 -0.000225529 2 7 -0.000012693 -0.000411091 0.000179352 3 6 0.000238576 0.000933519 -0.000220276 4 7 -0.000304695 -0.000436230 0.000095550 5 6 0.000451766 0.000918116 0.000433756 6 6 -0.000445202 -0.000881513 -0.000096131 7 6 0.000124833 0.000242753 0.000029507 8 7 -0.000036234 0.000425202 -0.000213004 9 6 0.000162619 -0.000243696 0.000456529 10 7 -0.000144474 0.000219110 -0.000406556 11 6 -0.000044310 0.000227950 0.000172622 12 1 0.000025850 0.000025212 -0.000109156 13 1 0.000004933 -0.000024792 -0.000028969 14 1 0.000106306 -0.000032726 0.000027203 15 1 -0.000081615 -0.000231781 0.000047721 16 8 -0.000188170 -0.000238266 -0.000146573 17 6 0.000159175 -0.000068851 0.000120807 18 1 -0.000093162 -0.000036254 -0.000113956 19 1 0.000055503 0.000007529 -0.000098315 20 1 -0.000016279 0.000078655 -0.000028131 21 8 -0.000056178 -0.000455094 0.000006176 22 1 -0.000001787 -0.000013030 0.000089018 23 1 -0.000004050 0.000044503 -0.000006960 24 1 0.000076407 -0.000006915 0.000035315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000933519 RMS 0.000268167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000360581 RMS 0.000108883 Search for a local minimum. Step number 8 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -2.16D-05 DEPred=-3.21D-05 R= 6.73D-01 TightC=F SS= 1.41D+00 RLast= 5.70D-02 DXNew= 2.7256D+00 1.7104D-01 Trust test= 6.73D-01 RLast= 5.70D-02 DXMaxT set to 1.62D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00500 0.00918 0.01012 0.01125 0.01425 Eigenvalues --- 0.01444 0.01576 0.01851 0.02183 0.02196 Eigenvalues --- 0.02524 0.02726 0.02873 0.04566 0.05338 Eigenvalues --- 0.07605 0.07656 0.07696 0.07800 0.07803 Eigenvalues --- 0.07841 0.15694 0.15943 0.15999 0.16000 Eigenvalues --- 0.16001 0.16003 0.16054 0.16060 0.16159 Eigenvalues --- 0.16471 0.22961 0.23868 0.24586 0.24984 Eigenvalues --- 0.24993 0.24994 0.25025 0.25070 0.25595 Eigenvalues --- 0.28099 0.31963 0.32050 0.32083 0.32112 Eigenvalues --- 0.32138 0.32173 0.32206 0.32338 0.32555 Eigenvalues --- 0.33331 0.37430 0.38271 0.39782 0.40423 Eigenvalues --- 0.42013 0.45447 0.45856 0.46828 0.47104 Eigenvalues --- 0.52664 0.55797 0.65496 0.73204 0.99937 Eigenvalues --- 1.00735 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-4.90849489D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.73897 0.30359 -0.02114 -0.06269 0.04127 Iteration 1 RMS(Cart)= 0.00411461 RMS(Int)= 0.00010514 Iteration 2 RMS(Cart)= 0.00001417 RMS(Int)= 0.00010437 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76265 0.00011 0.00000 -0.00004 -0.00003 2.76262 R2 2.05884 -0.00003 -0.00002 -0.00007 -0.00010 2.05874 R3 2.06408 0.00003 -0.00015 0.00026 0.00011 2.06419 R4 2.06662 0.00002 -0.00010 0.00016 0.00006 2.06669 R5 2.63015 -0.00005 0.00005 -0.00023 -0.00016 2.62999 R6 2.59997 0.00012 -0.00023 0.00065 0.00042 2.60039 R7 2.66076 0.00011 -0.00005 0.00038 0.00034 2.66110 R8 2.31051 -0.00001 -0.00001 0.00005 0.00004 2.31054 R9 2.67882 0.00007 -0.00010 0.00004 -0.00006 2.67876 R10 2.77058 0.00004 0.00003 -0.00029 -0.00025 2.77032 R11 2.70885 0.00024 -0.00005 0.00027 0.00020 2.70906 R12 2.32272 -0.00016 -0.00008 0.00029 0.00020 2.32292 R13 2.61156 0.00000 -0.00023 0.00041 0.00019 2.61175 R14 2.62413 -0.00013 0.00034 -0.00057 -0.00033 2.62380 R15 2.56927 0.00015 0.00017 -0.00050 -0.00020 2.56907 R16 2.51282 0.00020 -0.00028 0.00029 0.00006 2.51288 R17 2.56353 -0.00036 0.00060 -0.00058 -0.00007 2.56346 R18 2.04491 0.00006 -0.00008 0.00015 0.00007 2.04498 R19 2.75638 0.00004 0.00029 -0.00009 0.00021 2.75659 R20 2.06425 -0.00003 -0.00001 -0.00010 -0.00010 2.06415 R21 2.05921 0.00000 -0.00018 0.00023 0.00005 2.05926 R22 2.06894 -0.00002 -0.00010 0.00004 -0.00005 2.06889 R23 2.05673 -0.00010 0.00007 -0.00039 -0.00032 2.05641 R24 2.06625 0.00003 -0.00010 0.00017 0.00007 2.06632 R25 2.06304 0.00005 -0.00020 0.00038 0.00018 2.06322 A1 1.88081 -0.00011 0.00011 -0.00066 -0.00056 1.88026 A2 1.91651 0.00001 -0.00014 0.00051 0.00037 1.91688 A3 1.92535 -0.00004 0.00021 -0.00037 -0.00015 1.92520 A4 1.92794 0.00004 -0.00002 -0.00018 -0.00020 1.92774 A5 1.92055 0.00008 -0.00014 0.00066 0.00052 1.92107 A6 1.89291 0.00002 -0.00003 0.00004 0.00002 1.89292 A7 2.06239 -0.00010 0.00013 -0.00057 -0.00043 2.06196 A8 2.13075 0.00006 -0.00012 0.00036 0.00025 2.13099 A9 2.08987 0.00004 -0.00006 0.00022 0.00017 2.09004 A10 2.04405 -0.00004 -0.00002 -0.00003 -0.00003 2.04402 A11 2.11996 0.00001 -0.00001 0.00006 0.00005 2.12000 A12 2.11915 0.00003 0.00003 -0.00002 0.00001 2.11916 A13 2.21428 0.00009 -0.00001 0.00024 0.00023 2.21451 A14 2.00963 -0.00021 0.00037 -0.00122 -0.00085 2.00878 A15 2.05898 0.00011 -0.00036 0.00102 0.00066 2.05965 A16 1.93919 -0.00010 0.00008 -0.00030 -0.00026 1.93894 A17 2.13610 0.00024 -0.00029 0.00127 0.00100 2.13710 A18 2.20788 -0.00013 0.00022 -0.00097 -0.00073 2.20714 A19 2.15903 0.00002 -0.00011 0.00043 0.00043 2.15946 A20 2.28944 -0.00009 -0.00010 -0.00038 -0.00028 2.28916 A21 1.83355 0.00007 0.00008 0.00019 0.00013 1.83368 A22 2.11915 0.00000 0.00015 -0.00047 -0.00036 2.11879 A23 2.21154 0.00011 -0.00020 0.00068 0.00050 2.21205 A24 1.95248 -0.00011 0.00006 -0.00021 -0.00014 1.95233 A25 1.80843 -0.00008 0.00010 -0.00008 0.00006 1.80849 A26 1.98632 0.00004 0.00000 0.00019 0.00000 1.98632 A27 2.17299 0.00002 -0.00001 0.00064 0.00069 2.17368 A28 2.12387 -0.00006 0.00008 -0.00083 -0.00069 2.12318 A29 1.84390 0.00008 -0.00021 -0.00005 0.00000 1.84390 A30 2.21098 -0.00013 -0.00084 0.00037 0.00025 2.21123 A31 2.22661 0.00005 -0.00104 -0.00008 -0.00040 2.22621 A32 1.90125 -0.00014 0.00015 -0.00086 -0.00071 1.90054 A33 1.90150 -0.00003 -0.00005 -0.00002 -0.00006 1.90144 A34 1.93174 0.00002 0.00027 -0.00030 -0.00004 1.93171 A35 1.92469 0.00007 -0.00023 0.00043 0.00019 1.92489 A36 1.91006 0.00008 -0.00010 0.00066 0.00055 1.91061 A37 1.89469 -0.00001 -0.00004 0.00011 0.00007 1.89476 A38 1.87391 -0.00014 -0.00009 -0.00055 -0.00064 1.87327 A39 1.92419 0.00002 0.00044 -0.00047 -0.00002 1.92417 A40 1.91529 -0.00006 -0.00013 0.00007 -0.00006 1.91523 A41 1.92386 0.00008 -0.00016 0.00070 0.00054 1.92440 A42 1.93516 0.00008 -0.00003 0.00022 0.00018 1.93534 A43 1.89169 0.00001 -0.00002 0.00002 0.00000 1.89169 D1 -3.07162 -0.00003 0.00043 -0.00398 -0.00356 -3.07518 D2 0.09035 -0.00003 0.00186 -0.00475 -0.00289 0.08747 D3 -0.97079 -0.00005 0.00039 -0.00431 -0.00392 -0.97471 D4 2.19118 -0.00004 0.00183 -0.00508 -0.00325 2.18793 D5 1.11454 -0.00005 0.00040 -0.00417 -0.00376 1.11078 D6 -2.00667 -0.00004 0.00184 -0.00493 -0.00309 -2.00976 D7 -3.13335 0.00010 0.00205 0.00275 0.00481 -3.12854 D8 0.01584 -0.00025 -0.00375 0.00031 -0.00343 0.01241 D9 -0.01164 0.00010 0.00065 0.00350 0.00416 -0.00748 D10 3.13754 -0.00025 -0.00514 0.00106 -0.00409 3.13346 D11 3.13828 -0.00009 -0.00180 -0.00310 -0.00490 3.13338 D12 0.00246 -0.00003 -0.00198 -0.00244 -0.00441 -0.00195 D13 0.01738 -0.00009 -0.00034 -0.00387 -0.00421 0.01317 D14 -3.11844 -0.00002 -0.00053 -0.00321 -0.00372 -3.12216 D15 0.02403 -0.00016 -0.00216 -0.00232 -0.00449 0.01954 D16 3.13923 -0.00013 -0.00242 -0.00035 -0.00277 3.13646 D17 -3.12515 0.00019 0.00364 0.00011 0.00375 -3.12140 D18 -0.00995 0.00022 0.00338 0.00209 0.00547 -0.00448 D19 -0.03661 0.00019 0.00292 0.00120 0.00412 -0.03249 D20 3.11048 -0.00006 -0.00133 0.00153 0.00020 3.11067 D21 3.13204 0.00016 0.00317 -0.00079 0.00238 3.13441 D22 -0.00407 -0.00009 -0.00108 -0.00046 -0.00155 -0.00561 D23 3.06018 0.00003 -0.00225 0.00727 0.00501 3.06520 D24 -1.12685 0.00006 -0.00224 0.00751 0.00526 -1.12159 D25 0.95549 0.00005 -0.00208 0.00729 0.00521 0.96070 D26 -0.10531 0.00005 -0.00248 0.00905 0.00657 -0.09875 D27 1.99083 0.00009 -0.00248 0.00929 0.00681 1.99765 D28 -2.21001 0.00007 -0.00231 0.00907 0.00676 -2.20325 D29 0.04068 -0.00017 -0.00246 -0.00137 -0.00381 0.03687 D30 3.12229 -0.00002 -0.00095 0.00494 0.00399 3.12629 D31 -3.10668 0.00010 0.00201 -0.00171 0.00031 -3.10637 D32 -0.02507 0.00024 0.00353 0.00460 0.00812 -0.01695 D33 -0.03432 0.00013 0.00139 0.00283 0.00420 -0.03012 D34 3.10229 0.00007 0.00155 0.00227 0.00377 3.10606 D35 -3.12917 0.00002 0.00019 -0.00206 -0.00187 -3.13105 D36 0.00744 -0.00004 0.00035 -0.00263 -0.00229 0.00514 D37 -3.10178 0.00001 -0.00076 -0.00228 -0.00302 -3.10480 D38 0.09875 -0.00002 0.00607 -0.00648 -0.00053 0.09822 D39 -0.01185 0.00014 0.00054 0.00316 0.00372 -0.00814 D40 -3.09451 0.00011 0.00737 -0.00104 0.00620 -3.08830 D41 3.13656 -0.00014 -0.00092 0.00034 -0.00060 3.13597 D42 0.00027 -0.00008 -0.00108 0.00094 -0.00014 0.00013 D43 -0.00850 0.00018 0.00148 0.00123 0.00273 -0.00578 D44 3.13395 0.00012 -0.00055 0.00293 0.00234 3.13629 D45 0.01324 -0.00020 -0.00131 -0.00286 -0.00419 0.00905 D46 3.09519 -0.00018 -0.00802 0.00141 -0.00668 3.08852 D47 -3.12918 -0.00015 0.00069 -0.00450 -0.00382 -3.13300 D48 -0.04723 -0.00013 -0.00602 -0.00023 -0.00630 -0.05353 D49 -2.73583 -0.00003 -0.00299 -0.00292 -0.00596 -2.74179 D50 -0.63549 -0.00004 -0.00321 -0.00293 -0.00619 -0.64168 D51 1.44655 -0.00005 -0.00312 -0.00299 -0.00616 1.44038 D52 0.47739 -0.00006 0.00502 -0.00803 -0.00296 0.47443 D53 2.57773 -0.00007 0.00481 -0.00804 -0.00319 2.57454 D54 -1.62342 -0.00009 0.00489 -0.00810 -0.00317 -1.62658 Item Value Threshold Converged? Maximum Force 0.000361 0.000450 YES RMS Force 0.000109 0.000300 YES Maximum Displacement 0.017214 0.001800 NO RMS Displacement 0.004115 0.001200 NO Predicted change in Energy=-1.130146D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032047 -0.036679 0.004086 2 7 0 0.008973 0.027205 1.464423 3 6 0 1.218520 -0.075408 2.145146 4 7 0 1.169468 -0.027445 3.551669 5 6 0 0.010490 0.093170 4.358912 6 6 0 -1.169633 0.208773 3.553264 7 6 0 -1.163757 0.159473 2.172077 8 7 0 -2.418692 0.249244 1.657003 9 6 0 -3.192245 0.353994 2.733527 10 7 0 -2.507553 0.329355 3.904319 11 6 0 -3.044722 0.482960 5.251810 12 1 0 -4.084622 0.148761 5.258238 13 1 0 -2.450569 -0.117627 5.940108 14 1 0 -2.995680 1.529172 5.570618 15 1 0 -4.269774 0.450587 2.707803 16 8 0 0.059563 0.095295 5.587168 17 6 0 2.467057 -0.146161 4.223461 18 1 0 2.293226 -0.015379 5.289702 19 1 0 2.905328 -1.128883 4.029011 20 1 0 3.149838 0.616611 3.843942 21 8 0 2.278044 -0.202416 1.548288 22 1 0 -0.984536 0.128003 -0.351322 23 1 0 0.702976 0.730058 -0.389786 24 1 0 0.391654 -1.014876 -0.327377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.461916 0.000000 3 C 2.448133 1.391732 0.000000 4 N 3.725474 2.388793 1.408195 0.000000 5 C 4.356815 2.895241 2.527551 1.417540 0.000000 6 C 3.755122 2.405272 2.786903 2.350999 1.433570 7 C 2.483668 1.376068 2.393979 2.717012 2.483043 8 N 2.969850 2.445393 3.684154 4.067089 3.636701 9 C 4.242468 3.459076 4.470506 4.454143 3.601030 10 N 4.668551 3.518137 4.140307 3.711086 2.569626 11 C 6.105337 4.886416 5.304560 4.572788 3.206793 12 H 6.677385 5.582591 6.153446 5.527105 4.193068 13 H 6.434773 5.109020 5.278800 4.337908 2.932820 14 H 6.527274 5.305156 5.662863 4.883408 3.545052 15 H 5.104231 4.475815 5.542077 5.525032 4.601583 16 O 5.584709 4.123617 3.635909 2.321683 1.229238 17 C 4.872820 3.699259 2.425539 1.465992 2.471911 18 H 5.749010 4.455602 3.323677 2.069719 2.467597 19 H 5.064452 4.037639 2.739358 2.110505 3.159483 20 H 4.989178 3.984287 2.663604 2.102878 3.224080 21 O 2.730665 2.282202 1.222687 2.296321 3.623366 22 H 1.089439 2.072233 3.335743 4.460632 4.814311 23 H 1.092321 2.100889 2.709325 4.040606 4.841002 24 H 1.093643 2.107825 2.771224 4.077624 4.830565 6 7 8 9 10 6 C 0.000000 7 C 1.382079 0.000000 8 N 2.271033 1.359493 0.000000 9 C 2.187239 2.113724 1.329759 0.000000 10 N 1.388456 2.198935 2.250499 1.356526 0.000000 11 C 2.544837 3.623180 3.656388 2.525895 1.458724 12 H 3.377528 4.249231 3.969170 2.685633 2.086350 13 H 2.728436 3.991332 4.298907 3.324857 2.085060 14 H 3.024503 4.096596 4.157826 3.077136 2.110540 15 H 3.222445 3.165295 2.138042 1.082156 2.133488 16 O 2.379194 3.628151 4.648832 4.334102 3.078449 17 C 3.714923 4.181435 5.532955 5.873478 5.007465 18 H 3.880317 4.658422 5.955561 6.063073 5.008554 19 H 4.315202 4.654624 5.989228 6.407620 5.607253 20 H 4.348409 4.648786 5.993846 6.443912 5.665001 21 O 4.009424 3.516543 4.719656 5.624806 5.360560 22 H 3.909805 2.529950 2.470804 3.800176 4.524445 23 H 4.396140 3.220777 3.763687 5.006921 5.376561 24 H 4.358246 3.169490 3.665216 4.907878 5.302793 11 12 13 14 15 11 C 0.000000 12 H 1.092302 0.000000 13 H 1.089713 1.790541 0.000000 14 H 1.094808 1.785753 1.773588 0.000000 15 H 2.823787 2.574898 3.752355 3.313966 0.000000 16 O 3.146320 4.157562 2.543750 3.375024 5.211538 17 C 5.642074 6.639445 5.208717 5.870525 6.930960 18 H 5.361293 6.380037 4.789267 5.516981 7.067977 19 H 6.284613 7.211295 5.775861 6.653098 7.464744 20 H 6.353938 7.386240 6.024748 6.448378 7.507930 21 O 6.520556 7.373641 6.454073 6.854904 6.681677 22 H 5.980422 6.409222 6.464648 6.409161 4.500565 23 H 6.777456 7.426923 7.122569 7.060104 5.865271 24 H 6.721572 7.251910 6.940077 7.261719 5.752287 16 17 18 19 20 16 O 0.000000 17 C 2.777414 0.000000 18 H 2.256100 1.088206 0.000000 19 H 3.467686 1.093451 1.789945 0.000000 20 H 3.586142 1.091809 1.795389 1.772226 0.000000 21 O 4.617666 2.682431 3.746117 2.721363 2.588601 22 H 6.029666 5.737359 6.525752 5.991504 5.910332 23 H 6.044906 5.016153 5.944843 5.275584 4.891263 24 H 6.026990 5.076622 6.013864 5.030873 5.260156 21 22 23 24 21 O 0.000000 22 H 3.789739 0.000000 23 H 2.665798 1.792107 0.000000 24 H 2.781489 1.789035 1.773587 0.000000 Stoichiometry C8H10N4O2 Framework group C1[X(C8H10N4O2)] Deg. of freedom 66 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 1.614554 2.604448 -0.003151 2 7 0 1.010552 1.273237 0.012838 3 6 0 1.856833 0.168374 0.010943 4 7 0 1.252014 -1.103320 0.010162 5 6 0 -0.137157 -1.384697 -0.011056 6 6 0 -0.908635 -0.176608 0.010575 7 6 0 -0.353089 1.088887 0.004915 8 7 0 -1.304834 2.059444 -0.015641 9 6 0 -2.446756 1.378100 -0.022345 10 7 0 -2.281141 0.031744 -0.014482 11 6 0 -3.319289 -0.991415 0.042700 12 1 0 -4.236301 -0.589630 -0.394085 13 1 0 -2.985857 -1.865357 -0.516338 14 1 0 -3.509445 -1.291788 1.078181 15 1 0 -3.430363 1.829158 -0.033490 16 8 0 -0.577271 -2.532026 -0.042066 17 6 0 2.183873 -2.234997 0.001353 18 1 0 1.590784 -3.143898 0.080967 19 1 0 2.763204 -2.240925 -0.925995 20 1 0 2.877397 -2.148029 0.840107 21 8 0 3.072858 0.295829 0.009319 22 1 0 0.809581 3.334916 0.069736 23 1 0 2.302508 2.709332 0.838802 24 1 0 2.175667 2.755521 -0.929641 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0604066 0.7014470 0.4256192 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 927.1881930707 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 230 RedAO= T EigKep= 7.25D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/254260/Gau-26211.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000014 0.000013 0.000169 Ang= -0.02 deg. 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. SCF Done: E(RB3LYP) = -680.376838851 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0092 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.000018824 0.000011974 -0.000208956 2 7 -0.000049536 -0.000133586 0.000169628 3 6 0.000010273 -0.000161000 -0.000093561 4 7 -0.000194234 -0.000102139 -0.000025500 5 6 0.000209583 0.000502093 0.000449027 6 6 -0.000243317 -0.000340800 -0.000137691 7 6 0.000309099 0.000179681 0.000178997 8 7 -0.000148800 0.000089514 -0.000273436 9 6 0.000153950 0.000098765 0.000458989 10 7 -0.000219155 -0.000013503 -0.000354532 11 6 0.000065998 -0.000012087 0.000079692 12 1 -0.000014667 0.000050234 -0.000045179 13 1 -0.000030112 -0.000009532 -0.000003638 14 1 0.000084506 -0.000028691 -0.000000503 15 1 -0.000043222 -0.000133679 -0.000040974 16 8 0.000031113 -0.000061197 -0.000351214 17 6 0.000151235 -0.000068085 0.000108574 18 1 -0.000030854 -0.000005953 0.000032198 19 1 0.000012630 0.000055216 -0.000091109 20 1 0.000009832 0.000044250 0.000040534 21 8 -0.000053352 0.000009872 0.000044529 22 1 -0.000024895 -0.000019760 0.000012590 23 1 -0.000020998 0.000024656 -0.000002065 24 1 0.000053747 0.000023758 0.000053601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000502093 RMS 0.000157924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000349619 RMS 0.000070365 Search for a local minimum. Step number 9 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -1.47D-05 DEPred=-1.13D-05 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 3.17D-02 DXNew= 2.7256D+00 9.5060D-02 Trust test= 1.30D+00 RLast= 3.17D-02 DXMaxT set to 1.62D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00360 0.00680 0.01003 0.01119 0.01433 Eigenvalues --- 0.01497 0.01666 0.01866 0.02102 0.02291 Eigenvalues --- 0.02559 0.02711 0.03002 0.04799 0.05205 Eigenvalues --- 0.07604 0.07657 0.07695 0.07798 0.07812 Eigenvalues --- 0.07862 0.15757 0.15833 0.15998 0.16000 Eigenvalues --- 0.16001 0.16013 0.16042 0.16119 0.16245 Eigenvalues --- 0.16509 0.23206 0.23972 0.24794 0.24986 Eigenvalues --- 0.24995 0.24996 0.25051 0.25145 0.25991 Eigenvalues --- 0.28587 0.31961 0.32056 0.32078 0.32116 Eigenvalues --- 0.32137 0.32175 0.32249 0.32338 0.32679 Eigenvalues --- 0.33329 0.37766 0.38552 0.39783 0.40583 Eigenvalues --- 0.41935 0.45051 0.46066 0.46855 0.47004 Eigenvalues --- 0.52892 0.56160 0.65676 0.73454 0.99945 Eigenvalues --- 1.02675 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.93527162D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.54542 -0.44182 -0.11964 -0.00139 0.01743 Iteration 1 RMS(Cart)= 0.00748287 RMS(Int)= 0.00005194 Iteration 2 RMS(Cart)= 0.00005316 RMS(Int)= 0.00000820 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000820 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76262 0.00014 -0.00003 0.00018 0.00015 2.76277 R2 2.05874 0.00002 -0.00006 -0.00001 -0.00006 2.05868 R3 2.06419 0.00001 0.00008 -0.00001 0.00007 2.06426 R4 2.06669 -0.00002 0.00005 -0.00018 -0.00013 2.06655 R5 2.62999 -0.00001 -0.00009 -0.00018 -0.00027 2.62972 R6 2.60039 -0.00006 0.00026 0.00000 0.00026 2.60066 R7 2.66110 0.00004 0.00026 0.00036 0.00062 2.66172 R8 2.31054 -0.00007 0.00003 -0.00002 0.00001 2.31055 R9 2.67876 -0.00007 -0.00006 -0.00051 -0.00058 2.67819 R10 2.77032 0.00017 -0.00016 0.00019 0.00003 2.77035 R11 2.70906 0.00018 0.00019 0.00033 0.00052 2.70958 R12 2.32292 -0.00035 0.00020 -0.00008 0.00012 2.32305 R13 2.61175 -0.00010 0.00017 0.00009 0.00028 2.61203 R14 2.62380 -0.00005 -0.00016 -0.00042 -0.00059 2.62321 R15 2.56907 0.00021 -0.00014 -0.00019 -0.00032 2.56875 R16 2.51288 0.00015 0.00002 0.00036 0.00037 2.51325 R17 2.56346 -0.00028 0.00007 -0.00035 -0.00029 2.56318 R18 2.04498 0.00003 0.00004 -0.00004 0.00000 2.04498 R19 2.75659 -0.00001 0.00021 -0.00008 0.00014 2.75672 R20 2.06415 0.00000 -0.00007 -0.00008 -0.00016 2.06399 R21 2.05926 -0.00001 0.00007 -0.00015 -0.00007 2.05919 R22 2.06889 -0.00003 -0.00003 -0.00021 -0.00024 2.06865 R23 2.05641 0.00004 -0.00019 0.00007 -0.00013 2.05629 R24 2.06632 -0.00003 0.00005 -0.00025 -0.00021 2.06612 R25 2.06322 0.00002 0.00014 0.00005 0.00019 2.06341 A1 1.88026 -0.00001 -0.00032 -0.00009 -0.00041 1.87985 A2 1.91688 0.00000 0.00029 0.00036 0.00064 1.91752 A3 1.92520 -0.00007 -0.00017 -0.00042 -0.00060 1.92460 A4 1.92774 0.00001 -0.00017 -0.00027 -0.00045 1.92729 A5 1.92107 0.00005 0.00039 0.00049 0.00088 1.92195 A6 1.89292 0.00002 0.00000 -0.00007 -0.00007 1.89285 A7 2.06196 0.00000 -0.00031 0.00000 -0.00031 2.06165 A8 2.13099 0.00000 0.00019 -0.00009 0.00010 2.13109 A9 2.09004 0.00000 0.00011 0.00011 0.00023 2.09027 A10 2.04402 0.00000 0.00002 0.00012 0.00013 2.04415 A11 2.12000 0.00001 0.00004 0.00011 0.00014 2.12015 A12 2.11916 -0.00002 -0.00004 -0.00023 -0.00028 2.11889 A13 2.21451 0.00001 0.00012 0.00001 0.00013 2.21464 A14 2.00878 0.00003 -0.00058 0.00009 -0.00049 2.00829 A15 2.05965 -0.00004 0.00048 -0.00006 0.00042 2.06006 A16 1.93894 -0.00003 -0.00023 -0.00010 -0.00033 1.93860 A17 2.13710 -0.00004 0.00064 -0.00004 0.00059 2.13769 A18 2.20714 0.00007 -0.00040 0.00015 -0.00026 2.20688 A19 2.15946 -0.00002 0.00035 0.00038 0.00071 2.16017 A20 2.28916 -0.00001 -0.00021 0.00000 -0.00024 2.28892 A21 1.83368 0.00003 0.00006 -0.00016 -0.00012 1.83357 A22 2.11879 0.00004 -0.00030 -0.00034 -0.00064 2.11815 A23 2.21205 0.00000 0.00034 0.00017 0.00051 2.21255 A24 1.95233 -0.00004 -0.00004 0.00017 0.00014 1.95247 A25 1.80849 -0.00010 0.00001 -0.00023 -0.00022 1.80827 A26 1.98632 0.00003 0.00004 -0.00006 -0.00003 1.98629 A27 2.17368 -0.00006 0.00057 0.00000 0.00058 2.17426 A28 2.12318 0.00003 -0.00064 0.00006 -0.00056 2.12262 A29 1.84390 0.00008 -0.00005 0.00026 0.00023 1.84414 A30 2.21123 -0.00016 0.00022 -0.00019 0.00008 2.21131 A31 2.22621 0.00008 -0.00046 0.00000 -0.00041 2.22580 A32 1.90054 -0.00004 -0.00051 -0.00028 -0.00079 1.89975 A33 1.90144 0.00003 -0.00002 0.00053 0.00052 1.90196 A34 1.93171 -0.00004 -0.00018 -0.00031 -0.00049 1.93121 A35 1.92489 0.00002 0.00017 0.00017 0.00034 1.92523 A36 1.91061 0.00004 0.00041 0.00019 0.00060 1.91121 A37 1.89476 -0.00001 0.00013 -0.00030 -0.00017 1.89458 A38 1.87327 -0.00003 -0.00033 -0.00041 -0.00074 1.87252 A39 1.92417 -0.00004 -0.00014 -0.00022 -0.00036 1.92380 A40 1.91523 0.00003 0.00003 0.00053 0.00057 1.91580 A41 1.92440 0.00005 0.00033 0.00077 0.00110 1.92550 A42 1.93534 -0.00001 0.00014 -0.00042 -0.00028 1.93506 A43 1.89169 -0.00001 -0.00003 -0.00025 -0.00027 1.89141 D1 -3.07518 -0.00003 -0.00223 -0.00621 -0.00844 -3.08362 D2 0.08747 -0.00004 -0.00182 -0.00731 -0.00913 0.07834 D3 -0.97471 -0.00002 -0.00247 -0.00639 -0.00886 -0.98357 D4 2.18793 -0.00003 -0.00205 -0.00749 -0.00954 2.17839 D5 1.11078 -0.00004 -0.00241 -0.00651 -0.00891 1.10186 D6 -2.00976 -0.00005 -0.00199 -0.00761 -0.00960 -2.01936 D7 -3.12854 -0.00005 0.00262 -0.00117 0.00145 -3.12708 D8 0.01241 -0.00002 0.00032 0.00013 0.00045 0.01285 D9 -0.00748 -0.00004 0.00222 -0.00010 0.00212 -0.00537 D10 3.13346 -0.00001 -0.00009 0.00120 0.00111 3.13457 D11 3.13338 -0.00001 -0.00339 -0.00047 -0.00385 3.12953 D12 -0.00195 0.00002 -0.00336 -0.00109 -0.00445 -0.00640 D13 0.01317 -0.00001 -0.00296 -0.00159 -0.00454 0.00863 D14 -3.12216 0.00002 -0.00293 -0.00221 -0.00514 -3.12730 D15 0.01954 0.00001 -0.00149 -0.00150 -0.00299 0.01656 D16 3.13646 0.00002 -0.00046 0.00039 -0.00007 3.13639 D17 -3.12140 -0.00002 0.00082 -0.00280 -0.00198 -3.12338 D18 -0.00448 -0.00001 0.00185 -0.00091 0.00093 -0.00355 D19 -0.03249 0.00007 0.00123 0.00422 0.00545 -0.02704 D20 3.11067 -0.00003 0.00057 -0.00092 -0.00035 3.11032 D21 3.13441 0.00006 0.00019 0.00228 0.00247 3.13688 D22 -0.00561 -0.00004 -0.00047 -0.00285 -0.00333 -0.00894 D23 3.06520 0.00004 0.00323 0.01068 0.01392 3.07912 D24 -1.12159 0.00006 0.00335 0.01124 0.01459 -1.10700 D25 0.96070 0.00005 0.00325 0.01113 0.01438 0.97508 D26 -0.09875 0.00005 0.00416 0.01239 0.01656 -0.08219 D27 1.99765 0.00007 0.00428 0.01295 0.01723 2.01488 D28 -2.20325 0.00006 0.00418 0.01284 0.01702 -2.18623 D29 0.03687 -0.00012 -0.00184 -0.00582 -0.00766 0.02921 D30 3.12629 -0.00004 0.00367 0.00055 0.00422 3.13051 D31 -3.10637 -0.00002 -0.00115 -0.00043 -0.00158 -3.10795 D32 -0.01695 0.00006 0.00437 0.00593 0.01030 -0.00665 D33 -0.03012 0.00010 0.00285 0.00494 0.00779 -0.02233 D34 3.10606 0.00008 0.00283 0.00547 0.00831 3.11437 D35 -3.13105 0.00004 -0.00144 -0.00002 -0.00146 -3.13251 D36 0.00514 0.00002 -0.00146 0.00051 -0.00095 0.00420 D37 -3.10480 -0.00007 -0.00310 -0.00649 -0.00958 -3.11438 D38 0.09822 -0.00007 -0.00018 -0.00771 -0.00788 0.09034 D39 -0.00814 -0.00001 0.00166 -0.00100 0.00067 -0.00747 D40 -3.08830 0.00000 0.00458 -0.00222 0.00237 -3.08593 D41 3.13597 -0.00005 0.00059 0.00077 0.00136 3.13733 D42 0.00013 -0.00002 0.00062 0.00020 0.00082 0.00095 D43 -0.00578 0.00002 0.00052 -0.00090 -0.00037 -0.00615 D44 3.13629 0.00008 0.00162 0.00209 0.00371 3.14000 D45 0.00905 -0.00001 -0.00142 0.00123 -0.00019 0.00886 D46 3.08852 -0.00002 -0.00437 0.00246 -0.00189 3.08662 D47 -3.13300 -0.00007 -0.00248 -0.00166 -0.00414 -3.13714 D48 -0.05353 -0.00008 -0.00543 -0.00043 -0.00584 -0.05937 D49 -2.74179 -0.00007 -0.00469 -0.00827 -0.01296 -2.75474 D50 -0.64168 -0.00005 -0.00480 -0.00790 -0.01270 -0.65438 D51 1.44038 -0.00006 -0.00476 -0.00813 -0.01289 1.42749 D52 0.47443 -0.00006 -0.00115 -0.00976 -0.01091 0.46352 D53 2.57454 -0.00004 -0.00126 -0.00940 -0.01066 2.56388 D54 -1.62658 -0.00006 -0.00123 -0.00962 -0.01085 -1.63743 Item Value Threshold Converged? Maximum Force 0.000350 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.029302 0.001800 NO RMS Displacement 0.007483 0.001200 NO Predicted change in Energy=-8.192980D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032219 -0.039770 0.004107 2 7 0 0.008623 0.025591 1.464449 3 6 0 1.218130 -0.075247 2.145210 4 7 0 1.169017 -0.027753 3.552073 5 6 0 0.010493 0.094111 4.359244 6 6 0 -1.170201 0.204403 3.553194 7 6 0 -1.164431 0.158318 2.171750 8 7 0 -2.418932 0.252149 1.656783 9 6 0 -3.192175 0.357215 2.733740 10 7 0 -2.507477 0.328467 3.904258 11 6 0 -3.044287 0.483431 5.251813 12 1 0 -4.088829 0.164266 5.254386 13 1 0 -2.460124 -0.128672 5.938453 14 1 0 -2.980277 1.527297 5.575195 15 1 0 -4.269768 0.453385 2.709051 16 8 0 0.058875 0.095388 5.587595 17 6 0 2.467139 -0.144726 4.223174 18 1 0 2.290904 -0.028747 5.290665 19 1 0 2.913220 -1.121157 4.015833 20 1 0 3.144444 0.628311 3.854478 21 8 0 2.277910 -0.201435 1.548620 22 1 0 -0.985987 0.115027 -0.350995 23 1 0 0.695484 0.732833 -0.391381 24 1 0 0.401432 -1.014897 -0.325602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.461994 0.000000 3 C 2.447850 1.391586 0.000000 4 N 3.725657 2.389045 1.408521 0.000000 5 C 4.357249 2.895607 2.527650 1.417235 0.000000 6 C 3.755190 2.405089 2.786530 2.350710 1.433848 7 C 2.483925 1.376208 2.394130 2.717517 2.483889 8 N 2.970638 2.445678 3.684287 4.067413 3.637359 9 C 4.243254 3.459217 4.470368 4.453973 3.601191 10 N 4.668707 3.517834 4.139732 3.710463 2.569457 11 C 6.105493 4.886103 5.303895 4.571910 3.206234 12 H 6.677581 5.583186 6.155336 5.529891 4.196504 13 H 6.437091 5.112262 5.284042 4.344613 2.940660 14 H 6.524404 5.299706 5.653280 4.871124 3.532318 15 H 5.105587 4.476234 5.542058 5.524724 4.601398 16 O 5.585187 4.124043 3.636345 2.321838 1.229304 17 C 4.872410 3.699172 2.425445 1.466008 2.471976 18 H 5.748867 4.455523 3.323686 2.069138 2.466356 19 H 5.056037 4.032527 2.732487 2.110177 3.165538 20 H 4.995761 3.988594 2.669695 2.103373 3.218975 21 O 2.730345 2.282168 1.222692 2.296439 3.623277 22 H 1.089404 2.071976 3.335472 4.460759 4.814537 23 H 1.092358 2.101445 2.713014 4.043953 4.842067 24 H 1.093572 2.107415 2.766740 4.074310 4.830167 6 7 8 9 10 6 C 0.000000 7 C 1.382225 0.000000 8 N 2.271120 1.359325 0.000000 9 C 2.187062 2.113560 1.329955 0.000000 10 N 1.388145 2.198705 2.250513 1.356374 0.000000 11 C 2.544674 3.623030 3.656337 2.525568 1.458796 12 H 3.378470 4.249092 3.967245 2.682327 2.085781 13 H 2.732087 3.993650 4.298770 3.322976 2.085466 14 H 3.019092 4.093268 4.158734 3.080238 2.110158 15 H 3.222094 3.165261 2.138542 1.082158 2.133025 16 O 2.379348 3.628834 4.649235 4.333863 3.078005 17 C 3.714970 4.181923 5.533313 5.873516 5.007237 18 H 3.879743 4.658537 5.955380 6.062259 5.007413 19 H 4.318040 4.654561 5.990236 6.411333 5.612291 20 H 4.345874 4.649610 5.993539 6.440674 5.660087 21 O 4.009051 3.516735 4.719932 5.624805 5.360014 22 H 3.909554 2.529418 2.470487 3.800199 4.524120 23 H 4.395417 3.218538 3.758406 5.002135 5.373544 24 H 4.359103 3.172558 3.672833 4.914903 5.306419 11 12 13 14 15 11 C 0.000000 12 H 1.092218 0.000000 13 H 1.089674 1.790653 0.000000 14 H 1.094682 1.785961 1.773344 0.000000 15 H 2.822826 2.568085 3.747351 3.321274 0.000000 16 O 3.145305 4.161637 2.553167 3.359608 5.210694 17 C 5.641675 6.643763 5.217314 5.856446 6.930817 18 H 5.359860 6.382755 4.796028 5.503415 7.066796 19 H 6.292395 7.225996 5.792609 6.646746 7.468747 20 H 6.346174 7.382094 6.027201 6.425049 7.504208 21 O 6.519852 7.375758 6.459481 6.844732 6.681877 22 H 5.980283 6.407055 6.464489 6.410260 4.501287 23 H 6.774491 7.422102 7.125086 7.052831 5.860417 24 H 6.724992 7.258728 6.943506 7.260724 5.760649 16 17 18 19 20 16 O 0.000000 17 C 2.778315 0.000000 18 H 2.255112 1.088139 0.000000 19 H 3.478175 1.093342 1.790484 0.000000 20 H 3.578887 1.091909 1.795241 1.772043 0.000000 21 O 4.617958 2.681839 3.746050 2.708625 2.599296 22 H 6.029840 5.737122 6.525872 5.983406 5.916918 23 H 6.046466 5.020258 5.950715 5.270594 4.902616 24 H 6.026274 5.071065 6.007083 5.016814 5.262823 21 22 23 24 21 O 0.000000 22 H 3.789684 0.000000 23 H 2.672177 1.791831 0.000000 24 H 2.774094 1.789498 1.773515 0.000000 Stoichiometry C8H10N4O2 Framework group C1[X(C8H10N4O2)] Deg. of freedom 66 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 1.615496 2.604128 -0.005266 2 7 0 1.010702 1.273202 0.011722 3 6 0 1.856615 0.168240 0.011461 4 7 0 1.251503 -1.103675 0.009794 5 6 0 -0.137386 -1.384982 -0.010429 6 6 0 -0.908531 -0.176270 0.006039 7 6 0 -0.353165 1.089475 0.003966 8 7 0 -1.304860 2.059925 -0.012437 9 6 0 -2.446784 1.378201 -0.019159 10 7 0 -2.280786 0.032028 -0.015667 11 6 0 -3.318907 -0.991207 0.042485 12 1 0 -4.240085 -0.583666 -0.379748 13 1 0 -2.992748 -1.859706 -0.529109 14 1 0 -3.497165 -1.301956 1.076887 15 1 0 -3.430758 1.828450 -0.030817 16 8 0 -0.578210 -2.532074 -0.042700 17 6 0 2.183806 -2.235019 0.002677 18 1 0 1.589454 -3.144227 0.066975 19 1 0 2.774849 -2.231977 -0.917135 20 1 0 2.866859 -2.155991 0.850886 21 8 0 3.072697 0.295212 0.010901 22 1 0 0.810030 3.334926 0.057661 23 1 0 2.296354 2.713310 0.841940 24 1 0 2.184536 2.749975 -0.927666 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0603670 0.7014884 0.4256257 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 927.1879785933 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 230 RedAO= T EigKep= 7.23D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/254260/Gau-26211.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000085 0.000036 0.000070 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -680.376850615 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0092 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.000038532 0.000074959 -0.000129923 2 7 -0.000106739 -0.000113419 0.000055854 3 6 0.000010833 -0.000197296 0.000108537 4 7 0.000013830 0.000042455 -0.000277921 5 6 -0.000135673 -0.000353414 0.000431854 6 6 0.000004803 0.000104400 -0.000158439 7 6 0.000577147 0.000149525 0.000374430 8 7 -0.000299136 0.000037401 -0.000175503 9 6 0.000112469 -0.000152191 0.000313729 10 7 -0.000333437 0.000106367 -0.000174182 11 6 0.000180245 -0.000066796 -0.000073668 12 1 -0.000051921 0.000053744 0.000008738 13 1 -0.000047032 -0.000040987 0.000043037 14 1 0.000044240 0.000007260 0.000039595 15 1 -0.000025521 -0.000022615 -0.000119080 16 8 0.000072417 0.000262296 -0.000488284 17 6 0.000086011 -0.000055701 0.000087401 18 1 0.000034272 0.000007040 0.000089230 19 1 -0.000030469 0.000046406 -0.000077189 20 1 0.000038682 0.000061497 0.000059494 21 8 -0.000088889 0.000028313 0.000060921 22 1 -0.000038019 -0.000040000 -0.000034418 23 1 -0.000003370 0.000041147 -0.000001876 24 1 0.000023789 0.000019608 0.000037663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000577147 RMS 0.000162563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000484586 RMS 0.000083833 Search for a local minimum. Step number 10 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 DE= -1.18D-05 DEPred=-8.19D-06 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 5.94D-02 DXNew= 2.7256D+00 1.7815D-01 Trust test= 1.44D+00 RLast= 5.94D-02 DXMaxT set to 1.62D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00133 0.00691 0.01001 0.01116 0.01433 Eigenvalues --- 0.01517 0.01763 0.01891 0.02065 0.02526 Eigenvalues --- 0.02677 0.03016 0.03202 0.05009 0.05180 Eigenvalues --- 0.07603 0.07655 0.07706 0.07804 0.07822 Eigenvalues --- 0.07864 0.15752 0.15844 0.15998 0.16000 Eigenvalues --- 0.16003 0.16027 0.16053 0.16125 0.16436 Eigenvalues --- 0.16941 0.23172 0.23945 0.24951 0.24988 Eigenvalues --- 0.24996 0.25010 0.25071 0.25262 0.27212 Eigenvalues --- 0.29058 0.31969 0.32058 0.32073 0.32136 Eigenvalues --- 0.32140 0.32185 0.32262 0.32338 0.32923 Eigenvalues --- 0.33329 0.37896 0.38823 0.39797 0.40968 Eigenvalues --- 0.41865 0.45227 0.46149 0.46892 0.47692 Eigenvalues --- 0.52864 0.57562 0.65978 0.74523 0.99947 Eigenvalues --- 1.05962 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.03476825D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.34571 0.26915 -0.39614 -0.21657 -0.00214 Iteration 1 RMS(Cart)= 0.01220917 RMS(Int)= 0.00013788 Iteration 2 RMS(Cart)= 0.00014228 RMS(Int)= 0.00001179 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001179 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76277 0.00012 -0.00016 0.00027 0.00011 2.76288 R2 2.05868 0.00004 -0.00009 0.00007 -0.00002 2.05866 R3 2.06426 0.00003 0.00012 0.00010 0.00022 2.06448 R4 2.06655 -0.00002 0.00000 -0.00019 -0.00019 2.06636 R5 2.62972 0.00002 -0.00026 -0.00013 -0.00040 2.62932 R6 2.60066 -0.00012 0.00051 -0.00012 0.00039 2.60104 R7 2.66172 -0.00012 0.00059 0.00010 0.00068 2.66240 R8 2.31055 -0.00011 0.00007 -0.00008 -0.00002 2.31054 R9 2.67819 0.00005 -0.00043 -0.00029 -0.00072 2.67747 R10 2.77035 0.00018 -0.00038 0.00038 0.00000 2.77035 R11 2.70958 -0.00002 0.00026 0.00011 0.00038 2.70996 R12 2.32305 -0.00048 0.00047 -0.00032 0.00015 2.32320 R13 2.61203 -0.00023 0.00044 -0.00017 0.00029 2.61232 R14 2.62321 0.00013 -0.00049 -0.00014 -0.00061 2.62260 R15 2.56875 0.00030 -0.00068 -0.00005 -0.00073 2.56802 R16 2.51325 0.00002 0.00015 0.00030 0.00043 2.51368 R17 2.56318 -0.00015 0.00020 -0.00038 -0.00019 2.56299 R18 2.04498 0.00003 -0.00001 0.00000 -0.00001 2.04497 R19 2.75672 -0.00004 0.00022 -0.00014 0.00008 2.75681 R20 2.06399 0.00004 -0.00016 0.00001 -0.00015 2.06384 R21 2.05919 0.00002 0.00005 -0.00002 0.00003 2.05922 R22 2.06865 0.00002 -0.00012 -0.00009 -0.00022 2.06843 R23 2.05629 0.00008 -0.00027 0.00020 -0.00007 2.05621 R24 2.06612 -0.00004 -0.00006 -0.00029 -0.00035 2.06577 R25 2.06341 0.00004 0.00023 0.00020 0.00043 2.06384 A1 1.87985 0.00005 -0.00047 0.00016 -0.00031 1.87954 A2 1.91752 -0.00002 0.00073 0.00027 0.00100 1.91852 A3 1.92460 -0.00005 -0.00035 -0.00053 -0.00088 1.92372 A4 1.92729 0.00000 -0.00054 -0.00023 -0.00077 1.92651 A5 1.92195 0.00000 0.00071 0.00036 0.00107 1.92302 A6 1.89285 0.00002 -0.00008 -0.00003 -0.00011 1.89275 A7 2.06165 0.00006 -0.00045 0.00018 -0.00027 2.06138 A8 2.13109 -0.00001 0.00020 -0.00007 0.00013 2.13122 A9 2.09027 -0.00005 0.00026 -0.00006 0.00019 2.09046 A10 2.04415 0.00000 0.00014 0.00012 0.00025 2.04440 A11 2.12015 0.00001 0.00010 0.00012 0.00021 2.12036 A12 2.11889 -0.00001 -0.00022 -0.00024 -0.00047 2.11842 A13 2.21464 -0.00004 0.00008 -0.00010 -0.00003 2.21461 A14 2.00829 0.00010 -0.00083 0.00021 -0.00062 2.00767 A15 2.06006 -0.00006 0.00080 -0.00007 0.00072 2.06079 A16 1.93860 0.00004 -0.00030 0.00006 -0.00024 1.93837 A17 2.13769 -0.00010 0.00099 -0.00011 0.00087 2.13856 A18 2.20688 0.00005 -0.00068 0.00007 -0.00063 2.20625 A19 2.16017 -0.00009 0.00076 0.00003 0.00074 2.16091 A20 2.28892 0.00004 -0.00033 0.00012 -0.00030 2.28862 A21 1.83357 0.00006 -0.00006 0.00001 -0.00008 1.83349 A22 2.11815 0.00015 -0.00079 0.00003 -0.00075 2.11740 A23 2.21255 -0.00008 0.00069 -0.00002 0.00065 2.21321 A24 1.95247 -0.00007 0.00010 -0.00001 0.00010 1.95257 A25 1.80827 -0.00002 0.00003 -0.00003 0.00000 1.80827 A26 1.98629 0.00000 -0.00010 -0.00012 -0.00023 1.98607 A27 2.17426 -0.00012 0.00109 -0.00044 0.00065 2.17491 A28 2.12262 0.00012 -0.00099 0.00056 -0.00043 2.12220 A29 1.84414 0.00002 0.00005 0.00017 0.00024 1.84437 A30 2.21131 -0.00016 0.00072 -0.00034 0.00036 2.21167 A31 2.22580 0.00014 -0.00084 0.00041 -0.00044 2.22536 A32 1.89975 0.00002 -0.00083 -0.00021 -0.00105 1.89870 A33 1.90196 0.00006 0.00026 0.00080 0.00105 1.90301 A34 1.93121 0.00001 -0.00027 -0.00006 -0.00033 1.93088 A35 1.92523 -0.00003 0.00022 -0.00006 0.00016 1.92539 A36 1.91121 -0.00002 0.00060 -0.00005 0.00055 1.91176 A37 1.89458 -0.00003 0.00002 -0.00040 -0.00038 1.89420 A38 1.87252 0.00008 -0.00062 0.00007 -0.00055 1.87198 A39 1.92380 -0.00010 -0.00029 -0.00072 -0.00101 1.92279 A40 1.91580 0.00006 0.00042 0.00074 0.00116 1.91695 A41 1.92550 0.00002 0.00078 0.00080 0.00157 1.92707 A42 1.93506 -0.00007 -0.00012 -0.00070 -0.00081 1.93424 A43 1.89141 0.00001 -0.00016 -0.00020 -0.00036 1.89106 D1 -3.08362 -0.00002 -0.00595 -0.00679 -0.01274 -3.09636 D2 0.07834 -0.00006 -0.00598 -0.00986 -0.01584 0.06250 D3 -0.98357 0.00000 -0.00647 -0.00681 -0.01328 -0.99685 D4 2.17839 -0.00004 -0.00650 -0.00988 -0.01638 2.16201 D5 1.10186 -0.00002 -0.00633 -0.00701 -0.01334 1.08853 D6 -2.01936 -0.00006 -0.00635 -0.01008 -0.01643 -2.03579 D7 -3.12708 -0.00007 0.00359 -0.00218 0.00141 -3.12568 D8 0.01285 -0.00001 0.00249 -0.00264 -0.00015 0.01270 D9 -0.00537 -0.00004 0.00361 0.00082 0.00443 -0.00094 D10 3.13457 0.00003 0.00251 0.00036 0.00287 3.13744 D11 3.12953 0.00004 -0.00480 0.00110 -0.00370 3.12583 D12 -0.00640 0.00005 -0.00599 0.00104 -0.00495 -0.01136 D13 0.00863 0.00001 -0.00482 -0.00202 -0.00684 0.00179 D14 -3.12730 0.00002 -0.00600 -0.00209 -0.00810 -3.13540 D15 0.01656 0.00005 -0.00283 -0.00107 -0.00391 0.01265 D16 3.13639 0.00006 -0.00025 0.00110 0.00084 3.13723 D17 -3.12338 -0.00001 -0.00173 -0.00062 -0.00235 -3.12573 D18 -0.00355 0.00000 0.00085 0.00155 0.00240 -0.00115 D19 -0.02704 -0.00003 0.00273 0.00221 0.00494 -0.02210 D20 3.11032 0.00011 0.00066 0.00496 0.00561 3.11593 D21 3.13688 -0.00004 0.00011 -0.00003 0.00008 3.13696 D22 -0.00894 0.00010 -0.00197 0.00273 0.00075 -0.00819 D23 3.07912 0.00004 0.00955 0.01256 0.02210 3.10122 D24 -1.10700 0.00005 0.00994 0.01316 0.02310 -1.08390 D25 0.97508 0.00003 0.00982 0.01293 0.02275 0.99783 D26 -0.08219 0.00004 0.01187 0.01452 0.02640 -0.05580 D27 2.01488 0.00006 0.01227 0.01512 0.02739 2.04227 D28 -2.18623 0.00004 0.01215 0.01489 0.02704 -2.15918 D29 0.02921 -0.00001 -0.00370 -0.00335 -0.00706 0.02214 D30 3.13051 0.00001 0.00694 0.00291 0.00985 3.14035 D31 -3.10795 -0.00016 -0.00152 -0.00624 -0.00777 -3.11572 D32 -0.00665 -0.00014 0.00912 0.00002 0.00914 0.00249 D33 -0.02233 0.00002 0.00505 0.00351 0.00856 -0.01377 D34 3.11437 0.00001 0.00607 0.00356 0.00964 3.12402 D35 -3.13251 0.00000 -0.00324 -0.00138 -0.00462 -3.13713 D36 0.00420 -0.00001 -0.00221 -0.00132 -0.00354 0.00066 D37 -3.11438 0.00001 -0.00675 -0.00362 -0.01036 -3.12474 D38 0.09034 -0.00002 -0.00555 -0.00748 -0.01302 0.07732 D39 -0.00747 0.00002 0.00244 0.00176 0.00421 -0.00326 D40 -3.08593 -0.00001 0.00364 -0.00209 0.00155 -3.08439 D41 3.13733 -0.00002 0.00210 0.00035 0.00246 3.13979 D42 0.00095 -0.00001 0.00101 0.00029 0.00131 0.00226 D43 -0.00615 0.00003 0.00066 0.00093 0.00159 -0.00456 D44 3.14000 0.00001 0.00205 0.00133 0.00338 -3.13981 D45 0.00886 -0.00003 -0.00202 -0.00175 -0.00378 0.00508 D46 3.08662 -0.00002 -0.00316 0.00211 -0.00105 3.08557 D47 -3.13714 -0.00002 -0.00336 -0.00214 -0.00550 3.14054 D48 -0.05937 0.00000 -0.00450 0.00172 -0.00278 -0.06215 D49 -2.75474 -0.00005 -0.00876 -0.00922 -0.01798 -2.77272 D50 -0.65438 -0.00004 -0.00884 -0.00895 -0.01779 -0.67217 D51 1.42749 -0.00004 -0.00881 -0.00898 -0.01779 1.40970 D52 0.46352 -0.00008 -0.00736 -0.01388 -0.02124 0.44228 D53 2.56388 -0.00007 -0.00744 -0.01361 -0.02105 2.54284 D54 -1.63743 -0.00006 -0.00741 -0.01365 -0.02105 -1.65848 Item Value Threshold Converged? Maximum Force 0.000485 0.000450 NO RMS Force 0.000084 0.000300 YES Maximum Displacement 0.049239 0.001800 NO RMS Displacement 0.012210 0.001200 NO Predicted change in Energy=-9.766054D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032388 -0.044069 0.004153 2 7 0 0.008056 0.021565 1.464528 3 6 0 1.217565 -0.075893 2.145346 4 7 0 1.168327 -0.030025 3.552617 5 6 0 0.010081 0.091490 4.359572 6 6 0 -1.171074 0.196801 3.553178 7 6 0 -1.165399 0.154920 2.171446 8 7 0 -2.419138 0.254586 1.656740 9 6 0 -3.192152 0.360714 2.734041 10 7 0 -2.507228 0.329057 3.904236 11 6 0 -3.043649 0.485443 5.251831 12 1 0 -4.095150 0.190322 5.248295 13 1 0 -2.476013 -0.145085 5.935681 14 1 0 -2.956336 1.524900 5.583471 15 1 0 -4.269645 0.458180 2.710276 16 8 0 0.057837 0.097182 5.588015 17 6 0 2.467381 -0.142305 4.222713 18 1 0 2.287968 -0.050878 5.292020 19 1 0 2.927061 -1.107476 3.994386 20 1 0 3.134735 0.647902 3.872045 21 8 0 2.277851 -0.199534 1.549141 22 1 0 -0.988243 0.094896 -0.350503 23 1 0 0.683018 0.738585 -0.392880 24 1 0 0.417161 -1.013489 -0.324254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.462052 0.000000 3 C 2.447522 1.391374 0.000000 4 N 3.725876 2.389352 1.408879 0.000000 5 C 4.357586 2.895889 2.527614 1.416854 0.000000 6 C 3.755252 2.404893 2.786027 2.350371 1.434047 7 C 2.484240 1.376413 2.394258 2.718108 2.484688 8 N 2.971569 2.445918 3.684231 4.067586 3.637720 9 C 4.244267 3.459482 4.470211 4.453821 3.601268 10 N 4.668996 3.517582 4.139053 3.709755 2.569166 11 C 6.105777 4.885872 5.303139 4.570971 3.205712 12 H 6.677764 5.584055 6.158255 5.534263 4.201490 13 H 6.440909 5.117575 5.292820 4.355852 2.953091 14 H 6.520961 5.292762 5.639565 4.853350 3.514574 15 H 5.107137 4.476745 5.542008 5.524439 4.601163 16 O 5.585707 4.124481 3.636880 2.322115 1.229384 17 C 4.871867 3.699016 2.425264 1.466007 2.472188 18 H 5.748846 4.455664 3.323845 2.068708 2.465460 19 H 5.043008 4.024364 2.721303 2.109314 3.174847 20 H 5.006393 3.995567 2.679722 2.104372 3.211034 21 O 2.730067 2.282108 1.222683 2.296452 3.622982 22 H 1.089394 2.071793 3.335268 4.461025 4.814714 23 H 1.092475 2.102298 2.718769 4.048855 4.843281 24 H 1.093469 2.106761 2.760191 4.069592 4.829588 6 7 8 9 10 6 C 0.000000 7 C 1.382378 0.000000 8 N 2.271008 1.358940 0.000000 9 C 2.186918 2.113432 1.330184 0.000000 10 N 1.387819 2.198498 2.250454 1.356275 0.000000 11 C 2.544656 3.622960 3.656225 2.525248 1.458840 12 H 3.379894 4.248729 3.963888 2.676922 2.085003 13 H 2.737896 3.997146 4.297942 3.319516 2.086277 14 H 3.012159 4.089770 4.161910 3.087101 2.109874 15 H 3.221793 3.165226 2.139104 1.082153 2.132681 16 O 2.379225 3.629406 4.649205 4.333249 3.077082 17 C 3.715054 4.182479 5.533517 5.873626 5.007030 18 H 3.879418 4.658978 5.955284 6.061714 5.006415 19 H 4.323253 4.654566 5.991798 6.417852 5.621677 20 H 4.341101 4.650400 5.992310 6.434830 5.651057 21 O 4.008532 3.516941 4.720118 5.624838 5.359372 22 H 3.909288 2.528875 2.470220 3.800300 4.523820 23 H 4.393467 3.214510 3.749476 4.993732 5.367549 24 H 4.361395 3.177765 3.684690 4.926331 5.313625 11 12 13 14 15 11 C 0.000000 12 H 1.092137 0.000000 13 H 1.089691 1.790699 0.000000 14 H 1.094568 1.786151 1.773023 0.000000 15 H 2.821934 2.558073 3.739557 3.334355 0.000000 16 O 3.143720 4.167899 2.569038 3.335212 5.209492 17 C 5.641330 6.650509 5.231769 5.835062 6.930770 18 H 5.358674 6.387822 4.808189 5.483680 7.065892 19 H 6.306182 7.250380 5.821343 6.638446 7.476149 20 H 6.332664 7.373919 6.030582 6.387430 7.497370 21 O 6.519008 7.379083 6.468687 6.829803 6.682106 22 H 5.980248 6.403789 6.464298 6.413294 4.501993 23 H 6.768669 7.413119 7.128185 7.041304 5.851246 24 H 6.731769 7.270722 6.950637 7.261206 5.774109 16 17 18 19 20 16 O 0.000000 17 C 2.779804 0.000000 18 H 2.254555 1.088102 0.000000 19 H 3.496184 1.093157 1.791283 0.000000 20 H 3.565831 1.092135 1.794892 1.771849 0.000000 21 O 4.618334 2.680892 3.745843 2.687946 2.616921 22 H 6.029949 5.736890 6.526321 5.971044 5.927451 23 H 6.047591 5.026292 5.959631 5.262297 4.920236 24 H 6.026411 5.063326 5.997422 4.995906 5.268240 21 22 23 24 21 O 0.000000 22 H 3.789817 0.000000 23 H 2.682351 1.791436 0.000000 24 H 2.763024 1.790074 1.773458 0.000000 Stoichiometry C8H10N4O2 Framework group C1[X(C8H10N4O2)] Deg. of freedom 66 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 1.616836 2.603641 -0.006970 2 7 0 1.011041 1.273097 0.009233 3 6 0 1.856347 0.167940 0.011989 4 7 0 1.250864 -1.104189 0.007731 5 6 0 -0.137701 -1.385107 -0.013453 6 6 0 -0.908360 -0.175797 -0.001544 7 6 0 -0.353141 1.090177 0.001490 8 7 0 -1.304647 2.060356 -0.008812 9 6 0 -2.446749 1.378482 -0.015260 10 7 0 -2.280397 0.032448 -0.015350 11 6 0 -3.318561 -0.990778 0.043300 12 1 0 -4.245966 -0.574180 -0.355613 13 1 0 -3.004437 -1.850100 -0.548576 14 1 0 -3.478777 -1.318945 1.075150 15 1 0 -3.431034 1.828069 -0.025733 16 8 0 -0.579826 -2.531878 -0.042218 17 6 0 2.183688 -2.235122 0.005076 18 1 0 1.588078 -3.144908 0.043848 19 1 0 2.794573 -2.217671 -0.901294 20 1 0 2.848460 -2.169160 0.869071 21 8 0 3.072499 0.294128 0.014498 22 1 0 0.810770 3.334956 0.040098 23 1 0 2.285443 2.718718 0.849314 24 1 0 2.199318 2.742604 -0.921890 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0603992 0.7015135 0.4256384 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 927.1926294895 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 230 RedAO= T EigKep= 7.22D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/254260/Gau-26211.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000150 0.000069 0.000122 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -680.376860236 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0092 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.000046843 0.000147556 -0.000085577 2 7 -0.000232444 -0.000084169 -0.000054456 3 6 0.000039147 -0.000363275 0.000354025 4 7 0.000200434 0.000038264 -0.000559917 5 6 -0.000408534 -0.000285588 0.000530874 6 6 0.000233398 0.000639987 -0.000219832 7 6 0.000942199 -0.000018523 0.000645768 8 7 -0.000626829 -0.000086984 -0.000178010 9 6 0.000198494 -0.000085753 0.000172885 10 7 -0.000523567 -0.000191511 -0.000003026 11 6 0.000308996 -0.000154164 -0.000192312 12 1 -0.000085073 0.000061345 0.000062347 13 1 -0.000078522 -0.000059407 0.000079280 14 1 0.000020278 0.000022231 0.000038131 15 1 -0.000005944 0.000090114 -0.000190672 16 8 0.000122195 0.000207136 -0.000645373 17 6 0.000041266 -0.000106771 0.000088026 18 1 0.000073422 0.000041302 0.000122840 19 1 -0.000053902 0.000041937 -0.000051791 20 1 0.000031899 0.000062155 0.000077441 21 8 -0.000107243 0.000086241 0.000035786 22 1 -0.000040298 -0.000061626 -0.000061012 23 1 0.000006418 0.000040743 0.000012248 24 1 -0.000008946 0.000018761 0.000022324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000942199 RMS 0.000254909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000638964 RMS 0.000125481 Search for a local minimum. Step number 11 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 DE= -9.62D-06 DEPred=-9.77D-06 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 9.20D-02 DXNew= 2.7256D+00 2.7601D-01 Trust test= 9.85D-01 RLast= 9.20D-02 DXMaxT set to 1.62D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00101 0.00706 0.01001 0.01116 0.01431 Eigenvalues --- 0.01517 0.01743 0.01906 0.02148 0.02457 Eigenvalues --- 0.02691 0.03114 0.03482 0.04924 0.05498 Eigenvalues --- 0.07605 0.07653 0.07720 0.07806 0.07830 Eigenvalues --- 0.07869 0.15724 0.15830 0.15999 0.16001 Eigenvalues --- 0.16003 0.16033 0.16050 0.16125 0.16437 Eigenvalues --- 0.17170 0.23139 0.23902 0.24985 0.24993 Eigenvalues --- 0.25006 0.25028 0.25071 0.25275 0.27280 Eigenvalues --- 0.29422 0.31970 0.32058 0.32070 0.32136 Eigenvalues --- 0.32151 0.32197 0.32263 0.32339 0.33073 Eigenvalues --- 0.33332 0.37888 0.38450 0.39806 0.40901 Eigenvalues --- 0.41905 0.45460 0.46233 0.46910 0.48592 Eigenvalues --- 0.52655 0.57401 0.66018 0.75770 0.99949 Eigenvalues --- 1.04491 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-3.07391899D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.92682 -0.70326 -1.25328 0.73004 0.29968 Iteration 1 RMS(Cart)= 0.01160938 RMS(Int)= 0.00012227 Iteration 2 RMS(Cart)= 0.00012630 RMS(Int)= 0.00000725 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000725 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76288 0.00010 0.00043 -0.00010 0.00033 2.76321 R2 2.05866 0.00005 0.00008 -0.00009 -0.00001 2.05865 R3 2.06448 0.00003 0.00007 0.00024 0.00031 2.06478 R4 2.06636 -0.00003 -0.00028 0.00000 -0.00028 2.06608 R5 2.62932 0.00010 -0.00017 0.00007 -0.00010 2.62922 R6 2.60104 -0.00021 -0.00023 0.00007 -0.00015 2.60089 R7 2.66240 -0.00028 0.00019 -0.00030 -0.00011 2.66229 R8 2.31054 -0.00012 -0.00011 0.00004 -0.00007 2.31047 R9 2.67747 0.00018 -0.00047 0.00072 0.00025 2.67772 R10 2.77035 0.00019 0.00058 -0.00023 0.00035 2.77070 R11 2.70996 -0.00016 0.00032 -0.00013 0.00019 2.71014 R12 2.32320 -0.00064 -0.00045 -0.00001 -0.00046 2.32274 R13 2.61232 -0.00036 -0.00018 -0.00008 -0.00027 2.61205 R14 2.62260 0.00028 -0.00025 0.00039 0.00014 2.62273 R15 2.56802 0.00052 0.00006 0.00035 0.00041 2.56844 R16 2.51368 -0.00013 0.00045 -0.00006 0.00039 2.51407 R17 2.56299 -0.00005 -0.00062 0.00019 -0.00042 2.56256 R18 2.04497 0.00002 0.00000 0.00002 0.00001 2.04499 R19 2.75681 -0.00009 -0.00017 -0.00006 -0.00023 2.75658 R20 2.06384 0.00007 -0.00002 0.00003 0.00002 2.06386 R21 2.05922 0.00004 -0.00010 0.00026 0.00016 2.05937 R22 2.06843 0.00003 -0.00019 0.00008 -0.00011 2.06833 R23 2.05621 0.00011 0.00027 -0.00026 0.00001 2.05623 R24 2.06577 -0.00005 -0.00040 -0.00006 -0.00046 2.06531 R25 2.06384 0.00004 0.00018 0.00034 0.00051 2.06435 A1 1.87954 0.00009 0.00018 -0.00029 -0.00011 1.87943 A2 1.91852 -0.00004 0.00031 0.00036 0.00066 1.91918 A3 1.92372 -0.00003 -0.00072 -0.00025 -0.00097 1.92275 A4 1.92651 0.00000 -0.00025 -0.00009 -0.00034 1.92617 A5 1.92302 -0.00004 0.00053 0.00017 0.00070 1.92372 A6 1.89275 0.00003 -0.00004 0.00009 0.00005 1.89280 A7 2.06138 0.00011 0.00023 -0.00019 0.00004 2.06142 A8 2.13122 -0.00002 -0.00013 0.00028 0.00014 2.13136 A9 2.09046 -0.00009 -0.00004 -0.00006 -0.00011 2.09035 A10 2.04440 -0.00003 0.00014 -0.00014 0.00001 2.04441 A11 2.12036 -0.00001 0.00015 -0.00013 0.00003 2.12039 A12 2.11842 0.00004 -0.00033 0.00028 -0.00004 2.11838 A13 2.21461 -0.00007 -0.00009 0.00022 0.00012 2.21473 A14 2.00767 0.00020 0.00038 -0.00063 -0.00025 2.00742 A15 2.06079 -0.00013 -0.00025 0.00043 0.00018 2.06097 A16 1.93837 0.00008 0.00002 -0.00015 -0.00015 1.93822 A17 2.13856 -0.00019 -0.00034 0.00074 0.00041 2.13897 A18 2.20625 0.00010 0.00031 -0.00059 -0.00026 2.20599 A19 2.16091 -0.00015 0.00006 -0.00011 -0.00003 2.16087 A20 2.28862 0.00008 0.00006 -0.00011 -0.00001 2.28861 A21 1.83349 0.00007 -0.00011 0.00023 0.00015 1.83364 A22 2.11740 0.00025 0.00000 0.00029 0.00028 2.11768 A23 2.21321 -0.00018 -0.00008 -0.00012 -0.00019 2.21301 A24 1.95257 -0.00007 0.00008 -0.00016 -0.00009 1.95248 A25 1.80827 0.00000 -0.00021 0.00004 -0.00016 1.80811 A26 1.98607 0.00002 -0.00010 0.00017 0.00008 1.98614 A27 2.17491 -0.00021 -0.00061 -0.00024 -0.00085 2.17405 A28 2.12220 0.00018 0.00070 0.00008 0.00077 2.12297 A29 1.84437 -0.00001 0.00031 -0.00028 0.00002 1.84439 A30 2.21167 -0.00019 -0.00063 0.00003 -0.00060 2.21107 A31 2.22536 0.00021 0.00052 0.00033 0.00084 2.22620 A32 1.89870 0.00008 -0.00024 -0.00037 -0.00061 1.89809 A33 1.90301 0.00012 0.00100 0.00074 0.00174 1.90475 A34 1.93088 -0.00001 -0.00028 0.00013 -0.00015 1.93073 A35 1.92539 -0.00009 0.00004 -0.00040 -0.00036 1.92502 A36 1.91176 -0.00007 0.00000 -0.00007 -0.00007 1.91169 A37 1.89420 -0.00004 -0.00052 -0.00002 -0.00054 1.89367 A38 1.87198 0.00013 -0.00005 0.00002 -0.00002 1.87195 A39 1.92279 -0.00012 -0.00078 -0.00077 -0.00156 1.92123 A40 1.91695 0.00006 0.00091 0.00024 0.00115 1.91810 A41 1.92707 0.00001 0.00106 0.00082 0.00188 1.92895 A42 1.93424 -0.00011 -0.00083 -0.00057 -0.00140 1.93284 A43 1.89106 0.00002 -0.00031 0.00025 -0.00006 1.89100 D1 -3.09636 -0.00002 -0.00888 -0.00453 -0.01341 -3.10977 D2 0.06250 -0.00006 -0.01232 -0.00663 -0.01896 0.04355 D3 -0.99685 0.00001 -0.00890 -0.00461 -0.01350 -1.01036 D4 2.16201 -0.00003 -0.01234 -0.00671 -0.01905 2.14296 D5 1.08853 -0.00001 -0.00921 -0.00442 -0.01363 1.07490 D6 -2.03579 -0.00004 -0.01266 -0.00652 -0.01917 -2.05497 D7 -3.12568 -0.00012 -0.00344 -0.00197 -0.00541 -3.13109 D8 0.01270 0.00000 -0.00263 -0.00130 -0.00393 0.00877 D9 -0.00094 -0.00008 -0.00008 0.00008 0.00000 -0.00094 D10 3.13744 0.00003 0.00073 0.00075 0.00148 3.13892 D11 3.12583 0.00010 0.00136 0.00244 0.00379 3.12963 D12 -0.01136 0.00009 0.00129 0.00238 0.00367 -0.00769 D13 0.00179 0.00006 -0.00215 0.00031 -0.00184 -0.00005 D14 -3.13540 0.00006 -0.00222 0.00025 -0.00197 -3.13736 D15 0.01265 0.00006 -0.00104 -0.00168 -0.00272 0.00993 D16 3.13723 0.00006 0.00154 -0.00014 0.00141 3.13864 D17 -3.12573 -0.00005 -0.00184 -0.00235 -0.00420 -3.12993 D18 -0.00115 -0.00006 0.00074 -0.00081 -0.00007 -0.00122 D19 -0.02210 -0.00002 0.00387 0.00254 0.00641 -0.01570 D20 3.11593 0.00006 0.00403 0.00176 0.00580 3.12173 D21 3.13696 -0.00001 0.00120 0.00096 0.00217 3.13913 D22 -0.00819 0.00006 0.00137 0.00018 0.00156 -0.00663 D23 3.10122 0.00001 0.01619 0.00662 0.02281 3.12403 D24 -1.08390 0.00004 0.01700 0.00718 0.02418 -1.05973 D25 0.99783 0.00003 0.01670 0.00716 0.02386 1.02169 D26 -0.05580 0.00001 0.01854 0.00802 0.02656 -0.02924 D27 2.04227 0.00003 0.01934 0.00858 0.02792 2.07019 D28 -2.15918 0.00003 0.01904 0.00856 0.02761 -2.13158 D29 0.02214 -0.00001 -0.00607 -0.00204 -0.00810 0.01404 D30 3.14035 -0.00012 0.00183 -0.00118 0.00066 3.14101 D31 -3.11572 -0.00009 -0.00625 -0.00123 -0.00747 -3.12319 D32 0.00249 -0.00020 0.00165 -0.00037 0.00129 0.00378 D33 -0.01377 -0.00001 0.00564 0.00079 0.00642 -0.00735 D34 3.12402 -0.00001 0.00570 0.00084 0.00653 3.13055 D35 -3.13713 0.00007 -0.00053 0.00012 -0.00041 -3.13754 D36 0.00066 0.00007 -0.00047 0.00017 -0.00030 0.00036 D37 -3.12474 0.00000 -0.00649 -0.00054 -0.00704 -3.13178 D38 0.07732 0.00001 -0.00990 -0.00178 -0.01169 0.06563 D39 -0.00326 -0.00010 0.00029 0.00020 0.00049 -0.00277 D40 -3.08439 -0.00009 -0.00312 -0.00104 -0.00416 -3.08854 D41 3.13979 -0.00001 0.00051 -0.00042 0.00008 3.13988 D42 0.00226 -0.00002 0.00044 -0.00047 -0.00003 0.00222 D43 -0.00456 -0.00005 -0.00025 0.00062 0.00038 -0.00419 D44 -3.13981 -0.00004 0.00244 -0.00098 0.00146 -3.13835 D45 0.00508 0.00009 -0.00003 -0.00053 -0.00056 0.00452 D46 3.08557 0.00006 0.00337 0.00071 0.00407 3.08965 D47 3.14054 0.00008 -0.00263 0.00101 -0.00162 3.13892 D48 -0.06215 0.00005 0.00077 0.00225 0.00302 -0.05914 D49 -2.77272 -0.00009 -0.01256 -0.00867 -0.02124 -2.79396 D50 -0.67217 -0.00007 -0.01206 -0.00895 -0.02101 -0.69318 D51 1.40970 -0.00005 -0.01224 -0.00843 -0.02067 1.38903 D52 0.44228 -0.00006 -0.01669 -0.01016 -0.02685 0.41544 D53 2.54284 -0.00005 -0.01619 -0.01043 -0.02661 2.51622 D54 -1.65848 -0.00003 -0.01637 -0.00991 -0.02628 -1.68476 Item Value Threshold Converged? Maximum Force 0.000639 0.000450 NO RMS Force 0.000125 0.000300 YES Maximum Displacement 0.045018 0.001800 NO RMS Displacement 0.011609 0.001200 NO Predicted change in Energy=-2.128905D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032220 -0.046456 0.004084 2 7 0 0.007497 0.016009 1.464766 3 6 0 1.216978 -0.080766 2.145621 4 7 0 1.168019 -0.031252 3.552721 5 6 0 0.010271 0.096432 4.359670 6 6 0 -1.171459 0.195481 3.553148 7 6 0 -1.165586 0.152197 2.171602 8 7 0 -2.419272 0.253785 1.656568 9 6 0 -3.192156 0.362449 2.733962 10 7 0 -2.507406 0.331072 3.904007 11 6 0 -3.043082 0.485116 5.252036 12 1 0 -4.101036 0.214145 5.242534 13 1 0 -2.492471 -0.164922 5.931656 14 1 0 -2.933146 1.518755 5.594756 15 1 0 -4.269569 0.460640 2.709266 16 8 0 0.058382 0.110998 5.587785 17 6 0 2.467604 -0.141141 4.222587 18 1 0 2.285923 -0.070549 5.293096 19 1 0 2.937273 -1.096658 3.975891 20 1 0 3.127388 0.662769 3.888272 21 8 0 2.277203 -0.205333 1.549573 22 1 0 -0.990582 0.077708 -0.349799 23 1 0 0.670623 0.746685 -0.392431 24 1 0 0.431787 -1.009376 -0.325279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.462226 0.000000 3 C 2.447654 1.391321 0.000000 4 N 3.726003 2.389268 1.408822 0.000000 5 C 4.357985 2.896023 2.527757 1.416986 0.000000 6 C 3.755427 2.404888 2.786051 2.350439 1.434146 7 C 2.484419 1.376331 2.394067 2.717876 2.484631 8 N 2.971643 2.445922 3.684211 4.067591 3.637884 9 C 4.244531 3.459575 4.470241 4.453817 3.601282 10 N 4.669221 3.517655 4.139151 3.709909 2.569315 11 C 6.105821 4.885644 5.302655 4.570304 3.204740 12 H 6.677805 5.584876 6.161098 5.538829 4.206679 13 H 6.443929 5.122079 5.301053 4.367652 2.967012 14 H 6.519118 5.287953 5.628369 4.836526 3.494588 15 H 5.106911 4.476581 5.541933 5.524558 4.601469 16 O 5.585982 4.124427 3.636978 2.322286 1.229143 17 C 4.871943 3.698973 2.425180 1.466192 2.472594 18 H 5.749210 4.455876 3.324056 2.068855 2.465312 19 H 5.031651 4.015889 2.709491 2.108180 3.184037 20 H 5.016970 4.003174 2.690602 2.105561 3.203025 21 O 2.730152 2.282050 1.222647 2.296344 3.623077 22 H 1.089391 2.071862 3.335500 4.461064 4.814681 23 H 1.092637 2.103046 2.724865 4.051767 4.841628 24 H 1.093320 2.106109 2.753941 4.066651 4.832105 6 7 8 9 10 6 C 0.000000 7 C 1.382236 0.000000 8 N 2.271002 1.359157 0.000000 9 C 2.186815 2.113633 1.330389 0.000000 10 N 1.387891 2.198569 2.250493 1.356050 0.000000 11 C 2.544225 3.622831 3.656507 2.525463 1.458719 12 H 3.381833 4.248686 3.960941 2.672263 2.084463 13 H 2.744497 3.999900 4.296167 3.315558 2.087486 14 H 3.003791 4.087754 4.168158 3.096494 2.109616 15 H 3.221915 3.165270 2.138822 1.082160 2.132936 16 O 2.378948 3.629063 4.649045 4.332843 3.076818 17 C 3.715406 4.182422 5.533712 5.873882 5.007514 18 H 3.879650 4.658998 5.955535 6.061849 5.006683 19 H 4.327818 4.652800 5.991287 6.421937 5.629219 20 H 4.337136 4.651587 5.992762 6.431116 5.644570 21 O 4.008520 3.516752 4.720076 5.624860 5.359438 22 H 3.908910 2.528564 2.469345 3.799683 4.523252 23 H 4.389156 3.209259 3.740160 4.984279 5.360222 24 H 4.366265 3.183593 3.694838 4.936985 5.321890 11 12 13 14 15 11 C 0.000000 12 H 1.092146 0.000000 13 H 1.089774 1.790549 0.000000 14 H 1.094511 1.786067 1.772700 0.000000 15 H 2.823216 2.550806 3.732721 3.351372 0.000000 16 O 3.141938 4.174997 2.588674 3.306217 5.209538 17 C 5.640889 6.656843 5.246316 5.814311 6.931218 18 H 5.358055 6.393502 4.821796 5.464026 7.066317 19 H 6.316265 7.270515 5.845962 6.627438 7.481183 20 H 6.321876 7.367863 6.036829 6.354123 7.493056 21 O 6.518465 7.382131 6.477197 6.817898 6.681964 22 H 5.979907 6.400604 6.463066 6.417781 4.500696 23 H 6.761659 7.403051 7.129535 7.030623 5.840192 24 H 6.739040 7.283133 6.957990 7.263679 5.785512 16 17 18 19 20 16 O 0.000000 17 C 2.780592 0.000000 18 H 2.254272 1.088109 0.000000 19 H 3.513495 1.092913 1.792257 0.000000 20 H 3.551280 1.092407 1.794254 1.771836 0.000000 21 O 4.618483 2.680555 3.745959 2.667802 2.635513 22 H 6.029621 5.737043 6.526847 5.959763 5.938116 23 H 6.044991 5.031478 5.966766 5.255270 4.936310 24 H 6.029842 5.057812 5.990439 4.978468 5.274121 21 22 23 24 21 O 0.000000 22 H 3.790270 0.000000 23 H 2.694220 1.791354 0.000000 24 H 2.750840 1.790387 1.773501 0.000000 Stoichiometry C8H10N4O2 Framework group C1[X(C8H10N4O2)] Deg. of freedom 66 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 1.617411 2.603535 -0.003195 2 7 0 1.011285 1.272890 0.006842 3 6 0 1.856331 0.167600 0.009017 4 7 0 1.250620 -1.104360 0.005560 5 6 0 -0.138157 -1.385193 -0.011195 6 6 0 -0.908480 -0.175513 -0.004054 7 6 0 -0.352841 1.090119 0.000401 8 7 0 -1.304235 2.060738 -0.007059 9 6 0 -2.446607 1.378914 -0.013241 10 7 0 -2.280561 0.033070 -0.015366 11 6 0 -3.318157 -0.990837 0.038221 12 1 0 -4.251234 -0.565145 -0.337195 13 1 0 -3.015419 -1.838662 -0.575903 14 1 0 -3.462456 -1.340051 1.065441 15 1 0 -3.430459 1.829480 -0.023016 16 8 0 -0.580890 -2.531613 -0.033573 17 6 0 2.183621 -2.235389 0.004121 18 1 0 1.587515 -3.145552 0.019716 19 1 0 2.810671 -2.203381 -0.890442 20 1 0 2.832810 -2.182982 0.881138 21 8 0 3.072476 0.293494 0.011913 22 1 0 0.810678 3.334893 0.029519 23 1 0 2.272796 2.721426 0.863078 24 1 0 2.213923 2.739157 -0.909357 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0604056 0.7015454 0.4256346 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 927.1886786712 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 230 RedAO= T EigKep= 7.22D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/254260/Gau-26211.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000194 0.000066 0.000082 Ang= -0.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -680.376875471 A.U. after 10 cycles NFock= 10 Conv=0.93D-08 -V/T= 2.0092 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.000025113 0.000101586 0.000040321 2 7 -0.000228652 -0.000073683 -0.000141999 3 6 0.000040086 -0.000132765 0.000381750 4 7 0.000262643 0.000008785 -0.000458508 5 6 -0.000515582 -0.000423451 0.000276252 6 6 0.000338909 0.000755561 -0.000172931 7 6 0.000674928 -0.000032823 0.000471947 8 7 -0.000577295 -0.000096465 0.000052273 9 6 0.000179516 -0.000161679 -0.000194128 10 7 -0.000303994 -0.000224176 0.000194851 11 6 0.000226470 -0.000034914 -0.000192230 12 1 -0.000060701 0.000050045 0.000045664 13 1 -0.000086896 -0.000071454 0.000048761 14 1 0.000027516 -0.000000398 0.000027827 15 1 0.000002783 0.000107677 -0.000100125 16 8 0.000152368 0.000173709 -0.000405617 17 6 -0.000046375 -0.000058961 0.000005858 18 1 0.000063163 0.000032810 0.000111027 19 1 -0.000029469 0.000025234 0.000000627 20 1 0.000017803 0.000025575 0.000068922 21 8 -0.000061561 0.000037711 -0.000005906 22 1 -0.000029638 -0.000047025 -0.000062079 23 1 -0.000007297 0.000022194 0.000005757 24 1 -0.000013614 0.000016907 0.000001689 ------------------------------------------------------------------- Cartesian Forces: Max 0.000755561 RMS 0.000219548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000397037 RMS 0.000099517 Search for a local minimum. Step number 12 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 DE= -1.52D-05 DEPred=-2.13D-06 R= 7.16D+00 TightC=F SS= 1.41D+00 RLast= 9.82D-02 DXNew= 2.7256D+00 2.9472D-01 Trust test= 7.16D+00 RLast= 9.82D-02 DXMaxT set to 1.62D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00052 0.00703 0.01003 0.01127 0.01400 Eigenvalues --- 0.01470 0.01594 0.01848 0.02358 0.02504 Eigenvalues --- 0.02774 0.02978 0.03504 0.04754 0.05585 Eigenvalues --- 0.07619 0.07662 0.07715 0.07807 0.07815 Eigenvalues --- 0.07875 0.15773 0.15834 0.15989 0.16000 Eigenvalues --- 0.16003 0.16024 0.16061 0.16102 0.16291 Eigenvalues --- 0.16564 0.22858 0.23917 0.24874 0.24994 Eigenvalues --- 0.24998 0.25019 0.25131 0.25167 0.26297 Eigenvalues --- 0.29176 0.31971 0.32059 0.32069 0.32131 Eigenvalues --- 0.32143 0.32168 0.32258 0.32339 0.32909 Eigenvalues --- 0.33332 0.37665 0.38306 0.39843 0.40449 Eigenvalues --- 0.42028 0.45484 0.46208 0.46925 0.47753 Eigenvalues --- 0.52834 0.56032 0.65367 0.74899 0.99960 Eigenvalues --- 1.01151 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.77636155D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.70490 -1.50081 -0.61543 0.40624 0.00511 Iteration 1 RMS(Cart)= 0.02461047 RMS(Int)= 0.00056456 Iteration 2 RMS(Cart)= 0.00058331 RMS(Int)= 0.00000784 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000784 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76321 0.00001 0.00052 -0.00025 0.00027 2.76347 R2 2.05865 0.00004 0.00001 0.00005 0.00006 2.05871 R3 2.06478 0.00001 0.00054 0.00005 0.00058 2.06537 R4 2.06608 -0.00002 -0.00046 -0.00012 -0.00058 2.06549 R5 2.62922 0.00014 -0.00014 0.00032 0.00019 2.62940 R6 2.60089 -0.00017 -0.00029 -0.00012 -0.00041 2.60048 R7 2.66229 -0.00025 -0.00030 -0.00021 -0.00052 2.66177 R8 2.31047 -0.00005 -0.00012 0.00005 -0.00008 2.31039 R9 2.67772 0.00014 0.00052 0.00007 0.00058 2.67829 R10 2.77070 0.00009 0.00058 -0.00014 0.00044 2.77114 R11 2.71014 -0.00023 0.00018 -0.00043 -0.00025 2.70989 R12 2.32274 -0.00040 -0.00080 -0.00005 -0.00085 2.32190 R13 2.61205 -0.00028 -0.00051 -0.00018 -0.00069 2.61135 R14 2.62273 0.00020 0.00035 -0.00003 0.00033 2.62306 R15 2.56844 0.00039 0.00068 0.00015 0.00083 2.56927 R16 2.51407 -0.00030 0.00060 -0.00052 0.00008 2.51415 R17 2.56256 0.00009 -0.00064 0.00032 -0.00032 2.56224 R18 2.04499 0.00001 0.00002 0.00001 0.00002 2.04501 R19 2.75658 -0.00011 -0.00043 -0.00040 -0.00083 2.75575 R20 2.06386 0.00005 0.00006 -0.00001 0.00005 2.06391 R21 2.05937 0.00003 0.00030 0.00003 0.00033 2.05971 R22 2.06833 0.00001 -0.00013 -0.00019 -0.00032 2.06801 R23 2.05623 0.00010 0.00006 0.00016 0.00022 2.05645 R24 2.06531 -0.00003 -0.00077 -0.00017 -0.00095 2.06436 R25 2.06435 0.00001 0.00089 0.00006 0.00094 2.06529 A1 1.87943 0.00008 -0.00007 0.00018 0.00010 1.87953 A2 1.91918 -0.00003 0.00107 0.00039 0.00146 1.92065 A3 1.92275 -0.00001 -0.00159 -0.00020 -0.00178 1.92097 A4 1.92617 -0.00001 -0.00056 -0.00041 -0.00097 1.92520 A5 1.92372 -0.00005 0.00105 0.00014 0.00118 1.92490 A6 1.89280 0.00001 0.00009 -0.00009 0.00000 1.89280 A7 2.06142 0.00009 0.00014 0.00005 0.00015 2.06157 A8 2.13136 -0.00002 0.00022 0.00005 0.00023 2.13159 A9 2.09035 -0.00008 -0.00024 -0.00007 -0.00033 2.09003 A10 2.04441 -0.00002 0.00002 0.00008 0.00010 2.04451 A11 2.12039 -0.00003 0.00004 -0.00024 -0.00021 2.12019 A12 2.11838 0.00005 -0.00005 0.00016 0.00010 2.11848 A13 2.21473 -0.00007 0.00015 -0.00016 -0.00004 2.21470 A14 2.00742 0.00023 -0.00035 0.00073 0.00037 2.00779 A15 2.06097 -0.00016 0.00028 -0.00055 -0.00028 2.06069 A16 1.93822 0.00008 -0.00017 0.00005 -0.00014 1.93808 A17 2.13897 -0.00021 0.00063 -0.00055 0.00009 2.13906 A18 2.20599 0.00013 -0.00046 0.00050 0.00005 2.20604 A19 2.16087 -0.00007 -0.00020 0.00024 0.00002 2.16089 A20 2.28861 0.00005 0.00002 -0.00020 -0.00019 2.28841 A21 1.83364 0.00002 0.00029 -0.00005 0.00024 1.83388 A22 2.11768 0.00016 0.00059 -0.00012 0.00047 2.11815 A23 2.21301 -0.00012 -0.00040 0.00004 -0.00037 2.21265 A24 1.95248 -0.00004 -0.00018 0.00008 -0.00010 1.95238 A25 1.80811 0.00003 -0.00018 -0.00002 -0.00020 1.80791 A26 1.98614 0.00003 0.00010 0.00007 0.00018 1.98632 A27 2.17405 -0.00011 -0.00157 0.00032 -0.00125 2.17281 A28 2.12297 0.00009 0.00146 -0.00039 0.00107 2.12404 A29 1.84439 -0.00003 -0.00001 -0.00008 -0.00010 1.84429 A30 2.21107 -0.00008 -0.00099 0.00031 -0.00071 2.21036 A31 2.22620 0.00010 0.00152 -0.00022 0.00127 2.22748 A32 1.89809 0.00006 -0.00093 -0.00047 -0.00140 1.89670 A33 1.90475 0.00008 0.00297 0.00068 0.00364 1.90839 A34 1.93073 0.00000 -0.00013 -0.00003 -0.00016 1.93057 A35 1.92502 -0.00008 -0.00073 -0.00049 -0.00121 1.92381 A36 1.91169 -0.00004 -0.00026 0.00021 -0.00005 1.91165 A37 1.89367 -0.00002 -0.00092 0.00011 -0.00082 1.89285 A38 1.87195 0.00010 0.00016 -0.00016 -0.00001 1.87195 A39 1.92123 -0.00004 -0.00271 0.00007 -0.00264 1.91859 A40 1.91810 0.00006 0.00196 0.00067 0.00263 1.92073 A41 1.92895 -0.00002 0.00307 0.00034 0.00342 1.93237 A42 1.93284 -0.00009 -0.00244 -0.00089 -0.00333 1.92951 A43 1.89100 0.00000 -0.00005 -0.00002 -0.00007 1.89093 D1 -3.10977 -0.00002 -0.02197 -0.00598 -0.02795 -3.13772 D2 0.04355 -0.00004 -0.03178 -0.00830 -0.04008 0.00347 D3 -1.01036 0.00000 -0.02207 -0.00615 -0.02821 -1.03857 D4 2.14296 -0.00002 -0.03188 -0.00847 -0.04035 2.10261 D5 1.07490 -0.00001 -0.02228 -0.00614 -0.02841 1.04649 D6 -2.05497 -0.00003 -0.03208 -0.00846 -0.04054 -2.09551 D7 -3.13109 -0.00005 -0.00956 0.00081 -0.00875 -3.13984 D8 0.00877 -0.00001 -0.00690 -0.00080 -0.00770 0.00107 D9 -0.00094 -0.00002 0.00001 0.00308 0.00309 0.00215 D10 3.13892 0.00002 0.00267 0.00147 0.00414 -3.14013 D11 3.12963 0.00007 0.00732 0.00142 0.00874 3.13837 D12 -0.00769 0.00007 0.00710 0.00170 0.00879 0.00110 D13 -0.00005 0.00004 -0.00264 -0.00095 -0.00359 -0.00364 D14 -3.13736 0.00004 -0.00287 -0.00067 -0.00354 -3.14090 D15 0.00993 0.00002 -0.00419 -0.00396 -0.00815 0.00178 D16 3.13864 0.00002 0.00262 -0.00177 0.00085 3.13949 D17 -3.12993 -0.00002 -0.00685 -0.00236 -0.00920 -3.13913 D18 -0.00122 -0.00003 -0.00004 -0.00017 -0.00021 -0.00142 D19 -0.01570 -0.00003 0.00967 0.00225 0.01192 -0.00377 D20 3.12173 0.00007 0.01118 0.00188 0.01306 3.13479 D21 3.13913 -0.00003 0.00268 0.00000 0.00268 -3.14138 D22 -0.00663 0.00007 0.00419 -0.00038 0.00382 -0.00281 D23 3.12403 0.00000 0.03765 0.00725 0.04490 -3.11426 D24 -1.05973 0.00001 0.03990 0.00760 0.04751 -1.01222 D25 1.02169 0.00002 0.03938 0.00804 0.04742 1.06911 D26 -0.02924 0.00000 0.04382 0.00923 0.05305 0.02381 D27 2.07019 0.00001 0.04607 0.00959 0.05566 2.12585 D28 -2.13158 0.00002 0.04555 0.01002 0.05557 -2.07601 D29 0.01404 0.00005 -0.01208 0.00020 -0.01187 0.00217 D30 3.14101 -0.00008 0.00138 -0.00087 0.00051 3.14152 D31 -3.12319 -0.00005 -0.01367 0.00060 -0.01306 -3.13625 D32 0.00378 -0.00018 -0.00021 -0.00047 -0.00068 0.00310 D33 -0.00735 -0.00006 0.00947 -0.00080 0.00868 0.00133 D34 3.13055 -0.00006 0.00967 -0.00104 0.00863 3.13918 D35 -3.13754 0.00004 -0.00102 0.00004 -0.00098 -3.13851 D36 0.00036 0.00004 -0.00083 -0.00020 -0.00102 -0.00066 D37 -3.13178 0.00005 -0.01016 0.00080 -0.00936 -3.14114 D38 0.06563 0.00006 -0.01934 0.00065 -0.01869 0.04695 D39 -0.00277 -0.00006 0.00141 -0.00011 0.00129 -0.00148 D40 -3.08854 -0.00005 -0.00778 -0.00027 -0.00803 -3.09658 D41 3.13988 0.00000 0.00009 0.00017 0.00026 3.14014 D42 0.00222 0.00000 -0.00012 0.00043 0.00031 0.00253 D43 -0.00419 -0.00004 0.00110 -0.00052 0.00058 -0.00360 D44 -3.13835 -0.00006 0.00164 -0.00131 0.00032 -3.13802 D45 0.00452 0.00007 -0.00163 0.00041 -0.00122 0.00330 D46 3.08965 0.00005 0.00754 0.00059 0.00814 3.09779 D47 3.13892 0.00008 -0.00216 0.00118 -0.00098 3.13794 D48 -0.05914 0.00006 0.00701 0.00136 0.00838 -0.05075 D49 -2.79396 -0.00008 -0.03452 -0.01426 -0.04878 -2.84275 D50 -0.69318 -0.00009 -0.03419 -0.01473 -0.04892 -0.74210 D51 1.38903 -0.00006 -0.03354 -0.01420 -0.04774 1.34129 D52 0.41544 -0.00005 -0.04560 -0.01446 -0.06006 0.35538 D53 2.51622 -0.00006 -0.04527 -0.01493 -0.06020 2.45603 D54 -1.68476 -0.00003 -0.04462 -0.01439 -0.05901 -1.74377 Item Value Threshold Converged? Maximum Force 0.000397 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.103507 0.001800 NO RMS Displacement 0.024613 0.001200 NO Predicted change in Energy=-1.468262D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031425 -0.051393 0.003968 2 7 0 0.006229 0.004950 1.465033 3 6 0 1.216107 -0.088387 2.145864 4 7 0 1.167730 -0.033989 3.552531 5 6 0 0.010784 0.104749 4.359342 6 6 0 -1.171666 0.193891 3.552958 7 6 0 -1.165964 0.146243 2.171923 8 7 0 -2.419881 0.249302 1.656583 9 6 0 -3.192102 0.363623 2.733918 10 7 0 -2.507212 0.335230 3.903758 11 6 0 -3.041682 0.485919 5.252172 12 1 0 -4.111860 0.268918 5.230402 13 1 0 -2.530610 -0.205158 5.922404 14 1 0 -2.882401 1.504895 5.618099 15 1 0 -4.269283 0.464150 2.707946 16 8 0 0.060393 0.136386 5.586627 17 6 0 2.467773 -0.139263 4.222760 18 1 0 2.281549 -0.111562 5.294575 19 1 0 2.958001 -1.073574 3.939733 20 1 0 3.111894 0.691446 3.923643 21 8 0 2.276189 -0.213028 1.549661 22 1 0 -0.995300 0.040157 -0.348590 23 1 0 0.642485 0.763739 -0.391879 24 1 0 0.462804 -0.999457 -0.327338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.462368 0.000000 3 C 2.447971 1.391420 0.000000 4 N 3.726096 2.389194 1.408549 0.000000 5 C 4.358221 2.896033 2.527764 1.417292 0.000000 6 C 3.755386 2.404697 2.785867 2.350469 1.434012 7 C 2.484518 1.376115 2.393740 2.717479 2.484203 8 N 2.971608 2.445897 3.684270 4.067656 3.637848 9 C 4.244525 3.459485 4.470171 4.453803 3.601042 10 N 4.669317 3.517649 4.139172 3.710105 2.569238 11 C 6.105435 4.885030 5.301674 4.569271 3.203121 12 H 6.677202 5.586264 6.166789 5.548070 4.216859 13 H 6.451012 5.133016 5.321069 4.395830 2.999648 14 H 6.513899 5.276550 5.602921 4.799822 3.451869 15 H 5.106209 4.476126 5.541727 5.524724 4.601657 16 O 5.585891 4.124045 3.636625 2.322234 1.228694 17 C 4.872548 3.699332 2.425438 1.466425 2.472851 18 H 5.749540 4.456013 3.324167 2.069138 2.465325 19 H 5.009985 4.000039 2.687518 2.106118 3.201656 20 H 5.040333 4.020099 2.713419 2.108022 3.186053 21 O 2.730249 2.281971 1.222606 2.296132 3.623168 22 H 1.089423 2.072083 3.336038 4.461271 4.814666 23 H 1.092946 2.104448 2.737755 4.058401 4.838121 24 H 1.093012 2.104729 2.741212 4.059855 4.836172 6 7 8 9 10 6 C 0.000000 7 C 1.381869 0.000000 8 N 2.270979 1.359597 0.000000 9 C 2.186732 2.113842 1.330430 0.000000 10 N 1.388063 2.198617 2.250512 1.355879 0.000000 11 C 2.543535 3.622380 3.656622 2.525706 1.458282 12 H 3.385881 4.248253 3.954157 2.662210 2.083094 13 H 2.760479 4.006476 4.291389 3.305681 2.089856 14 H 2.984988 4.082674 4.181393 3.117197 2.108992 15 H 3.222159 3.165276 2.138179 1.082173 2.133419 16 O 2.378463 3.628257 4.648629 4.332241 3.076391 17 C 3.715527 4.182283 5.534023 5.873988 5.007732 18 H 3.879592 4.658623 5.955557 6.061653 5.006619 19 H 4.337074 4.649752 5.990358 6.429875 5.643985 20 H 4.328263 4.654658 5.994630 6.423651 5.630421 21 O 4.008302 3.516348 4.719985 5.624695 5.359411 22 H 3.908557 2.528510 2.468581 3.799003 4.522766 23 H 4.379225 3.197635 3.720072 4.963342 5.343848 24 H 4.376330 3.195593 3.715537 4.958589 5.338965 11 12 13 14 15 11 C 0.000000 12 H 1.092175 0.000000 13 H 1.089950 1.789963 0.000000 14 H 1.094342 1.785922 1.772184 0.000000 15 H 2.824989 2.534893 3.715332 3.387563 0.000000 16 O 3.139570 4.189530 2.634900 3.245588 5.209637 17 C 5.639560 6.668848 5.279864 5.768413 6.931572 18 H 5.356825 6.405043 4.853845 5.420699 7.066505 19 H 6.336458 7.311022 5.899998 6.601189 7.491029 20 H 6.298708 7.353148 6.052834 6.282074 7.484073 21 O 6.517428 7.388322 6.498173 6.790765 6.681571 22 H 5.979542 6.394563 6.460861 6.427129 4.499016 23 H 6.745783 7.379614 7.132844 7.006709 5.815852 24 H 6.754161 7.309227 6.975006 7.267076 5.809280 16 17 18 19 20 16 O 0.000000 17 C 2.780574 0.000000 18 H 2.253954 1.088226 0.000000 19 H 3.545757 1.092412 1.794060 0.000000 20 H 3.519271 1.092904 1.792693 1.771790 0.000000 21 O 4.618326 2.680970 3.746292 2.630181 2.674373 22 H 6.029141 5.737796 6.527333 5.937904 5.961980 23 H 6.039448 5.044004 5.982344 5.244063 4.972619 24 H 6.035482 5.046109 5.975123 4.943622 5.286556 21 22 23 24 21 O 0.000000 22 H 3.790791 0.000000 23 H 2.718941 1.791029 0.000000 24 H 2.725795 1.790898 1.773502 0.000000 Stoichiometry C8H10N4O2 Framework group C1[X(C8H10N4O2)] Deg. of freedom 66 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 1.617706 2.603566 0.003754 2 7 0 1.011423 1.272800 0.001871 3 6 0 1.856288 0.167249 0.004691 4 7 0 1.250555 -1.104396 0.000610 5 6 0 -0.138640 -1.385068 -0.008139 6 6 0 -0.908426 -0.175184 -0.007618 7 6 0 -0.352479 1.089906 -0.002079 8 7 0 -1.303951 2.061087 -0.005925 9 6 0 -2.446400 1.379302 -0.010591 10 7 0 -2.280682 0.033594 -0.014422 11 6 0 -3.317214 -0.991178 0.030657 12 1 0 -4.261758 -0.547569 -0.291667 13 1 0 -3.041680 -1.812693 -0.630543 14 1 0 -3.425654 -1.385092 1.045869 15 1 0 -3.429698 1.831156 -0.017764 16 8 0 -0.581661 -2.531070 -0.018217 17 6 0 2.183152 -2.236061 0.001012 18 1 0 1.586811 -3.145788 -0.030756 19 1 0 2.842359 -2.175582 -0.867983 20 1 0 2.799993 -2.212935 0.902906 21 8 0 3.072386 0.293126 0.009751 22 1 0 0.810437 3.335110 0.005097 23 1 0 2.244271 2.728517 0.890509 24 1 0 2.243770 2.731643 -0.882991 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0603720 0.7016838 0.4256606 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 927.2047336570 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 230 RedAO= T EigKep= 7.21D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/254260/Gau-26211.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000401 0.000126 0.000072 Ang= -0.05 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -680.376894172 A.U. after 11 cycles NFock= 11 Conv=0.93D-08 -V/T= 2.0092 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.000003116 0.000017401 0.000139250 2 7 -0.000149502 -0.000026775 -0.000170521 3 6 0.000081176 0.000069314 0.000287405 4 7 0.000277131 -0.000041410 -0.000262611 5 6 -0.000408881 -0.000338994 -0.000067332 6 6 0.000280681 0.000850133 -0.000032329 7 6 0.000199220 -0.000135913 0.000053364 8 7 -0.000336569 -0.000048334 0.000263119 9 6 0.000105496 -0.000180171 -0.000499998 10 7 0.000004232 -0.000297920 0.000322363 11 6 0.000039606 0.000153744 -0.000132418 12 1 -0.000011707 0.000031208 0.000018115 13 1 -0.000072678 -0.000107502 0.000041912 14 1 0.000059435 -0.000040585 -0.000004574 15 1 0.000008312 0.000079150 0.000050093 16 8 0.000061511 0.000011778 0.000045881 17 6 -0.000138907 0.000044891 -0.000033494 18 1 0.000059693 0.000004380 0.000028817 19 1 -0.000018949 -0.000030056 0.000067828 20 1 -0.000019523 -0.000013898 0.000007237 21 8 0.000016808 0.000008600 -0.000071630 22 1 -0.000001499 -0.000013901 -0.000031267 23 1 -0.000017197 0.000001305 -0.000007540 24 1 -0.000014773 0.000003555 -0.000011671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000850133 RMS 0.000177099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000330326 RMS 0.000066172 Search for a local minimum. Step number 13 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 DE= -1.87D-05 DEPred=-1.47D-05 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 2.06D-01 DXNew= 2.7256D+00 6.1889D-01 Trust test= 1.27D+00 RLast= 2.06D-01 DXMaxT set to 1.62D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00040 0.00703 0.00994 0.01102 0.01306 Eigenvalues --- 0.01446 0.01557 0.01836 0.02333 0.02656 Eigenvalues --- 0.02829 0.02947 0.03545 0.04785 0.05679 Eigenvalues --- 0.07619 0.07672 0.07700 0.07809 0.07812 Eigenvalues --- 0.07878 0.15798 0.15925 0.15959 0.16003 Eigenvalues --- 0.16009 0.16013 0.16049 0.16177 0.16208 Eigenvalues --- 0.16532 0.22910 0.23978 0.24621 0.24995 Eigenvalues --- 0.25001 0.25026 0.25132 0.25378 0.25876 Eigenvalues --- 0.28877 0.31972 0.32059 0.32084 0.32130 Eigenvalues --- 0.32140 0.32169 0.32268 0.32339 0.32753 Eigenvalues --- 0.33333 0.37670 0.38507 0.39825 0.40333 Eigenvalues --- 0.42112 0.45415 0.46206 0.46824 0.47043 Eigenvalues --- 0.53362 0.55590 0.65423 0.73454 0.99948 Eigenvalues --- 1.01747 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.42284506D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.11756 -2.31717 0.88028 0.51445 -0.19512 Iteration 1 RMS(Cart)= 0.01526618 RMS(Int)= 0.00024031 Iteration 2 RMS(Cart)= 0.00024788 RMS(Int)= 0.00000606 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000606 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76347 -0.00009 -0.00010 -0.00005 -0.00015 2.76332 R2 2.05871 0.00001 0.00007 -0.00004 0.00003 2.05874 R3 2.06537 0.00000 0.00023 0.00010 0.00033 2.06569 R4 2.06549 -0.00001 -0.00028 -0.00008 -0.00036 2.06513 R5 2.62940 0.00016 0.00040 0.00020 0.00060 2.63000 R6 2.60048 -0.00005 -0.00034 0.00002 -0.00033 2.60015 R7 2.66177 -0.00012 -0.00054 0.00002 -0.00052 2.66125 R8 2.31039 0.00005 0.00000 0.00004 0.00005 2.31044 R9 2.67829 0.00014 0.00046 0.00036 0.00083 2.67912 R10 2.77114 -0.00007 0.00008 -0.00015 -0.00007 2.77107 R11 2.70989 -0.00022 -0.00052 -0.00006 -0.00058 2.70931 R12 2.32190 0.00005 -0.00042 0.00009 -0.00034 2.32156 R13 2.61135 -0.00005 -0.00049 0.00013 -0.00037 2.61098 R14 2.62306 0.00003 0.00028 -0.00008 0.00020 2.62326 R15 2.56927 0.00015 0.00061 0.00014 0.00075 2.57002 R16 2.51415 -0.00033 -0.00045 -0.00003 -0.00047 2.51368 R17 2.56224 0.00018 0.00015 0.00004 0.00020 2.56244 R18 2.04501 0.00000 0.00001 0.00000 0.00001 2.04502 R19 2.75575 -0.00008 -0.00065 -0.00002 -0.00067 2.75509 R20 2.06391 0.00001 0.00006 -0.00005 0.00001 2.06392 R21 2.05971 0.00006 0.00016 0.00036 0.00052 2.06023 R22 2.06801 -0.00003 -0.00020 -0.00017 -0.00038 2.06763 R23 2.05645 0.00002 0.00023 -0.00014 0.00009 2.05654 R24 2.06436 0.00000 -0.00043 -0.00009 -0.00052 2.06384 R25 2.06529 -0.00003 0.00033 0.00010 0.00043 2.06572 A1 1.87953 0.00004 0.00026 -0.00006 0.00020 1.87973 A2 1.92065 0.00000 0.00064 0.00034 0.00098 1.92163 A3 1.92097 0.00001 -0.00066 -0.00033 -0.00100 1.91997 A4 1.92520 -0.00002 -0.00051 -0.00022 -0.00073 1.92447 A5 1.92490 -0.00003 0.00031 0.00021 0.00052 1.92543 A6 1.89280 0.00000 -0.00004 0.00007 0.00003 1.89283 A7 2.06157 0.00004 0.00015 0.00000 0.00015 2.06172 A8 2.13159 -0.00002 0.00007 -0.00010 -0.00002 2.13157 A9 2.09003 -0.00002 -0.00025 0.00009 -0.00016 2.08987 A10 2.04451 -0.00003 0.00005 -0.00012 -0.00007 2.04444 A11 2.12019 -0.00005 -0.00031 -0.00011 -0.00042 2.11977 A12 2.11848 0.00008 0.00026 0.00023 0.00049 2.11898 A13 2.21470 -0.00003 -0.00015 0.00008 -0.00007 2.21462 A14 2.00779 0.00016 0.00082 0.00001 0.00083 2.00862 A15 2.06069 -0.00012 -0.00067 -0.00008 -0.00075 2.05994 A16 1.93808 0.00004 0.00004 -0.00010 -0.00006 1.93802 A17 2.13906 -0.00008 -0.00055 0.00048 -0.00007 2.13899 A18 2.20604 0.00005 0.00052 -0.00038 0.00013 2.20617 A19 2.16089 0.00003 -0.00004 0.00010 0.00011 2.16100 A20 2.28841 -0.00002 -0.00015 -0.00030 -0.00041 2.28801 A21 1.83388 0.00000 0.00009 0.00019 0.00030 1.83417 A22 2.11815 0.00002 0.00030 -0.00006 0.00025 2.11840 A23 2.21265 0.00001 -0.00029 0.00029 0.00000 2.21265 A24 1.95238 -0.00003 -0.00002 -0.00023 -0.00025 1.95213 A25 1.80791 0.00005 -0.00008 0.00008 0.00000 1.80791 A26 1.98632 0.00003 0.00017 0.00006 0.00022 1.98654 A27 2.17281 0.00004 -0.00046 0.00035 -0.00011 2.17269 A28 2.12404 -0.00007 0.00030 -0.00040 -0.00010 2.12393 A29 1.84429 -0.00004 -0.00017 -0.00010 -0.00027 1.84402 A30 2.21036 0.00006 -0.00017 -0.00001 -0.00016 2.21020 A31 2.22748 -0.00002 0.00047 0.00011 0.00059 2.22807 A32 1.89670 0.00002 -0.00065 -0.00016 -0.00081 1.89589 A33 1.90839 0.00005 0.00175 0.00075 0.00250 1.91089 A34 1.93057 -0.00003 0.00002 -0.00037 -0.00035 1.93021 A35 1.92381 -0.00006 -0.00090 -0.00046 -0.00136 1.92245 A36 1.91165 0.00001 -0.00003 0.00029 0.00026 1.91190 A37 1.89285 0.00001 -0.00018 -0.00005 -0.00023 1.89261 A38 1.87195 0.00008 0.00005 0.00056 0.00061 1.87256 A39 1.91859 0.00002 -0.00083 -0.00062 -0.00145 1.91714 A40 1.92073 -0.00002 0.00130 -0.00003 0.00127 1.92200 A41 1.93237 -0.00006 0.00127 0.00000 0.00127 1.93363 A42 1.92951 -0.00004 -0.00183 -0.00022 -0.00205 1.92746 A43 1.89093 0.00002 0.00005 0.00030 0.00035 1.89128 D1 -3.13772 0.00000 -0.01273 -0.00398 -0.01670 3.12876 D2 0.00347 -0.00001 -0.01878 -0.00541 -0.02419 -0.02073 D3 -1.03857 0.00000 -0.01282 -0.00409 -0.01690 -1.05548 D4 2.10261 -0.00001 -0.01887 -0.00552 -0.02439 2.07822 D5 1.04649 0.00000 -0.01288 -0.00400 -0.01688 1.02961 D6 -2.09551 0.00000 -0.01893 -0.00544 -0.02437 -2.11988 D7 -3.13984 0.00003 -0.00346 0.00035 -0.00310 3.14024 D8 0.00107 0.00000 -0.00375 0.00017 -0.00357 -0.00250 D9 0.00215 0.00004 0.00245 0.00175 0.00420 0.00635 D10 -3.14013 0.00001 0.00216 0.00157 0.00373 -3.13640 D11 3.13837 0.00003 0.00564 0.00098 0.00662 -3.13820 D12 0.00110 0.00002 0.00614 0.00064 0.00678 0.00788 D13 -0.00364 0.00002 -0.00051 -0.00048 -0.00098 -0.00462 D14 -3.14090 0.00001 -0.00001 -0.00082 -0.00083 3.14146 D15 0.00178 -0.00003 -0.00518 -0.00170 -0.00688 -0.00510 D16 3.13949 -0.00003 -0.00103 -0.00047 -0.00149 3.13799 D17 -3.13913 0.00000 -0.00488 -0.00152 -0.00640 3.13765 D18 -0.00142 -0.00001 -0.00074 -0.00029 -0.00102 -0.00245 D19 -0.00377 -0.00003 0.00512 0.00026 0.00539 0.00161 D20 3.13479 0.00000 0.00578 0.00033 0.00610 3.14089 D21 -3.14138 -0.00003 0.00085 -0.00100 -0.00014 -3.14152 D22 -0.00281 0.00000 0.00151 -0.00094 0.00057 -0.00224 D23 -3.11426 -0.00002 0.01847 0.00342 0.02189 -3.09237 D24 -1.01222 -0.00004 0.01956 0.00340 0.02296 -0.98926 D25 1.06911 -0.00002 0.01991 0.00336 0.02327 1.09238 D26 0.02381 -0.00002 0.02223 0.00454 0.02677 0.05058 D27 2.12585 -0.00004 0.02332 0.00452 0.02784 2.15369 D28 -2.07601 -0.00002 0.02367 0.00448 0.02815 -2.04786 D29 0.00217 0.00010 -0.00279 0.00116 -0.00163 0.00054 D30 3.14152 -0.00006 -0.00254 -0.00105 -0.00359 3.13794 D31 -3.13625 0.00006 -0.00347 0.00109 -0.00237 -3.13863 D32 0.00310 -0.00009 -0.00322 -0.00112 -0.00433 -0.00123 D33 0.00133 -0.00010 0.00078 -0.00110 -0.00032 0.00100 D34 3.13918 -0.00009 0.00035 -0.00081 -0.00046 3.13873 D35 -3.13851 0.00003 0.00058 0.00062 0.00120 -3.13731 D36 -0.00066 0.00003 0.00016 0.00091 0.00107 0.00041 D37 -3.14114 0.00009 -0.00058 0.00137 0.00080 -3.14035 D38 0.04695 0.00012 -0.00424 0.00132 -0.00292 0.04402 D39 -0.00148 -0.00004 -0.00036 -0.00052 -0.00089 -0.00237 D40 -3.09658 -0.00001 -0.00402 -0.00058 -0.00461 -3.10118 D41 3.14014 0.00000 -0.00033 -0.00060 -0.00093 3.13921 D42 0.00253 -0.00001 0.00012 -0.00091 -0.00079 0.00174 D43 -0.00360 -0.00002 -0.00038 0.00056 0.00018 -0.00342 D44 -3.13802 -0.00004 -0.00174 0.00068 -0.00106 -3.13908 D45 0.00330 0.00004 0.00048 -0.00002 0.00046 0.00376 D46 3.09779 0.00002 0.00418 0.00003 0.00421 3.10199 D47 3.13794 0.00006 0.00180 -0.00013 0.00166 3.13960 D48 -0.05075 0.00003 0.00549 -0.00008 0.00541 -0.04535 D49 -2.84275 -0.00007 -0.02582 -0.01220 -0.03802 -2.88077 D50 -0.74210 -0.00011 -0.02627 -0.01240 -0.03867 -0.78077 D51 1.34129 -0.00008 -0.02539 -0.01222 -0.03761 1.30368 D52 0.35538 -0.00004 -0.03026 -0.01226 -0.04252 0.31286 D53 2.45603 -0.00007 -0.03071 -0.01247 -0.04317 2.41286 D54 -1.74377 -0.00004 -0.02982 -0.01229 -0.04211 -1.78588 Item Value Threshold Converged? Maximum Force 0.000330 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.074139 0.001800 NO RMS Displacement 0.015267 0.001200 NO Predicted change in Energy=-3.041825D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030747 -0.054276 0.003834 2 7 0 0.005621 -0.000708 1.464925 3 6 0 1.216165 -0.090544 2.145693 4 7 0 1.167909 -0.035025 3.552044 5 6 0 0.011103 0.109433 4.358819 6 6 0 -1.171227 0.196107 3.552537 7 6 0 -1.165992 0.143348 2.171881 8 7 0 -2.420579 0.244562 1.656755 9 6 0 -3.192116 0.361832 2.733953 10 7 0 -2.506784 0.337348 3.903743 11 6 0 -3.040616 0.487038 5.252139 12 1 0 -4.117646 0.308151 5.222776 13 1 0 -2.558620 -0.231085 5.915895 14 1 0 -2.847131 1.494333 5.633019 15 1 0 -4.269254 0.462915 2.708096 16 8 0 0.061372 0.147922 5.585703 17 6 0 2.467542 -0.138440 4.223276 18 1 0 2.279350 -0.132661 5.295137 19 1 0 2.967733 -1.061536 3.922509 20 1 0 3.103785 0.705089 3.942926 21 8 0 2.276121 -0.213635 1.548896 22 1 0 -0.997886 0.016617 -0.347964 23 1 0 0.624276 0.773796 -0.392307 24 1 0 0.481529 -0.992792 -0.328193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.462288 0.000000 3 C 2.448283 1.391738 0.000000 4 N 3.726030 2.389175 1.408273 0.000000 5 C 4.358105 2.895995 2.527863 1.417729 0.000000 6 C 3.755093 2.404544 2.785860 2.350527 1.433704 7 C 2.484285 1.375942 2.393755 2.717307 2.483827 8 N 2.971608 2.446099 3.684734 4.067866 3.637649 9 C 4.244237 3.459392 4.470306 4.453829 3.600626 10 N 4.669232 3.517711 4.139345 3.710218 2.568811 11 C 6.104998 4.884715 5.301301 4.568868 3.202123 12 H 6.676667 5.587322 6.170651 5.553937 4.222852 13 H 6.456667 5.141940 5.336963 4.417381 3.023891 14 H 6.509078 5.267481 5.584233 4.773882 3.422140 15 H 5.105930 4.476044 5.541880 5.524756 4.601227 16 O 5.585614 4.123834 3.636493 2.322426 1.228516 17 C 4.873268 3.699801 2.425817 1.466388 2.472631 18 H 5.749804 4.456207 3.324325 2.069592 2.465816 19 H 4.999647 3.992391 2.677292 2.104836 3.209859 20 H 5.053379 4.029549 2.725103 2.109069 3.176862 21 O 2.730259 2.282008 1.222630 2.296222 3.623582 22 H 1.089437 2.072170 3.336439 4.461322 4.814611 23 H 1.093118 2.105208 2.745698 4.062958 4.836379 24 H 1.092822 2.103804 2.733835 4.055203 4.837797 6 7 8 9 10 6 C 0.000000 7 C 1.381673 0.000000 8 N 2.270952 1.359996 0.000000 9 C 2.186673 2.113963 1.330180 0.000000 10 N 1.388167 2.198796 2.250555 1.355983 0.000000 11 C 2.543207 3.622199 3.656505 2.525844 1.457928 12 H 3.388752 4.248221 3.949758 2.655885 2.082205 13 H 2.773593 4.012138 4.287840 3.298124 2.091544 14 H 2.970261 4.078096 4.189816 3.131478 2.108280 15 H 3.222117 3.165420 2.137895 1.082179 2.133458 16 O 2.378105 3.627757 4.648232 4.331677 3.075759 17 C 3.715164 4.182128 5.534207 5.873677 5.007233 18 H 3.879591 4.658464 5.955624 6.061447 5.006392 19 H 4.341605 4.648024 5.989444 6.432914 5.650448 20 H 4.322868 4.656516 5.996437 6.420110 5.622744 21 O 4.008325 3.516204 4.720230 5.624691 5.359577 22 H 3.908474 2.528624 2.468787 3.798952 4.522903 23 H 4.372568 3.190233 3.708084 4.950563 5.333861 24 H 4.382368 3.202423 3.727371 4.970656 5.348698 11 12 13 14 15 11 C 0.000000 12 H 1.092180 0.000000 13 H 1.090226 1.789344 0.000000 14 H 1.094143 1.785927 1.772096 0.000000 15 H 2.825295 2.523996 3.701065 3.411954 0.000000 16 O 3.138247 4.197807 2.667777 3.205379 5.209046 17 C 5.638225 6.675563 5.304323 5.735771 6.931220 18 H 5.356110 6.412575 4.878626 5.389071 7.066237 19 H 6.345569 7.332758 5.933280 6.578066 7.494847 20 H 6.286115 7.344701 6.068926 6.236403 7.479649 21 O 6.517104 7.392558 6.515037 6.770889 6.681571 22 H 5.979565 6.391482 6.460122 6.432380 4.498948 23 H 6.735981 7.364225 7.136808 6.991023 5.801360 24 H 6.762804 7.325171 6.986512 7.266486 5.823064 16 17 18 19 20 16 O 0.000000 17 C 2.779903 0.000000 18 H 2.254458 1.088271 0.000000 19 H 3.560328 1.092135 1.794655 0.000000 20 H 3.502203 1.093134 1.791645 1.771974 0.000000 21 O 4.618619 2.682276 3.747118 2.613676 2.694525 22 H 6.028903 5.738420 6.527415 5.926676 5.975737 23 H 6.036984 5.053060 5.992325 5.241934 4.994690 24 H 6.037543 5.038853 5.966057 4.924876 5.291643 21 22 23 24 21 O 0.000000 22 H 3.790806 0.000000 23 H 2.733474 1.790725 0.000000 24 H 2.711293 1.791079 1.773505 0.000000 Stoichiometry C8H10N4O2 Framework group C1[X(C8H10N4O2)] Deg. of freedom 66 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 1.617902 2.603443 0.006634 2 7 0 1.011680 1.272757 -0.000967 3 6 0 1.856559 0.166822 0.003504 4 7 0 1.250667 -1.104435 -0.002283 5 6 0 -0.139060 -1.384789 -0.006481 6 6 0 -0.908247 -0.174889 -0.006262 7 6 0 -0.352053 1.089887 -0.003057 8 7 0 -1.303808 2.061347 -0.007232 9 6 0 -2.446044 1.379684 -0.010758 10 7 0 -2.280615 0.033833 -0.013329 11 6 0 -3.316692 -0.991041 0.028300 12 1 0 -4.268354 -0.536763 -0.256003 13 1 0 -3.062116 -1.793857 -0.663993 14 1 0 -3.399096 -1.414345 1.033871 15 1 0 -3.429306 1.831647 -0.016868 16 8 0 -0.582303 -2.530544 -0.012185 17 6 0 2.182045 -2.237054 -0.002029 18 1 0 1.586065 -3.145911 -0.057893 19 1 0 2.856524 -2.162592 -0.857769 20 1 0 2.782530 -2.229953 0.911377 21 8 0 3.072637 0.293023 0.010881 22 1 0 0.810973 3.335157 -0.011628 23 1 0 2.226854 2.733726 0.905027 24 1 0 2.261323 2.726174 -0.868126 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0603021 0.7017755 0.4256792 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 927.2085305014 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 230 RedAO= T EigKep= 7.20D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/254260/Gau-26211.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000235 0.000040 0.000087 Ang= -0.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -680.376906220 A.U. after 10 cycles NFock= 10 Conv=0.80D-08 -V/T= 2.0092 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 0.000011274 -0.000027818 0.000097779 2 7 -0.000034185 0.000034789 -0.000065428 3 6 0.000048157 0.000080926 0.000080647 4 7 0.000102973 0.000018923 0.000006655 5 6 -0.000175398 -0.000253243 -0.000179048 6 6 0.000123845 0.000605337 0.000058298 7 6 -0.000145631 -0.000089338 -0.000135905 8 7 -0.000020218 -0.000050425 0.000215257 9 6 0.000006010 -0.000155111 -0.000332708 10 7 0.000139450 -0.000194760 0.000177813 11 6 -0.000030350 0.000136396 -0.000023940 12 1 0.000004323 0.000040229 -0.000026274 13 1 -0.000056745 -0.000068552 0.000003348 14 1 0.000070238 -0.000044444 0.000003135 15 1 0.000003255 0.000037033 0.000072333 16 8 0.000011453 -0.000047630 0.000155525 17 6 -0.000070341 0.000089764 -0.000079191 18 1 -0.000003218 -0.000007834 -0.000014928 19 1 0.000030678 -0.000060240 0.000081712 20 1 -0.000012405 -0.000043924 -0.000049419 21 8 0.000009836 0.000007253 -0.000011295 22 1 0.000001002 0.000006913 -0.000005891 23 1 -0.000010194 -0.000005873 -0.000012592 24 1 -0.000003809 -0.000008369 -0.000015881 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605337 RMS 0.000116855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000171461 RMS 0.000046121 Search for a local minimum. Step number 14 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 DE= -1.20D-05 DEPred=-3.04D-06 R= 3.96D+00 TightC=F SS= 1.41D+00 RLast= 1.29D-01 DXNew= 2.7256D+00 3.8786D-01 Trust test= 3.96D+00 RLast= 1.29D-01 DXMaxT set to 1.62D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00029 0.00660 0.00702 0.01033 0.01417 Eigenvalues --- 0.01442 0.01548 0.01833 0.02006 0.02515 Eigenvalues --- 0.02733 0.02936 0.03576 0.04796 0.05485 Eigenvalues --- 0.07611 0.07663 0.07683 0.07805 0.07819 Eigenvalues --- 0.07861 0.15724 0.15847 0.15992 0.15999 Eigenvalues --- 0.16004 0.16024 0.16057 0.16139 0.16350 Eigenvalues --- 0.16749 0.23162 0.23976 0.24863 0.24992 Eigenvalues --- 0.25005 0.25022 0.25134 0.25258 0.26069 Eigenvalues --- 0.28771 0.31965 0.32058 0.32070 0.32118 Eigenvalues --- 0.32150 0.32182 0.32269 0.32339 0.32757 Eigenvalues --- 0.33332 0.37756 0.38499 0.39757 0.40509 Eigenvalues --- 0.41933 0.45162 0.46210 0.46486 0.47110 Eigenvalues --- 0.52809 0.55973 0.65742 0.72744 0.99978 Eigenvalues --- 1.02060 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.26453428D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.02107 -2.40538 0.06295 0.42654 -0.10518 Iteration 1 RMS(Cart)= 0.02372734 RMS(Int)= 0.00066277 Iteration 2 RMS(Cart)= 0.00068374 RMS(Int)= 0.00000428 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000426 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76332 -0.00006 -0.00050 0.00018 -0.00032 2.76300 R2 2.05874 0.00000 0.00003 0.00005 0.00008 2.05882 R3 2.06569 0.00000 0.00036 0.00014 0.00050 2.06619 R4 2.06513 0.00001 -0.00043 0.00001 -0.00043 2.06471 R5 2.63000 0.00007 0.00113 -0.00013 0.00100 2.63100 R6 2.60015 0.00001 -0.00042 0.00001 -0.00041 2.59975 R7 2.66125 -0.00004 -0.00075 -0.00016 -0.00091 2.66034 R8 2.31044 0.00001 0.00014 -0.00014 0.00001 2.31044 R9 2.67912 0.00003 0.00129 -0.00012 0.00117 2.68029 R10 2.77107 -0.00008 -0.00042 0.00015 -0.00027 2.77080 R11 2.70931 -0.00010 -0.00110 0.00004 -0.00106 2.70825 R12 2.32156 0.00015 -0.00019 -0.00012 -0.00031 2.32125 R13 2.61098 0.00006 -0.00036 0.00004 -0.00032 2.61067 R14 2.62326 -0.00008 0.00016 -0.00023 -0.00007 2.62319 R15 2.57002 -0.00007 0.00099 -0.00021 0.00078 2.57080 R16 2.51368 -0.00017 -0.00106 0.00012 -0.00095 2.51273 R17 2.56244 0.00012 0.00064 -0.00014 0.00050 2.56294 R18 2.04502 0.00000 0.00001 0.00005 0.00006 2.04508 R19 2.75509 -0.00003 -0.00095 -0.00010 -0.00105 2.75404 R20 2.06392 -0.00001 -0.00002 0.00001 -0.00002 2.06390 R21 2.06023 0.00002 0.00088 -0.00001 0.00087 2.06110 R22 2.06763 -0.00003 -0.00062 -0.00005 -0.00068 2.06695 R23 2.05654 -0.00001 0.00008 0.00001 0.00009 2.05662 R24 2.06384 0.00004 -0.00058 0.00017 -0.00041 2.06343 R25 2.06572 -0.00003 0.00040 0.00010 0.00049 2.06622 A1 1.87973 0.00000 0.00037 -0.00011 0.00026 1.87999 A2 1.92163 0.00002 0.00131 0.00028 0.00159 1.92322 A3 1.91997 0.00002 -0.00111 -0.00021 -0.00132 1.91865 A4 1.92447 -0.00002 -0.00108 -0.00019 -0.00127 1.92320 A5 1.92543 -0.00001 0.00049 0.00026 0.00075 1.92618 A6 1.89283 -0.00001 0.00003 -0.00003 0.00000 1.89282 A7 2.06172 0.00000 0.00021 -0.00007 0.00014 2.06186 A8 2.13157 0.00000 -0.00016 0.00007 -0.00008 2.13149 A9 2.08987 0.00001 -0.00014 -0.00001 -0.00017 2.08970 A10 2.04444 0.00000 -0.00017 0.00017 -0.00001 2.04443 A11 2.11977 -0.00001 -0.00075 0.00027 -0.00048 2.11929 A12 2.11898 0.00000 0.00092 -0.00043 0.00049 2.11947 A13 2.21462 -0.00001 -0.00017 -0.00010 -0.00028 2.21435 A14 2.00862 0.00001 0.00155 -0.00060 0.00095 2.00958 A15 2.05994 0.00001 -0.00140 0.00070 -0.00070 2.05923 A16 1.93802 0.00001 -0.00004 0.00003 0.00000 1.93803 A17 2.13899 -0.00002 -0.00022 0.00008 -0.00015 2.13884 A18 2.20617 0.00001 0.00026 -0.00011 0.00015 2.20632 A19 2.16100 0.00005 0.00029 0.00004 0.00033 2.16133 A20 2.28801 -0.00002 -0.00078 0.00005 -0.00075 2.28726 A21 1.83417 -0.00003 0.00045 -0.00010 0.00034 1.83452 A22 2.11840 -0.00005 0.00015 -0.00013 0.00003 2.11843 A23 2.21265 0.00005 0.00028 0.00002 0.00029 2.21294 A24 1.95213 0.00001 -0.00043 0.00011 -0.00032 1.95180 A25 1.80791 0.00003 0.00013 -0.00008 0.00005 1.80796 A26 1.98654 0.00001 0.00034 -0.00006 0.00028 1.98682 A27 2.17269 0.00007 0.00059 -0.00006 0.00054 2.17323 A28 2.12393 -0.00008 -0.00092 0.00011 -0.00080 2.12313 A29 1.84402 -0.00002 -0.00049 0.00013 -0.00036 1.84366 A30 2.21020 0.00008 0.00018 -0.00010 0.00009 2.21030 A31 2.22807 -0.00006 0.00039 0.00002 0.00041 2.22848 A32 1.89589 -0.00003 -0.00101 -0.00075 -0.00176 1.89413 A33 1.91089 0.00002 0.00320 0.00070 0.00390 1.91478 A34 1.93021 -0.00002 -0.00064 -0.00010 -0.00075 1.92947 A35 1.92245 -0.00001 -0.00215 0.00014 -0.00201 1.92045 A36 1.91190 0.00003 0.00062 0.00022 0.00084 1.91274 A37 1.89261 0.00001 -0.00003 -0.00020 -0.00023 1.89239 A38 1.87256 -0.00002 0.00119 -0.00086 0.00034 1.87290 A39 1.91714 0.00009 -0.00153 0.00056 -0.00097 1.91617 A40 1.92200 -0.00003 0.00131 0.00021 0.00151 1.92352 A41 1.93363 -0.00006 0.00081 0.00009 0.00091 1.93454 A42 1.92746 0.00003 -0.00250 0.00028 -0.00222 1.92524 A43 1.89128 -0.00001 0.00071 -0.00028 0.00043 1.89171 D1 3.12876 0.00000 -0.02005 -0.00427 -0.02432 3.10444 D2 -0.02073 0.00001 -0.02906 -0.00471 -0.03377 -0.05450 D3 -1.05548 -0.00001 -0.02038 -0.00440 -0.02478 -1.08026 D4 2.07822 0.00000 -0.02939 -0.00484 -0.03423 2.04400 D5 1.02961 0.00000 -0.02022 -0.00440 -0.02462 1.00498 D6 -2.11988 0.00001 -0.02923 -0.00484 -0.03407 -2.15395 D7 3.14024 0.00005 -0.00102 -0.00016 -0.00117 3.13907 D8 -0.00250 0.00002 -0.00301 0.00045 -0.00257 -0.00507 D9 0.00635 0.00004 0.00777 0.00027 0.00804 0.01439 D10 -3.13640 0.00001 0.00577 0.00087 0.00665 -3.12975 D11 -3.13820 0.00000 0.00841 0.00059 0.00900 -3.12919 D12 0.00788 0.00000 0.00862 0.00138 0.01000 0.01789 D13 -0.00462 0.00001 -0.00074 0.00015 -0.00059 -0.00521 D14 3.14146 0.00001 -0.00053 0.00094 0.00041 -3.14132 D15 -0.00510 -0.00003 -0.01030 -0.00031 -0.01061 -0.01571 D16 3.13799 -0.00003 -0.00371 0.00022 -0.00348 3.13451 D17 3.13765 0.00001 -0.00830 -0.00091 -0.00922 3.12843 D18 -0.00245 0.00000 -0.00171 -0.00038 -0.00209 -0.00453 D19 0.00161 -0.00003 0.00476 -0.00006 0.00470 0.00631 D20 3.14089 -0.00003 0.00603 -0.00049 0.00554 -3.13676 D21 -3.14152 -0.00003 -0.00200 -0.00061 -0.00261 3.13906 D22 -0.00224 -0.00002 -0.00073 -0.00104 -0.00177 -0.00401 D23 -3.09237 -0.00003 0.02199 0.00114 0.02313 -3.06924 D24 -0.98926 -0.00006 0.02281 0.00107 0.02388 -0.96538 D25 1.09238 -0.00003 0.02354 0.00120 0.02474 1.11713 D26 0.05058 -0.00003 0.02796 0.00163 0.02959 0.08017 D27 2.15369 -0.00006 0.02878 0.00155 0.03033 2.18402 D28 -2.04786 -0.00004 0.02951 0.00169 0.03120 -2.01665 D29 0.00054 0.00009 0.00313 0.00050 0.00363 0.00418 D30 3.13794 -0.00002 -0.00662 -0.00067 -0.00729 3.13065 D31 -3.13863 0.00008 0.00180 0.00095 0.00276 -3.13587 D32 -0.00123 -0.00003 -0.00795 -0.00022 -0.00817 -0.00940 D33 0.00100 -0.00008 -0.00516 -0.00057 -0.00573 -0.00473 D34 3.13873 -0.00008 -0.00533 -0.00126 -0.00659 3.13213 D35 -3.13731 0.00001 0.00245 0.00034 0.00280 -3.13451 D36 0.00041 0.00000 0.00228 -0.00034 0.00194 0.00235 D37 -3.14035 0.00008 0.00638 0.00113 0.00751 -3.13284 D38 0.04402 0.00010 0.00366 0.00017 0.00382 0.04784 D39 -0.00237 -0.00001 -0.00201 0.00012 -0.00189 -0.00426 D40 -3.10118 0.00001 -0.00473 -0.00084 -0.00558 -3.10676 D41 3.13921 0.00000 -0.00174 -0.00031 -0.00206 3.13715 D42 0.00174 0.00000 -0.00156 0.00042 -0.00114 0.00060 D43 -0.00342 -0.00001 0.00019 -0.00035 -0.00015 -0.00357 D44 -3.13908 -0.00002 -0.00238 0.00004 -0.00234 -3.14142 D45 0.00376 0.00001 0.00118 0.00015 0.00133 0.00509 D46 3.10199 0.00000 0.00395 0.00111 0.00506 3.10705 D47 3.13960 0.00003 0.00368 -0.00023 0.00346 -3.14012 D48 -0.04535 0.00001 0.00645 0.00074 0.00718 -0.03816 D49 -2.88077 -0.00007 -0.05316 -0.01514 -0.06829 -2.94906 D50 -0.78077 -0.00009 -0.05448 -0.01500 -0.06948 -0.85025 D51 1.30368 -0.00007 -0.05289 -0.01487 -0.06776 1.23591 D52 0.31286 -0.00005 -0.05646 -0.01630 -0.07276 0.24010 D53 2.41286 -0.00007 -0.05778 -0.01616 -0.07394 2.33891 D54 -1.78588 -0.00005 -0.05619 -0.01603 -0.07223 -1.85811 Item Value Threshold Converged? Maximum Force 0.000171 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.129215 0.001800 NO RMS Displacement 0.023731 0.001200 NO Predicted change in Energy=-7.401704D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029824 -0.058525 0.003781 2 7 0 0.004849 -0.006967 1.464778 3 6 0 1.216484 -0.090504 2.145488 4 7 0 1.168275 -0.035593 3.551381 5 6 0 0.011361 0.114515 4.358058 6 6 0 -1.170311 0.201543 3.551842 7 6 0 -1.166145 0.140173 2.171707 8 7 0 -2.421914 0.235749 1.657289 9 6 0 -3.192324 0.356696 2.734268 10 7 0 -2.505929 0.339756 3.903876 11 6 0 -3.039090 0.489225 5.251962 12 1 0 -4.124631 0.376529 5.210283 13 1 0 -2.609174 -0.272062 5.904045 14 1 0 -2.787835 1.473584 5.657266 15 1 0 -4.269575 0.457170 2.709503 16 8 0 0.062035 0.157716 5.584607 17 6 0 2.467401 -0.136682 4.223631 18 1 0 2.277002 -0.155545 5.294998 19 1 0 2.979238 -1.046686 3.903945 20 1 0 3.094429 0.720810 3.964676 21 8 0 2.276522 -0.209212 1.547943 22 1 0 -1.000857 -0.018476 -0.347022 23 1 0 0.597020 0.787340 -0.394064 24 1 0 0.508747 -0.982766 -0.328148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.462119 0.000000 3 C 2.448692 1.392266 0.000000 4 N 3.725864 2.389204 1.407791 0.000000 5 C 4.357753 2.895837 2.527809 1.418347 0.000000 6 C 3.754557 2.404229 2.785662 2.350577 1.433145 7 C 2.483893 1.375727 2.393913 2.717335 2.483407 8 N 2.971818 2.446457 3.685474 4.068251 3.637263 9 C 4.243844 3.459158 4.470374 4.453806 3.599853 10 N 4.668984 3.517587 4.139252 3.710109 2.567832 11 C 6.104233 4.884110 5.300582 4.568295 3.200737 12 H 6.675061 5.588245 6.175645 5.562072 4.231001 13 H 6.467073 5.158536 5.366132 4.456463 3.067038 14 H 6.499881 5.250531 5.550993 4.728971 3.372018 15 H 5.106046 4.476099 5.542102 5.524652 4.600169 16 O 5.585106 4.123516 3.636193 2.322744 1.228355 17 C 4.873912 3.700305 2.426026 1.466242 2.472509 18 H 5.749451 4.455933 3.323904 2.069749 2.466560 19 H 4.988665 3.984664 2.667163 2.103854 3.219146 20 H 5.068318 4.040378 2.737581 2.110220 3.166646 21 O 2.730347 2.282174 1.222634 2.296110 3.623879 22 H 1.089482 2.072244 3.336824 4.461275 4.814567 23 H 1.093380 2.106391 2.757476 4.070638 4.835117 24 H 1.092595 2.102541 2.723215 4.047575 4.838590 6 7 8 9 10 6 C 0.000000 7 C 1.381506 0.000000 8 N 2.270906 1.360411 0.000000 9 C 2.186559 2.113945 1.329679 0.000000 10 N 1.388131 2.198924 2.250562 1.356248 0.000000 11 C 2.542735 3.621841 3.656068 2.525832 1.457374 12 H 3.392500 4.247523 3.942440 2.645797 2.080445 13 H 2.797765 4.022763 4.281107 3.283731 2.094197 14 H 2.944025 4.069028 4.203089 3.155150 2.106992 15 H 3.221850 3.165595 2.137764 1.082209 2.133251 16 O 2.377547 3.627206 4.647572 4.330691 3.074482 17 C 3.714652 4.182068 5.534457 5.873169 5.006320 18 H 3.879441 4.658074 5.955321 6.060797 5.005694 19 H 4.347506 4.646879 5.988702 6.436289 5.657675 20 H 4.316025 4.658794 5.999113 6.416366 5.613636 21 O 4.008116 3.516121 4.720725 5.624580 5.359443 22 H 3.908743 2.529127 2.470080 3.799689 4.523683 23 H 4.363118 3.179741 3.691377 4.932651 5.319860 24 H 4.390461 3.211779 3.743729 4.987031 5.361656 11 12 13 14 15 11 C 0.000000 12 H 1.092171 0.000000 13 H 1.090687 1.788459 0.000000 14 H 1.093784 1.786155 1.772033 0.000000 15 H 2.824751 2.506275 3.673392 3.452240 0.000000 16 O 3.136483 4.209058 2.724355 3.139833 5.207566 17 C 5.636547 6.685189 5.349181 5.680297 6.930518 18 H 5.355222 6.424265 4.925366 5.332717 7.065258 19 H 6.355820 7.361862 5.985883 6.533378 7.498904 20 H 6.271426 7.333818 6.105574 6.167054 7.474859 21 O 6.516387 7.398013 6.545961 6.735433 6.681667 22 H 5.980032 6.387303 6.459631 6.439799 4.500345 23 H 6.722185 7.339718 7.146202 6.967551 5.781426 24 H 6.774329 7.347795 7.004768 7.261287 5.842354 16 17 18 19 20 16 O 0.000000 17 C 2.779336 0.000000 18 H 2.255678 1.088318 0.000000 19 H 3.575651 1.091918 1.795076 0.000000 20 H 3.483771 1.093396 1.790515 1.772287 0.000000 21 O 4.618792 2.683468 3.747439 2.597291 2.715605 22 H 6.028682 5.738785 6.526526 5.913468 5.992383 23 H 6.035490 5.067075 6.006396 5.245141 5.023952 24 H 6.038288 5.027015 5.952377 4.900819 5.293039 21 22 23 24 21 O 0.000000 22 H 3.790579 0.000000 23 H 2.754131 1.790185 0.000000 24 H 2.691307 1.791400 1.773531 0.000000 Stoichiometry C8H10N4O2 Framework group C1[X(C8H10N4O2)] Deg. of freedom 66 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 1.617944 2.603329 0.008435 2 7 0 1.011832 1.272820 -0.004449 3 6 0 1.856818 0.166321 0.003519 4 7 0 1.250944 -1.104388 -0.006002 5 6 0 -0.139508 -1.384301 -0.005165 6 6 0 -0.907904 -0.174565 -0.001404 7 6 0 -0.351697 1.090025 -0.003744 8 7 0 -1.303999 2.061509 -0.011126 9 6 0 -2.445661 1.379855 -0.012491 10 7 0 -2.280285 0.033728 -0.010864 11 6 0 -3.315816 -0.991011 0.028133 12 1 0 -4.277416 -0.521092 -0.189445 13 1 0 -3.099726 -1.760732 -0.713779 14 1 0 -3.352713 -1.462237 1.014515 15 1 0 -3.429297 1.831082 -0.018029 16 8 0 -0.582999 -2.529795 -0.008984 17 6 0 2.180969 -2.237931 -0.006479 18 1 0 1.585621 -3.145201 -0.089279 19 1 0 2.872081 -2.148717 -0.847127 20 1 0 2.763174 -2.249223 0.918953 21 8 0 3.072822 0.292902 0.015497 22 1 0 0.812222 3.335141 -0.038811 23 1 0 2.201750 2.743260 0.922257 24 1 0 2.285404 2.716860 -0.849103 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0602924 0.7019067 0.4257275 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 927.2316765888 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 230 RedAO= T EigKep= 7.19D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/254260/Gau-26211.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000330 -0.000003 0.000071 Ang= -0.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -680.376921940 A.U. after 11 cycles NFock= 11 Conv=0.85D-08 -V/T= 2.0092 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 0.000006285 -0.000059368 -0.000029244 2 7 0.000164222 0.000115155 0.000064195 3 6 -0.000056456 0.000052772 -0.000229867 4 7 -0.000162354 0.000136850 0.000312145 5 6 0.000270342 -0.000109456 -0.000169101 6 6 -0.000108522 0.000070450 0.000086200 7 6 -0.000447412 -0.000060167 -0.000262593 8 7 0.000402754 -0.000007012 -0.000019191 9 6 -0.000180673 -0.000103491 0.000137160 10 7 0.000207302 0.000105298 -0.000099381 11 6 -0.000119133 0.000015791 0.000112724 12 1 0.000009642 0.000062605 -0.000025337 13 1 -0.000021920 -0.000028974 -0.000019976 14 1 0.000048471 -0.000051534 -0.000013580 15 1 0.000013206 -0.000014282 0.000035440 16 8 -0.000048780 -0.000066460 0.000189835 17 6 0.000039713 0.000108929 -0.000011301 18 1 -0.000044988 -0.000007943 -0.000035590 19 1 0.000023224 -0.000051656 0.000064797 20 1 -0.000023172 -0.000083242 -0.000121552 21 8 0.000019484 -0.000016823 0.000004055 22 1 0.000010912 0.000021318 0.000025230 23 1 0.000002208 -0.000022075 0.000007520 24 1 -0.000004356 -0.000006684 -0.000002586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000447412 RMS 0.000122570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000292465 RMS 0.000058881 Search for a local minimum. Step number 15 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 DE= -1.57D-05 DEPred=-7.40D-06 R= 2.12D+00 TightC=F SS= 1.41D+00 RLast= 2.02D-01 DXNew= 2.7256D+00 6.0670D-01 Trust test= 2.12D+00 RLast= 2.02D-01 DXMaxT set to 1.62D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00032 0.00401 0.00703 0.01032 0.01437 Eigenvalues --- 0.01490 0.01604 0.01857 0.01917 0.02470 Eigenvalues --- 0.02741 0.02911 0.03565 0.04769 0.05519 Eigenvalues --- 0.07613 0.07659 0.07675 0.07801 0.07814 Eigenvalues --- 0.07875 0.15711 0.15839 0.15990 0.15996 Eigenvalues --- 0.16006 0.16033 0.16062 0.16126 0.16262 Eigenvalues --- 0.16714 0.23082 0.23942 0.24830 0.24989 Eigenvalues --- 0.25000 0.25027 0.25163 0.25231 0.26444 Eigenvalues --- 0.28913 0.31964 0.32053 0.32062 0.32128 Eigenvalues --- 0.32154 0.32185 0.32256 0.32339 0.32799 Eigenvalues --- 0.33333 0.37746 0.38382 0.39817 0.40626 Eigenvalues --- 0.41944 0.45306 0.46257 0.46964 0.47550 Eigenvalues --- 0.52614 0.56325 0.65581 0.74676 0.99985 Eigenvalues --- 1.01699 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.02332369D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.72480 -1.28582 0.17576 0.56310 -0.17783 Iteration 1 RMS(Cart)= 0.00684771 RMS(Int)= 0.00005315 Iteration 2 RMS(Cart)= 0.00005449 RMS(Int)= 0.00000756 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000756 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76300 0.00000 -0.00019 0.00007 -0.00012 2.76288 R2 2.05882 -0.00002 0.00002 -0.00002 0.00000 2.05882 R3 2.06619 -0.00002 0.00001 -0.00003 -0.00002 2.06617 R4 2.06471 0.00000 0.00007 -0.00008 -0.00002 2.06469 R5 2.63100 -0.00010 0.00030 -0.00018 0.00011 2.63112 R6 2.59975 0.00008 0.00002 0.00003 0.00005 2.59979 R7 2.66034 0.00016 -0.00019 0.00023 0.00004 2.66038 R8 2.31044 0.00002 0.00000 0.00001 0.00001 2.31045 R9 2.68029 -0.00015 0.00021 -0.00022 -0.00001 2.68027 R10 2.77080 -0.00005 -0.00027 0.00002 -0.00025 2.77055 R11 2.70825 0.00013 -0.00031 0.00012 -0.00018 2.70807 R12 2.32125 0.00019 0.00021 -0.00008 0.00013 2.32139 R13 2.61067 0.00016 0.00020 0.00002 0.00022 2.61089 R14 2.62319 -0.00008 -0.00026 0.00010 -0.00016 2.62303 R15 2.57080 -0.00029 -0.00010 -0.00018 -0.00028 2.57052 R16 2.51273 0.00018 -0.00038 0.00024 -0.00015 2.51258 R17 2.56294 -0.00002 0.00030 -0.00015 0.00015 2.56309 R18 2.04508 -0.00002 0.00003 -0.00005 -0.00003 2.04505 R19 2.75404 0.00008 -0.00011 0.00007 -0.00004 2.75400 R20 2.06390 -0.00001 -0.00004 0.00003 0.00000 2.06390 R21 2.06110 0.00000 0.00024 0.00009 0.00033 2.06143 R22 2.06695 -0.00004 -0.00018 -0.00017 -0.00035 2.06660 R23 2.05662 -0.00003 -0.00007 0.00009 0.00002 2.05664 R24 2.06343 0.00003 0.00028 -0.00007 0.00021 2.06364 R25 2.06622 -0.00005 -0.00016 -0.00013 -0.00029 2.06593 A1 1.87999 -0.00003 0.00002 0.00004 0.00006 1.88004 A2 1.92322 0.00000 0.00016 -0.00009 0.00006 1.92328 A3 1.91865 0.00001 0.00012 -0.00011 0.00000 1.91865 A4 1.92320 0.00001 -0.00019 0.00007 -0.00012 1.92308 A5 1.92618 0.00002 -0.00008 0.00005 -0.00002 1.92616 A6 1.89282 0.00000 -0.00001 0.00004 0.00003 1.89285 A7 2.06186 -0.00003 -0.00003 0.00007 0.00007 2.06194 A8 2.13149 0.00000 -0.00012 -0.00001 -0.00009 2.13140 A9 2.08970 0.00003 0.00008 -0.00006 0.00003 2.08974 A10 2.04443 0.00002 -0.00001 -0.00002 -0.00003 2.04440 A11 2.11929 0.00001 -0.00003 -0.00010 -0.00013 2.11916 A12 2.11947 -0.00003 0.00003 0.00012 0.00015 2.11962 A13 2.21435 0.00004 -0.00013 0.00009 -0.00002 2.21433 A14 2.00958 -0.00011 0.00004 0.00006 0.00010 2.00968 A15 2.05923 0.00007 0.00005 -0.00014 -0.00008 2.05915 A16 1.93803 -0.00003 0.00006 -0.00003 0.00004 1.93807 A17 2.13884 0.00007 -0.00003 0.00003 -0.00001 2.13883 A18 2.20632 -0.00004 -0.00003 0.00000 -0.00003 2.20629 A19 2.16133 0.00003 0.00017 -0.00009 0.00005 2.16138 A20 2.28726 0.00000 -0.00024 0.00010 -0.00017 2.28708 A21 1.83452 -0.00003 0.00002 -0.00002 -0.00002 1.83450 A22 2.11843 -0.00008 -0.00025 0.00012 -0.00014 2.11829 A23 2.21294 0.00003 0.00032 -0.00014 0.00017 2.21311 A24 1.95180 0.00005 -0.00007 0.00002 -0.00003 1.95177 A25 1.80796 0.00000 0.00009 0.00003 0.00011 1.80808 A26 1.98682 -0.00003 0.00002 -0.00006 -0.00004 1.98678 A27 2.17323 0.00005 0.00078 -0.00030 0.00049 2.17372 A28 2.12313 -0.00002 -0.00080 0.00036 -0.00044 2.12269 A29 1.84366 0.00001 -0.00006 0.00002 -0.00002 1.84364 A30 2.21030 0.00007 0.00032 0.00006 0.00039 2.21069 A31 2.22848 -0.00008 -0.00037 0.00002 -0.00035 2.22813 A32 1.89413 -0.00002 -0.00039 0.00021 -0.00017 1.89396 A33 1.91478 -0.00001 0.00033 0.00040 0.00073 1.91551 A34 1.92947 -0.00003 -0.00031 -0.00034 -0.00065 1.92882 A35 1.92045 0.00003 -0.00029 -0.00006 -0.00035 1.92010 A36 1.91274 0.00002 0.00047 -0.00024 0.00023 1.91297 A37 1.89239 0.00001 0.00019 0.00002 0.00021 1.89259 A38 1.87290 -0.00006 -0.00010 0.00012 0.00002 1.87292 A39 1.91617 0.00008 0.00086 -0.00015 0.00070 1.91688 A40 1.92352 -0.00008 -0.00042 -0.00029 -0.00072 1.92280 A41 1.93454 -0.00002 -0.00104 0.00004 -0.00100 1.93354 A42 1.92524 0.00010 0.00057 0.00039 0.00097 1.92621 A43 1.89171 -0.00001 0.00014 -0.00012 0.00002 1.89173 D1 3.10444 0.00001 0.00013 -0.00144 -0.00132 3.10312 D2 -0.05450 0.00003 0.00117 -0.00119 -0.00002 -0.05452 D3 -1.08026 0.00000 -0.00001 -0.00139 -0.00140 -1.08165 D4 2.04400 0.00002 0.00103 -0.00113 -0.00010 2.04390 D5 1.00498 0.00000 0.00015 -0.00147 -0.00132 1.00366 D6 -2.15395 0.00003 0.00119 -0.00121 -0.00002 -2.15397 D7 3.13907 0.00003 0.00330 -0.00079 0.00251 3.14158 D8 -0.00507 0.00002 0.00241 -0.00051 0.00190 -0.00317 D9 0.01439 0.00001 0.00228 -0.00104 0.00124 0.01563 D10 -3.12975 -0.00001 0.00139 -0.00076 0.00064 -3.12911 D11 -3.12919 -0.00003 0.00012 0.00048 0.00060 -3.12859 D12 0.01789 -0.00003 0.00071 0.00041 0.00113 0.01902 D13 -0.00521 0.00000 0.00118 0.00075 0.00192 -0.00329 D14 -3.14132 0.00000 0.00177 0.00067 0.00245 -3.13887 D15 -0.01571 0.00001 -0.00118 0.00132 0.00014 -0.01557 D16 3.13451 0.00000 -0.00176 0.00052 -0.00125 3.13326 D17 3.12843 0.00003 -0.00029 0.00103 0.00074 3.12918 D18 -0.00453 0.00001 -0.00087 0.00023 -0.00064 -0.00518 D19 0.00631 -0.00003 -0.00307 -0.00110 -0.00417 0.00214 D20 -3.13676 -0.00004 -0.00341 -0.00009 -0.00350 -3.14026 D21 3.13906 -0.00001 -0.00246 -0.00028 -0.00275 3.13632 D22 -0.00401 -0.00003 -0.00280 0.00072 -0.00208 -0.00609 D23 -3.06924 -0.00003 -0.00876 -0.00299 -0.01175 -3.08099 D24 -0.96538 -0.00005 -0.00958 -0.00295 -0.01253 -0.97792 D25 1.11713 -0.00007 -0.00915 -0.00337 -0.01252 1.10461 D26 0.08017 -0.00005 -0.00929 -0.00371 -0.01300 0.06716 D27 2.18402 -0.00007 -0.01011 -0.00368 -0.01379 2.17023 D28 -2.01665 -0.00008 -0.00968 -0.00410 -0.01378 -2.03043 D29 0.00418 0.00003 0.00668 0.00070 0.00739 0.01156 D30 3.13065 0.00002 -0.00335 -0.00037 -0.00371 3.12693 D31 -3.13587 0.00004 0.00704 -0.00035 0.00669 -3.12918 D32 -0.00940 0.00004 -0.00300 -0.00142 -0.00442 -0.01381 D33 -0.00473 -0.00002 -0.00618 -0.00060 -0.00678 -0.01151 D34 3.13213 -0.00002 -0.00669 -0.00054 -0.00723 3.12490 D35 -3.13451 -0.00001 0.00166 0.00024 0.00190 -3.13261 D36 0.00235 -0.00001 0.00115 0.00030 0.00144 0.00380 D37 -3.13284 0.00003 0.00735 0.00104 0.00839 -3.12445 D38 0.04784 0.00001 0.00953 -0.00167 0.00785 0.05570 D39 -0.00426 0.00002 -0.00128 0.00012 -0.00116 -0.00542 D40 -3.10676 0.00001 0.00090 -0.00259 -0.00170 -3.10846 D41 3.13715 0.00000 -0.00106 -0.00052 -0.00158 3.13557 D42 0.00060 0.00000 -0.00051 -0.00059 -0.00110 -0.00049 D43 -0.00357 0.00002 -0.00037 0.00068 0.00031 -0.00326 D44 -3.14142 0.00001 -0.00097 -0.00032 -0.00129 3.14047 D45 0.00509 -0.00003 0.00108 -0.00052 0.00056 0.00565 D46 3.10705 -0.00001 -0.00111 0.00223 0.00112 3.10817 D47 -3.14012 -0.00002 0.00166 0.00045 0.00211 -3.13801 D48 -0.03816 0.00000 -0.00052 0.00320 0.00267 -0.03549 D49 -2.94906 -0.00005 -0.01315 -0.00797 -0.02113 -2.97019 D50 -0.85025 -0.00003 -0.01355 -0.00767 -0.02122 -0.87148 D51 1.23591 -0.00004 -0.01330 -0.00761 -0.02091 1.21500 D52 0.24010 -0.00007 -0.01052 -0.01127 -0.02179 0.21831 D53 2.33891 -0.00005 -0.01092 -0.01097 -0.02189 2.31702 D54 -1.85811 -0.00006 -0.01066 -0.01091 -0.02157 -1.87968 Item Value Threshold Converged? Maximum Force 0.000292 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.032737 0.001800 NO RMS Displacement 0.006848 0.001200 NO Predicted change in Energy=-8.592807D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029747 -0.058720 0.003753 2 7 0 0.005110 -0.005036 1.464615 3 6 0 1.216902 -0.087602 2.145287 4 7 0 1.168600 -0.033757 3.551241 5 6 0 0.011468 0.114218 4.357986 6 6 0 -1.169689 0.205768 3.551689 7 6 0 -1.165961 0.141655 2.171559 8 7 0 -2.422012 0.233640 1.657570 9 6 0 -3.192398 0.353747 2.734562 10 7 0 -2.505544 0.340022 3.904035 11 6 0 -3.039296 0.488376 5.251988 12 1 0 -4.126434 0.393852 5.206902 13 1 0 -2.623905 -0.284535 5.900091 14 1 0 -2.772718 1.465553 5.664325 15 1 0 -4.269788 0.452717 2.710447 16 8 0 0.061696 0.153014 5.584771 17 6 0 2.467493 -0.135384 4.223575 18 1 0 2.277733 -0.142871 5.295206 19 1 0 2.974479 -1.051512 3.913411 20 1 0 3.098608 0.715912 3.954930 21 8 0 2.276951 -0.205225 1.547534 22 1 0 -1.001063 -0.020530 -0.346879 23 1 0 0.595647 0.787305 -0.395562 24 1 0 0.509777 -0.982818 -0.326943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.462056 0.000000 3 C 2.448742 1.392326 0.000000 4 N 3.725893 2.389255 1.407813 0.000000 5 C 4.357704 2.895835 2.527813 1.418340 0.000000 6 C 3.754524 2.404260 2.785651 2.350525 1.433049 7 C 2.483797 1.375752 2.394010 2.717437 2.483456 8 N 2.971819 2.446450 3.685480 4.068168 3.637078 9 C 4.243779 3.459125 4.470343 4.453698 3.599672 10 N 4.668928 3.517558 4.139162 3.709920 2.567568 11 C 6.104286 4.884266 5.300808 4.568539 3.200999 12 H 6.674685 5.588692 6.177097 5.564302 4.233331 13 H 6.469904 5.163650 5.374861 4.468007 3.079331 14 H 6.497637 5.245618 5.541929 4.716676 3.359213 15 H 5.106247 4.476202 5.542123 5.524460 4.599796 16 O 5.585124 4.123574 3.636268 2.322792 1.228425 17 C 4.873949 3.700294 2.426013 1.466112 2.472332 18 H 5.749782 4.456147 3.324215 2.069662 2.465854 19 H 4.994247 3.988592 2.672913 2.104327 3.214967 20 H 5.062584 4.036231 2.731530 2.109478 3.170950 21 O 2.730321 2.282152 1.222640 2.296232 3.623962 22 H 1.089482 2.072230 3.336879 4.461272 4.814472 23 H 1.093368 2.106371 2.758140 4.071814 4.836376 24 H 1.092587 2.102481 2.722749 4.046612 4.837392 6 7 8 9 10 6 C 0.000000 7 C 1.381623 0.000000 8 N 2.270854 1.360262 0.000000 9 C 2.186537 2.113860 1.329599 0.000000 10 N 1.388049 2.198933 2.250534 1.356328 0.000000 11 C 2.542895 3.621967 3.655923 2.525668 1.457353 12 H 3.393736 4.247507 3.940620 2.643198 2.080300 13 H 2.805376 4.026064 4.278814 3.278896 2.094832 14 H 2.935981 4.066176 4.206505 3.161606 2.106376 15 H 3.221690 3.165581 2.137948 1.082195 2.133053 16 O 2.377502 3.627297 4.647388 4.330486 3.074177 17 C 3.714419 4.182045 5.534241 5.872885 5.005917 18 H 3.878933 4.658021 5.954979 6.060187 5.004826 19 H 4.345771 4.647681 5.988536 6.433880 5.653946 20 H 4.317547 4.657975 5.998975 6.418506 5.616974 21 O 4.008102 3.516159 4.720696 5.624524 5.359351 22 H 3.908770 2.529037 2.470124 3.799646 4.523686 23 H 4.362957 3.179660 3.691634 4.933045 5.320149 24 H 4.390572 3.211705 3.743454 4.986513 5.361272 11 12 13 14 15 11 C 0.000000 12 H 1.092171 0.000000 13 H 1.090862 1.788383 0.000000 14 H 1.093600 1.786148 1.772157 0.000000 15 H 2.823971 2.501261 3.664192 3.463012 0.000000 16 O 3.136776 4.212033 2.739221 3.124578 5.207045 17 C 5.636615 6.687817 5.362395 5.665559 6.930107 18 H 5.354544 6.427226 4.940851 5.313222 7.064400 19 H 6.350475 7.361058 5.989746 6.513953 7.495949 20 H 6.277579 7.339782 6.126312 6.160881 7.477384 21 O 6.516636 7.399541 6.555107 6.725966 6.681695 22 H 5.980024 6.386247 6.459718 6.440635 4.500641 23 H 6.722871 7.337606 7.151895 6.966213 5.782015 24 H 6.773831 7.349361 7.005962 7.257036 5.842152 16 17 18 19 20 16 O 0.000000 17 C 2.779188 0.000000 18 H 2.254377 1.088328 0.000000 19 H 3.567721 1.092029 1.794559 0.000000 20 H 3.492287 1.093244 1.791001 1.772264 0.000000 21 O 4.618979 2.683724 3.748191 2.607704 2.705395 22 H 6.028602 5.738739 6.526760 5.917595 5.987922 23 H 6.037534 5.068687 6.006621 5.254269 5.019631 24 H 6.036493 5.025734 5.953129 4.905107 5.284142 21 22 23 24 21 O 0.000000 22 H 3.790553 0.000000 23 H 2.754546 1.790097 0.000000 24 H 2.690952 1.791377 1.773532 0.000000 Stoichiometry C8H10N4O2 Framework group C1[X(C8H10N4O2)] Deg. of freedom 66 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 1.618138 2.603219 0.006388 2 7 0 1.011997 1.272769 -0.003735 3 6 0 1.856916 0.166146 0.004766 4 7 0 1.250894 -1.104513 -0.005226 5 6 0 -0.139588 -1.384242 -0.005512 6 6 0 -0.907822 -0.174543 0.003183 7 6 0 -0.351579 1.090148 -0.002493 8 7 0 -1.303818 2.061459 -0.012945 9 6 0 -2.445452 1.379914 -0.014242 10 7 0 -2.280102 0.033712 -0.009304 11 6 0 -3.316092 -0.990546 0.029404 12 1 0 -4.279840 -0.516770 -0.169501 13 1 0 -3.111050 -1.750969 -0.725376 14 1 0 -3.340381 -1.474188 1.009945 15 1 0 -3.429263 1.830713 -0.020678 16 8 0 -0.583244 -2.529727 -0.013296 17 6 0 2.180599 -2.238149 -0.006773 18 1 0 1.584351 -3.145850 -0.077666 19 1 0 2.863587 -2.155938 -0.854887 20 1 0 2.771682 -2.242123 0.912893 21 8 0 3.072920 0.292775 0.016952 22 1 0 0.812480 3.335011 -0.042253 23 1 0 2.201991 2.745070 0.919869 24 1 0 2.285510 2.714985 -0.851440 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0603152 0.7018999 0.4257315 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 927.2334158655 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 230 RedAO= T EigKep= 7.19D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/254260/Gau-26211.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000014 -0.000090 0.000046 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -680.376931981 A.U. after 9 cycles NFock= 9 Conv=0.89D-08 -V/T= 2.0092 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 0.000009999 -0.000042369 -0.000062244 2 7 0.000128179 0.000124691 0.000107808 3 6 -0.000083968 -0.000000023 -0.000243210 4 7 -0.000204731 0.000154025 0.000262935 5 6 0.000317619 0.000044232 -0.000027535 6 6 -0.000132678 -0.000268599 0.000033926 7 6 -0.000324444 0.000014162 -0.000126228 8 7 0.000326455 -0.000022333 -0.000142951 9 6 -0.000154224 -0.000011001 0.000273634 10 7 0.000066844 0.000191243 -0.000168610 11 6 -0.000023350 -0.000094126 0.000101813 12 1 0.000023183 0.000053698 -0.000050058 13 1 -0.000035078 0.000016170 -0.000009767 14 1 0.000041289 -0.000018114 0.000027308 15 1 0.000004774 -0.000030202 -0.000009532 16 8 -0.000093090 -0.000038549 0.000072078 17 6 0.000099671 0.000055401 -0.000010228 18 1 -0.000055690 0.000008108 -0.000053452 19 1 0.000038320 -0.000045638 0.000032817 20 1 0.000012356 -0.000062013 -0.000104177 21 8 0.000016416 -0.000019301 0.000065133 22 1 0.000005747 0.000017494 0.000031269 23 1 0.000015493 -0.000017265 0.000005452 24 1 0.000000908 -0.000009689 -0.000006181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000326455 RMS 0.000115106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000230708 RMS 0.000056156 Search for a local minimum. Step number 16 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 DE= -1.00D-05 DEPred=-8.59D-07 R= 1.17D+01 TightC=F SS= 1.41D+00 RLast= 6.50D-02 DXNew= 2.7256D+00 1.9497D-01 Trust test= 1.17D+01 RLast= 6.50D-02 DXMaxT set to 1.62D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00028 0.00138 0.00708 0.01031 0.01326 Eigenvalues --- 0.01441 0.01569 0.01823 0.02297 0.02488 Eigenvalues --- 0.02750 0.02863 0.03590 0.04735 0.05495 Eigenvalues --- 0.07610 0.07660 0.07676 0.07780 0.07809 Eigenvalues --- 0.07866 0.15725 0.15801 0.15935 0.16000 Eigenvalues --- 0.16009 0.16013 0.16041 0.16133 0.16189 Eigenvalues --- 0.16647 0.22818 0.23934 0.24717 0.24997 Eigenvalues --- 0.25003 0.25022 0.25158 0.25546 0.26443 Eigenvalues --- 0.29107 0.31978 0.32039 0.32062 0.32132 Eigenvalues --- 0.32157 0.32182 0.32258 0.32339 0.32896 Eigenvalues --- 0.33331 0.37656 0.38386 0.39776 0.40328 Eigenvalues --- 0.42007 0.45216 0.46165 0.46595 0.47077 Eigenvalues --- 0.52856 0.55575 0.65345 0.73046 0.99968 Eigenvalues --- 1.01237 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.25699915D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.33210 -0.36136 -3.50958 3.23839 -0.69955 Iteration 1 RMS(Cart)= 0.01597204 RMS(Int)= 0.00032706 Iteration 2 RMS(Cart)= 0.00033821 RMS(Int)= 0.00000473 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000473 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76288 0.00003 0.00010 -0.00009 0.00001 2.76290 R2 2.05882 -0.00002 0.00005 -0.00010 -0.00005 2.05877 R3 2.06617 -0.00001 0.00003 0.00000 0.00003 2.06620 R4 2.06469 0.00001 0.00007 -0.00013 -0.00006 2.06463 R5 2.63112 -0.00012 -0.00027 -0.00001 -0.00027 2.63084 R6 2.59979 0.00006 0.00022 0.00002 0.00024 2.60004 R7 2.66038 0.00009 0.00013 0.00023 0.00037 2.66075 R8 2.31045 -0.00002 -0.00015 0.00013 -0.00002 2.31043 R9 2.68027 -0.00010 -0.00057 0.00018 -0.00039 2.67988 R10 2.77055 0.00003 -0.00011 -0.00003 -0.00013 2.77042 R11 2.70807 0.00016 0.00004 0.00013 0.00016 2.70823 R12 2.32139 0.00007 0.00014 0.00003 0.00017 2.32156 R13 2.61089 0.00009 0.00044 0.00000 0.00044 2.61133 R14 2.62303 -0.00005 -0.00054 0.00018 -0.00036 2.62267 R15 2.57052 -0.00019 -0.00094 0.00012 -0.00083 2.56969 R16 2.51258 0.00023 0.00013 0.00018 0.00031 2.51288 R17 2.56309 -0.00006 -0.00004 0.00009 0.00005 2.56314 R18 2.04505 -0.00001 0.00001 -0.00008 -0.00007 2.04498 R19 2.75400 0.00006 0.00005 0.00003 0.00008 2.75408 R20 2.06390 -0.00002 0.00000 -0.00012 -0.00013 2.06378 R21 2.06143 -0.00003 0.00020 0.00026 0.00046 2.06189 R22 2.06660 0.00000 -0.00039 -0.00018 -0.00057 2.06604 R23 2.05664 -0.00004 0.00004 -0.00015 -0.00011 2.05654 R24 2.06364 0.00005 0.00055 -0.00013 0.00042 2.06406 R25 2.06593 -0.00002 -0.00035 -0.00003 -0.00038 2.06555 A1 1.88004 -0.00004 -0.00011 -0.00009 -0.00021 1.87984 A2 1.92328 0.00000 0.00016 0.00013 0.00029 1.92357 A3 1.91865 0.00001 0.00000 -0.00019 -0.00018 1.91847 A4 1.92308 0.00002 -0.00021 0.00000 -0.00021 1.92287 A5 1.92616 0.00002 0.00020 0.00016 0.00036 1.92651 A6 1.89285 -0.00001 -0.00003 -0.00001 -0.00004 1.89281 A7 2.06194 -0.00005 -0.00004 -0.00006 -0.00011 2.06183 A8 2.13140 0.00002 0.00001 0.00008 0.00009 2.13149 A9 2.08974 0.00002 0.00006 -0.00002 0.00006 2.08979 A10 2.04440 0.00004 0.00021 0.00002 0.00024 2.04465 A11 2.11916 0.00005 0.00028 -0.00005 0.00022 2.11938 A12 2.11962 -0.00010 -0.00050 0.00003 -0.00047 2.11915 A13 2.21433 0.00002 -0.00013 0.00012 -0.00002 2.21431 A14 2.00968 -0.00019 -0.00079 -0.00020 -0.00098 2.00870 A15 2.05915 0.00016 0.00093 0.00008 0.00102 2.06017 A16 1.93807 -0.00005 0.00011 -0.00033 -0.00024 1.93782 A17 2.13883 0.00013 0.00009 0.00088 0.00098 2.13980 A18 2.20629 -0.00008 -0.00019 -0.00055 -0.00073 2.20556 A19 2.16138 0.00003 0.00013 0.00032 0.00043 2.16181 A20 2.28708 -0.00001 -0.00005 -0.00035 -0.00041 2.28667 A21 1.83450 -0.00002 -0.00029 0.00006 -0.00022 1.83428 A22 2.11829 -0.00007 -0.00046 -0.00007 -0.00054 2.11775 A23 2.21311 0.00001 0.00025 0.00008 0.00033 2.21344 A24 1.95177 0.00006 0.00021 0.00000 0.00021 1.95198 A25 1.80808 -0.00003 0.00006 -0.00002 0.00004 1.80812 A26 1.98678 -0.00003 -0.00023 0.00002 -0.00021 1.98657 A27 2.17372 0.00000 0.00058 -0.00009 0.00050 2.17421 A28 2.12269 0.00003 -0.00035 0.00007 -0.00029 2.12240 A29 1.84364 0.00003 0.00024 -0.00006 0.00017 1.84381 A30 2.21069 0.00000 0.00052 -0.00002 0.00048 2.21117 A31 2.22813 -0.00002 -0.00068 0.00015 -0.00054 2.22759 A32 1.89396 -0.00007 -0.00086 -0.00046 -0.00132 1.89264 A33 1.91551 0.00004 0.00097 0.00149 0.00245 1.91797 A34 1.92882 0.00001 -0.00080 -0.00027 -0.00107 1.92775 A35 1.92010 0.00003 0.00019 -0.00064 -0.00044 1.91965 A36 1.91297 0.00002 0.00043 -0.00007 0.00036 1.91333 A37 1.89259 -0.00002 0.00008 -0.00006 0.00002 1.89261 A38 1.87292 -0.00009 -0.00120 0.00061 -0.00060 1.87233 A39 1.91688 0.00007 0.00184 -0.00068 0.00116 1.91804 A40 1.92280 -0.00003 -0.00087 -0.00017 -0.00104 1.92176 A41 1.93354 0.00000 -0.00128 0.00018 -0.00110 1.93245 A42 1.92621 0.00008 0.00201 0.00009 0.00210 1.92831 A43 1.89173 -0.00003 -0.00049 -0.00004 -0.00053 1.89121 D1 3.10312 0.00000 -0.00251 -0.00326 -0.00577 3.09735 D2 -0.05452 0.00003 0.00057 -0.00295 -0.00238 -0.05690 D3 -1.08165 0.00000 -0.00274 -0.00324 -0.00598 -1.08764 D4 2.04390 0.00003 0.00034 -0.00293 -0.00259 2.04130 D5 1.00366 0.00000 -0.00268 -0.00329 -0.00597 0.99769 D6 -2.15397 0.00002 0.00040 -0.00298 -0.00258 -2.15655 D7 3.14158 0.00000 0.00395 -0.00092 0.00303 -3.13858 D8 -0.00317 0.00001 0.00373 -0.00087 0.00286 -0.00031 D9 0.01563 -0.00002 0.00095 -0.00122 -0.00028 0.01536 D10 -3.12911 -0.00002 0.00073 -0.00117 -0.00045 -3.12956 D11 -3.12859 -0.00003 -0.00115 -0.00026 -0.00141 -3.13000 D12 0.01902 -0.00002 0.00016 -0.00125 -0.00109 0.01792 D13 -0.00329 -0.00001 0.00198 0.00006 0.00203 -0.00125 D14 -3.13887 0.00000 0.00329 -0.00093 0.00235 -3.13652 D15 -0.01557 0.00003 0.00164 0.00100 0.00264 -0.01293 D16 3.13326 0.00001 -0.00066 0.00002 -0.00064 3.13262 D17 3.12918 0.00002 0.00186 0.00095 0.00281 3.13199 D18 -0.00518 0.00000 -0.00043 -0.00003 -0.00047 -0.00565 D19 0.00214 -0.00001 -0.00632 0.00039 -0.00593 -0.00379 D20 -3.14026 -0.00003 -0.00563 -0.00018 -0.00582 3.13711 D21 3.13632 0.00001 -0.00396 0.00140 -0.00257 3.13374 D22 -0.00609 -0.00001 -0.00327 0.00082 -0.00245 -0.00854 D23 -3.08099 -0.00003 -0.01737 -0.00247 -0.01984 -3.10083 D24 -0.97792 -0.00004 -0.01858 -0.00228 -0.02086 -0.99878 D25 1.10461 -0.00006 -0.01857 -0.00286 -0.02143 1.08317 D26 0.06716 -0.00004 -0.01945 -0.00336 -0.02282 0.04435 D27 2.17023 -0.00005 -0.02067 -0.00317 -0.02383 2.14640 D28 -2.03043 -0.00007 -0.02066 -0.00374 -0.02440 -2.05483 D29 0.01156 -0.00003 0.00920 -0.00165 0.00755 0.01911 D30 3.12693 0.00004 -0.00256 0.00013 -0.00243 3.12450 D31 -3.12918 0.00000 0.00848 -0.00105 0.00743 -3.12176 D32 -0.01381 0.00006 -0.00328 0.00073 -0.00256 -0.01637 D33 -0.01151 0.00003 -0.00770 0.00152 -0.00617 -0.01768 D34 3.12490 0.00003 -0.00883 0.00238 -0.00644 3.11846 D35 -3.13261 -0.00002 0.00151 0.00014 0.00164 -3.13098 D36 0.00380 -0.00002 0.00038 0.00099 0.00136 0.00516 D37 -3.12445 -0.00004 0.00989 -0.00245 0.00744 -3.11701 D38 0.05570 -0.00005 0.00852 -0.00423 0.00430 0.05999 D39 -0.00542 0.00002 -0.00023 -0.00091 -0.00114 -0.00656 D40 -3.10846 0.00000 -0.00159 -0.00269 -0.00428 -3.11274 D41 3.13557 0.00001 -0.00157 0.00028 -0.00129 3.13428 D42 -0.00049 0.00001 -0.00036 -0.00064 -0.00099 -0.00149 D43 -0.00326 0.00000 0.00021 0.00001 0.00022 -0.00304 D44 3.14047 0.00002 -0.00108 0.00019 -0.00089 3.13958 D45 0.00565 -0.00002 0.00001 0.00059 0.00060 0.00625 D46 3.10817 0.00001 0.00142 0.00239 0.00381 3.11198 D47 -3.13801 -0.00003 0.00126 0.00042 0.00167 -3.13634 D48 -0.03549 -0.00001 0.00266 0.00222 0.00488 -0.03060 D49 -2.97019 -0.00004 -0.03204 -0.01618 -0.04822 -3.01841 D50 -0.87148 -0.00003 -0.03176 -0.01635 -0.04811 -0.91958 D51 1.21500 -0.00002 -0.03155 -0.01565 -0.04720 1.16781 D52 0.21831 -0.00006 -0.03372 -0.01834 -0.05207 0.16625 D53 2.31702 -0.00005 -0.03344 -0.01851 -0.05195 2.26508 D54 -1.87968 -0.00005 -0.03323 -0.01781 -0.05104 -1.93072 Item Value Threshold Converged? Maximum Force 0.000231 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.080804 0.001800 NO RMS Displacement 0.015972 0.001200 NO Predicted change in Energy=-8.412738D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030030 -0.060299 0.003944 2 7 0 0.005370 -0.002206 1.464643 3 6 0 1.217013 -0.083676 2.145418 4 7 0 1.168842 -0.029382 3.551553 5 6 0 0.011561 0.115072 4.358356 6 6 0 -1.169141 0.210216 3.551657 7 6 0 -1.166065 0.143612 2.171411 8 7 0 -2.422092 0.231951 1.657885 9 6 0 -3.192594 0.351116 2.735099 10 7 0 -2.505124 0.340425 3.904274 11 6 0 -3.039884 0.484435 5.252345 12 1 0 -4.129617 0.436612 5.198640 13 1 0 -2.662311 -0.317126 5.889093 14 1 0 -2.735149 1.441578 5.683989 15 1 0 -4.270135 0.448168 2.711675 16 8 0 0.060116 0.148701 5.585450 17 6 0 2.468396 -0.130845 4.222479 18 1 0 2.280661 -0.117484 5.294353 19 1 0 2.966911 -1.057317 3.928968 20 1 0 3.106147 0.709140 3.935351 21 8 0 2.277322 -0.200956 1.548082 22 1 0 -1.001063 -0.028321 -0.346397 23 1 0 0.591411 0.787319 -0.398403 24 1 0 0.514799 -0.982945 -0.323771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.462061 0.000000 3 C 2.448548 1.392182 0.000000 4 N 3.726040 2.389477 1.408007 0.000000 5 C 4.357981 2.896096 2.527788 1.418132 0.000000 6 C 3.754658 2.404210 2.785249 2.350228 1.433134 7 C 2.483976 1.375880 2.394034 2.717813 2.484018 8 N 2.972177 2.446374 3.685159 4.068056 3.637152 9 C 4.244263 3.459171 4.470056 4.453482 3.599623 10 N 4.669064 3.517353 4.138568 3.709339 2.567232 11 C 6.104656 4.884371 5.300653 4.568378 3.201087 12 H 6.673414 5.588687 6.178942 5.568098 4.237785 13 H 6.476854 5.176047 5.396180 4.497180 3.111197 14 H 6.493440 5.234295 5.519735 4.685313 3.325859 15 H 5.107031 4.476368 5.541868 5.524122 4.599504 16 O 5.585499 4.123933 3.636789 2.323301 1.228514 17 C 4.873053 3.699825 2.425359 1.466041 2.472847 18 H 5.749525 4.456110 3.323896 2.069120 2.465560 19 H 5.002512 3.994606 2.681635 2.105265 3.208264 20 H 5.050792 4.028056 2.720523 2.108523 3.179358 21 O 2.730287 2.282155 1.222628 2.296096 3.623698 22 H 1.089456 2.072065 3.336476 4.461222 4.814631 23 H 1.093384 2.106593 2.760622 4.074626 4.838895 24 H 1.092554 2.102330 2.720052 4.044155 4.835412 6 7 8 9 10 6 C 0.000000 7 C 1.381855 0.000000 8 N 2.270844 1.359823 0.000000 9 C 2.186546 2.113674 1.329760 0.000000 10 N 1.387856 2.198778 2.250539 1.356355 0.000000 11 C 2.543072 3.622086 3.655894 2.525396 1.457396 12 H 3.395325 4.246481 3.936303 2.637112 2.079330 13 H 2.823341 4.033880 4.273443 3.267327 2.096805 14 H 2.918129 4.060166 4.215533 3.177155 2.105430 15 H 3.221546 3.165421 2.138337 1.082157 2.132877 16 O 2.377219 3.627562 4.646941 4.329618 3.073039 17 C 3.714565 4.182285 5.534043 5.872937 5.005921 18 H 3.878854 4.658418 5.954989 6.060188 5.004572 19 H 4.342341 4.648948 5.988437 6.430280 5.647783 20 H 4.321369 4.656512 5.997999 6.422065 5.623458 21 O 4.007677 3.516274 4.720589 5.624390 5.358780 22 H 3.908961 2.529060 2.470670 3.800315 4.523978 23 H 4.362977 3.179155 3.690251 4.932322 5.319894 24 H 4.390698 3.212534 3.745433 4.988103 5.361680 11 12 13 14 15 11 C 0.000000 12 H 1.092103 0.000000 13 H 1.091104 1.788248 0.000000 14 H 1.093299 1.786074 1.772121 0.000000 15 H 2.823091 2.490959 3.642356 3.489656 0.000000 16 O 3.135869 4.217390 2.778634 3.081355 5.205703 17 C 5.637405 6.693928 5.397820 5.628979 6.930049 18 H 5.354649 6.434893 4.982625 5.266958 7.064214 19 H 6.341128 7.362377 6.006506 6.468235 7.491536 20 H 6.289568 7.350269 6.176200 6.141250 7.481646 21 O 6.516441 7.401482 6.577070 6.702873 6.681654 22 H 5.980437 6.383686 6.459450 6.444627 4.501741 23 H 6.723764 7.330620 7.165132 6.963444 5.781197 24 H 6.773629 7.354099 7.009781 7.248011 5.844451 16 17 18 19 20 16 O 0.000000 17 C 2.781303 0.000000 18 H 2.255307 1.088272 0.000000 19 H 3.556384 1.092253 1.794018 0.000000 20 H 3.509306 1.093044 1.792100 1.771947 0.000000 21 O 4.619372 2.682130 3.747202 2.622499 2.685941 22 H 6.028619 5.737795 6.526540 5.923040 5.978829 23 H 6.041242 5.071356 6.006639 5.269898 5.011131 24 H 6.033759 5.021056 5.952362 4.909600 5.264823 21 22 23 24 21 O 0.000000 22 H 3.790339 0.000000 23 H 2.758222 1.789957 0.000000 24 H 2.687346 1.791552 1.773492 0.000000 Stoichiometry C8H10N4O2 Framework group C1[X(C8H10N4O2)] Deg. of freedom 66 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 1.619121 2.602760 0.002765 2 7 0 1.012288 1.272591 -0.002527 3 6 0 1.856707 0.165769 0.005850 4 7 0 1.250427 -1.104989 -0.003237 5 6 0 -0.139897 -1.384443 -0.005486 6 6 0 -0.907689 -0.174408 0.007970 7 6 0 -0.351493 1.090541 -0.000639 8 7 0 -1.303330 2.061603 -0.013442 9 6 0 -2.445191 1.380123 -0.014507 10 7 0 -2.279740 0.033918 -0.006935 11 6 0 -3.316391 -0.989856 0.028349 12 1 0 -4.284164 -0.506888 -0.122802 13 1 0 -3.139349 -1.724718 -0.758507 14 1 0 -3.310359 -1.506595 0.991805 15 1 0 -3.429130 1.830539 -0.021669 16 8 0 -0.584887 -2.529461 -0.018293 17 6 0 2.181050 -2.237777 -0.005794 18 1 0 1.584093 -3.146365 -0.055257 19 1 0 2.849845 -2.167444 -0.866482 20 1 0 2.787762 -2.227739 0.903351 21 8 0 3.072784 0.291672 0.017004 22 1 0 0.813832 3.334561 -0.051017 23 1 0 2.200967 2.748899 0.916869 24 1 0 2.288511 2.709945 -0.854032 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0605024 0.7018397 0.4257395 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 927.2368113828 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 230 RedAO= T EigKep= 7.21D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/254260/Gau-26211.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000085 -0.000186 0.000111 Ang= -0.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -680.376945717 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0092 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.000012145 0.000004470 -0.000042241 2 7 0.000061625 0.000091841 0.000056979 3 6 -0.000087906 0.000000771 -0.000101926 4 7 -0.000088466 0.000138253 0.000049732 5 6 0.000128759 0.000120457 0.000120301 6 6 -0.000095900 -0.000622723 -0.000100644 7 6 0.000051621 0.000076876 0.000145410 8 7 -0.000011174 0.000010154 -0.000171158 9 6 -0.000014669 -0.000010197 0.000230881 10 7 -0.000072602 0.000375770 -0.000081850 11 6 0.000047743 -0.000094457 -0.000025647 12 1 -0.000011165 0.000003284 -0.000001315 13 1 -0.000023082 -0.000012660 0.000005377 14 1 0.000042936 -0.000015471 0.000017162 15 1 -0.000007749 -0.000019569 -0.000047817 16 8 0.000026546 0.000043206 -0.000133649 17 6 0.000043761 -0.000003087 0.000039599 18 1 0.000000600 0.000026516 0.000011125 19 1 0.000012975 -0.000040966 0.000038700 20 1 -0.000001127 -0.000023798 -0.000032106 21 8 0.000009817 -0.000032474 0.000021171 22 1 -0.000008887 0.000010675 -0.000002680 23 1 0.000021989 -0.000008790 0.000013754 24 1 -0.000013498 -0.000018082 -0.000009157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000622723 RMS 0.000107648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000131097 RMS 0.000041063 Search for a local minimum. Step number 17 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 DE= -1.37D-05 DEPred=-8.41D-06 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 1.36D-01 DXNew= 2.7256D+00 4.0781D-01 Trust test= 1.63D+00 RLast= 1.36D-01 DXMaxT set to 1.62D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00027 0.00091 0.00708 0.01031 0.01242 Eigenvalues --- 0.01441 0.01562 0.01811 0.02358 0.02730 Eigenvalues --- 0.02832 0.02979 0.03585 0.04795 0.05486 Eigenvalues --- 0.07603 0.07658 0.07676 0.07782 0.07811 Eigenvalues --- 0.07864 0.15721 0.15804 0.15916 0.15998 Eigenvalues --- 0.16010 0.16037 0.16049 0.16152 0.16209 Eigenvalues --- 0.16518 0.23038 0.23980 0.24626 0.24992 Eigenvalues --- 0.25004 0.25024 0.25223 0.25494 0.25796 Eigenvalues --- 0.28878 0.31976 0.32034 0.32062 0.32122 Eigenvalues --- 0.32138 0.32166 0.32259 0.32338 0.32766 Eigenvalues --- 0.33331 0.37739 0.38442 0.39746 0.40285 Eigenvalues --- 0.41945 0.45141 0.45997 0.46351 0.47041 Eigenvalues --- 0.53011 0.55630 0.65641 0.71994 0.99981 Eigenvalues --- 1.01660 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-8.44497610D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.66979 -0.69464 -0.04401 0.11837 -0.04951 Iteration 1 RMS(Cart)= 0.01605801 RMS(Int)= 0.00034883 Iteration 2 RMS(Cart)= 0.00036098 RMS(Int)= 0.00000167 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76290 0.00004 0.00002 0.00001 0.00003 2.76293 R2 2.05877 0.00001 -0.00004 0.00006 0.00002 2.05879 R3 2.06620 0.00000 0.00000 0.00009 0.00009 2.06628 R4 2.06463 0.00001 -0.00003 -0.00002 -0.00005 2.06458 R5 2.63084 -0.00004 -0.00022 0.00002 -0.00020 2.63064 R6 2.60004 0.00001 0.00017 0.00008 0.00026 2.60029 R7 2.66075 0.00005 0.00028 0.00013 0.00041 2.66116 R8 2.31043 0.00000 -0.00001 0.00001 0.00000 2.31043 R9 2.67988 -0.00010 -0.00030 -0.00025 -0.00055 2.67933 R10 2.77042 0.00008 -0.00007 0.00009 0.00002 2.77043 R11 2.70823 0.00008 0.00016 -0.00014 0.00002 2.70825 R12 2.32156 -0.00013 0.00011 -0.00017 -0.00006 2.32150 R13 2.61133 -0.00009 0.00029 -0.00024 0.00005 2.61138 R14 2.62267 0.00001 -0.00023 -0.00011 -0.00033 2.62234 R15 2.56969 0.00007 -0.00057 -0.00002 -0.00059 2.56911 R16 2.51288 0.00012 0.00025 0.00001 0.00026 2.51314 R17 2.56314 -0.00007 0.00001 -0.00006 -0.00005 2.56309 R18 2.04498 0.00001 -0.00005 0.00003 -0.00002 2.04496 R19 2.75408 -0.00004 0.00010 -0.00033 -0.00024 2.75384 R20 2.06378 0.00001 -0.00008 0.00008 0.00000 2.06377 R21 2.06189 0.00000 0.00026 0.00029 0.00055 2.06244 R22 2.06604 0.00000 -0.00034 -0.00022 -0.00056 2.06548 R23 2.05654 0.00001 -0.00007 0.00011 0.00003 2.05657 R24 2.06406 0.00003 0.00028 0.00007 0.00035 2.06441 R25 2.06555 -0.00001 -0.00026 -0.00003 -0.00029 2.06526 A1 1.87984 0.00000 -0.00015 0.00012 -0.00003 1.87981 A2 1.92357 -0.00002 0.00013 0.00012 0.00025 1.92382 A3 1.91847 0.00001 -0.00008 -0.00016 -0.00024 1.91823 A4 1.92287 0.00001 -0.00009 -0.00020 -0.00029 1.92258 A5 1.92651 -0.00001 0.00021 0.00010 0.00032 1.92683 A6 1.89281 0.00000 -0.00003 0.00001 -0.00001 1.89280 A7 2.06183 0.00000 -0.00007 0.00008 0.00000 2.06183 A8 2.13149 -0.00001 0.00007 -0.00007 -0.00001 2.13149 A9 2.08979 0.00000 0.00004 0.00000 0.00003 2.08982 A10 2.04465 0.00001 0.00016 0.00002 0.00018 2.04483 A11 2.11938 0.00003 0.00016 -0.00007 0.00010 2.11948 A12 2.11915 -0.00003 -0.00033 0.00005 -0.00028 2.11887 A13 2.21431 -0.00001 0.00000 -0.00013 -0.00013 2.21418 A14 2.00870 0.00006 -0.00068 0.00063 -0.00005 2.00865 A15 2.06017 -0.00004 0.00069 -0.00050 0.00019 2.06036 A16 1.93782 0.00001 -0.00017 0.00013 -0.00004 1.93778 A17 2.13980 -0.00003 0.00066 -0.00024 0.00043 2.14023 A18 2.20556 0.00003 -0.00050 0.00011 -0.00038 2.20517 A19 2.16181 0.00000 0.00027 0.00011 0.00037 2.16218 A20 2.28667 -0.00002 -0.00024 -0.00015 -0.00039 2.28629 A21 1.83428 0.00002 -0.00016 0.00013 -0.00002 1.83426 A22 2.11775 0.00000 -0.00035 -0.00008 -0.00043 2.11733 A23 2.21344 -0.00001 0.00020 0.00013 0.00033 2.21377 A24 1.95198 0.00002 0.00015 -0.00006 0.00009 1.95207 A25 1.80812 -0.00005 0.00002 0.00001 0.00003 1.80815 A26 1.98657 -0.00001 -0.00015 -0.00003 -0.00017 1.98640 A27 2.17421 -0.00005 0.00028 -0.00012 0.00016 2.17437 A28 2.12240 0.00006 -0.00013 0.00015 0.00002 2.12242 A29 1.84381 0.00002 0.00013 -0.00005 0.00007 1.84388 A30 2.21117 -0.00008 0.00030 -0.00012 0.00017 2.21135 A31 2.22759 0.00006 -0.00035 0.00031 -0.00005 2.22753 A32 1.89264 0.00000 -0.00080 -0.00011 -0.00091 1.89173 A33 1.91797 0.00001 0.00148 0.00074 0.00222 1.92019 A34 1.92775 0.00000 -0.00066 -0.00042 -0.00108 1.92667 A35 1.91965 -0.00001 -0.00022 -0.00058 -0.00080 1.91886 A36 1.91333 0.00002 0.00019 0.00046 0.00064 1.91398 A37 1.89261 -0.00001 0.00001 -0.00009 -0.00008 1.89253 A38 1.87233 -0.00001 -0.00039 0.00005 -0.00034 1.87199 A39 1.91804 0.00004 0.00075 0.00031 0.00106 1.91910 A40 1.92176 -0.00002 -0.00072 -0.00012 -0.00084 1.92092 A41 1.93245 -0.00002 -0.00071 -0.00019 -0.00090 1.93155 A42 1.92831 0.00001 0.00144 -0.00019 0.00124 1.92955 A43 1.89121 0.00000 -0.00036 0.00014 -0.00022 1.89098 D1 3.09735 0.00001 -0.00298 -0.00318 -0.00616 3.09119 D2 -0.05690 0.00002 -0.00047 -0.00327 -0.00374 -0.06063 D3 -1.08764 0.00001 -0.00310 -0.00328 -0.00638 -1.09402 D4 2.04130 0.00003 -0.00059 -0.00337 -0.00396 2.03735 D5 0.99769 0.00001 -0.00311 -0.00328 -0.00639 0.99130 D6 -2.15655 0.00002 -0.00059 -0.00338 -0.00396 -2.16052 D7 -3.13858 -0.00004 0.00189 -0.00124 0.00066 -3.13792 D8 -0.00031 -0.00001 0.00187 -0.00097 0.00090 0.00059 D9 0.01536 -0.00005 -0.00056 -0.00115 -0.00171 0.01365 D10 -3.12956 -0.00002 -0.00059 -0.00088 -0.00147 -3.13103 D11 -3.13000 -0.00002 -0.00125 -0.00019 -0.00144 -3.13143 D12 0.01792 -0.00002 -0.00111 -0.00022 -0.00133 0.01660 D13 -0.00125 -0.00001 0.00131 -0.00028 0.00103 -0.00023 D14 -3.13652 0.00000 0.00144 -0.00031 0.00113 -3.13538 D15 -0.01293 0.00005 0.00215 0.00091 0.00307 -0.00987 D16 3.13262 0.00004 -0.00023 0.00076 0.00053 3.13314 D17 3.13199 0.00002 0.00218 0.00064 0.00282 3.13481 D18 -0.00565 0.00001 -0.00021 0.00049 0.00028 -0.00537 D19 -0.00379 0.00002 -0.00393 0.00071 -0.00322 -0.00701 D20 3.13711 0.00002 -0.00389 0.00150 -0.00238 3.13473 D21 3.13374 0.00003 -0.00148 0.00087 -0.00061 3.13313 D22 -0.00854 0.00004 -0.00144 0.00166 0.00022 -0.00832 D23 -3.10083 -0.00003 -0.01351 -0.00251 -0.01602 -3.11685 D24 -0.99878 -0.00003 -0.01417 -0.00253 -0.01670 -1.01548 D25 1.08317 -0.00002 -0.01460 -0.00224 -0.01684 1.06634 D26 0.04435 -0.00004 -0.01567 -0.00265 -0.01832 0.02603 D27 2.14640 -0.00004 -0.01633 -0.00267 -0.01900 2.12740 D28 -2.05483 -0.00004 -0.01676 -0.00238 -0.01914 -2.07397 D29 0.01911 -0.00008 0.00454 -0.00223 0.00231 0.02143 D30 3.12450 0.00006 -0.00121 0.00200 0.00078 3.12528 D31 -3.12176 -0.00009 0.00450 -0.00306 0.00144 -3.12031 D32 -0.01637 0.00005 -0.00126 0.00116 -0.00009 -0.01646 D33 -0.01768 0.00008 -0.00359 0.00215 -0.00143 -0.01911 D34 3.11846 0.00008 -0.00370 0.00218 -0.00153 3.11693 D35 -3.13098 -0.00003 0.00092 -0.00114 -0.00023 -3.13120 D36 0.00516 -0.00003 0.00080 -0.00112 -0.00032 0.00484 D37 -3.11701 -0.00009 0.00430 -0.00233 0.00197 -3.11505 D38 0.05999 -0.00013 0.00227 -0.00625 -0.00397 0.05602 D39 -0.00656 0.00003 -0.00065 0.00130 0.00066 -0.00590 D40 -3.11274 -0.00001 -0.00267 -0.00261 -0.00528 -3.11802 D41 3.13428 0.00002 -0.00073 0.00047 -0.00026 3.13402 D42 -0.00149 0.00002 -0.00060 0.00044 -0.00016 -0.00164 D43 -0.00304 0.00000 0.00016 0.00046 0.00062 -0.00242 D44 3.13958 0.00001 -0.00045 -0.00009 -0.00054 3.13904 D45 0.00625 -0.00002 0.00032 -0.00115 -0.00083 0.00542 D46 3.11198 0.00002 0.00238 0.00281 0.00519 3.11717 D47 -3.13634 -0.00003 0.00091 -0.00062 0.00030 -3.13604 D48 -0.03060 0.00001 0.00298 0.00334 0.00631 -0.02429 D49 -3.01841 0.00001 -0.02895 -0.01726 -0.04621 -3.06462 D50 -0.91958 0.00000 -0.02882 -0.01759 -0.04642 -0.96600 D51 1.16781 -0.00001 -0.02829 -0.01750 -0.04579 1.12202 D52 0.16625 -0.00004 -0.03143 -0.02201 -0.05344 0.11281 D53 2.26508 -0.00005 -0.03130 -0.02235 -0.05364 2.21143 D54 -1.93072 -0.00006 -0.03076 -0.02225 -0.05301 -1.98373 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.082448 0.001800 NO RMS Displacement 0.016059 0.001200 NO Predicted change in Energy=-5.482171D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029985 -0.061887 0.003815 2 7 0 0.005411 -0.000900 1.464415 3 6 0 1.216932 -0.081802 2.145259 4 7 0 1.169020 -0.025538 3.551544 5 6 0 0.011721 0.116930 4.358162 6 6 0 -1.168914 0.211906 3.551328 7 6 0 -1.166312 0.144270 2.171105 8 7 0 -2.422307 0.230796 1.658010 9 6 0 -3.192747 0.349726 2.735462 10 7 0 -2.504705 0.341302 3.904286 11 6 0 -3.039751 0.479759 5.252691 12 1 0 -4.130181 0.480241 5.192283 13 1 0 -2.701818 -0.350127 5.875778 14 1 0 -2.696041 1.413657 5.704744 15 1 0 -4.270357 0.445982 2.712407 16 8 0 0.059618 0.150135 5.585262 17 6 0 2.468770 -0.125811 4.222290 18 1 0 2.282278 -0.094370 5.294021 19 1 0 2.960941 -1.060492 3.943785 20 1 0 3.111620 0.704762 3.920131 21 8 0 2.277288 -0.200010 1.548188 22 1 0 -1.001386 -0.036319 -0.346270 23 1 0 0.586361 0.788040 -0.400733 24 1 0 0.519975 -0.982463 -0.321868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.462080 0.000000 3 C 2.448473 1.392076 0.000000 4 N 3.726272 2.389707 1.408226 0.000000 5 C 4.358056 2.896152 2.527641 1.417841 0.000000 6 C 3.754620 2.404065 2.784880 2.349960 1.433143 7 C 2.484104 1.376016 2.394083 2.718129 2.484297 8 N 2.972501 2.446421 3.684996 4.068023 3.637070 9 C 4.244682 3.459294 4.469880 4.453294 3.599440 10 N 4.669142 3.517208 4.138089 3.708808 2.566855 11 C 6.104700 4.884166 5.300079 4.567602 3.200517 12 H 6.672412 5.588526 6.179957 5.570401 4.240649 13 H 6.482729 5.187598 5.417137 4.526677 3.143977 14 H 6.489148 5.222950 5.497062 4.652553 3.290404 15 H 5.107577 4.476537 5.541711 5.523885 4.599236 16 O 5.585551 4.123970 3.636866 2.323283 1.228483 17 C 4.873119 3.699947 2.425508 1.466050 2.472746 18 H 5.749797 4.456315 3.324128 2.068891 2.464936 19 H 5.011096 4.000646 2.689628 2.106173 3.202489 20 H 5.042000 4.022068 2.712692 2.107816 3.185404 21 O 2.730300 2.282123 1.222628 2.296112 3.623424 22 H 1.089467 2.072070 3.336273 4.461360 4.814722 23 H 1.093430 2.106824 2.763389 4.076996 4.840215 24 H 1.092529 2.102154 2.717288 4.042312 4.834219 6 7 8 9 10 6 C 0.000000 7 C 1.381882 0.000000 8 N 2.270684 1.359513 0.000000 9 C 2.186443 2.113563 1.329897 0.000000 10 N 1.387682 2.198643 2.250502 1.356327 0.000000 11 C 2.542915 3.621947 3.655811 2.525225 1.457272 12 H 3.396151 4.245576 3.933210 2.632829 2.078560 13 H 2.840553 4.040644 4.266751 3.254595 2.098501 14 H 2.900608 4.054383 4.224943 3.193008 2.104330 15 H 3.221418 3.165301 2.138539 1.082146 2.132853 16 O 2.376971 3.627590 4.646479 4.328865 3.072129 17 C 3.714429 4.182598 5.534016 5.872782 5.005474 18 H 3.878338 4.658576 5.954782 6.059649 5.003637 19 H 4.339207 4.650599 5.989287 6.427802 5.642683 20 H 4.324569 4.655529 5.997182 6.424527 5.628096 21 O 4.007312 3.516381 4.720577 5.624332 5.358327 22 H 3.909085 2.529226 2.471336 3.801074 4.524355 23 H 4.362534 3.178153 3.687957 4.930466 5.318595 24 H 4.390958 3.213722 3.748191 4.990621 5.362968 11 12 13 14 15 11 C 0.000000 12 H 1.092102 0.000000 13 H 1.091397 1.787987 0.000000 14 H 1.093002 1.786236 1.772067 0.000000 15 H 2.822866 2.484071 3.619533 3.516951 0.000000 16 O 3.134540 4.221115 2.821380 3.033879 5.204757 17 C 5.636687 6.697338 5.433168 5.589535 6.929828 18 H 5.353067 6.438956 5.024447 5.217902 7.063550 19 H 6.331976 7.363194 6.025285 6.420580 7.488487 20 H 6.298072 7.356118 6.223617 6.116887 7.484594 21 O 6.515852 7.402555 6.598640 6.679437 6.681644 22 H 5.980772 6.382144 6.457849 6.448957 4.502698 23 H 6.723461 7.322728 7.176499 6.960058 5.778958 24 H 6.773880 7.359981 7.013602 7.239075 5.847612 16 17 18 19 20 16 O 0.000000 17 C 2.781700 0.000000 18 H 2.254955 1.088291 0.000000 19 H 3.546512 1.092440 1.793632 0.000000 20 H 3.520652 1.092890 1.792762 1.771831 0.000000 21 O 4.619375 2.681975 3.747326 2.635658 2.672234 22 H 6.028562 5.737745 6.526768 5.929042 5.972286 23 H 6.042890 5.074537 6.007080 5.284935 5.005371 24 H 6.032320 5.018069 5.952532 4.915303 5.249563 21 22 23 24 21 O 0.000000 22 H 3.790180 0.000000 23 H 2.762928 1.789825 0.000000 24 H 2.682814 1.791738 1.773501 0.000000 Stoichiometry C8H10N4O2 Framework group C1[X(C8H10N4O2)] Deg. of freedom 66 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 1.619904 2.602510 0.001094 2 7 0 1.012594 1.272532 -0.001756 3 6 0 1.856583 0.165507 0.005696 4 7 0 1.249991 -1.105354 -0.001821 5 6 0 -0.140129 -1.384329 -0.005101 6 6 0 -0.907516 -0.174041 0.009685 7 6 0 -0.351388 1.090962 0.000447 8 7 0 -1.302977 2.061829 -0.012707 9 6 0 -2.444999 1.380353 -0.013562 10 7 0 -2.279409 0.034201 -0.004756 11 6 0 -3.316064 -0.989565 0.025084 12 1 0 -4.286899 -0.499862 -0.076681 13 1 0 -3.167603 -1.695585 -0.793843 14 1 0 -3.279449 -1.541230 0.967942 15 1 0 -3.428972 1.830675 -0.020412 16 8 0 -0.585936 -2.528986 -0.018843 17 6 0 2.180493 -2.238253 -0.004733 18 1 0 1.582595 -3.147044 -0.036247 19 1 0 2.837730 -2.178690 -0.875318 20 1 0 2.799540 -2.217233 0.895682 21 8 0 3.072731 0.290879 0.015016 22 1 0 0.815047 3.334399 -0.057923 23 1 0 2.198592 2.751887 0.916734 24 1 0 2.292359 2.706215 -0.853698 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0605297 0.7019164 0.4257684 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 927.2572665137 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 230 RedAO= T EigKep= 7.21D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/254260/Gau-26211.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000120 -0.000170 0.000106 Ang= -0.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -680.376953379 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0092 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.000015898 0.000028394 -0.000037148 2 7 -0.000037963 0.000063521 0.000032431 3 6 -0.000009906 -0.000002985 0.000024320 4 7 0.000026753 0.000057601 -0.000139300 5 6 0.000003700 0.000257813 0.000146050 6 6 -0.000057438 -0.000733487 -0.000105664 7 6 0.000323326 0.000030266 0.000251550 8 7 -0.000254614 0.000041590 -0.000198074 9 6 0.000055944 0.000039791 0.000132297 10 7 -0.000129565 0.000417922 -0.000058116 11 6 0.000020781 -0.000098944 -0.000031972 12 1 -0.000010990 -0.000023591 0.000035575 13 1 -0.000001402 -0.000023851 0.000025487 14 1 0.000031391 -0.000028581 -0.000010497 15 1 -0.000004392 -0.000009208 -0.000052262 16 8 0.000028360 0.000053132 -0.000103324 17 6 0.000031427 -0.000016977 0.000036870 18 1 0.000030436 0.000025263 0.000003838 19 1 -0.000016448 -0.000026995 0.000023742 20 1 -0.000005233 -0.000004993 -0.000001784 21 8 0.000001608 -0.000023588 0.000020319 22 1 -0.000004783 0.000007555 -0.000007018 23 1 0.000023210 -0.000014795 0.000021431 24 1 -0.000028303 -0.000014852 -0.000008751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000733487 RMS 0.000129510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000268437 RMS 0.000049695 Search for a local minimum. Step number 18 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 DE= -7.66D-06 DEPred=-5.48D-06 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 2.7256D+00 3.9308D-01 Trust test= 1.40D+00 RLast= 1.31D-01 DXMaxT set to 1.62D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00031 0.00070 0.00716 0.01032 0.01153 Eigenvalues --- 0.01446 0.01556 0.01796 0.02257 0.02622 Eigenvalues --- 0.02736 0.02899 0.03676 0.04783 0.05484 Eigenvalues --- 0.07602 0.07656 0.07682 0.07786 0.07813 Eigenvalues --- 0.07874 0.15672 0.15814 0.15925 0.15997 Eigenvalues --- 0.16009 0.16042 0.16050 0.16133 0.16259 Eigenvalues --- 0.16620 0.23251 0.23989 0.24669 0.24990 Eigenvalues --- 0.25005 0.25026 0.25262 0.25449 0.25956 Eigenvalues --- 0.28922 0.31984 0.32030 0.32063 0.32126 Eigenvalues --- 0.32144 0.32166 0.32263 0.32338 0.32776 Eigenvalues --- 0.33331 0.37743 0.38427 0.39753 0.40471 Eigenvalues --- 0.41941 0.45108 0.46140 0.46353 0.47046 Eigenvalues --- 0.52660 0.55773 0.65921 0.72413 0.99982 Eigenvalues --- 1.01473 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.04002672D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.23369 -1.75898 0.17796 -0.20307 0.55040 Iteration 1 RMS(Cart)= 0.00989859 RMS(Int)= 0.00010352 Iteration 2 RMS(Cart)= 0.00010695 RMS(Int)= 0.00000768 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000768 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76293 0.00003 0.00025 -0.00010 0.00015 2.76308 R2 2.05879 0.00001 0.00000 -0.00003 -0.00002 2.05877 R3 2.06628 -0.00001 -0.00017 -0.00005 -0.00022 2.06606 R4 2.06458 0.00000 0.00021 -0.00003 0.00018 2.06476 R5 2.63064 0.00002 -0.00069 0.00026 -0.00043 2.63021 R6 2.60029 -0.00004 0.00040 -0.00021 0.00019 2.60048 R7 2.66116 -0.00005 0.00080 -0.00043 0.00038 2.66154 R8 2.31043 -0.00001 0.00001 0.00000 0.00000 2.31044 R9 2.67933 0.00004 -0.00111 0.00062 -0.00049 2.67884 R10 2.77043 0.00007 0.00033 -0.00011 0.00021 2.77065 R11 2.70825 0.00005 0.00058 -0.00014 0.00044 2.70868 R12 2.32150 -0.00010 -0.00004 0.00011 0.00007 2.32156 R13 2.61138 -0.00012 -0.00007 -0.00008 -0.00016 2.61122 R14 2.62234 0.00008 -0.00012 0.00015 0.00002 2.62236 R15 2.56911 0.00027 -0.00062 0.00046 -0.00015 2.56895 R16 2.51314 0.00004 0.00073 -0.00019 0.00055 2.51369 R17 2.56309 -0.00003 -0.00042 0.00014 -0.00027 2.56281 R18 2.04496 0.00000 -0.00001 -0.00002 -0.00003 2.04493 R19 2.75384 -0.00002 0.00026 -0.00001 0.00025 2.75410 R20 2.06377 0.00001 0.00007 -0.00004 0.00003 2.06380 R21 2.06244 0.00003 -0.00015 0.00027 0.00012 2.06256 R22 2.06548 -0.00002 0.00010 -0.00027 -0.00016 2.06531 R23 2.05657 0.00000 0.00004 -0.00013 -0.00009 2.05648 R24 2.06441 0.00001 0.00037 0.00004 0.00040 2.06482 R25 2.06526 -0.00001 -0.00033 -0.00008 -0.00041 2.06485 A1 1.87981 0.00001 -0.00008 0.00003 -0.00006 1.87975 A2 1.92382 -0.00003 -0.00074 -0.00004 -0.00078 1.92304 A3 1.91823 0.00001 0.00052 0.00011 0.00063 1.91886 A4 1.92258 0.00001 0.00050 0.00003 0.00053 1.92311 A5 1.92683 -0.00001 -0.00020 -0.00016 -0.00036 1.92647 A6 1.89280 0.00001 0.00000 0.00003 0.00003 1.89282 A7 2.06183 0.00002 -0.00005 0.00006 0.00001 2.06184 A8 2.13149 -0.00002 0.00002 -0.00010 -0.00009 2.13139 A9 2.08982 0.00000 0.00009 0.00004 0.00012 2.08995 A10 2.04483 -0.00001 0.00011 -0.00009 0.00002 2.04485 A11 2.11948 0.00003 0.00031 0.00009 0.00040 2.11988 A12 2.11887 -0.00002 -0.00042 0.00000 -0.00042 2.11845 A13 2.21418 -0.00001 0.00001 0.00005 0.00006 2.21424 A14 2.00865 0.00004 -0.00011 -0.00023 -0.00035 2.00830 A15 2.06036 -0.00003 0.00011 0.00018 0.00029 2.06064 A16 1.93778 0.00000 0.00006 -0.00007 -0.00002 1.93776 A17 2.14023 -0.00003 0.00010 0.00014 0.00024 2.14048 A18 2.20517 0.00003 -0.00016 -0.00007 -0.00023 2.20495 A19 2.16218 -0.00002 0.00004 -0.00003 0.00005 2.16223 A20 2.28629 0.00000 0.00021 -0.00001 0.00025 2.28654 A21 1.83426 0.00003 -0.00009 0.00004 -0.00003 1.83422 A22 2.11733 0.00004 -0.00021 0.00013 -0.00008 2.11725 A23 2.21377 -0.00004 0.00001 -0.00009 -0.00007 2.21371 A24 1.95207 -0.00001 0.00020 -0.00004 0.00015 1.95222 A25 1.80815 -0.00006 -0.00005 -0.00007 -0.00012 1.80803 A26 1.98640 0.00002 -0.00024 0.00013 -0.00011 1.98628 A27 2.17437 -0.00006 -0.00053 0.00002 -0.00051 2.17386 A28 2.12242 0.00005 0.00077 -0.00015 0.00062 2.12304 A29 1.84388 0.00002 0.00020 -0.00007 0.00012 1.84401 A30 2.21135 -0.00012 -0.00023 -0.00021 -0.00044 2.21091 A31 2.22753 0.00010 0.00011 0.00035 0.00047 2.22801 A32 1.89173 0.00006 0.00060 0.00049 0.00109 1.89282 A33 1.92019 0.00000 -0.00095 0.00019 -0.00076 1.91943 A34 1.92667 -0.00004 -0.00014 -0.00048 -0.00062 1.92606 A35 1.91886 -0.00003 0.00048 -0.00042 0.00005 1.91890 A36 1.91398 0.00001 0.00006 0.00034 0.00041 1.91438 A37 1.89253 -0.00001 -0.00005 -0.00011 -0.00017 1.89236 A38 1.87199 0.00004 -0.00030 0.00028 -0.00002 1.87196 A39 1.91910 -0.00001 0.00099 -0.00003 0.00096 1.92006 A40 1.92092 -0.00001 -0.00107 -0.00011 -0.00118 1.91974 A41 1.93155 -0.00002 -0.00068 -0.00038 -0.00107 1.93049 A42 1.92955 -0.00002 0.00132 0.00000 0.00132 1.93087 A43 1.89098 0.00002 -0.00025 0.00023 -0.00001 1.89097 D1 3.09119 0.00002 0.00927 0.00133 0.01060 3.10179 D2 -0.06063 0.00002 0.01523 0.00104 0.01627 -0.04437 D3 -1.09402 0.00002 0.00940 0.00136 0.01076 -1.08326 D4 2.03735 0.00003 0.01536 0.00107 0.01642 2.05377 D5 0.99130 0.00002 0.00926 0.00144 0.01070 1.00201 D6 -2.16052 0.00002 0.01523 0.00114 0.01637 -2.14415 D7 -3.13792 -0.00006 -0.00101 -0.00096 -0.00197 -3.13989 D8 0.00059 -0.00002 0.00036 -0.00057 -0.00021 0.00038 D9 0.01365 -0.00006 -0.00682 -0.00068 -0.00750 0.00615 D10 -3.13103 -0.00002 -0.00546 -0.00028 -0.00573 -3.13676 D11 -3.13143 -0.00001 -0.00620 0.00083 -0.00536 -3.13680 D12 0.01660 -0.00002 -0.00696 -0.00018 -0.00715 0.00945 D13 -0.00023 -0.00001 -0.00015 0.00054 0.00039 0.00016 D14 -3.13538 -0.00002 -0.00091 -0.00048 -0.00140 -3.13678 D15 -0.00987 0.00004 0.00819 -0.00001 0.00818 -0.00169 D16 3.13314 0.00004 0.00334 0.00013 0.00347 3.13661 D17 3.13481 0.00001 0.00682 -0.00041 0.00641 3.14122 D18 -0.00537 0.00000 0.00197 -0.00026 0.00171 -0.00366 D19 -0.00701 0.00004 -0.00199 0.00077 -0.00122 -0.00823 D20 3.13473 0.00003 -0.00172 0.00008 -0.00164 3.13309 D21 3.13313 0.00004 0.00299 0.00062 0.00361 3.13674 D22 -0.00832 0.00003 0.00326 -0.00007 0.00319 -0.00513 D23 -3.11685 -0.00002 -0.01799 -0.00398 -0.02197 -3.13881 D24 -1.01548 -0.00002 -0.01843 -0.00429 -0.02272 -1.03820 D25 1.06634 -0.00001 -0.01878 -0.00409 -0.02287 1.04347 D26 0.02603 -0.00003 -0.02238 -0.00385 -0.02623 -0.00020 D27 2.12740 -0.00003 -0.02283 -0.00416 -0.02698 2.10041 D28 -2.07397 -0.00002 -0.02318 -0.00396 -0.02714 -2.10111 D29 0.02143 -0.00011 -0.00568 -0.00092 -0.00660 0.01482 D30 3.12528 0.00004 0.00755 -0.00078 0.00675 3.13203 D31 -3.12031 -0.00010 -0.00596 -0.00020 -0.00617 -3.12648 D32 -0.01646 0.00005 0.00726 -0.00007 0.00719 -0.00927 D33 -0.01911 0.00010 0.00698 0.00033 0.00732 -0.01179 D34 3.11693 0.00011 0.00764 0.00121 0.00886 3.12579 D35 -3.13120 -0.00002 -0.00334 0.00023 -0.00312 -3.13433 D36 0.00484 -0.00001 -0.00268 0.00110 -0.00158 0.00326 D37 -3.11505 -0.00012 -0.00853 -0.00117 -0.00968 -3.12473 D38 0.05602 -0.00017 -0.01199 -0.00392 -0.01589 0.04013 D39 -0.00590 0.00000 0.00285 -0.00105 0.00180 -0.00410 D40 -3.11802 -0.00004 -0.00061 -0.00380 -0.00441 -3.12243 D41 3.13402 0.00002 0.00204 0.00026 0.00231 3.13633 D42 -0.00164 0.00001 0.00133 -0.00067 0.00067 -0.00098 D43 -0.00242 -0.00001 0.00062 -0.00004 0.00057 -0.00185 D44 3.13904 0.00001 0.00153 -0.00026 0.00128 3.14032 D45 0.00542 0.00000 -0.00226 0.00072 -0.00155 0.00387 D46 3.11717 0.00004 0.00123 0.00349 0.00473 3.12190 D47 -3.13604 -0.00002 -0.00315 0.00092 -0.00223 -3.13827 D48 -0.02429 0.00002 0.00034 0.00369 0.00404 -0.02025 D49 -3.06462 0.00003 0.01324 -0.00512 0.00813 -3.05650 D50 -0.96600 0.00003 0.01362 -0.00522 0.00840 -0.95760 D51 1.12202 0.00000 0.01287 -0.00555 0.00732 1.12934 D52 0.11281 -0.00002 0.00904 -0.00845 0.00058 0.11339 D53 2.21143 -0.00002 0.00941 -0.00856 0.00085 2.21228 D54 -1.98373 -0.00005 0.00866 -0.00888 -0.00023 -1.98396 Item Value Threshold Converged? Maximum Force 0.000268 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.055894 0.001800 NO RMS Displacement 0.009899 0.001200 NO Predicted change in Energy=-3.725594D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030202 -0.061192 0.003804 2 7 0 0.005675 0.001575 1.464410 3 6 0 1.216601 -0.083005 2.145396 4 7 0 1.168965 -0.022477 3.551714 5 6 0 0.011706 0.118448 4.358205 6 6 0 -1.169588 0.208395 3.551351 7 6 0 -1.166400 0.145340 2.170996 8 7 0 -2.421761 0.236476 1.657365 9 6 0 -3.192628 0.354509 2.734971 10 7 0 -2.505101 0.341843 3.903892 11 6 0 -3.040358 0.472769 5.253109 12 1 0 -4.130875 0.470960 5.194014 13 1 0 -2.699638 -0.359359 5.871779 14 1 0 -2.697910 1.405097 5.709132 15 1 0 -4.270052 0.452448 2.711115 16 8 0 0.059510 0.154016 5.585278 17 6 0 2.469027 -0.122349 4.222162 18 1 0 2.285156 -0.064792 5.293214 19 1 0 2.950653 -1.068798 3.964935 20 1 0 3.119775 0.693695 3.898846 21 8 0 2.276811 -0.206044 1.549040 22 1 0 -1.000508 -0.021230 -0.346839 23 1 0 0.599115 0.780405 -0.400409 24 1 0 0.507025 -0.988941 -0.321390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.462160 0.000000 3 C 2.448354 1.391847 0.000000 4 N 3.726385 2.389699 1.408425 0.000000 5 C 4.358145 2.896161 2.527623 1.417582 0.000000 6 C 3.754633 2.404026 2.784874 2.349922 1.433374 7 C 2.484197 1.376115 2.394053 2.718175 2.484460 8 N 2.972372 2.446397 3.684823 4.068038 3.637338 9 C 4.244846 3.459484 4.469935 4.453390 3.599774 10 N 4.669142 3.517223 4.138100 3.708844 2.567221 11 C 6.104806 4.884115 5.299855 4.567102 3.200233 12 H 6.673532 5.589393 6.180327 5.570362 4.240733 13 H 6.478740 5.184004 5.412876 4.523526 3.141750 14 H 6.491792 5.224645 5.498914 4.652434 3.289755 15 H 5.107401 4.476539 5.541670 5.524045 4.599773 16 O 5.585699 4.124038 3.637008 2.323236 1.228518 17 C 4.873003 3.699818 2.425505 1.466163 2.472836 18 H 5.750017 4.456476 3.324289 2.068936 2.465034 19 H 5.023432 4.008892 2.699897 2.107119 3.193998 20 H 5.028585 4.012870 2.701836 2.106908 3.194059 21 O 2.730566 2.282176 1.222630 2.296023 3.623176 22 H 1.089454 2.072088 3.336259 4.461539 4.814720 23 H 1.093314 2.106252 2.758240 4.072913 4.840211 24 H 1.092625 2.102749 2.721994 4.046375 4.834280 6 7 8 9 10 6 C 0.000000 7 C 1.381798 0.000000 8 N 2.270663 1.359432 0.000000 9 C 2.186439 2.113627 1.330188 0.000000 10 N 1.387692 2.198560 2.250540 1.356182 0.000000 11 C 2.542765 3.621926 3.656210 2.525508 1.457404 12 H 3.396542 4.246502 3.934963 2.634533 2.079477 13 H 2.836862 4.037492 4.265386 3.254568 2.098120 14 H 2.902392 4.055973 4.225961 3.192823 2.103943 15 H 3.221558 3.165233 2.138507 1.082129 2.133073 16 O 2.377077 3.627706 4.646720 4.329070 3.072388 17 C 3.714687 4.182734 5.534144 5.873114 5.005869 18 H 3.878656 4.658931 5.955269 6.060243 5.004212 19 H 4.333435 4.652147 5.990947 6.424835 5.635502 20 H 4.330693 4.653757 5.995157 6.427759 5.635872 21 O 4.007328 3.516532 4.720608 5.624537 5.358376 22 H 3.908606 2.528786 2.470467 3.800542 4.523753 23 H 4.367140 3.183154 3.695401 4.938553 5.324988 24 H 4.386658 3.209194 3.740977 4.983335 5.356949 11 12 13 14 15 11 C 0.000000 12 H 1.092118 0.000000 13 H 1.091458 1.788081 0.000000 14 H 1.092915 1.786434 1.771938 0.000000 15 H 2.823879 2.486865 3.621468 3.516713 0.000000 16 O 3.133867 4.220529 2.821088 3.030496 5.205284 17 C 5.636518 6.697403 5.430701 5.589401 6.930284 18 H 5.352727 6.439125 5.026896 5.211959 7.064384 19 H 6.318863 7.350477 6.005426 6.408482 7.484973 20 H 6.311107 7.368785 6.234337 6.134223 7.488554 21 O 6.515612 7.402878 6.593529 6.682065 6.681725 22 H 5.980338 6.382985 6.455431 6.449059 4.501708 23 H 6.730726 7.332539 7.177826 6.970445 5.787739 24 H 6.767242 7.352626 7.002457 7.236727 5.839020 16 17 18 19 20 16 O 0.000000 17 C 2.782128 0.000000 18 H 2.255367 1.088243 0.000000 19 H 3.532632 1.092654 1.793108 0.000000 20 H 3.535609 1.092673 1.793363 1.771821 0.000000 21 O 4.619230 2.681330 3.746846 2.652349 2.653621 22 H 6.028628 5.737915 6.527456 5.941420 5.959336 23 H 6.042515 5.067514 5.997869 5.292023 4.984459 24 H 6.032855 5.024370 5.961507 4.934600 5.241003 21 22 23 24 21 O 0.000000 22 H 3.790691 0.000000 23 H 2.754650 1.790051 0.000000 24 H 2.691390 1.791583 1.773502 0.000000 Stoichiometry C8H10N4O2 Framework group C1[X(C8H10N4O2)] Deg. of freedom 66 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 1.619897 2.602570 0.000619 2 7 0 1.012574 1.272506 -0.000137 3 6 0 1.856461 0.165674 0.003747 4 7 0 1.249789 -1.105390 0.000806 5 6 0 -0.140056 -1.384405 -0.003828 6 6 0 -0.907631 -0.173911 0.005714 7 6 0 -0.351522 1.091034 0.000791 8 7 0 -1.302902 2.062042 -0.007812 9 6 0 -2.445212 1.380481 -0.009374 10 7 0 -2.279550 0.034463 -0.004581 11 6 0 -3.315825 -0.990063 0.018010 12 1 0 -4.287077 -0.501648 -0.086115 13 1 0 -3.162836 -1.693292 -0.802566 14 1 0 -3.281635 -1.544672 0.959128 15 1 0 -3.428920 1.831363 -0.014508 16 8 0 -0.586070 -2.529047 -0.014958 17 6 0 2.180765 -2.238047 -0.001515 18 1 0 1.582881 -3.147323 -0.006542 19 1 0 2.821109 -2.193915 -0.885768 20 1 0 2.816989 -2.200520 0.886035 21 8 0 3.072687 0.290572 0.008093 22 1 0 0.814278 3.334615 -0.044077 23 1 0 2.210823 2.746890 0.909087 24 1 0 2.280815 2.710962 -0.862669 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0604957 0.7019375 0.4257607 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 927.2528735121 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 230 RedAO= T EigKep= 7.20D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/254260/Gau-26211.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000054 -0.000113 -0.000017 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -680.376963861 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0092 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 0.000004428 0.000031933 0.000018524 2 7 -0.000137371 -0.000011163 -0.000058731 3 6 0.000084602 0.000066441 0.000194157 4 7 0.000136066 -0.000051498 -0.000231064 5 6 -0.000214832 0.000113943 0.000165745 6 6 0.000059997 -0.000351791 -0.000034175 7 6 0.000390377 0.000048603 0.000190469 8 7 -0.000399964 0.000031311 -0.000010232 9 6 0.000150370 -0.000012089 -0.000164541 10 7 -0.000188474 0.000169896 0.000059202 11 6 0.000174732 -0.000076706 -0.000039949 12 1 0.000024747 -0.000008322 -0.000052891 13 1 -0.000059999 0.000015288 0.000023869 14 1 -0.000000361 0.000012185 0.000064389 15 1 -0.000008253 -0.000005797 0.000002896 16 8 0.000055738 0.000058640 -0.000130465 17 6 -0.000034004 0.000002876 -0.000003608 18 1 0.000024047 0.000007156 0.000035347 19 1 -0.000009564 -0.000011442 0.000019032 20 1 -0.000004564 0.000004743 0.000019010 21 8 -0.000039652 -0.000010326 -0.000046151 22 1 -0.000004265 0.000006804 -0.000009725 23 1 0.000019796 -0.000011428 0.000007853 24 1 -0.000023596 -0.000019257 -0.000018961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399964 RMS 0.000112814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000298760 RMS 0.000050357 Search for a local minimum. Step number 19 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 DE= -1.05D-05 DEPred=-3.73D-06 R= 2.81D+00 TightC=F SS= 1.41D+00 RLast= 7.81D-02 DXNew= 2.7256D+00 2.3420D-01 Trust test= 2.81D+00 RLast= 7.81D-02 DXMaxT set to 1.62D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00022 0.00087 0.00608 0.00751 0.01058 Eigenvalues --- 0.01436 0.01479 0.01619 0.01842 0.02447 Eigenvalues --- 0.02738 0.02851 0.03595 0.04731 0.05496 Eigenvalues --- 0.07605 0.07658 0.07778 0.07785 0.07815 Eigenvalues --- 0.07865 0.15696 0.15820 0.15926 0.15995 Eigenvalues --- 0.16001 0.16031 0.16077 0.16107 0.16480 Eigenvalues --- 0.16822 0.22893 0.23924 0.24749 0.25000 Eigenvalues --- 0.25010 0.25074 0.25165 0.25561 0.26236 Eigenvalues --- 0.29054 0.32007 0.32032 0.32064 0.32144 Eigenvalues --- 0.32157 0.32166 0.32268 0.32339 0.32861 Eigenvalues --- 0.33331 0.37655 0.38335 0.39805 0.40498 Eigenvalues --- 0.41944 0.45221 0.46343 0.46848 0.47058 Eigenvalues --- 0.52670 0.55689 0.65259 0.74037 0.99983 Eigenvalues --- 1.01398 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-9.16699572D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.22643 1.40085 -2.28001 0.00842 0.64430 Iteration 1 RMS(Cart)= 0.01517754 RMS(Int)= 0.00029489 Iteration 2 RMS(Cart)= 0.00030649 RMS(Int)= 0.00000952 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000952 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76308 0.00000 0.00016 -0.00010 0.00006 2.76314 R2 2.05877 0.00001 0.00006 -0.00006 0.00000 2.05877 R3 2.06606 0.00000 0.00009 -0.00007 0.00002 2.06609 R4 2.06476 0.00001 0.00001 -0.00004 -0.00003 2.06474 R5 2.63021 0.00008 -0.00032 0.00029 -0.00004 2.63017 R6 2.60048 -0.00007 0.00027 -0.00026 0.00001 2.60049 R7 2.66154 -0.00009 0.00049 -0.00038 0.00011 2.66164 R8 2.31044 -0.00001 0.00001 -0.00001 0.00000 2.31044 R9 2.67884 0.00012 -0.00074 0.00072 -0.00002 2.67882 R10 2.77065 0.00001 0.00032 -0.00026 0.00007 2.77071 R11 2.70868 -0.00008 0.00014 -0.00020 -0.00005 2.70863 R12 2.32156 -0.00013 -0.00028 0.00011 -0.00017 2.32139 R13 2.61122 -0.00008 -0.00038 0.00007 -0.00030 2.61092 R14 2.62236 0.00004 -0.00019 0.00014 -0.00004 2.62232 R15 2.56895 0.00030 -0.00026 0.00052 0.00025 2.56921 R16 2.51369 -0.00016 0.00044 -0.00030 0.00013 2.51382 R17 2.56281 0.00004 -0.00028 0.00018 -0.00009 2.56272 R18 2.04493 0.00001 0.00002 -0.00004 -0.00002 2.04491 R19 2.75410 -0.00006 -0.00035 0.00006 -0.00030 2.75380 R20 2.06380 -0.00002 0.00009 -0.00015 -0.00007 2.06374 R21 2.06256 -0.00002 0.00041 0.00013 0.00054 2.06310 R22 2.06531 0.00004 -0.00035 -0.00017 -0.00052 2.06479 R23 2.05648 0.00003 0.00009 -0.00004 0.00005 2.05653 R24 2.06482 0.00000 0.00026 -0.00006 0.00019 2.06501 R25 2.06485 -0.00001 -0.00013 -0.00011 -0.00024 2.06461 A1 1.87975 0.00001 0.00004 -0.00004 0.00000 1.87976 A2 1.92304 -0.00001 0.00001 0.00000 0.00000 1.92304 A3 1.91886 0.00002 -0.00013 0.00012 -0.00001 1.91885 A4 1.92311 0.00001 -0.00013 0.00002 -0.00011 1.92300 A5 1.92647 -0.00002 0.00022 -0.00012 0.00010 1.92657 A6 1.89282 0.00000 -0.00001 0.00002 0.00002 1.89284 A7 2.06184 0.00000 0.00002 0.00000 0.00002 2.06186 A8 2.13139 0.00001 -0.00004 0.00001 -0.00003 2.13136 A9 2.08995 -0.00002 0.00002 -0.00001 0.00001 2.08995 A10 2.04485 -0.00001 0.00016 -0.00012 0.00002 2.04488 A11 2.11988 -0.00006 0.00019 -0.00030 -0.00010 2.11978 A12 2.11845 0.00007 -0.00034 0.00042 0.00008 2.11853 A13 2.21424 -0.00002 -0.00017 0.00012 -0.00006 2.21418 A14 2.00830 0.00011 0.00041 -0.00011 0.00030 2.00860 A15 2.06064 -0.00009 -0.00024 -0.00001 -0.00025 2.06039 A16 1.93776 0.00000 0.00006 -0.00014 -0.00008 1.93768 A17 2.14048 -0.00006 0.00012 0.00013 0.00024 2.14072 A18 2.20495 0.00006 -0.00018 0.00001 -0.00017 2.20478 A19 2.16223 0.00000 0.00031 -0.00004 0.00025 2.16248 A20 2.28654 -0.00001 -0.00020 0.00001 -0.00023 2.28630 A21 1.83422 0.00001 0.00012 0.00004 0.00015 1.83437 A22 2.11725 0.00005 -0.00027 0.00019 -0.00007 2.11718 A23 2.21371 -0.00001 0.00020 -0.00010 0.00009 2.21379 A24 1.95222 -0.00003 0.00008 -0.00009 -0.00001 1.95221 A25 1.80803 -0.00003 -0.00008 -0.00006 -0.00014 1.80789 A26 1.98628 0.00005 -0.00015 0.00020 0.00006 1.98635 A27 2.17386 -0.00002 -0.00050 0.00024 -0.00026 2.17360 A28 2.12304 -0.00003 0.00064 -0.00044 0.00020 2.12324 A29 1.84401 0.00001 0.00005 -0.00009 -0.00005 1.84395 A30 2.21091 -0.00006 -0.00039 -0.00003 -0.00047 2.21044 A31 2.22801 0.00005 0.00060 0.00016 0.00071 2.22871 A32 1.89282 -0.00012 -0.00026 -0.00057 -0.00083 1.89199 A33 1.91943 0.00008 0.00137 0.00074 0.00211 1.92154 A34 1.92606 0.00009 -0.00079 0.00017 -0.00061 1.92544 A35 1.91890 -0.00001 -0.00077 -0.00036 -0.00114 1.91777 A36 1.91438 0.00001 0.00076 0.00008 0.00083 1.91522 A37 1.89236 -0.00004 -0.00031 -0.00005 -0.00036 1.89200 A38 1.87196 0.00003 -0.00018 0.00034 0.00015 1.87211 A39 1.92006 0.00000 0.00073 -0.00027 0.00046 1.92052 A40 1.91974 0.00001 -0.00049 -0.00010 -0.00059 1.91915 A41 1.93049 -0.00002 -0.00034 -0.00030 -0.00064 1.92985 A42 1.93087 -0.00003 0.00033 0.00010 0.00043 1.93130 A43 1.89097 0.00001 -0.00004 0.00022 0.00018 1.89115 D1 3.10179 0.00002 -0.00301 0.00190 -0.00111 3.10068 D2 -0.04437 0.00001 -0.00083 0.00094 0.00011 -0.04425 D3 -1.08326 0.00002 -0.00314 0.00190 -0.00124 -1.08450 D4 2.05377 0.00002 -0.00096 0.00095 -0.00001 2.05376 D5 1.00201 0.00003 -0.00323 0.00200 -0.00123 1.00078 D6 -2.14415 0.00002 -0.00105 0.00104 0.00000 -2.14415 D7 -3.13989 -0.00002 -0.00297 -0.00027 -0.00324 3.14005 D8 0.00038 -0.00001 -0.00168 -0.00034 -0.00202 -0.00164 D9 0.00615 -0.00001 -0.00510 0.00066 -0.00443 0.00172 D10 -3.13676 0.00000 -0.00380 0.00059 -0.00321 -3.13997 D11 -3.13680 0.00000 -0.00302 0.00056 -0.00247 -3.13926 D12 0.00945 0.00000 -0.00380 -0.00044 -0.00424 0.00521 D13 0.00016 -0.00001 -0.00081 -0.00042 -0.00122 -0.00106 D14 -3.13678 -0.00001 -0.00158 -0.00141 -0.00300 -3.13978 D15 -0.00169 0.00001 0.00503 -0.00120 0.00383 0.00214 D16 3.13661 0.00002 0.00287 0.00017 0.00303 3.13965 D17 3.14122 0.00000 0.00374 -0.00113 0.00261 -3.13936 D18 -0.00366 0.00001 0.00157 0.00024 0.00181 -0.00185 D19 -0.00823 0.00002 0.00105 0.00128 0.00233 -0.00590 D20 3.13309 0.00004 0.00180 0.00088 0.00267 3.13576 D21 3.13674 0.00001 0.00327 -0.00012 0.00315 3.13989 D22 -0.00513 0.00003 0.00403 -0.00053 0.00349 -0.00164 D23 -3.13881 -0.00001 -0.01052 -0.00210 -0.01261 3.13176 D24 -1.03820 -0.00002 -0.01062 -0.00241 -0.01303 -1.05122 D25 1.04347 0.00000 -0.01052 -0.00236 -0.01288 1.03059 D26 -0.00020 0.00000 -0.01248 -0.00085 -0.01333 -0.01353 D27 2.10041 -0.00001 -0.01258 -0.00116 -0.01375 2.08667 D28 -2.10111 0.00001 -0.01248 -0.00112 -0.01360 -2.11471 D29 0.01482 -0.00005 -0.00741 -0.00095 -0.00837 0.00645 D30 3.13203 0.00003 0.00678 -0.00033 0.00645 3.13848 D31 -3.12648 -0.00007 -0.00820 -0.00052 -0.00873 -3.13521 D32 -0.00927 0.00001 0.00599 0.00010 0.00609 -0.00318 D33 -0.01179 0.00005 0.00772 0.00060 0.00833 -0.00347 D34 3.12579 0.00005 0.00838 0.00146 0.00985 3.13565 D35 -3.13433 -0.00001 -0.00337 0.00012 -0.00326 -3.13759 D36 0.00326 -0.00002 -0.00270 0.00097 -0.00173 0.00152 D37 -3.12473 -0.00006 -0.00925 -0.00137 -0.01062 -3.13534 D38 0.04013 -0.00007 -0.01793 -0.00325 -0.02116 0.01897 D39 -0.00410 0.00001 0.00297 -0.00084 0.00213 -0.00197 D40 -3.12243 0.00000 -0.00571 -0.00272 -0.00841 -3.13084 D41 3.13633 0.00001 0.00196 0.00024 0.00220 3.13853 D42 -0.00098 0.00001 0.00125 -0.00068 0.00057 -0.00041 D43 -0.00185 -0.00001 0.00079 0.00011 0.00090 -0.00095 D44 3.14032 0.00000 0.00081 0.00012 0.00094 3.14126 D45 0.00387 0.00000 -0.00245 0.00048 -0.00197 0.00190 D46 3.12190 0.00001 0.00631 0.00238 0.00870 3.13059 D47 -3.13827 -0.00001 -0.00248 0.00046 -0.00202 -3.14029 D48 -0.02025 0.00000 0.00628 0.00236 0.00865 -0.01160 D49 -3.05650 0.00000 -0.02827 -0.00611 -0.03439 -3.09089 D50 -0.95760 -0.00004 -0.02856 -0.00647 -0.03502 -0.99263 D51 1.12934 0.00001 -0.02857 -0.00596 -0.03452 1.09482 D52 0.11339 -0.00001 -0.03880 -0.00839 -0.04720 0.06619 D53 2.21228 -0.00006 -0.03909 -0.00875 -0.04784 2.16445 D54 -1.98396 0.00000 -0.03910 -0.00823 -0.04734 -2.03129 Item Value Threshold Converged? Maximum Force 0.000299 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.067447 0.001800 NO RMS Displacement 0.015180 0.001200 NO Predicted change in Energy=-6.574388D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029978 -0.063340 0.003675 2 7 0 0.005497 0.000353 1.464275 3 6 0 1.216315 -0.084811 2.145339 4 7 0 1.169102 -0.019327 3.551505 5 6 0 0.011903 0.122853 4.357842 6 6 0 -1.169981 0.205146 3.551084 7 6 0 -1.166623 0.144117 2.170797 8 7 0 -2.421768 0.239042 1.656972 9 6 0 -3.192410 0.358077 2.734712 10 7 0 -2.504966 0.343601 3.903605 11 6 0 -3.040076 0.464906 5.253610 12 1 0 -4.129544 0.505976 5.190239 13 1 0 -2.735329 -0.392820 5.856390 14 1 0 -2.663781 1.372985 5.730740 15 1 0 -4.269636 0.458023 2.710661 16 8 0 0.059999 0.165652 5.584581 17 6 0 2.469273 -0.116000 4.222285 18 1 0 2.286833 -0.041716 5.292578 19 1 0 2.946046 -1.068754 3.979253 20 1 0 3.123464 0.691782 3.885872 21 8 0 2.276181 -0.211197 1.549070 22 1 0 -1.000757 -0.023888 -0.346952 23 1 0 0.598539 0.778235 -0.401113 24 1 0 0.507143 -0.991104 -0.320929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.462193 0.000000 3 C 2.448383 1.391826 0.000000 4 N 3.726478 2.389747 1.408481 0.000000 5 C 4.358184 2.896166 2.527628 1.417570 0.000000 6 C 3.754476 2.403843 2.784708 2.349829 1.433346 7 C 2.484212 1.376120 2.394044 2.718212 2.484460 8 N 2.972521 2.446574 3.684974 4.068213 3.637439 9 C 4.244990 3.459565 4.469941 4.453355 3.599654 10 N 4.669153 3.517183 4.137991 3.708701 2.567040 11 C 6.104596 4.883686 5.299094 4.566051 3.199058 12 H 6.672794 5.589009 6.180506 5.571089 4.241609 13 H 6.481493 5.192051 5.429757 4.549349 3.171569 14 H 6.489888 5.216502 5.480457 4.623698 3.256833 15 H 5.107472 4.476573 5.541653 5.524016 4.599688 16 O 5.585683 4.123981 3.637057 2.323300 1.228427 17 C 4.873357 3.700047 2.425816 1.466199 2.472670 18 H 5.750335 4.456699 3.324602 2.069096 2.464978 19 H 5.031852 4.014341 2.706170 2.107557 3.189428 20 H 5.021088 4.007982 2.696251 2.106421 3.198163 21 O 2.730483 2.282093 1.222631 2.296124 3.623223 22 H 1.089454 2.072119 3.336260 4.461645 4.814780 23 H 1.093327 2.106293 2.758788 4.072448 4.839558 24 H 1.092611 2.102757 2.721538 4.047009 4.834984 6 7 8 9 10 6 C 0.000000 7 C 1.381639 0.000000 8 N 2.270635 1.359565 0.000000 9 C 2.186338 2.113669 1.330257 0.000000 10 N 1.387669 2.198540 2.250603 1.356134 0.000000 11 C 2.542307 3.621667 3.656382 2.525761 1.457248 12 H 3.396519 4.245807 3.933412 2.632434 2.078713 13 H 2.849968 4.041379 4.258249 3.243092 2.099704 14 H 2.888977 4.052752 4.235563 3.207129 2.103159 15 H 3.221509 3.165230 2.138418 1.082120 2.133136 16 O 2.376873 3.627532 4.646577 4.328620 3.071872 17 C 3.714541 4.182823 5.534363 5.873013 5.005582 18 H 3.878570 4.659013 5.955450 6.060084 5.003904 19 H 4.329876 4.653559 5.993059 6.423813 5.631519 20 H 4.333886 4.652554 5.993544 6.428592 5.639217 21 O 4.007172 3.516488 4.720708 5.624528 5.358265 22 H 3.908423 2.528793 2.470650 3.800775 4.523817 23 H 4.367602 3.183178 3.694414 4.937735 5.324588 24 H 4.385914 3.209193 3.742175 4.984368 5.357324 11 12 13 14 15 11 C 0.000000 12 H 1.092082 0.000000 13 H 1.091746 1.787576 0.000000 14 H 1.092638 1.786703 1.771716 0.000000 15 H 2.824617 2.483996 3.601895 3.540736 0.000000 16 O 3.132022 4.221800 2.863500 2.982950 5.204867 17 C 5.635070 6.698371 5.462126 5.553445 6.930182 18 H 5.351087 6.440522 5.065893 5.167392 7.064228 19 H 6.309497 7.349165 6.021508 6.363957 7.483746 20 H 6.317547 7.371704 6.275728 6.112264 7.489572 21 O 6.514854 7.403091 6.610691 6.663274 6.681682 22 H 5.980304 6.382048 6.451845 6.454087 4.501867 23 H 6.731536 7.327489 7.186264 6.971089 5.786605 24 H 6.765960 7.356160 7.002203 7.229549 5.840216 16 17 18 19 20 16 O 0.000000 17 C 2.782046 0.000000 18 H 2.255450 1.088269 0.000000 19 H 3.525635 1.092756 1.792816 0.000000 20 H 3.542208 1.092544 1.793542 1.771915 0.000000 21 O 4.619397 2.681870 3.747358 2.662689 2.644599 22 H 6.028616 5.738251 6.527853 5.948533 5.952998 23 H 6.041011 5.067062 5.995062 5.301864 4.976039 24 H 6.034325 5.025590 5.964905 4.944274 5.232057 21 22 23 24 21 O 0.000000 22 H 3.790555 0.000000 23 H 2.756206 1.789995 0.000000 24 H 2.689729 1.791633 1.773512 0.000000 Stoichiometry C8H10N4O2 Framework group C1[X(C8H10N4O2)] Deg. of freedom 66 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 1.620522 2.602322 0.001060 2 7 0 1.012881 1.272368 -0.000499 3 6 0 1.856478 0.165335 0.001124 4 7 0 1.249478 -1.105638 0.001509 5 6 0 -0.140438 -1.384253 -0.002012 6 6 0 -0.907544 -0.173462 0.001654 7 6 0 -0.351267 1.091244 0.000407 8 7 0 -1.302577 2.062542 -0.002901 9 6 0 -2.444976 1.380997 -0.004195 10 7 0 -2.279458 0.035002 -0.003091 11 6 0 -3.315106 -0.990116 0.008677 12 1 0 -4.288110 -0.497915 -0.051684 13 1 0 -3.186241 -1.663303 -0.841101 14 1 0 -3.255819 -1.578844 0.927232 15 1 0 -3.428547 1.832181 -0.006519 16 8 0 -0.587040 -2.528609 -0.007411 17 6 0 2.179861 -2.238830 0.000649 18 1 0 1.581650 -3.147873 0.011275 19 1 0 2.810673 -2.204685 -0.890993 20 1 0 2.825435 -2.192001 0.880816 21 8 0 3.072731 0.290045 0.002069 22 1 0 0.815066 3.334585 -0.043002 23 1 0 2.211540 2.745940 0.909595 24 1 0 2.281396 2.711094 -0.862198 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0604128 0.7020601 0.4257848 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 927.2667546216 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 230 RedAO= T EigKep= 7.19D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/254260/Gau-26211.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000154 -0.000151 0.000104 Ang= -0.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -680.376969925 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0092 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 0.000007073 0.000030181 0.000035741 2 7 -0.000174846 -0.000037763 -0.000084007 3 6 0.000122784 0.000096712 0.000212828 4 7 0.000145366 -0.000119151 -0.000194627 5 6 -0.000266115 0.000052713 0.000051749 6 6 0.000079227 -0.000080035 0.000032638 7 6 0.000321126 0.000014963 0.000061758 8 7 -0.000339384 0.000016140 0.000101428 9 6 0.000118190 -0.000039470 -0.000259326 10 7 -0.000019763 0.000060528 0.000105069 11 6 0.000030918 -0.000001593 -0.000017022 12 1 -0.000010112 0.000000546 -0.000004899 13 1 -0.000023719 -0.000015830 -0.000007419 14 1 -0.000001611 0.000007942 0.000004374 15 1 -0.000014020 0.000001973 0.000030376 16 8 0.000070787 0.000020149 -0.000029960 17 6 -0.000039301 0.000017548 -0.000037810 18 1 0.000003568 -0.000007406 0.000013062 19 1 0.000008738 -0.000003959 0.000003344 20 1 0.000013194 0.000008573 0.000016586 21 8 -0.000023070 0.000006915 -0.000016773 22 1 -0.000004879 0.000010527 -0.000008396 23 1 0.000019820 -0.000016766 0.000009204 24 1 -0.000023971 -0.000023437 -0.000017916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000339384 RMS 0.000092960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000219693 RMS 0.000041230 Search for a local minimum. Step number 20 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 DE= -6.06D-06 DEPred=-6.57D-06 R= 9.22D-01 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 2.7256D+00 3.3906D-01 Trust test= 9.22D-01 RLast= 1.13D-01 DXMaxT set to 1.62D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00031 0.00076 0.00464 0.00751 0.01092 Eigenvalues --- 0.01372 0.01497 0.01604 0.01829 0.02430 Eigenvalues --- 0.02739 0.02843 0.03598 0.04720 0.05491 Eigenvalues --- 0.07601 0.07658 0.07765 0.07786 0.07811 Eigenvalues --- 0.07853 0.15705 0.15804 0.15917 0.15993 Eigenvalues --- 0.16008 0.16017 0.16065 0.16105 0.16443 Eigenvalues --- 0.16906 0.22631 0.23918 0.24751 0.25001 Eigenvalues --- 0.25011 0.25116 0.25253 0.25570 0.25979 Eigenvalues --- 0.28969 0.32002 0.32029 0.32067 0.32141 Eigenvalues --- 0.32165 0.32169 0.32275 0.32339 0.32823 Eigenvalues --- 0.33332 0.37624 0.38315 0.39778 0.40360 Eigenvalues --- 0.41967 0.45242 0.46357 0.46628 0.47075 Eigenvalues --- 0.52833 0.55501 0.64958 0.73088 0.99985 Eigenvalues --- 1.01400 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-3.58246365D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.26094 -0.38174 0.28204 -0.33569 0.17446 Iteration 1 RMS(Cart)= 0.00448354 RMS(Int)= 0.00002918 Iteration 2 RMS(Cart)= 0.00003017 RMS(Int)= 0.00000176 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76314 -0.00002 0.00000 -0.00005 -0.00005 2.76310 R2 2.05877 0.00001 0.00001 0.00001 0.00003 2.05880 R3 2.06609 -0.00001 0.00004 -0.00003 0.00002 2.06610 R4 2.06474 0.00002 -0.00003 0.00005 0.00002 2.06476 R5 2.63017 0.00011 0.00006 0.00021 0.00026 2.63043 R6 2.60049 -0.00006 -0.00002 -0.00013 -0.00015 2.60034 R7 2.66164 -0.00013 -0.00002 -0.00032 -0.00033 2.66131 R8 2.31044 -0.00001 0.00000 -0.00002 -0.00002 2.31042 R9 2.67882 0.00015 0.00003 0.00034 0.00037 2.67919 R10 2.77071 -0.00001 0.00002 -0.00004 -0.00003 2.77069 R11 2.70863 -0.00008 -0.00009 -0.00011 -0.00020 2.70843 R12 2.32139 -0.00003 -0.00009 0.00001 -0.00008 2.32131 R13 2.61092 0.00000 -0.00013 0.00006 -0.00007 2.61085 R14 2.62232 0.00005 0.00000 0.00012 0.00012 2.62243 R15 2.56921 0.00022 0.00013 0.00021 0.00035 2.56955 R16 2.51382 -0.00021 -0.00004 -0.00024 -0.00028 2.51354 R17 2.56272 0.00007 -0.00001 0.00008 0.00007 2.56279 R18 2.04491 0.00001 0.00001 0.00004 0.00005 2.04496 R19 2.75380 -0.00003 -0.00016 -0.00001 -0.00017 2.75363 R20 2.06374 0.00001 0.00000 0.00006 0.00006 2.06380 R21 2.06310 0.00000 0.00014 0.00008 0.00021 2.06331 R22 2.06479 0.00001 -0.00011 -0.00006 -0.00017 2.06462 R23 2.05653 0.00001 0.00005 -0.00001 0.00003 2.05656 R24 2.06501 0.00001 -0.00002 0.00006 0.00004 2.06505 R25 2.06461 0.00001 0.00000 0.00002 0.00002 2.06463 A1 1.87976 0.00001 0.00004 0.00003 0.00007 1.87983 A2 1.92304 -0.00001 0.00009 -0.00008 0.00001 1.92305 A3 1.91885 0.00002 -0.00009 0.00010 0.00001 1.91886 A4 1.92300 0.00001 -0.00010 0.00007 -0.00003 1.92297 A5 1.92657 -0.00002 0.00006 -0.00012 -0.00006 1.92651 A6 1.89284 0.00000 0.00001 -0.00001 0.00000 1.89284 A7 2.06186 0.00000 0.00002 0.00000 0.00003 2.06189 A8 2.13136 0.00002 -0.00001 0.00006 0.00004 2.13141 A9 2.08995 -0.00002 -0.00002 -0.00006 -0.00008 2.08988 A10 2.04488 -0.00001 -0.00001 -0.00001 -0.00002 2.04486 A11 2.11978 -0.00002 -0.00010 0.00003 -0.00007 2.11971 A12 2.11853 0.00003 0.00011 -0.00002 0.00009 2.11862 A13 2.21418 0.00000 -0.00004 0.00001 -0.00002 2.21416 A14 2.00860 0.00003 0.00028 -0.00016 0.00012 2.00873 A15 2.06039 -0.00002 -0.00025 0.00015 -0.00010 2.06030 A16 1.93768 0.00001 0.00002 0.00003 0.00005 1.93773 A17 2.14072 -0.00008 -0.00007 -0.00020 -0.00027 2.14045 A18 2.20478 0.00008 0.00005 0.00017 0.00022 2.20500 A19 2.16248 -0.00002 0.00004 -0.00013 -0.00009 2.16239 A20 2.28630 0.00004 -0.00008 0.00014 0.00005 2.28635 A21 1.83437 -0.00002 0.00008 -0.00001 0.00007 1.83444 A22 2.11718 0.00005 0.00002 0.00016 0.00017 2.11735 A23 2.21379 0.00000 0.00003 -0.00007 -0.00004 2.21375 A24 1.95221 -0.00004 -0.00004 -0.00009 -0.00013 1.95208 A25 1.80789 0.00001 -0.00002 0.00007 0.00004 1.80794 A26 1.98635 0.00004 0.00004 0.00004 0.00008 1.98643 A27 2.17360 0.00001 -0.00007 0.00015 0.00008 2.17368 A28 2.12324 -0.00005 0.00003 -0.00019 -0.00016 2.12307 A29 1.84395 0.00000 -0.00005 -0.00001 -0.00006 1.84389 A30 2.21044 0.00004 -0.00013 0.00023 0.00010 2.21054 A31 2.22871 -0.00004 0.00021 -0.00020 0.00000 2.22871 A32 1.89199 -0.00002 -0.00026 0.00020 -0.00007 1.89192 A33 1.92154 0.00000 0.00057 -0.00006 0.00051 1.92205 A34 1.92544 0.00001 -0.00007 -0.00023 -0.00030 1.92514 A35 1.91777 -0.00001 -0.00035 -0.00012 -0.00047 1.91730 A36 1.91522 0.00000 0.00021 0.00003 0.00024 1.91546 A37 1.89200 0.00001 -0.00009 0.00017 0.00008 1.89208 A38 1.87211 0.00000 0.00009 -0.00009 0.00000 1.87212 A39 1.92052 0.00001 -0.00003 0.00010 0.00007 1.92059 A40 1.91915 0.00002 0.00004 0.00013 0.00016 1.91932 A41 1.92985 -0.00001 0.00001 -0.00015 -0.00014 1.92971 A42 1.93130 -0.00001 -0.00021 0.00006 -0.00015 1.93115 A43 1.89115 -0.00001 0.00010 -0.00005 0.00005 1.89120 D1 3.10068 0.00002 -0.00156 0.00256 0.00100 3.10168 D2 -0.04425 0.00001 -0.00212 0.00212 0.00000 -0.04425 D3 -1.08450 0.00003 -0.00161 0.00262 0.00101 -1.08349 D4 2.05376 0.00002 -0.00217 0.00218 0.00001 2.05377 D5 1.00078 0.00003 -0.00160 0.00262 0.00102 1.00180 D6 -2.14415 0.00002 -0.00217 0.00219 0.00002 -2.14413 D7 3.14005 0.00001 -0.00103 0.00034 -0.00069 3.13936 D8 -0.00164 0.00000 -0.00086 0.00008 -0.00078 -0.00242 D9 0.00172 0.00002 -0.00048 0.00076 0.00028 0.00199 D10 -3.13997 0.00001 -0.00030 0.00050 0.00019 -3.13978 D11 -3.13926 0.00000 0.00002 0.00010 0.00012 -3.13914 D12 0.00521 0.00001 -0.00027 0.00013 -0.00014 0.00507 D13 -0.00106 -0.00001 -0.00056 -0.00033 -0.00089 -0.00195 D14 -3.13978 0.00000 -0.00084 -0.00031 -0.00115 -3.14093 D15 0.00214 -0.00002 0.00005 -0.00106 -0.00101 0.00113 D16 3.13965 0.00000 0.00057 -0.00007 0.00050 3.14015 D17 -3.13936 -0.00001 -0.00013 -0.00080 -0.00093 -3.14028 D18 -0.00185 0.00001 0.00039 0.00019 0.00058 -0.00127 D19 -0.00590 0.00002 0.00127 0.00079 0.00206 -0.00384 D20 3.13576 0.00003 0.00153 0.00069 0.00222 3.13798 D21 3.13989 0.00000 0.00074 -0.00022 0.00051 3.14040 D22 -0.00164 0.00001 0.00099 -0.00032 0.00067 -0.00097 D23 3.13176 0.00000 0.00024 -0.00119 -0.00095 3.13082 D24 -1.05122 -0.00001 0.00029 -0.00136 -0.00107 -1.05230 D25 1.03059 0.00000 0.00043 -0.00129 -0.00086 1.02973 D26 -0.01353 0.00002 0.00072 -0.00029 0.00042 -0.01311 D27 2.08667 0.00001 0.00077 -0.00047 0.00030 2.08696 D28 -2.11471 0.00002 0.00090 -0.00039 0.00051 -2.11420 D29 0.00645 -0.00001 -0.00233 -0.00029 -0.00262 0.00383 D30 3.13848 0.00001 0.00142 0.00016 0.00157 3.14006 D31 -3.13521 -0.00002 -0.00260 -0.00018 -0.00278 -3.13799 D32 -0.00318 0.00000 0.00115 0.00026 0.00141 -0.00177 D33 -0.00347 0.00001 0.00213 0.00010 0.00223 -0.00123 D34 3.13565 0.00000 0.00238 0.00007 0.00245 3.13810 D35 -3.13759 -0.00001 -0.00080 -0.00025 -0.00105 -3.13863 D36 0.00152 -0.00002 -0.00055 -0.00027 -0.00082 0.00070 D37 -3.13534 0.00000 -0.00258 -0.00011 -0.00269 -3.13804 D38 0.01897 -0.00001 -0.00499 -0.00116 -0.00615 0.01282 D39 -0.00197 0.00001 0.00064 0.00027 0.00091 -0.00106 D40 -3.13084 0.00000 -0.00177 -0.00079 -0.00255 -3.13339 D41 3.13853 0.00000 0.00048 0.00014 0.00061 3.13915 D42 -0.00041 0.00001 0.00022 0.00016 0.00038 -0.00003 D43 -0.00095 0.00000 0.00023 0.00002 0.00025 -0.00070 D44 3.14126 0.00000 0.00016 -0.00009 0.00007 3.14133 D45 0.00190 -0.00001 -0.00057 -0.00019 -0.00075 0.00115 D46 3.13059 0.00000 0.00187 0.00088 0.00275 3.13335 D47 -3.14029 -0.00001 -0.00050 -0.00008 -0.00058 -3.14087 D48 -0.01160 0.00000 0.00193 0.00099 0.00293 -0.00867 D49 -3.09089 0.00000 -0.00899 -0.00209 -0.01108 -3.10197 D50 -0.99263 -0.00002 -0.00924 -0.00215 -0.01139 -1.00402 D51 1.09482 0.00001 -0.00904 -0.00211 -0.01115 1.08366 D52 0.06619 -0.00001 -0.01192 -0.00337 -0.01529 0.05090 D53 2.16445 -0.00003 -0.01217 -0.00343 -0.01560 2.14885 D54 -2.03129 0.00000 -0.01197 -0.00339 -0.01536 -2.04666 Item Value Threshold Converged? Maximum Force 0.000220 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.022780 0.001800 NO RMS Displacement 0.004484 0.001200 NO Predicted change in Energy=-7.988823D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029790 -0.064189 0.003722 2 7 0 0.005380 -0.000751 1.464309 3 6 0 1.216412 -0.085194 2.145368 4 7 0 1.169285 -0.019108 3.551332 5 6 0 0.012022 0.124186 4.357726 6 6 0 -1.170023 0.204177 3.551164 7 6 0 -1.166571 0.143235 2.170908 8 7 0 -2.421862 0.238797 1.657070 9 6 0 -3.192321 0.358582 2.734673 10 7 0 -2.504909 0.344328 3.903631 11 6 0 -3.040309 0.463261 5.253636 12 1 0 -4.129135 0.518031 5.189061 13 1 0 -2.747371 -0.402098 5.851549 14 1 0 -2.653427 1.363482 5.736942 15 1 0 -4.269519 0.459119 2.710705 16 8 0 0.060697 0.169710 5.584302 17 6 0 2.469510 -0.114349 4.222183 18 1 0 2.287079 -0.038735 5.292403 19 1 0 2.946690 -1.067272 3.980527 20 1 0 3.123454 0.693268 3.884852 21 8 0 2.276211 -0.211557 1.548994 22 1 0 -1.000935 -0.024362 -0.346938 23 1 0 0.598606 0.777283 -0.400944 24 1 0 0.506645 -0.992057 -0.321081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.462168 0.000000 3 C 2.448501 1.391966 0.000000 4 N 3.726394 2.389702 1.408305 0.000000 5 C 4.358113 2.896121 2.527632 1.417767 0.000000 6 C 3.754453 2.403857 2.784792 2.349940 1.433238 7 C 2.484150 1.376039 2.394043 2.718115 2.484274 8 N 2.972534 2.446639 3.685165 4.068302 3.637371 9 C 4.244859 3.459514 4.470027 4.453447 3.599591 10 N 4.669140 3.517232 4.138140 3.708895 2.567023 11 C 6.104532 4.883701 5.299227 4.566312 3.199117 12 H 6.672584 5.589019 6.180843 5.571708 4.242101 13 H 6.482583 5.194862 5.435787 4.558275 3.181624 14 H 6.489045 5.213998 5.474826 4.615363 3.246954 15 H 5.107413 4.476578 5.541780 5.524124 4.599615 16 O 5.585566 4.123889 3.636884 2.323272 1.228386 17 C 4.873414 3.700096 2.425751 1.466185 2.472755 18 H 5.750318 4.456669 3.324503 2.069101 2.464964 19 H 5.032838 4.014987 2.706686 2.107611 3.189691 20 H 5.020724 4.007876 2.696037 2.106535 3.198198 21 O 2.730566 2.282166 1.222621 2.296014 3.623293 22 H 1.089469 2.072159 3.336453 4.461658 4.814771 23 H 1.093335 2.106282 2.758488 4.071903 4.838962 24 H 1.092623 2.102753 2.722047 4.047382 4.835482 6 7 8 9 10 6 C 0.000000 7 C 1.381604 0.000000 8 N 2.270658 1.359749 0.000000 9 C 2.186364 2.113733 1.330107 0.000000 10 N 1.387730 2.198616 2.250570 1.356171 0.000000 11 C 2.542343 3.621674 3.656248 2.525716 1.457159 12 H 3.396698 4.245763 3.932901 2.631932 2.078609 13 H 2.854359 4.042701 4.255626 3.239063 2.100077 14 H 2.884806 4.051708 4.238383 3.211518 2.102799 15 H 3.221528 3.165352 2.138347 1.082145 2.133096 16 O 2.376870 3.627416 4.646614 4.328762 3.072048 17 C 3.714556 4.182722 5.534441 5.873047 5.005667 18 H 3.878463 4.658813 5.955401 6.060006 5.003856 19 H 4.329926 4.653919 5.993798 6.424381 5.631914 20 H 4.334108 4.652359 5.993336 6.428369 5.639200 21 O 4.007249 3.516447 4.720846 5.624565 5.358398 22 H 3.908455 2.528849 2.470695 3.800677 4.523848 23 H 4.367568 3.183126 3.694403 4.937462 5.324342 24 H 4.385939 3.209135 3.742223 4.984396 5.357570 11 12 13 14 15 11 C 0.000000 12 H 1.092114 0.000000 13 H 1.091859 1.787400 0.000000 14 H 1.092548 1.786806 1.771788 0.000000 15 H 2.824442 2.483028 3.594931 3.547920 0.000000 16 O 3.132371 4.222823 2.878129 2.968983 5.205006 17 C 5.635214 6.699020 5.472977 5.542830 6.930220 18 H 5.351128 6.441155 5.078421 5.154846 7.064135 19 H 6.309318 7.351261 6.030382 6.352549 7.484383 20 H 6.318104 7.371005 6.287630 6.103423 7.489292 21 O 6.514993 7.403435 6.616997 6.657401 6.681763 22 H 5.980239 6.381780 6.450888 6.455264 4.501842 23 H 6.731611 7.325770 7.188892 6.970867 5.786383 24 H 6.765818 7.357478 7.002715 7.227327 5.840323 16 17 18 19 20 16 O 0.000000 17 C 2.781805 0.000000 18 H 2.255091 1.088287 0.000000 19 H 3.525788 1.092777 1.792762 0.000000 20 H 3.541571 1.092556 1.793474 1.771976 0.000000 21 O 4.619262 2.681932 3.747413 2.663483 2.644383 22 H 6.028627 5.738376 6.527895 5.949652 5.952615 23 H 6.040006 5.066419 5.994250 5.302185 4.974933 24 H 6.035074 5.026376 5.965733 4.946039 5.232387 21 22 23 24 21 O 0.000000 22 H 3.790684 0.000000 23 H 2.755798 1.789996 0.000000 24 H 2.690302 1.791619 1.773527 0.000000 Stoichiometry C8H10N4O2 Framework group C1[X(C8H10N4O2)] Deg. of freedom 66 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 1.620165 2.602487 0.001413 2 7 0 1.012728 1.272469 -0.001119 3 6 0 1.856537 0.165422 0.000547 4 7 0 1.249736 -1.105450 0.000856 5 6 0 -0.140355 -1.384204 -0.001634 6 6 0 -0.907543 -0.173589 0.000468 7 6 0 -0.351305 1.091096 0.000008 8 7 0 -1.302887 2.062386 -0.002056 9 6 0 -2.445089 1.380801 -0.002896 10 7 0 -2.279539 0.034773 -0.002365 11 6 0 -3.315121 -0.990316 0.006493 12 1 0 -4.288538 -0.497336 -0.039780 13 1 0 -3.194304 -1.653818 -0.852183 14 1 0 -3.247692 -1.589435 0.917630 15 1 0 -3.428766 1.831818 -0.004308 16 8 0 -0.586558 -2.528680 -0.004890 17 6 0 2.180081 -2.238655 0.000707 18 1 0 1.581844 -3.147692 0.012175 19 1 0 2.810676 -2.205368 -0.891148 20 1 0 2.825867 -2.191341 0.880708 21 8 0 3.072758 0.290354 0.001504 22 1 0 0.814630 3.334737 -0.041798 23 1 0 2.211428 2.745417 0.909907 24 1 0 2.280779 2.712117 -0.861951 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0604270 0.7020361 0.4257775 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 927.2624688926 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 230 RedAO= T EigKep= 7.19D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/254260/Gau-26211.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000067 -0.000038 -0.000049 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -680.376971182 A.U. after 9 cycles NFock= 9 Conv=0.98D-08 -V/T= 2.0092 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 0.000009033 0.000022165 0.000014145 2 7 -0.000103889 -0.000016957 -0.000047862 3 6 0.000075184 0.000061745 0.000123640 4 7 0.000068227 -0.000083810 -0.000104783 5 6 -0.000120880 0.000043792 0.000044012 6 6 0.000036628 0.000011099 0.000030689 7 6 0.000152522 -0.000029794 0.000005646 8 7 -0.000174228 0.000015071 0.000041565 9 6 0.000062982 -0.000019424 -0.000150575 10 7 0.000012872 0.000007372 0.000049934 11 6 -0.000001921 -0.000002484 0.000016622 12 1 0.000009495 0.000004843 -0.000006570 13 1 -0.000014816 -0.000004828 -0.000000445 14 1 -0.000001658 -0.000000692 0.000002571 15 1 -0.000000491 -0.000000876 0.000022584 16 8 0.000024565 0.000000572 0.000007429 17 6 -0.000018967 0.000009365 -0.000006435 18 1 -0.000002455 -0.000007101 0.000000506 19 1 0.000000234 0.000008581 -0.000012077 20 1 0.000000980 0.000001180 0.000004688 21 8 -0.000011117 0.000009833 -0.000034699 22 1 0.000002678 0.000010033 0.000002917 23 1 0.000018483 -0.000021816 0.000012545 24 1 -0.000023462 -0.000017869 -0.000016047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000174228 RMS 0.000049293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108181 RMS 0.000022708 Search for a local minimum. Step number 21 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 DE= -1.26D-06 DEPred=-7.99D-07 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 3.49D-02 DXNew= 2.7256D+00 1.0461D-01 Trust test= 1.57D+00 RLast= 3.49D-02 DXMaxT set to 1.62D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00026 0.00077 0.00362 0.00750 0.00990 Eigenvalues --- 0.01369 0.01484 0.01628 0.01788 0.02440 Eigenvalues --- 0.02739 0.02854 0.03663 0.04728 0.05491 Eigenvalues --- 0.07622 0.07663 0.07754 0.07784 0.07801 Eigenvalues --- 0.07861 0.15697 0.15795 0.15866 0.15954 Eigenvalues --- 0.15992 0.16016 0.16045 0.16151 0.16444 Eigenvalues --- 0.16933 0.22424 0.23928 0.24363 0.24991 Eigenvalues --- 0.25017 0.25047 0.25158 0.25619 0.26058 Eigenvalues --- 0.28736 0.32018 0.32031 0.32064 0.32151 Eigenvalues --- 0.32162 0.32197 0.32271 0.32341 0.32787 Eigenvalues --- 0.33339 0.37702 0.38313 0.39593 0.39937 Eigenvalues --- 0.41898 0.44164 0.45456 0.46387 0.47090 Eigenvalues --- 0.52340 0.55757 0.64598 0.69814 0.99993 Eigenvalues --- 1.01540 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.68044885D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.10991 -1.06589 -0.12224 0.06980 0.00842 Iteration 1 RMS(Cart)= 0.00601327 RMS(Int)= 0.00005204 Iteration 2 RMS(Cart)= 0.00005393 RMS(Int)= 0.00000067 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76310 -0.00001 -0.00006 -0.00002 -0.00008 2.76301 R2 2.05880 0.00000 0.00003 -0.00004 -0.00001 2.05879 R3 2.06610 -0.00001 0.00003 -0.00007 -0.00004 2.06607 R4 2.06476 0.00001 0.00001 0.00003 0.00004 2.06480 R5 2.63043 0.00005 0.00033 0.00003 0.00036 2.63079 R6 2.60034 -0.00004 -0.00019 -0.00009 -0.00028 2.60006 R7 2.66131 -0.00006 -0.00040 -0.00003 -0.00043 2.66089 R8 2.31042 0.00001 -0.00002 0.00002 0.00000 2.31042 R9 2.67919 0.00009 0.00045 0.00014 0.00059 2.67979 R10 2.77069 -0.00002 -0.00004 -0.00008 -0.00012 2.77057 R11 2.70843 -0.00003 -0.00026 0.00002 -0.00024 2.70819 R12 2.32131 0.00001 -0.00010 0.00004 -0.00006 2.32125 R13 2.61085 0.00003 -0.00007 0.00012 0.00004 2.61089 R14 2.62243 0.00001 0.00013 -0.00002 0.00010 2.62253 R15 2.56955 0.00011 0.00041 0.00008 0.00049 2.57004 R16 2.51354 -0.00011 -0.00035 -0.00004 -0.00039 2.51314 R17 2.56279 0.00005 0.00010 0.00005 0.00014 2.56294 R18 2.04496 0.00000 0.00005 -0.00004 0.00002 2.04498 R19 2.75363 0.00001 -0.00022 0.00011 -0.00011 2.75352 R20 2.06380 -0.00001 0.00006 -0.00007 0.00000 2.06379 R21 2.06331 0.00000 0.00025 0.00003 0.00028 2.06359 R22 2.06462 0.00000 -0.00020 -0.00006 -0.00026 2.06436 R23 2.05656 0.00000 0.00005 -0.00003 0.00002 2.05658 R24 2.06505 -0.00001 0.00002 -0.00002 0.00000 2.06505 R25 2.06463 0.00000 0.00005 -0.00005 0.00000 2.06463 A1 1.87983 0.00000 0.00008 -0.00008 0.00001 1.87983 A2 1.92305 -0.00001 0.00007 -0.00013 -0.00007 1.92298 A3 1.91886 0.00002 -0.00003 0.00017 0.00014 1.91900 A4 1.92297 0.00001 -0.00008 0.00017 0.00009 1.92307 A5 1.92651 -0.00001 -0.00003 -0.00011 -0.00015 1.92636 A6 1.89284 0.00000 0.00000 -0.00002 -0.00002 1.89282 A7 2.06189 -0.00001 0.00003 -0.00008 -0.00004 2.06185 A8 2.13141 0.00002 0.00006 0.00009 0.00014 2.13155 A9 2.08988 -0.00001 -0.00009 -0.00001 -0.00011 2.08977 A10 2.04486 0.00000 -0.00002 -0.00001 -0.00004 2.04482 A11 2.11971 -0.00004 -0.00011 -0.00018 -0.00029 2.11942 A12 2.11862 0.00004 0.00013 0.00019 0.00033 2.11894 A13 2.21416 0.00001 -0.00003 0.00010 0.00006 2.21422 A14 2.00873 0.00000 0.00018 -0.00010 0.00008 2.00881 A15 2.06030 -0.00001 -0.00014 0.00000 -0.00014 2.06016 A16 1.93773 -0.00002 0.00005 -0.00014 -0.00009 1.93764 A17 2.14045 -0.00002 -0.00031 0.00011 -0.00020 2.14025 A18 2.20500 0.00004 0.00026 0.00003 0.00029 2.20529 A19 2.16239 0.00000 -0.00010 0.00005 -0.00005 2.16234 A20 2.28635 0.00001 0.00002 -0.00003 0.00000 2.28635 A21 1.83444 -0.00001 0.00008 -0.00002 0.00006 1.83450 A22 2.11735 0.00002 0.00020 0.00002 0.00022 2.11757 A23 2.21375 -0.00001 -0.00004 -0.00006 -0.00010 2.21365 A24 1.95208 -0.00001 -0.00016 0.00004 -0.00012 1.95197 A25 1.80794 0.00000 0.00005 -0.00010 -0.00004 1.80789 A26 1.98643 0.00003 0.00011 0.00011 0.00022 1.98665 A27 2.17368 0.00000 0.00011 0.00003 0.00015 2.17383 A28 2.12307 -0.00004 -0.00022 -0.00015 -0.00037 2.12271 A29 1.84389 0.00000 -0.00008 -0.00003 -0.00012 1.84377 A30 2.21054 0.00003 0.00012 0.00010 0.00021 2.21075 A31 2.22871 -0.00003 0.00000 -0.00006 -0.00007 2.22865 A32 1.89192 -0.00002 -0.00019 -0.00002 -0.00021 1.89171 A33 1.92205 0.00001 0.00070 0.00011 0.00081 1.92286 A34 1.92514 0.00001 -0.00030 -0.00009 -0.00040 1.92475 A35 1.91730 0.00000 -0.00057 -0.00002 -0.00058 1.91672 A36 1.91546 0.00000 0.00027 0.00001 0.00028 1.91573 A37 1.89208 0.00000 0.00009 0.00002 0.00011 1.89219 A38 1.87212 0.00000 0.00002 0.00001 0.00003 1.87214 A39 1.92059 -0.00001 0.00002 -0.00007 -0.00006 1.92053 A40 1.91932 0.00001 0.00025 -0.00012 0.00013 1.91945 A41 1.92971 0.00000 -0.00009 0.00005 -0.00004 1.92967 A42 1.93115 0.00000 -0.00026 0.00019 -0.00007 1.93108 A43 1.89120 0.00000 0.00007 -0.00006 0.00001 1.89122 D1 3.10168 0.00002 0.00028 0.00320 0.00348 3.10515 D2 -0.04425 0.00002 -0.00124 0.00315 0.00191 -0.04234 D3 -1.08349 0.00003 0.00028 0.00328 0.00355 -1.07994 D4 2.05377 0.00002 -0.00124 0.00323 0.00199 2.05576 D5 1.00180 0.00003 0.00029 0.00328 0.00357 1.00537 D6 -2.14413 0.00002 -0.00122 0.00323 0.00201 -2.14212 D7 3.13936 0.00001 -0.00076 0.00031 -0.00046 3.13890 D8 -0.00242 0.00000 -0.00094 0.00029 -0.00065 -0.00307 D9 0.00199 0.00001 0.00071 0.00035 0.00106 0.00306 D10 -3.13978 0.00001 0.00054 0.00033 0.00087 -3.13891 D11 -3.13914 0.00000 0.00046 0.00004 0.00050 -3.13865 D12 0.00507 0.00000 0.00023 -0.00039 -0.00016 0.00491 D13 -0.00195 0.00000 -0.00108 -0.00001 -0.00109 -0.00304 D14 -3.14093 0.00000 -0.00131 -0.00044 -0.00175 3.14051 D15 0.00113 -0.00002 -0.00162 -0.00052 -0.00214 -0.00102 D16 3.14015 0.00000 0.00041 -0.00007 0.00034 3.14048 D17 -3.14028 -0.00001 -0.00144 -0.00050 -0.00195 3.14095 D18 -0.00127 0.00000 0.00059 -0.00005 0.00054 -0.00073 D19 -0.00384 0.00001 0.00251 0.00029 0.00281 -0.00103 D20 3.13798 0.00001 0.00273 0.00002 0.00275 3.14073 D21 3.14040 0.00000 0.00043 -0.00017 0.00026 3.14066 D22 -0.00097 0.00000 0.00064 -0.00044 0.00020 -0.00077 D23 3.13082 0.00000 0.00025 -0.00074 -0.00049 3.13032 D24 -1.05230 0.00000 0.00016 -0.00072 -0.00056 -1.05286 D25 1.02973 0.00000 0.00041 -0.00091 -0.00050 1.02923 D26 -0.01311 0.00001 0.00209 -0.00033 0.00176 -0.01135 D27 2.08696 0.00001 0.00200 -0.00031 0.00169 2.08865 D28 -2.11420 0.00001 0.00225 -0.00050 0.00175 -2.11244 D29 0.00383 0.00000 -0.00278 0.00009 -0.00269 0.00114 D30 3.14006 0.00000 0.00150 -0.00020 0.00129 3.14135 D31 -3.13799 0.00000 -0.00300 0.00038 -0.00262 -3.14062 D32 -0.00177 0.00000 0.00127 0.00008 0.00136 -0.00041 D33 -0.00123 0.00000 0.00228 -0.00023 0.00205 0.00082 D34 3.13810 0.00000 0.00248 0.00014 0.00262 3.14072 D35 -3.13863 0.00000 -0.00106 0.00000 -0.00106 -3.13969 D36 0.00070 0.00000 -0.00086 0.00037 -0.00049 0.00021 D37 -3.13804 0.00000 -0.00272 -0.00005 -0.00277 -3.14080 D38 0.01282 0.00000 -0.00648 -0.00057 -0.00705 0.00576 D39 -0.00106 0.00000 0.00096 -0.00030 0.00066 -0.00041 D40 -3.13339 0.00000 -0.00281 -0.00082 -0.00363 -3.13702 D41 3.13915 0.00000 0.00060 0.00011 0.00071 3.13986 D42 -0.00003 0.00000 0.00039 -0.00028 0.00011 0.00008 D43 -0.00070 0.00000 0.00026 0.00008 0.00034 -0.00036 D44 3.14133 0.00000 0.00002 0.00013 0.00015 3.14149 D45 0.00115 0.00000 -0.00079 0.00014 -0.00065 0.00050 D46 3.13335 0.00000 0.00303 0.00067 0.00370 3.13705 D47 -3.14087 0.00000 -0.00056 0.00009 -0.00047 -3.14134 D48 -0.00867 0.00000 0.00326 0.00062 0.00388 -0.00479 D49 -3.10197 -0.00001 -0.01406 -0.00137 -0.01543 -3.11740 D50 -1.00402 -0.00001 -0.01445 -0.00134 -0.01579 -1.01981 D51 1.08366 0.00000 -0.01409 -0.00131 -0.01539 1.06827 D52 0.05090 -0.00001 -0.01865 -0.00200 -0.02065 0.03025 D53 2.14885 -0.00001 -0.01904 -0.00197 -0.02101 2.12784 D54 -2.04666 0.00000 -0.01867 -0.00194 -0.02061 -2.06727 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.031077 0.001800 NO RMS Displacement 0.006013 0.001200 NO Predicted change in Energy=-8.060034D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029620 -0.065603 0.003835 2 7 0 0.005211 -0.002279 1.464382 3 6 0 1.216573 -0.085318 2.145412 4 7 0 1.169512 -0.018810 3.551133 5 6 0 0.012201 0.126072 4.357727 6 6 0 -1.169972 0.203468 3.551324 7 6 0 -1.166473 0.142047 2.171069 8 7 0 -2.421967 0.238293 1.657167 9 6 0 -3.192106 0.359072 2.734631 10 7 0 -2.504758 0.345286 3.903720 11 6 0 -3.040714 0.461087 5.253716 12 1 0 -4.128358 0.534222 5.187460 13 1 0 -2.763816 -0.414128 5.845157 14 1 0 -2.639942 1.350572 5.745203 15 1 0 -4.269262 0.460237 2.710899 16 8 0 0.061505 0.174663 5.584127 17 6 0 2.469822 -0.112086 4.221959 18 1 0 2.287394 -0.035820 5.292141 19 1 0 2.947955 -1.064722 3.981055 20 1 0 3.122965 0.695927 3.884029 21 8 0 2.276231 -0.211046 1.548649 22 1 0 -1.000971 -0.023398 -0.346926 23 1 0 0.600450 0.774590 -0.400599 24 1 0 0.504302 -0.994537 -0.321179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.462123 0.000000 3 C 2.448591 1.392155 0.000000 4 N 3.726239 2.389644 1.408080 0.000000 5 C 4.358143 2.896198 2.527753 1.418081 0.000000 6 C 3.754477 2.403895 2.784885 2.350020 1.433112 7 C 2.484081 1.375892 2.394006 2.717955 2.484150 8 N 2.972565 2.446678 3.685388 4.068406 3.637415 9 C 4.244657 3.459327 4.470024 4.453446 3.599488 10 N 4.669155 3.517260 4.138282 3.709063 2.566955 11 C 6.104556 4.883792 5.299492 4.566738 3.199269 12 H 6.672222 5.588876 6.181115 5.572328 4.242555 13 H 6.484272 5.198876 5.444237 4.570546 3.195392 14 H 6.488098 5.210802 5.467447 4.604464 3.233937 15 H 5.107356 4.476476 5.541822 5.524105 4.599416 16 O 5.585553 4.123927 3.636831 2.323398 1.228353 17 C 4.873326 3.700080 2.425571 1.466122 2.472864 18 H 5.750183 4.456593 3.324306 2.069072 2.464923 19 H 5.033209 4.015242 2.706750 2.107516 3.190380 20 H 5.020420 4.007814 2.695824 2.106573 3.197808 21 O 2.730359 2.282152 1.222623 2.296023 3.623589 22 H 1.089465 2.072121 3.336628 4.461600 4.814833 23 H 1.093315 2.106179 2.757031 4.070565 4.838210 24 H 1.092646 2.102831 2.723615 4.048375 4.836330 6 7 8 9 10 6 C 0.000000 7 C 1.381625 0.000000 8 N 2.270800 1.360008 0.000000 9 C 2.186373 2.113739 1.329899 0.000000 10 N 1.387786 2.198726 2.250623 1.356247 0.000000 11 C 2.542476 3.621779 3.656180 2.525691 1.457102 12 H 3.396820 4.245607 3.932214 2.631276 2.078403 13 H 2.860669 4.044719 4.252266 3.233673 2.100713 14 H 2.879195 4.050441 4.242253 3.217374 2.102363 15 H 3.221465 3.165432 2.138249 1.082156 2.132957 16 O 2.376901 3.627391 4.646794 4.328928 3.072228 17 C 3.714489 4.182508 5.534485 5.872952 5.005688 18 H 3.878284 4.658533 5.955355 6.059845 5.003766 19 H 4.330161 4.654123 5.994527 6.425038 5.632600 20 H 4.333880 4.651913 5.992880 6.427652 5.638671 21 O 4.007349 3.516290 4.720884 5.624438 5.358519 22 H 3.908501 2.528846 2.470648 3.800441 4.523859 23 H 4.367868 3.183646 3.695541 4.938199 5.324827 24 H 4.385737 3.208522 3.741226 4.983339 5.357177 11 12 13 14 15 11 C 0.000000 12 H 1.092112 0.000000 13 H 1.092005 1.787151 0.000000 14 H 1.092411 1.786865 1.771864 0.000000 15 H 2.824048 2.481669 3.585310 3.557299 0.000000 16 O 3.132886 4.223929 2.897800 2.950682 5.205049 17 C 5.635518 6.699693 5.487893 5.528954 6.930087 18 H 5.351367 6.441877 5.095455 5.138675 7.063895 19 H 6.309668 7.354335 6.043382 6.338016 7.485119 20 H 6.318397 7.369313 6.303366 6.091274 7.488444 21 O 6.515304 7.403724 6.625955 6.649697 6.681685 22 H 5.980173 6.381295 6.449975 6.456628 4.501769 23 H 6.732581 7.324330 7.193107 6.971569 5.787429 24 H 6.765016 7.358243 7.002939 7.224042 5.839244 16 17 18 19 20 16 O 0.000000 17 C 2.781676 0.000000 18 H 2.254804 1.088296 0.000000 19 H 3.526685 1.092777 1.792743 0.000000 20 H 3.540422 1.092555 1.793436 1.771984 0.000000 21 O 4.619401 2.682136 3.747607 2.663939 2.644534 22 H 6.028721 5.738378 6.527831 5.950612 5.951912 23 H 6.038818 5.064463 5.992481 5.300258 4.972656 24 H 6.036202 5.028130 5.967237 4.948291 5.234390 21 22 23 24 21 O 0.000000 22 H 3.790576 0.000000 23 H 2.753051 1.790032 0.000000 24 H 2.692554 1.791541 1.773516 0.000000 Stoichiometry C8H10N4O2 Framework group C1[X(C8H10N4O2)] Deg. of freedom 66 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 1.620114 2.602437 0.001465 2 7 0 1.012676 1.272471 -0.002118 3 6 0 1.856628 0.165296 -0.000027 4 7 0 1.249912 -1.105367 -0.000175 5 6 0 -0.140473 -1.384258 -0.001089 6 6 0 -0.907545 -0.173717 -0.000516 7 6 0 -0.351187 1.090939 -0.000551 8 7 0 -1.302981 2.062387 -0.001036 9 6 0 -2.444954 1.380824 -0.001198 10 7 0 -2.279592 0.034696 -0.001292 11 6 0 -3.315370 -0.990139 0.003768 12 1 0 -4.288956 -0.496080 -0.023510 13 1 0 -3.205748 -1.640619 -0.866481 14 1 0 -3.237254 -1.602982 0.904703 15 1 0 -3.428741 1.831628 -0.001479 16 8 0 -0.586377 -2.528819 -0.002049 17 6 0 2.180117 -2.238607 0.000603 18 1 0 1.581811 -3.147609 0.012109 19 1 0 2.811107 -2.205708 -0.890986 20 1 0 2.825512 -2.191127 0.880880 21 8 0 3.072811 0.290613 0.001465 22 1 0 0.814501 3.334770 -0.038661 23 1 0 2.213406 2.743632 0.908881 24 1 0 2.278801 2.713790 -0.863178 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0604354 0.7020004 0.4257651 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 927.2536255180 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 230 RedAO= T EigKep= 7.18D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/254260/Gau-26211.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000098 -0.000055 -0.000002 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -680.376972254 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0092 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 0.000001993 0.000012131 -0.000006467 2 7 0.000018308 0.000018338 0.000010981 3 6 -0.000018106 0.000017084 -0.000032866 4 7 -0.000032900 -0.000012439 0.000031267 5 6 0.000045033 -0.000005470 -0.000005506 6 6 -0.000015042 0.000058598 0.000003199 7 6 -0.000065866 -0.000033161 -0.000035968 8 7 0.000065455 -0.000008943 0.000009537 9 6 -0.000041206 -0.000002824 0.000030968 10 7 0.000037740 -0.000021342 -0.000028398 11 6 -0.000028157 0.000004630 0.000023366 12 1 0.000003871 0.000008115 -0.000000251 13 1 0.000003462 -0.000000075 -0.000003011 14 1 0.000008167 -0.000004278 -0.000001204 15 1 -0.000001319 -0.000002927 0.000000691 16 8 -0.000004609 -0.000008285 0.000004438 17 6 0.000010070 -0.000009011 0.000015668 18 1 -0.000003023 -0.000003804 -0.000005310 19 1 0.000002555 0.000010445 -0.000019398 20 1 0.000004300 0.000005802 0.000002785 21 8 0.000011429 0.000002806 0.000000667 22 1 -0.000001148 0.000009702 0.000003168 23 1 0.000018431 -0.000019432 0.000014025 24 1 -0.000019440 -0.000015661 -0.000012382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065866 RMS 0.000021026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044453 RMS 0.000010067 Search for a local minimum. Step number 22 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 DE= -1.07D-06 DEPred=-8.06D-07 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 4.73D-02 DXNew= 2.7256D+00 1.4204D-01 Trust test= 1.33D+00 RLast= 4.73D-02 DXMaxT set to 1.62D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00023 0.00074 0.00274 0.00726 0.00821 Eigenvalues --- 0.01450 0.01464 0.01614 0.01814 0.02455 Eigenvalues --- 0.02740 0.02852 0.03666 0.04732 0.05497 Eigenvalues --- 0.07626 0.07665 0.07781 0.07797 0.07804 Eigenvalues --- 0.07881 0.15713 0.15756 0.15839 0.15936 Eigenvalues --- 0.15994 0.16019 0.16044 0.16145 0.16449 Eigenvalues --- 0.16989 0.22837 0.23948 0.24685 0.24970 Eigenvalues --- 0.25014 0.25045 0.25171 0.25707 0.26135 Eigenvalues --- 0.28978 0.32021 0.32035 0.32061 0.32140 Eigenvalues --- 0.32161 0.32197 0.32273 0.32341 0.32862 Eigenvalues --- 0.33342 0.37719 0.38336 0.39855 0.40269 Eigenvalues --- 0.41924 0.45065 0.45844 0.46426 0.47108 Eigenvalues --- 0.52455 0.55861 0.64914 0.71639 1.00009 Eigenvalues --- 1.01532 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-5.69620689D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.45576 -0.25267 -0.28228 0.07846 0.00072 Iteration 1 RMS(Cart)= 0.00327228 RMS(Int)= 0.00001355 Iteration 2 RMS(Cart)= 0.00001403 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76301 0.00000 -0.00005 0.00001 -0.00005 2.76296 R2 2.05879 0.00000 0.00000 0.00000 0.00000 2.05879 R3 2.06607 -0.00001 -0.00002 -0.00004 -0.00006 2.06600 R4 2.06480 0.00001 0.00003 0.00005 0.00007 2.06487 R5 2.63079 -0.00001 0.00022 -0.00002 0.00020 2.63099 R6 2.60006 0.00001 -0.00016 0.00004 -0.00012 2.59994 R7 2.66089 0.00002 -0.00027 0.00003 -0.00024 2.66065 R8 2.31042 0.00001 0.00000 0.00001 0.00001 2.31043 R9 2.67979 -0.00002 0.00035 -0.00006 0.00029 2.68007 R10 2.77057 0.00001 -0.00006 0.00005 -0.00002 2.77055 R11 2.70819 0.00002 -0.00015 0.00004 -0.00011 2.70808 R12 2.32125 0.00000 -0.00003 -0.00001 -0.00004 2.32121 R13 2.61089 0.00001 0.00003 0.00001 0.00003 2.61093 R14 2.62253 -0.00001 0.00007 -0.00002 0.00006 2.62259 R15 2.57004 -0.00004 0.00027 -0.00005 0.00022 2.57026 R16 2.51314 0.00003 -0.00025 0.00004 -0.00020 2.51294 R17 2.56294 0.00000 0.00009 -0.00001 0.00008 2.56301 R18 2.04498 0.00000 0.00002 0.00001 0.00003 2.04501 R19 2.75352 0.00002 -0.00006 0.00004 -0.00002 2.75350 R20 2.06379 0.00000 0.00002 -0.00001 0.00001 2.06380 R21 2.06359 0.00000 0.00013 0.00001 0.00014 2.06373 R22 2.06436 0.00000 -0.00011 -0.00002 -0.00013 2.06423 R23 2.05658 0.00000 0.00001 0.00000 0.00001 2.05659 R24 2.06505 0.00000 -0.00001 0.00000 -0.00001 2.06504 R25 2.06463 0.00001 0.00002 0.00001 0.00003 2.06466 A1 1.87983 0.00000 0.00002 -0.00001 0.00001 1.87984 A2 1.92298 -0.00002 -0.00003 -0.00014 -0.00017 1.92281 A3 1.91900 0.00002 0.00007 0.00014 0.00020 1.91920 A4 1.92307 0.00001 0.00004 0.00014 0.00018 1.92325 A5 1.92636 -0.00001 -0.00009 -0.00010 -0.00019 1.92617 A6 1.89282 0.00000 -0.00001 -0.00002 -0.00003 1.89279 A7 2.06185 -0.00001 -0.00002 -0.00004 -0.00006 2.06179 A8 2.13155 0.00001 0.00008 0.00002 0.00010 2.13165 A9 2.08977 0.00000 -0.00006 0.00002 -0.00005 2.08972 A10 2.04482 0.00000 -0.00002 0.00001 -0.00001 2.04481 A11 2.11942 0.00001 -0.00014 0.00004 -0.00010 2.11932 A12 2.11894 -0.00001 0.00016 -0.00005 0.00011 2.11905 A13 2.21422 0.00000 0.00003 -0.00001 0.00002 2.21424 A14 2.00881 -0.00001 0.00004 0.00000 0.00004 2.00884 A15 2.06016 0.00001 -0.00006 0.00001 -0.00005 2.06010 A16 1.93764 0.00000 -0.00003 0.00001 -0.00002 1.93762 A17 2.14025 0.00001 -0.00017 0.00001 -0.00016 2.14009 A18 2.20529 -0.00001 0.00019 -0.00002 0.00017 2.20547 A19 2.16234 0.00000 -0.00006 0.00001 -0.00004 2.16230 A20 2.28635 0.00000 0.00003 -0.00001 0.00002 2.28637 A21 1.83450 0.00000 0.00003 -0.00001 0.00002 1.83452 A22 2.11757 -0.00001 0.00014 -0.00004 0.00010 2.11767 A23 2.21365 0.00001 -0.00006 0.00006 0.00000 2.21365 A24 1.95197 0.00000 -0.00008 -0.00002 -0.00010 1.95187 A25 1.80789 0.00001 0.00000 0.00006 0.00006 1.80795 A26 1.98665 -0.00002 0.00011 -0.00008 0.00004 1.98669 A27 2.17383 0.00001 0.00010 0.00001 0.00011 2.17394 A28 2.12271 0.00001 -0.00022 0.00007 -0.00015 2.12256 A29 1.84377 0.00001 -0.00006 0.00005 -0.00001 1.84376 A30 2.21075 0.00001 0.00015 -0.00001 0.00014 2.21089 A31 2.22865 -0.00001 -0.00009 -0.00003 -0.00012 2.22853 A32 1.89171 0.00000 -0.00005 -0.00001 -0.00006 1.89165 A33 1.92286 0.00000 0.00031 0.00005 0.00035 1.92321 A34 1.92475 -0.00001 -0.00019 -0.00008 -0.00027 1.92447 A35 1.91672 0.00001 -0.00027 0.00003 -0.00025 1.91647 A36 1.91573 0.00000 0.00011 0.00005 0.00016 1.91589 A37 1.89219 0.00000 0.00010 -0.00003 0.00007 1.89226 A38 1.87214 0.00000 0.00000 0.00002 0.00002 1.87217 A39 1.92053 -0.00001 -0.00005 -0.00002 -0.00007 1.92046 A40 1.91945 0.00001 0.00014 -0.00001 0.00013 1.91957 A41 1.92967 0.00001 0.00000 0.00003 0.00004 1.92971 A42 1.93108 0.00000 -0.00010 0.00003 -0.00007 1.93101 A43 1.89122 0.00000 0.00000 -0.00005 -0.00005 1.89117 D1 3.10515 0.00002 0.00187 0.00270 0.00457 3.10972 D2 -0.04234 0.00002 0.00085 0.00300 0.00385 -0.03849 D3 -1.07994 0.00002 0.00191 0.00278 0.00469 -1.07524 D4 2.05576 0.00002 0.00090 0.00308 0.00398 2.05974 D5 1.00537 0.00002 0.00192 0.00275 0.00468 1.01005 D6 -2.14212 0.00002 0.00091 0.00305 0.00396 -2.13816 D7 3.13890 0.00001 -0.00009 0.00022 0.00013 3.13903 D8 -0.00307 0.00000 -0.00030 0.00020 -0.00009 -0.00317 D9 0.00306 0.00000 0.00090 -0.00007 0.00082 0.00388 D10 -3.13891 0.00000 0.00069 -0.00009 0.00060 -3.13831 D11 -3.13865 0.00000 0.00045 -0.00015 0.00030 -3.13834 D12 0.00491 0.00000 0.00024 -0.00017 0.00007 0.00498 D13 -0.00304 0.00000 -0.00058 0.00016 -0.00042 -0.00347 D14 3.14051 0.00000 -0.00079 0.00014 -0.00065 3.13986 D15 -0.00102 -0.00001 -0.00149 0.00000 -0.00149 -0.00250 D16 3.14048 0.00000 0.00001 0.00002 0.00004 3.14052 D17 3.14095 0.00000 -0.00129 0.00002 -0.00127 3.13969 D18 -0.00073 0.00000 0.00022 0.00004 0.00026 -0.00047 D19 -0.00103 0.00000 0.00152 -0.00001 0.00151 0.00048 D20 3.14073 0.00000 0.00149 -0.00004 0.00145 -3.14101 D21 3.14066 0.00000 -0.00003 -0.00003 -0.00006 3.14060 D22 -0.00077 0.00000 -0.00005 -0.00006 -0.00011 -0.00088 D23 3.13032 0.00001 0.00060 0.00011 0.00071 3.13103 D24 -1.05286 0.00001 0.00057 0.00015 0.00073 -1.05213 D25 1.02923 0.00001 0.00063 0.00007 0.00070 1.02994 D26 -0.01135 0.00001 0.00196 0.00013 0.00209 -0.00926 D27 2.08865 0.00001 0.00194 0.00017 0.00211 2.09076 D28 -2.11244 0.00001 0.00200 0.00009 0.00209 -2.11036 D29 0.00114 0.00001 -0.00109 0.00009 -0.00100 0.00015 D30 3.14135 0.00000 0.00039 0.00003 0.00043 -3.14141 D31 -3.14062 0.00001 -0.00106 0.00012 -0.00094 -3.14156 D32 -0.00041 0.00000 0.00042 0.00006 0.00048 0.00007 D33 0.00082 -0.00001 0.00072 -0.00017 0.00055 0.00137 D34 3.14072 -0.00001 0.00091 -0.00015 0.00075 3.14147 D35 -3.13969 0.00000 -0.00043 -0.00013 -0.00056 -3.14025 D36 0.00021 0.00000 -0.00025 -0.00011 -0.00036 -0.00015 D37 -3.14080 0.00001 -0.00096 0.00015 -0.00081 3.14158 D38 0.00576 0.00001 -0.00278 -0.00022 -0.00300 0.00276 D39 -0.00041 0.00000 0.00031 0.00010 0.00042 0.00001 D40 -3.13702 0.00000 -0.00150 -0.00027 -0.00178 -3.13880 D41 3.13986 0.00000 0.00027 0.00008 0.00036 3.14022 D42 0.00008 0.00000 0.00008 0.00006 0.00014 0.00022 D43 -0.00036 0.00000 0.00014 0.00001 0.00014 -0.00022 D44 3.14149 0.00000 0.00001 0.00004 0.00005 3.14154 D45 0.00050 0.00000 -0.00029 -0.00007 -0.00036 0.00013 D46 3.13705 0.00000 0.00155 0.00031 0.00186 3.13891 D47 -3.14134 0.00000 -0.00017 -0.00011 -0.00028 3.14157 D48 -0.00479 0.00000 0.00168 0.00028 0.00195 -0.00284 D49 -3.11740 -0.00001 -0.00656 -0.00156 -0.00813 -3.12552 D50 -1.01981 0.00000 -0.00674 -0.00151 -0.00825 -1.02806 D51 1.06827 -0.00001 -0.00655 -0.00157 -0.00812 1.06015 D52 0.03025 -0.00001 -0.00878 -0.00202 -0.01080 0.01945 D53 2.12784 0.00000 -0.00896 -0.00197 -0.01093 2.11691 D54 -2.06727 -0.00001 -0.00877 -0.00203 -0.01079 -2.07806 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.015957 0.001800 NO RMS Displacement 0.003272 0.001200 NO Predicted change in Energy=-3.497923D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029558 -0.066397 0.003900 2 7 0 0.005120 -0.002958 1.464416 3 6 0 1.216679 -0.085058 2.145422 4 7 0 1.169638 -0.018625 3.551022 5 6 0 0.012300 0.127015 4.357708 6 6 0 -1.169947 0.203281 3.551407 7 6 0 -1.166456 0.141393 2.171155 8 7 0 -2.422106 0.237514 1.657304 9 6 0 -3.192113 0.358849 2.734666 10 7 0 -2.504704 0.345733 3.903776 11 6 0 -3.040983 0.460136 5.253751 12 1 0 -4.127913 0.542648 5.186731 13 1 0 -2.772260 -0.419900 5.841936 14 1 0 -2.633142 1.344108 5.749205 15 1 0 -4.269283 0.460050 2.711071 16 8 0 0.061966 0.176959 5.584019 17 6 0 2.470027 -0.110828 4.221823 18 1 0 2.287502 -0.035466 5.292056 19 1 0 2.949215 -1.062764 3.980260 20 1 0 3.122355 0.698121 3.884509 21 8 0 2.276324 -0.210160 1.548496 22 1 0 -1.000799 -0.020253 -0.347060 23 1 0 0.603799 0.771564 -0.400248 24 1 0 0.500625 -0.997172 -0.321235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.462098 0.000000 3 C 2.448617 1.392259 0.000000 4 N 3.726143 2.389617 1.407955 0.000000 5 C 4.358136 2.896218 2.527788 1.418233 0.000000 6 C 3.754510 2.403923 2.784945 2.350085 1.433055 7 C 2.484074 1.375830 2.394009 2.717899 2.484086 8 N 2.972670 2.446724 3.685522 4.068464 3.637406 9 C 4.244653 3.459298 4.470091 4.453515 3.599482 10 N 4.669194 3.517283 4.138367 3.709176 2.566944 11 C 6.104621 4.883877 5.299682 4.567037 3.199437 12 H 6.672124 5.588853 6.181281 5.572667 4.242805 13 H 6.485199 5.200996 5.448667 4.576884 3.202471 14 H 6.487528 5.209071 5.463596 4.598932 3.227373 15 H 5.107441 4.476499 5.541920 5.524175 4.599378 16 O 5.585517 4.123921 3.636751 2.323417 1.228332 17 C 4.873267 3.700093 2.425486 1.466113 2.472945 18 H 5.750119 4.456585 3.324218 2.069083 2.464944 19 H 5.032751 4.015016 2.706329 2.107455 3.191161 20 H 5.020857 4.008181 2.696181 2.106666 3.197267 21 O 2.730275 2.282185 1.222627 2.295985 3.623694 22 H 1.089467 2.072105 3.336747 4.461597 4.814863 23 H 1.093282 2.106009 2.754970 4.069042 4.837712 24 H 1.092685 2.102983 2.725635 4.049631 4.836814 6 7 8 9 10 6 C 0.000000 7 C 1.381643 0.000000 8 N 2.270837 1.360125 0.000000 9 C 2.186418 2.113792 1.329790 0.000000 10 N 1.387816 2.198781 2.250593 1.356289 0.000000 11 C 2.542582 3.621856 3.656091 2.525646 1.457092 12 H 3.396913 4.245578 3.931887 2.630993 2.078354 13 H 2.863963 4.045774 4.250405 3.230766 2.101011 14 H 2.876237 4.049707 4.244142 3.220346 2.102108 15 H 3.221487 3.165530 2.138225 1.082170 2.132920 16 O 2.376934 3.627385 4.646867 4.329079 3.072377 17 C 3.714503 4.182447 5.534534 5.872994 5.005752 18 H 3.878248 4.658447 5.955363 6.059860 5.003786 19 H 4.330621 4.654203 5.994826 6.425605 5.633378 20 H 4.333553 4.651820 5.992800 6.427266 5.638115 21 O 4.007414 3.516252 4.720964 5.624462 5.358600 22 H 3.908533 2.528830 2.470635 3.800344 4.523857 23 H 4.368603 3.184813 3.697949 4.940341 5.326231 24 H 4.385118 3.207413 3.739174 4.981329 5.355942 11 12 13 14 15 11 C 0.000000 12 H 1.092116 0.000000 13 H 1.092080 1.787061 0.000000 14 H 1.092344 1.786912 1.771913 0.000000 15 H 2.823817 2.481068 3.580182 3.562130 0.000000 16 O 3.133298 4.224530 2.907851 2.941620 5.205159 17 C 5.635788 6.700066 5.495622 5.521962 6.930120 18 H 5.351620 6.442270 5.104051 5.130783 7.063883 19 H 6.310584 7.356538 6.050982 6.331264 7.485754 20 H 6.318084 7.367926 6.310940 6.084417 7.487986 21 O 6.515517 7.403899 6.630672 6.645642 6.681746 22 H 5.980152 6.381109 6.449920 6.456816 4.501760 23 H 6.734176 7.325014 7.195986 6.972902 5.790015 24 H 6.763668 7.357452 7.002121 7.221657 5.836985 16 17 18 19 20 16 O 0.000000 17 C 2.781574 0.000000 18 H 2.254634 1.088299 0.000000 19 H 3.527770 1.092774 1.792768 0.000000 20 H 3.539198 1.092571 1.793409 1.771966 0.000000 21 O 4.619381 2.682175 3.747651 2.663305 2.645316 22 H 6.028770 5.738426 6.527847 5.951062 5.951692 23 H 6.038094 5.062110 5.990699 5.296658 4.970680 24 H 6.036806 5.030261 5.968823 4.950026 5.237917 21 22 23 24 21 O 0.000000 22 H 3.790611 0.000000 23 H 2.749313 1.790122 0.000000 24 H 2.695996 1.791455 1.773503 0.000000 Stoichiometry C8H10N4O2 Framework group C1[X(C8H10N4O2)] Deg. of freedom 66 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 1.620014 2.602466 0.001412 2 7 0 1.012590 1.272522 -0.002555 3 6 0 1.856666 0.165313 -0.000144 4 7 0 1.250062 -1.105265 -0.000829 5 6 0 -0.140455 -1.384273 -0.000894 6 6 0 -0.907553 -0.173816 -0.000789 7 6 0 -0.351193 1.090858 -0.000813 8 7 0 -1.303164 2.062295 -0.000849 9 6 0 -2.445014 1.380737 -0.000560 10 7 0 -2.279635 0.034569 -0.000612 11 6 0 -3.315522 -0.990147 0.002738 12 1 0 -4.289150 -0.495719 -0.014732 13 1 0 -3.211689 -1.633974 -0.873243 14 1 0 -3.231790 -1.609831 0.898392 15 1 0 -3.428886 1.831391 -0.000448 16 8 0 -0.586100 -2.528913 -0.000911 17 6 0 2.180271 -2.238489 0.000363 18 1 0 1.581979 -3.147519 0.010650 19 1 0 2.812265 -2.204990 -0.890489 20 1 0 2.824723 -2.191628 0.881383 21 8 0 3.072833 0.290817 0.001834 22 1 0 0.814256 3.334870 -0.034304 23 1 0 2.216682 2.741656 0.906885 24 1 0 2.275499 2.715784 -0.865454 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0604522 0.7019634 0.4257542 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 927.2460949972 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 230 RedAO= T EigKep= 7.18D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/254260/Gau-26211.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000062 -0.000035 -0.000022 Ang= -0.01 deg. 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. SCF Done: E(RB3LYP) = -680.376972834 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0092 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.000001704 0.000004150 -0.000018751 2 7 0.000083813 0.000045072 0.000041419 3 6 -0.000060213 -0.000019516 -0.000106457 4 7 -0.000080507 0.000035539 0.000100946 5 6 0.000136844 -0.000022079 -0.000024839 6 6 -0.000043077 0.000079678 -0.000013671 7 6 -0.000177553 -0.000050538 -0.000039292 8 7 0.000176121 -0.000010830 -0.000043440 9 6 -0.000061265 0.000007639 0.000124432 10 7 0.000025851 -0.000041841 -0.000052640 11 6 -0.000022076 0.000005147 0.000022048 12 1 0.000006237 0.000007897 0.000001004 13 1 0.000008069 0.000003525 0.000001362 14 1 0.000009235 -0.000007888 0.000000023 15 1 0.000006805 -0.000002198 -0.000010537 16 8 -0.000029492 -0.000010007 0.000013263 17 6 0.000022524 -0.000022082 0.000019262 18 1 -0.000004218 -0.000000583 -0.000009293 19 1 -0.000002456 0.000012920 -0.000021059 20 1 -0.000000431 0.000007648 0.000003205 21 8 0.000009954 -0.000000688 0.000005231 22 1 0.000000046 0.000008269 0.000005103 23 1 0.000015222 -0.000016935 0.000013482 24 1 -0.000017729 -0.000012301 -0.000010803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177553 RMS 0.000048886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000120171 RMS 0.000021368 Search for a local minimum. Step number 23 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 DE= -5.80D-07 DEPred=-3.50D-07 R= 1.66D+00 Trust test= 1.66D+00 RLast= 2.67D-02 DXMaxT set to 1.62D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00020 0.00078 0.00147 0.00598 0.00772 Eigenvalues --- 0.01428 0.01527 0.01615 0.01856 0.02455 Eigenvalues --- 0.02741 0.02865 0.03701 0.04728 0.05502 Eigenvalues --- 0.07622 0.07662 0.07783 0.07797 0.07824 Eigenvalues --- 0.07894 0.15702 0.15754 0.15854 0.15932 Eigenvalues --- 0.15994 0.16018 0.16062 0.16143 0.16451 Eigenvalues --- 0.17036 0.22805 0.23975 0.24849 0.24999 Eigenvalues --- 0.25040 0.25157 0.25431 0.25796 0.26437 Eigenvalues --- 0.29426 0.32021 0.32037 0.32050 0.32138 Eigenvalues --- 0.32159 0.32197 0.32279 0.32341 0.32928 Eigenvalues --- 0.33360 0.37752 0.38348 0.39887 0.40623 Eigenvalues --- 0.42015 0.45302 0.46377 0.47058 0.49477 Eigenvalues --- 0.53637 0.55883 0.65292 0.80273 1.00009 Eigenvalues --- 1.01523 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.05402461D-07. DidBck=F Rises=F RFO-DIIS coefs: 4.04360 -3.55045 -0.60732 1.30262 -0.18845 Iteration 1 RMS(Cart)= 0.00572783 RMS(Int)= 0.00003363 Iteration 2 RMS(Cart)= 0.00003477 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76296 0.00001 -0.00004 0.00003 -0.00001 2.76295 R2 2.05879 0.00000 -0.00001 0.00001 -0.00001 2.05879 R3 2.06600 -0.00001 -0.00018 -0.00004 -0.00022 2.06579 R4 2.06487 0.00001 0.00017 0.00005 0.00022 2.06510 R5 2.63099 -0.00006 0.00011 -0.00006 0.00006 2.63104 R6 2.59994 0.00003 -0.00004 -0.00002 -0.00007 2.59988 R7 2.66065 0.00007 -0.00011 0.00001 -0.00010 2.66055 R8 2.31043 0.00001 0.00004 -0.00002 0.00002 2.31045 R9 2.68007 -0.00008 0.00015 -0.00004 0.00011 2.68018 R10 2.77055 0.00001 0.00005 -0.00002 0.00003 2.77058 R11 2.70808 0.00004 0.00001 0.00001 0.00002 2.70810 R12 2.32121 0.00001 -0.00003 0.00001 -0.00002 2.32119 R13 2.61093 0.00001 0.00010 -0.00004 0.00006 2.61099 R14 2.62259 -0.00003 -0.00002 -0.00002 -0.00004 2.62256 R15 2.57026 -0.00012 0.00008 -0.00003 0.00006 2.57032 R16 2.51294 0.00010 -0.00008 0.00002 -0.00006 2.51288 R17 2.56301 -0.00003 0.00007 -0.00002 0.00005 2.56306 R18 2.04501 -0.00001 0.00002 -0.00003 -0.00001 2.04500 R19 2.75350 0.00002 0.00012 -0.00004 0.00008 2.75359 R20 2.06380 0.00000 -0.00005 0.00005 -0.00001 2.06379 R21 2.06373 0.00000 0.00015 0.00002 0.00017 2.06390 R22 2.06423 0.00000 -0.00017 -0.00001 -0.00018 2.06405 R23 2.05659 -0.00001 -0.00002 -0.00001 -0.00003 2.05656 R24 2.06504 -0.00001 -0.00002 -0.00003 -0.00006 2.06499 R25 2.06466 0.00000 0.00002 0.00004 0.00006 2.06472 A1 1.87984 -0.00001 -0.00006 0.00000 -0.00006 1.87978 A2 1.92281 -0.00001 -0.00050 -0.00014 -0.00064 1.92217 A3 1.91920 0.00001 0.00053 0.00018 0.00071 1.91991 A4 1.92325 0.00001 0.00053 0.00011 0.00063 1.92388 A5 1.92617 -0.00001 -0.00042 -0.00015 -0.00058 1.92559 A6 1.89279 0.00000 -0.00007 0.00001 -0.00006 1.89273 A7 2.06179 -0.00001 -0.00017 0.00005 -0.00012 2.06167 A8 2.13165 0.00000 0.00018 -0.00005 0.00013 2.13178 A9 2.08972 0.00001 -0.00001 0.00000 0.00000 2.08972 A10 2.04481 0.00001 0.00001 0.00001 0.00002 2.04483 A11 2.11932 0.00001 -0.00010 -0.00001 -0.00010 2.11922 A12 2.11905 -0.00002 0.00009 0.00000 0.00009 2.11914 A13 2.21424 0.00000 0.00003 -0.00001 0.00002 2.21426 A14 2.00884 -0.00001 -0.00001 0.00001 0.00000 2.00884 A15 2.06010 0.00001 -0.00003 0.00001 -0.00002 2.06008 A16 1.93762 0.00000 -0.00007 0.00001 -0.00005 1.93757 A17 2.14009 0.00004 -0.00003 0.00000 -0.00004 2.14006 A18 2.20547 -0.00003 0.00010 -0.00001 0.00009 2.20556 A19 2.16230 0.00001 0.00004 -0.00002 0.00002 2.16232 A20 2.28637 -0.00002 -0.00002 0.00001 -0.00002 2.28635 A21 1.83452 0.00001 -0.00001 0.00001 0.00000 1.83451 A22 2.11767 -0.00003 -0.00001 0.00001 0.00000 2.11766 A23 2.21365 0.00000 0.00011 -0.00010 0.00000 2.21365 A24 1.95187 0.00002 -0.00009 0.00009 0.00000 1.95187 A25 1.80795 -0.00001 0.00012 -0.00015 -0.00004 1.80791 A26 1.98669 -0.00002 -0.00009 0.00014 0.00006 1.98674 A27 2.17394 0.00000 0.00013 -0.00011 0.00002 2.17397 A28 2.12256 0.00002 -0.00005 -0.00003 -0.00008 2.12248 A29 1.84376 0.00000 0.00007 -0.00009 -0.00002 1.84374 A30 2.21089 -0.00001 0.00012 -0.00002 0.00011 2.21100 A31 2.22853 0.00001 -0.00019 0.00011 -0.00008 2.22845 A32 1.89165 0.00000 -0.00015 0.00014 -0.00001 1.89164 A33 1.92321 0.00000 0.00049 -0.00012 0.00037 1.92358 A34 1.92447 -0.00001 -0.00041 -0.00005 -0.00046 1.92401 A35 1.91647 0.00001 -0.00014 -0.00002 -0.00016 1.91631 A36 1.91589 0.00000 0.00023 0.00002 0.00025 1.91614 A37 1.89226 0.00000 -0.00001 0.00003 0.00002 1.89228 A38 1.87217 -0.00001 0.00008 -0.00012 -0.00004 1.87212 A39 1.92046 -0.00001 -0.00018 -0.00003 -0.00021 1.92025 A40 1.91957 0.00000 0.00002 0.00016 0.00018 1.91976 A41 1.92971 0.00001 0.00017 0.00008 0.00025 1.92996 A42 1.93101 0.00000 0.00008 -0.00019 -0.00012 1.93089 A43 1.89117 0.00000 -0.00017 0.00011 -0.00006 1.89111 D1 3.10972 0.00001 0.01082 0.00272 0.01354 3.12326 D2 -0.03849 0.00002 0.01077 0.00323 0.01401 -0.02448 D3 -1.07524 0.00001 0.01113 0.00277 0.01389 -1.06135 D4 2.05974 0.00002 0.01108 0.00328 0.01436 2.07410 D5 1.01005 0.00001 0.01106 0.00280 0.01386 1.02391 D6 -2.13816 0.00002 0.01102 0.00331 0.01433 -2.12383 D7 3.13903 0.00000 0.00078 -0.00009 0.00069 3.13971 D8 -0.00317 0.00000 0.00053 0.00004 0.00057 -0.00260 D9 0.00388 -0.00001 0.00082 -0.00059 0.00023 0.00412 D10 -3.13831 0.00000 0.00057 -0.00046 0.00011 -3.13820 D11 -3.13834 0.00000 0.00007 -0.00022 -0.00015 -3.13849 D12 0.00498 0.00000 -0.00035 -0.00047 -0.00082 0.00417 D13 -0.00347 0.00001 0.00003 0.00030 0.00032 -0.00314 D14 3.13986 0.00000 -0.00039 0.00005 -0.00034 3.13951 D15 -0.00250 0.00001 -0.00160 0.00039 -0.00121 -0.00371 D16 3.14052 0.00000 -0.00004 0.00020 0.00015 3.14068 D17 3.13969 0.00000 -0.00135 0.00026 -0.00108 3.13860 D18 -0.00047 0.00000 0.00021 0.00007 0.00028 -0.00019 D19 0.00048 -0.00001 0.00131 0.00011 0.00142 0.00190 D20 -3.14101 -0.00001 0.00107 0.00020 0.00127 -3.13974 D21 3.14060 0.00000 -0.00029 0.00031 0.00002 3.14062 D22 -0.00088 0.00000 -0.00053 0.00040 -0.00013 -0.00101 D23 3.13103 0.00001 0.00108 0.00198 0.00306 3.13408 D24 -1.05213 0.00002 0.00123 0.00198 0.00321 -1.04892 D25 1.02994 0.00001 0.00093 0.00219 0.00312 1.03306 D26 -0.00926 0.00000 0.00249 0.00180 0.00429 -0.00497 D27 2.09076 0.00001 0.00264 0.00181 0.00445 2.09521 D28 -2.11036 0.00001 0.00234 0.00202 0.00436 -2.10600 D29 0.00015 0.00001 -0.00033 -0.00044 -0.00077 -0.00063 D30 -3.14141 -0.00001 0.00010 0.00003 0.00014 -3.14128 D31 -3.14156 0.00001 -0.00008 -0.00053 -0.00062 3.14101 D32 0.00007 0.00000 0.00035 -0.00006 0.00029 0.00036 D33 0.00137 -0.00001 -0.00028 0.00026 -0.00002 0.00135 D34 3.14147 -0.00001 0.00008 0.00047 0.00056 -3.14116 D35 -3.14025 0.00000 -0.00062 -0.00011 -0.00073 -3.14098 D36 -0.00015 0.00001 -0.00026 0.00010 -0.00015 -0.00030 D37 3.14158 0.00001 -0.00005 -0.00046 -0.00051 3.14106 D38 0.00276 0.00001 -0.00269 -0.00036 -0.00306 -0.00030 D39 0.00001 0.00000 0.00033 -0.00006 0.00027 0.00028 D40 -3.13880 0.00000 -0.00232 0.00004 -0.00227 -3.14108 D41 3.14022 0.00000 0.00046 0.00012 0.00058 3.14080 D42 0.00022 -0.00001 0.00007 -0.00010 -0.00003 0.00019 D43 -0.00022 0.00000 0.00015 0.00007 0.00022 0.00000 D44 3.14154 0.00000 0.00018 -0.00003 0.00015 -3.14149 D45 0.00013 0.00000 -0.00031 -0.00001 -0.00032 -0.00018 D46 3.13891 0.00000 0.00237 -0.00011 0.00226 3.14117 D47 3.14157 0.00000 -0.00034 0.00008 -0.00026 3.14131 D48 -0.00284 0.00000 0.00234 -0.00002 0.00232 -0.00052 D49 -3.12552 -0.00001 -0.01105 0.00027 -0.01078 -3.13630 D50 -1.02806 0.00000 -0.01102 0.00026 -0.01077 -1.03883 D51 1.06015 -0.00001 -0.01099 0.00019 -0.01080 1.04935 D52 0.01945 0.00000 -0.01427 0.00039 -0.01388 0.00557 D53 2.11691 0.00001 -0.01424 0.00038 -0.01386 2.10305 D54 -2.07806 0.00000 -0.01421 0.00031 -0.01390 -2.09196 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.023422 0.001800 NO RMS Displacement 0.005728 0.001200 NO Predicted change in Energy=-3.826849D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029537 -0.067685 0.003977 2 7 0 0.005037 -0.003156 1.464440 3 6 0 1.216725 -0.084224 2.145401 4 7 0 1.169738 -0.017630 3.550942 5 6 0 0.012448 0.128600 4.357691 6 6 0 -1.169941 0.203408 3.551445 7 6 0 -1.166552 0.140664 2.171198 8 7 0 -2.422297 0.236154 1.657382 9 6 0 -3.192190 0.357917 2.734737 10 7 0 -2.504668 0.345946 3.903822 11 6 0 -3.041263 0.458503 5.253874 12 1 0 -4.127189 0.552755 5.186132 13 1 0 -2.782587 -0.427442 5.837840 14 1 0 -2.624510 1.335430 5.754200 15 1 0 -4.269398 0.458686 2.711240 16 8 0 0.062350 0.179944 5.583922 17 6 0 2.470280 -0.108532 4.221658 18 1 0 2.287422 -0.036334 5.292038 19 1 0 2.951585 -1.058692 3.977460 20 1 0 3.120904 0.702789 3.886653 21 8 0 2.276365 -0.208721 1.548320 22 1 0 -0.999930 -0.008247 -0.347579 23 1 0 0.615304 0.762413 -0.399543 24 1 0 0.488230 -1.004759 -0.321156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.462093 0.000000 3 C 2.448547 1.392289 0.000000 4 N 3.726060 2.389609 1.407902 0.000000 5 C 4.358170 2.896260 2.527807 1.418290 0.000000 6 C 3.754567 2.403921 2.784937 2.350098 1.433065 7 C 2.484127 1.375796 2.394003 2.717904 2.484137 8 N 2.972803 2.446722 3.685551 4.068500 3.637474 9 C 4.244728 3.459233 4.470050 4.453498 3.599483 10 N 4.669269 3.517254 4.138340 3.709174 2.566927 11 C 6.104761 4.883942 5.299776 4.567189 3.199552 12 H 6.672185 5.588857 6.181360 5.572847 4.242973 13 H 6.486249 5.203604 5.454026 4.584618 3.211268 14 H 6.486737 5.206570 5.458383 4.591453 3.218731 15 H 5.107561 4.476450 5.541883 5.524145 4.599344 16 O 5.585533 4.123948 3.636729 2.323435 1.228319 17 C 4.873164 3.700105 2.425455 1.466129 2.472989 18 H 5.750010 4.456556 3.324156 2.069054 2.464896 19 H 5.030807 4.013922 2.704767 2.107298 3.192611 20 H 5.022484 4.009252 2.697637 2.106835 3.195946 21 O 2.730041 2.282153 1.222637 2.296004 3.623765 22 H 1.089463 2.072052 3.336808 4.461616 4.814894 23 H 1.093167 2.105458 2.748680 4.064751 4.836986 24 H 1.092803 2.103577 2.731664 4.053643 4.837611 6 7 8 9 10 6 C 0.000000 7 C 1.381677 0.000000 8 N 2.270890 1.360155 0.000000 9 C 2.186407 2.113761 1.329757 0.000000 10 N 1.387797 2.198790 2.250629 1.356315 0.000000 11 C 2.542672 3.621940 3.656133 2.525658 1.457136 12 H 3.396992 4.245588 3.931790 2.630879 2.078380 13 H 2.868135 4.047045 4.248105 3.227044 2.101379 14 H 2.872172 4.048581 4.246553 3.224120 2.101747 15 H 3.221450 3.165507 2.138204 1.082165 2.132893 16 O 2.376984 3.627454 4.646972 4.329153 3.072438 17 C 3.714526 4.182467 5.534585 5.872996 5.005765 18 H 3.878208 4.658423 5.955369 6.059816 5.003740 19 H 4.331439 4.654040 5.994831 6.426283 5.634637 20 H 4.332794 4.651994 5.992869 6.426586 5.636905 21 O 4.007417 3.516209 4.720936 5.624390 5.358575 22 H 3.908465 2.528671 2.470370 3.800099 4.523726 23 H 4.371487 3.189090 3.706064 4.948165 5.331662 24 H 4.382493 3.203456 3.731708 4.974019 5.350914 11 12 13 14 15 11 C 0.000000 12 H 1.092111 0.000000 13 H 1.092168 1.787027 0.000000 14 H 1.092250 1.786988 1.771921 0.000000 15 H 2.823703 2.480759 3.573717 3.568464 0.000000 16 O 3.133520 4.224863 2.920113 2.929738 5.205193 17 C 5.635966 6.700307 5.505121 5.512767 6.930105 18 H 5.351748 6.442474 5.114279 5.120782 7.063812 19 H 6.312317 7.359802 6.061371 6.323090 7.486544 20 H 6.316746 7.365189 6.319475 6.074352 7.487172 21 O 6.515634 7.403987 6.636325 6.640211 6.681678 22 H 5.980065 6.380943 6.450814 6.455729 4.501535 23 H 6.739731 7.330414 7.201831 6.978058 5.799097 24 H 6.758655 7.352426 6.997483 7.216342 5.828561 16 17 18 19 20 16 O 0.000000 17 C 2.781566 0.000000 18 H 2.254532 1.088285 0.000000 19 H 3.530243 1.092745 1.792887 0.000000 20 H 3.536784 1.092603 1.793351 1.771929 0.000000 21 O 4.619416 2.682233 3.747701 2.660656 2.647998 22 H 6.028811 5.738497 6.527845 5.951796 5.951098 23 H 6.037125 5.055193 5.985656 5.285148 4.965185 24 H 6.037784 5.036755 5.973515 4.954707 5.249033 21 22 23 24 21 O 0.000000 22 H 3.790612 0.000000 23 H 2.737955 1.790419 0.000000 24 H 2.706667 1.791189 1.773468 0.000000 Stoichiometry C8H10N4O2 Framework group C1[X(C8H10N4O2)] Deg. of freedom 66 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 1.620198 2.602353 0.001059 2 7 0 1.012578 1.272504 -0.002538 3 6 0 1.856645 0.165250 -0.000184 4 7 0 1.250053 -1.105275 -0.001372 5 6 0 -0.140517 -1.384315 -0.000525 6 6 0 -0.907573 -0.173820 -0.000742 7 6 0 -0.351175 1.090874 -0.000943 8 7 0 -1.303148 2.062351 -0.000575 9 6 0 -2.444959 1.380793 0.000098 10 7 0 -2.279632 0.034592 0.000183 11 6 0 -3.315681 -0.990028 0.001330 12 1 0 -4.289315 -0.495337 -0.003625 13 1 0 -3.219079 -1.625343 -0.881774 14 1 0 -3.224703 -1.618341 0.890124 15 1 0 -3.428843 1.831407 0.000458 16 8 0 -0.586099 -2.528965 0.000237 17 6 0 2.180261 -2.238520 -0.000015 18 1 0 1.581908 -3.147527 0.006669 19 1 0 2.814713 -2.202847 -0.888997 20 1 0 2.822330 -2.193749 0.882892 21 8 0 3.072811 0.290852 0.002035 22 1 0 0.814119 3.334952 -0.020506 23 1 0 2.228292 2.735744 0.899638 24 1 0 2.264727 2.721215 -0.873396 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0604543 0.7019467 0.4257482 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 927.2417433074 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 230 RedAO= T EigKep= 7.18D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/254260/Gau-26211.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000108 -0.000071 0.000012 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -680.376974137 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0092 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.000010316 -0.000009807 -0.000017366 2 7 0.000127082 0.000075185 0.000044668 3 6 -0.000076689 -0.000056609 -0.000142071 4 7 -0.000078286 0.000079494 0.000132357 5 6 0.000154072 -0.000039960 -0.000062984 6 6 -0.000028155 0.000062911 -0.000019466 7 6 -0.000199663 -0.000047631 -0.000025654 8 7 0.000213224 -0.000016605 -0.000038007 9 6 -0.000080077 0.000016375 0.000163430 10 7 -0.000020320 -0.000042660 -0.000060800 11 6 0.000011113 0.000006495 -0.000006091 12 1 0.000005876 0.000002424 0.000001246 13 1 0.000003550 0.000003281 0.000007898 14 1 0.000005470 -0.000007002 0.000003373 15 1 0.000002356 0.000003009 -0.000015198 16 8 -0.000039067 -0.000005637 0.000017725 17 6 0.000015883 -0.000032229 -0.000001302 18 1 0.000002083 0.000003801 -0.000000395 19 1 -0.000005659 0.000010601 -0.000014860 20 1 -0.000002318 0.000010547 0.000007400 21 8 0.000005950 -0.000007165 0.000020188 22 1 -0.000000320 0.000005295 0.000000943 23 1 0.000005921 -0.000007195 0.000009641 24 1 -0.000011712 -0.000006918 -0.000004676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000213224 RMS 0.000059227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000135694 RMS 0.000025421 Search for a local minimum. Step number 24 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 DE= -1.30D-06 DEPred=-3.83D-08 R= 3.40D+01 TightC=F SS= 1.41D+00 RLast= 4.72D-02 DXNew= 2.7256D+00 1.4161D-01 Trust test= 3.40D+01 RLast= 4.72D-02 DXMaxT set to 1.62D+00 ITU= 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00020 0.00065 0.00085 0.00524 0.00772 Eigenvalues --- 0.01400 0.01551 0.01672 0.01902 0.02441 Eigenvalues --- 0.02746 0.02866 0.03713 0.04723 0.05496 Eigenvalues --- 0.07619 0.07662 0.07783 0.07799 0.07821 Eigenvalues --- 0.07863 0.15659 0.15753 0.15860 0.15948 Eigenvalues --- 0.15992 0.16013 0.16082 0.16143 0.16451 Eigenvalues --- 0.17099 0.22764 0.24007 0.24779 0.24997 Eigenvalues --- 0.25040 0.25187 0.25551 0.26060 0.26324 Eigenvalues --- 0.29529 0.32020 0.32039 0.32042 0.32138 Eigenvalues --- 0.32158 0.32195 0.32287 0.32342 0.32876 Eigenvalues --- 0.33353 0.37760 0.38352 0.39911 0.40620 Eigenvalues --- 0.42038 0.45336 0.46366 0.47131 0.48900 Eigenvalues --- 0.53985 0.55771 0.65154 0.79426 1.00016 Eigenvalues --- 1.01539 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-1.31723225D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.89072 -3.55376 0.97022 1.35705 -0.66423 Iteration 1 RMS(Cart)= 0.00607104 RMS(Int)= 0.00004932 Iteration 2 RMS(Cart)= 0.00005100 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76295 0.00001 0.00009 -0.00004 0.00005 2.76300 R2 2.05879 0.00000 0.00000 -0.00001 -0.00001 2.05878 R3 2.06579 -0.00001 -0.00027 -0.00002 -0.00030 2.06549 R4 2.06510 0.00000 0.00029 0.00001 0.00029 2.06539 R5 2.63104 -0.00007 -0.00029 0.00001 -0.00028 2.63076 R6 2.59988 0.00005 0.00016 0.00005 0.00021 2.60009 R7 2.66055 0.00008 0.00028 0.00003 0.00031 2.66086 R8 2.31045 0.00000 0.00001 0.00000 0.00000 2.31045 R9 2.68018 -0.00010 -0.00044 0.00003 -0.00041 2.67977 R10 2.77058 0.00001 0.00015 -0.00010 0.00005 2.77063 R11 2.70810 0.00003 0.00024 -0.00006 0.00018 2.70828 R12 2.32119 0.00002 0.00001 0.00004 0.00005 2.32124 R13 2.61099 -0.00002 -0.00001 -0.00002 -0.00003 2.61096 R14 2.62256 -0.00001 -0.00016 0.00010 -0.00006 2.62250 R15 2.57032 -0.00014 -0.00037 0.00002 -0.00035 2.56997 R16 2.51288 0.00012 0.00031 -0.00002 0.00029 2.51317 R17 2.56306 -0.00005 -0.00009 -0.00001 -0.00010 2.56297 R18 2.04500 0.00000 -0.00005 0.00004 -0.00001 2.04499 R19 2.75359 -0.00001 0.00016 -0.00008 0.00008 2.75367 R20 2.06379 0.00000 0.00001 -0.00005 -0.00004 2.06375 R21 2.06390 0.00000 0.00003 0.00004 0.00007 2.06397 R22 2.06405 0.00000 -0.00006 -0.00003 -0.00009 2.06396 R23 2.05656 0.00000 -0.00005 0.00006 0.00001 2.05657 R24 2.06499 -0.00001 -0.00007 -0.00004 -0.00011 2.06488 R25 2.06472 0.00000 0.00009 -0.00001 0.00008 2.06480 A1 1.87978 0.00000 -0.00009 0.00004 -0.00005 1.87973 A2 1.92217 -0.00001 -0.00088 -0.00008 -0.00095 1.92121 A3 1.91991 0.00001 0.00092 0.00003 0.00095 1.92086 A4 1.92388 0.00001 0.00081 0.00000 0.00081 1.92469 A5 1.92559 0.00000 -0.00071 -0.00004 -0.00075 1.92485 A6 1.89273 0.00000 -0.00005 0.00004 -0.00001 1.89272 A7 2.06167 0.00001 -0.00009 0.00005 -0.00005 2.06162 A8 2.13178 -0.00002 0.00001 -0.00003 -0.00003 2.13176 A9 2.08972 0.00001 0.00010 -0.00001 0.00008 2.08980 A10 2.04483 0.00000 0.00006 -0.00002 0.00004 2.04487 A11 2.11922 0.00002 0.00012 0.00000 0.00012 2.11934 A12 2.11914 -0.00003 -0.00018 0.00002 -0.00016 2.11898 A13 2.21426 0.00000 -0.00005 0.00000 -0.00004 2.21422 A14 2.00884 -0.00001 -0.00003 -0.00004 -0.00008 2.00876 A15 2.06008 0.00002 0.00008 0.00005 0.00012 2.06020 A16 1.93757 0.00001 0.00002 0.00002 0.00004 1.93761 A17 2.14006 0.00004 0.00016 0.00007 0.00023 2.14029 A18 2.20556 -0.00005 -0.00018 -0.00009 -0.00027 2.20529 A19 2.16232 0.00001 0.00008 -0.00001 0.00007 2.16239 A20 2.28635 -0.00002 -0.00004 0.00002 -0.00002 2.28633 A21 1.83451 0.00001 -0.00004 -0.00001 -0.00005 1.83447 A22 2.11766 -0.00002 -0.00021 0.00002 -0.00018 2.11748 A23 2.21365 0.00001 0.00005 0.00007 0.00012 2.21377 A24 1.95187 0.00002 0.00016 -0.00010 0.00006 1.95193 A25 1.80791 0.00001 -0.00010 0.00018 0.00008 1.80799 A26 1.98674 -0.00004 -0.00005 -0.00016 -0.00021 1.98654 A27 2.17397 0.00000 -0.00020 0.00014 -0.00005 2.17391 A28 2.12248 0.00004 0.00024 0.00002 0.00026 2.12274 A29 1.84374 0.00000 0.00003 0.00009 0.00011 1.84385 A30 2.21100 -0.00003 -0.00012 -0.00003 -0.00015 2.21085 A31 2.22845 0.00003 0.00009 -0.00005 0.00003 2.22848 A32 1.89164 0.00000 0.00018 -0.00022 -0.00005 1.89159 A33 1.92358 0.00001 -0.00011 0.00031 0.00020 1.92378 A34 1.92401 0.00000 -0.00034 0.00008 -0.00026 1.92375 A35 1.91631 0.00000 0.00019 -0.00017 0.00002 1.91633 A36 1.91614 0.00000 0.00018 -0.00002 0.00016 1.91630 A37 1.89228 -0.00001 -0.00010 0.00002 -0.00007 1.89221 A38 1.87212 0.00000 -0.00013 0.00014 0.00001 1.87213 A39 1.92025 -0.00001 -0.00019 -0.00009 -0.00028 1.91997 A40 1.91976 0.00000 0.00016 -0.00002 0.00014 1.91989 A41 1.92996 0.00001 0.00034 0.00004 0.00038 1.93034 A42 1.93089 -0.00001 -0.00016 -0.00010 -0.00026 1.93063 A43 1.89111 0.00001 -0.00002 0.00003 0.00001 1.89112 D1 3.12326 0.00000 0.01626 0.00045 0.01671 3.13997 D2 -0.02448 0.00002 0.01875 0.00135 0.02010 -0.00438 D3 -1.06135 0.00000 0.01667 0.00043 0.01711 -1.04424 D4 2.07410 0.00002 0.01916 0.00133 0.02050 2.09459 D5 1.02391 0.00000 0.01664 0.00045 0.01709 1.04101 D6 -2.12383 0.00002 0.01913 0.00135 0.02048 -2.10335 D7 3.13971 0.00000 0.00095 0.00025 0.00119 3.14091 D8 -0.00260 0.00000 0.00116 0.00040 0.00156 -0.00104 D9 0.00412 -0.00002 -0.00148 -0.00063 -0.00211 0.00200 D10 -3.13820 -0.00001 -0.00127 -0.00048 -0.00174 -3.13994 D11 -3.13849 0.00000 -0.00105 -0.00053 -0.00158 -3.14008 D12 0.00417 -0.00001 -0.00164 -0.00066 -0.00230 0.00186 D13 -0.00314 0.00001 0.00148 0.00039 0.00186 -0.00128 D14 3.13951 0.00001 0.00089 0.00025 0.00114 3.14065 D15 -0.00371 0.00002 0.00100 0.00058 0.00158 -0.00213 D16 3.14068 0.00000 0.00033 0.00013 0.00045 3.14113 D17 3.13860 0.00001 0.00079 0.00043 0.00122 3.13982 D18 -0.00019 0.00000 0.00011 -0.00002 0.00009 -0.00011 D19 0.00190 -0.00001 -0.00040 -0.00022 -0.00063 0.00127 D20 -3.13974 -0.00001 -0.00045 -0.00031 -0.00077 -3.14050 D21 3.14062 0.00000 0.00029 0.00024 0.00053 3.14115 D22 -0.00101 0.00000 0.00025 0.00015 0.00039 -0.00062 D23 3.13408 0.00001 0.00432 0.00097 0.00528 3.13937 D24 -1.04892 0.00002 0.00454 0.00104 0.00559 -1.04333 D25 1.03306 0.00001 0.00450 0.00101 0.00552 1.03858 D26 -0.00497 0.00000 0.00370 0.00056 0.00426 -0.00071 D27 2.09521 0.00000 0.00393 0.00064 0.00457 2.09978 D28 -2.10600 0.00000 0.00389 0.00061 0.00450 -2.10151 D29 -0.00063 0.00000 0.00032 -0.00007 0.00025 -0.00038 D30 -3.14128 -0.00001 -0.00030 -0.00004 -0.00034 3.14157 D31 3.14101 0.00001 0.00037 0.00003 0.00039 3.14140 D32 0.00036 0.00000 -0.00025 0.00006 -0.00019 0.00016 D33 0.00135 -0.00001 -0.00089 -0.00002 -0.00090 0.00045 D34 -3.14116 0.00000 -0.00038 0.00010 -0.00028 -3.14144 D35 -3.14098 0.00000 -0.00041 -0.00004 -0.00045 -3.14142 D36 -0.00030 0.00001 0.00010 0.00008 0.00018 -0.00013 D37 3.14106 0.00000 0.00050 -0.00018 0.00032 3.14138 D38 -0.00030 0.00001 0.00002 -0.00017 -0.00016 -0.00045 D39 0.00028 -0.00001 -0.00003 -0.00015 -0.00019 0.00009 D40 -3.14108 0.00000 -0.00052 -0.00015 -0.00066 3.14145 D41 3.14080 0.00000 0.00042 0.00016 0.00058 3.14138 D42 0.00019 0.00000 -0.00012 0.00004 -0.00009 0.00010 D43 0.00000 0.00000 0.00010 -0.00015 -0.00004 -0.00004 D44 -3.14149 0.00000 0.00015 -0.00015 0.00000 -3.14149 D45 -0.00018 0.00000 -0.00004 0.00020 0.00015 -0.00003 D46 3.14117 0.00000 0.00044 0.00019 0.00063 -3.14138 D47 3.14131 0.00001 -0.00009 0.00020 0.00011 3.14142 D48 -0.00052 0.00000 0.00040 0.00019 0.00059 0.00007 D49 -3.13630 -0.00001 -0.00354 -0.00194 -0.00548 3.14140 D50 -1.03883 0.00000 -0.00326 -0.00211 -0.00537 -1.04419 D51 1.04935 -0.00001 -0.00366 -0.00183 -0.00549 1.04386 D52 0.00557 0.00000 -0.00413 -0.00193 -0.00606 -0.00049 D53 2.10305 0.00001 -0.00385 -0.00210 -0.00594 2.09711 D54 -2.09196 0.00000 -0.00425 -0.00182 -0.00607 -2.09803 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.032115 0.001800 NO RMS Displacement 0.006071 0.001200 NO Predicted change in Energy=-5.576956D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029577 -0.068659 0.003992 2 7 0 0.005179 -0.001723 1.464373 3 6 0 1.216682 -0.083140 2.145319 4 7 0 1.169777 -0.015691 3.550985 5 6 0 0.012574 0.129924 4.357592 6 6 0 -1.169971 0.203930 3.551329 7 6 0 -1.166716 0.140746 2.171116 8 7 0 -2.422398 0.235123 1.657424 9 6 0 -3.192490 0.356575 2.734860 10 7 0 -2.504767 0.345355 3.903774 11 6 0 -3.041231 0.457081 5.253992 12 1 0 -4.126697 0.556196 5.186154 13 1 0 -2.786547 -0.431237 5.836176 14 1 0 -2.620666 1.331033 5.756225 15 1 0 -4.269769 0.456497 2.711264 16 8 0 0.062151 0.181339 5.583861 17 6 0 2.470414 -0.106429 4.221596 18 1 0 2.287195 -0.039028 5.292230 19 1 0 2.953767 -1.054391 3.973195 20 1 0 3.119335 0.707833 3.890305 21 8 0 2.276357 -0.208266 1.548430 22 1 0 -0.998420 0.008716 -0.348363 23 1 0 0.630833 0.750260 -0.399164 24 1 0 0.471236 -1.014256 -0.320574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.462117 0.000000 3 C 2.448409 1.392141 0.000000 4 N 3.726127 2.389652 1.408065 0.000000 5 C 4.358160 2.896223 2.527732 1.418075 0.000000 6 C 3.754573 2.403883 2.784849 2.350033 1.433161 7 C 2.484228 1.375907 2.394029 2.718034 2.484255 8 N 2.972928 2.446731 3.685408 4.068439 3.637452 9 C 4.245018 3.459422 4.470090 4.453540 3.599593 10 N 4.669326 3.517239 4.138231 3.709055 2.566977 11 C 6.104815 4.883885 5.299576 4.566873 3.199420 12 H 6.672321 5.588858 6.181192 5.572564 4.242851 13 H 6.486631 5.204890 5.456138 4.587731 3.214994 14 H 6.486224 5.204930 5.455618 4.587396 3.214465 15 H 5.107787 4.476593 5.541899 5.524197 4.599511 16 O 5.585562 4.123948 3.636821 2.323412 1.228347 17 C 4.873119 3.700085 2.425554 1.466155 2.472921 18 H 5.750059 4.456622 3.324304 2.069082 2.464953 19 H 5.027636 4.012040 2.702207 2.107078 3.193897 20 H 5.025234 4.010809 2.700131 2.106989 3.194417 21 O 2.729982 2.282099 1.222638 2.296047 3.623600 22 H 1.089457 2.072035 3.336699 4.461680 4.814853 23 H 1.093011 2.104683 2.740833 4.059658 4.836713 24 H 1.092958 2.104392 2.739214 4.058825 4.837846 6 7 8 9 10 6 C 0.000000 7 C 1.381662 0.000000 8 N 2.270775 1.359971 0.000000 9 C 2.186437 2.113800 1.329910 0.000000 10 N 1.387768 2.198716 2.250561 1.356263 0.000000 11 C 2.542590 3.621878 3.656162 2.525670 1.457177 12 H 3.396907 4.245533 3.931878 2.630862 2.078367 13 H 2.870066 4.047676 4.247188 3.225461 2.101588 14 H 2.869921 4.047686 4.247411 3.225709 2.101563 15 H 3.221529 3.165501 2.138309 1.082160 2.132994 16 O 2.376936 3.627478 4.646803 4.328996 3.072241 17 C 3.714564 4.182616 5.534550 5.873095 5.005752 18 H 3.878371 4.658666 5.955437 6.059999 5.003845 19 H 4.332038 4.653409 5.994062 6.426568 5.635575 20 H 4.332086 4.652680 5.993330 6.426319 5.635787 21 O 4.007329 3.516290 4.720887 5.624496 5.358479 22 H 3.908341 2.528542 2.470254 3.800160 4.523613 23 H 4.375815 3.195156 3.717141 4.959324 5.339589 24 H 4.378260 3.197723 3.721093 4.963642 5.343244 11 12 13 14 15 11 C 0.000000 12 H 1.092091 0.000000 13 H 1.092204 1.787052 0.000000 14 H 1.092202 1.787032 1.771864 0.000000 15 H 2.823964 2.481026 3.571147 3.571574 0.000000 16 O 3.133021 4.224351 2.924721 2.923869 5.205099 17 C 5.635745 6.700099 5.508903 5.508219 6.930228 18 H 5.351607 6.442325 5.117867 5.116586 7.064043 19 H 6.313872 7.361945 6.067143 6.320106 7.486970 20 H 6.314672 7.362554 6.321656 6.067754 7.486799 21 O 6.515414 7.403820 6.638334 6.637455 6.681756 22 H 5.980007 6.380967 6.452865 6.453386 4.501506 23 H 6.747457 7.339450 7.207904 6.985582 5.811795 24 H 6.751151 7.343798 6.989894 7.210251 5.816553 16 17 18 19 20 16 O 0.000000 17 C 2.781782 0.000000 18 H 2.254868 1.088288 0.000000 19 H 3.533089 1.092687 1.793080 0.000000 20 H 3.534360 1.092645 1.793224 1.771924 0.000000 21 O 4.619438 2.682134 3.747639 2.655992 2.652212 22 H 6.028755 5.738518 6.527927 5.951960 5.950712 23 H 6.036858 5.046721 5.979839 5.269754 4.959233 24 H 6.038141 5.045014 5.979326 4.959941 5.263983 21 22 23 24 21 O 0.000000 22 H 3.790655 0.000000 23 H 2.723903 1.790790 0.000000 24 H 2.720525 1.790846 1.773460 0.000000 Stoichiometry C8H10N4O2 Framework group C1[X(C8H10N4O2)] Deg. of freedom 66 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 1.620496 2.602240 0.000456 2 7 0 1.012692 1.272443 -0.001157 3 6 0 1.856584 0.165240 -0.000060 4 7 0 1.249872 -1.105409 -0.000790 5 6 0 -0.140511 -1.384289 -0.000123 6 6 0 -0.907565 -0.173679 -0.000239 7 6 0 -0.351201 1.091015 -0.000480 8 7 0 -1.303007 2.062399 -0.000350 9 6 0 -2.445030 1.380898 0.000106 10 7 0 -2.279590 0.034763 0.000224 11 6 0 -3.315543 -0.990013 0.000448 12 1 0 -4.289203 -0.495391 0.001016 13 1 0 -3.222015 -1.621652 -0.885663 14 1 0 -3.221208 -1.622031 0.886202 15 1 0 -3.428833 1.831678 0.000242 16 8 0 -0.586463 -2.528825 0.000282 17 6 0 2.180142 -2.238637 -0.000197 18 1 0 1.581816 -3.147689 0.001455 19 1 0 2.817546 -2.199519 -0.886848 20 1 0 2.819236 -2.197078 0.885074 21 8 0 3.072778 0.290600 0.001104 22 1 0 0.814245 3.334953 -0.002405 23 1 0 2.244098 2.728690 0.889165 24 1 0 2.249796 2.727820 -0.884286 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0604657 0.7019611 0.4257551 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 927.2467673780 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 230 RedAO= T EigKep= 7.19D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/254260/Gau-26211.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000092 -0.000069 0.000029 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -680.376975216 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0092 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.000009250 -0.000015403 -0.000001915 2 7 0.000030209 0.000058659 0.000005973 3 6 -0.000017388 -0.000037264 -0.000036891 4 7 -0.000009699 0.000049667 0.000038506 5 6 0.000015567 -0.000031285 -0.000026278 6 6 -0.000001734 0.000016720 -0.000001204 7 6 -0.000050830 -0.000029337 0.000009291 8 7 0.000036530 0.000003274 -0.000028802 9 6 0.000021200 -0.000008777 0.000034469 10 7 -0.000018564 -0.000005238 0.000015466 11 6 0.000023033 0.000005239 -0.000024968 12 1 -0.000006026 -0.000001453 0.000008913 13 1 -0.000001647 -0.000001150 0.000003082 14 1 0.000000072 -0.000001277 0.000003209 15 1 0.000005873 0.000003753 -0.000002463 16 8 -0.000002124 0.000003090 0.000003070 17 6 -0.000006603 -0.000016101 -0.000010832 18 1 0.000002579 0.000002659 -0.000001997 19 1 0.000000927 0.000002764 -0.000002193 20 1 0.000002804 0.000006127 0.000006330 21 8 -0.000005200 -0.000007829 0.000011130 22 1 -0.000002364 0.000001696 -0.000002544 23 1 -0.000004087 0.000001782 0.000000710 24 1 -0.000003277 -0.000000317 -0.000000063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058659 RMS 0.000018347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036207 RMS 0.000008032 Search for a local minimum. Step number 25 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 DE= -1.08D-06 DEPred=-5.58D-08 R= 1.94D+01 TightC=F SS= 1.41D+00 RLast= 4.99D-02 DXNew= 2.7256D+00 1.4975D-01 Trust test= 1.94D+01 RLast= 4.99D-02 DXMaxT set to 1.62D+00 ITU= 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00021 0.00055 0.00089 0.00494 0.00777 Eigenvalues --- 0.01351 0.01520 0.01667 0.01822 0.02426 Eigenvalues --- 0.02747 0.02875 0.03703 0.04722 0.05492 Eigenvalues --- 0.07621 0.07664 0.07773 0.07799 0.07804 Eigenvalues --- 0.07860 0.15640 0.15745 0.15856 0.15957 Eigenvalues --- 0.15990 0.16016 0.16060 0.16149 0.16446 Eigenvalues --- 0.17123 0.22523 0.24100 0.24614 0.24994 Eigenvalues --- 0.25048 0.25184 0.25397 0.25733 0.26101 Eigenvalues --- 0.28865 0.32017 0.32030 0.32044 0.32139 Eigenvalues --- 0.32159 0.32200 0.32286 0.32343 0.32802 Eigenvalues --- 0.33353 0.37727 0.38320 0.39739 0.40046 Eigenvalues --- 0.41981 0.44903 0.45568 0.46412 0.47132 Eigenvalues --- 0.52531 0.55706 0.64606 0.70649 1.00025 Eigenvalues --- 1.01486 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-1.71042302D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.27999 -0.30636 -0.50745 0.68157 -0.14776 Iteration 1 RMS(Cart)= 0.00113529 RMS(Int)= 0.00000166 Iteration 2 RMS(Cart)= 0.00000173 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76300 0.00000 0.00003 -0.00001 0.00002 2.76302 R2 2.05878 0.00000 -0.00001 0.00001 0.00001 2.05878 R3 2.06549 0.00000 -0.00005 0.00000 -0.00005 2.06544 R4 2.06539 0.00000 0.00004 0.00001 0.00005 2.06544 R5 2.63076 -0.00001 -0.00013 0.00004 -0.00010 2.63067 R6 2.60009 0.00000 0.00008 -0.00003 0.00005 2.60014 R7 2.66086 0.00002 0.00015 -0.00002 0.00013 2.66099 R8 2.31045 -0.00001 0.00000 -0.00001 -0.00001 2.31044 R9 2.67977 -0.00003 -0.00018 0.00001 -0.00017 2.67960 R10 2.77063 0.00000 0.00001 0.00000 0.00000 2.77063 R11 2.70828 -0.00001 0.00007 -0.00005 0.00002 2.70830 R12 2.32124 0.00000 0.00003 -0.00001 0.00002 2.32126 R13 2.61096 0.00000 -0.00002 0.00000 -0.00002 2.61094 R14 2.62250 -0.00002 -0.00003 -0.00001 -0.00004 2.62246 R15 2.56997 -0.00004 -0.00014 0.00001 -0.00014 2.56984 R16 2.51317 0.00002 0.00013 -0.00004 0.00009 2.51326 R17 2.56297 -0.00001 -0.00005 0.00000 -0.00005 2.56292 R18 2.04499 -0.00001 -0.00001 -0.00001 -0.00002 2.04497 R19 2.75367 -0.00002 0.00001 -0.00004 -0.00003 2.75364 R20 2.06375 0.00001 -0.00001 0.00003 0.00002 2.06377 R21 2.06397 0.00000 -0.00002 0.00001 -0.00001 2.06395 R22 2.06396 0.00000 0.00001 0.00000 0.00001 2.06397 R23 2.05657 0.00000 0.00000 0.00000 0.00000 2.05657 R24 2.06488 0.00000 -0.00003 0.00000 -0.00002 2.06485 R25 2.06480 0.00000 0.00000 0.00002 0.00003 2.06483 A1 1.87973 0.00000 -0.00001 0.00002 0.00001 1.87974 A2 1.92121 0.00000 -0.00017 -0.00002 -0.00019 1.92103 A3 1.92086 0.00000 0.00016 0.00001 0.00017 1.92103 A4 1.92469 0.00000 0.00013 -0.00002 0.00011 1.92480 A5 1.92485 0.00000 -0.00011 -0.00002 -0.00013 1.92472 A6 1.89272 0.00000 0.00001 0.00001 0.00002 1.89274 A7 2.06162 0.00002 0.00001 0.00005 0.00007 2.06169 A8 2.13176 -0.00001 -0.00004 -0.00004 -0.00008 2.13167 A9 2.08980 0.00000 0.00003 -0.00002 0.00002 2.08982 A10 2.04487 0.00000 0.00001 0.00000 0.00001 2.04488 A11 2.11934 0.00001 0.00005 0.00004 0.00009 2.11942 A12 2.11898 -0.00001 -0.00006 -0.00004 -0.00009 2.11889 A13 2.21422 0.00000 -0.00001 -0.00001 -0.00002 2.21420 A14 2.00876 0.00000 -0.00003 0.00003 0.00000 2.00876 A15 2.06020 0.00000 0.00004 -0.00001 0.00003 2.06023 A16 1.93761 0.00000 0.00001 0.00002 0.00003 1.93764 A17 2.14029 0.00000 0.00012 -0.00007 0.00005 2.14033 A18 2.20529 -0.00001 -0.00013 0.00005 -0.00008 2.20521 A19 2.16239 0.00000 0.00003 -0.00002 0.00001 2.16240 A20 2.28633 -0.00001 -0.00002 0.00001 -0.00001 2.28632 A21 1.83447 0.00000 -0.00002 0.00001 -0.00001 1.83446 A22 2.11748 0.00000 -0.00007 0.00002 -0.00005 2.11744 A23 2.21377 -0.00001 0.00002 -0.00005 -0.00003 2.21374 A24 1.95193 0.00002 0.00005 0.00003 0.00008 1.95201 A25 1.80799 -0.00002 -0.00001 -0.00006 -0.00008 1.80791 A26 1.98654 0.00001 -0.00005 0.00009 0.00004 1.98658 A27 2.17391 -0.00001 -0.00005 -0.00003 -0.00008 2.17383 A28 2.12274 0.00000 0.00010 -0.00006 0.00004 2.12278 A29 1.84385 -0.00001 0.00002 -0.00006 -0.00003 1.84382 A30 2.21085 0.00000 -0.00009 0.00004 -0.00005 2.21080 A31 2.22848 0.00002 0.00006 0.00002 0.00008 2.22856 A32 1.89159 0.00001 -0.00001 0.00009 0.00008 1.89167 A33 1.92378 0.00000 -0.00002 -0.00002 -0.00004 1.92374 A34 1.92375 0.00000 0.00003 0.00000 0.00003 1.92378 A35 1.91633 -0.00001 0.00005 -0.00007 -0.00001 1.91631 A36 1.91630 0.00000 -0.00001 -0.00001 -0.00002 1.91628 A37 1.89221 0.00000 -0.00004 0.00001 -0.00003 1.89218 A38 1.87213 0.00000 -0.00001 -0.00002 -0.00002 1.87210 A39 1.91997 0.00000 -0.00004 0.00004 0.00000 1.91997 A40 1.91989 0.00001 -0.00001 0.00007 0.00006 1.91995 A41 1.93034 0.00000 0.00007 0.00000 0.00007 1.93041 A42 1.93063 -0.00001 -0.00004 -0.00008 -0.00012 1.93050 A43 1.89112 0.00000 0.00003 -0.00001 0.00002 1.89115 D1 3.13997 0.00000 0.00240 0.00001 0.00241 -3.14081 D2 -0.00438 0.00001 0.00348 0.00058 0.00406 -0.00032 D3 -1.04424 -0.00001 0.00244 0.00000 0.00244 -1.04181 D4 2.09459 0.00000 0.00353 0.00056 0.00409 2.09868 D5 1.04101 0.00000 0.00245 0.00001 0.00246 1.04346 D6 -2.10335 0.00001 0.00354 0.00057 0.00411 -2.09923 D7 3.14091 0.00000 0.00018 0.00019 0.00037 3.14128 D8 -0.00104 0.00000 0.00038 0.00020 0.00058 -0.00046 D9 0.00200 -0.00001 -0.00088 -0.00036 -0.00124 0.00076 D10 -3.13994 -0.00001 -0.00068 -0.00035 -0.00104 -3.14098 D11 -3.14008 0.00000 -0.00053 -0.00033 -0.00086 -3.14094 D12 0.00186 -0.00001 -0.00069 -0.00039 -0.00107 0.00079 D13 -0.00128 0.00001 0.00058 0.00024 0.00082 -0.00047 D14 3.14065 0.00000 0.00042 0.00019 0.00061 3.14126 D15 -0.00213 0.00001 0.00095 0.00037 0.00133 -0.00080 D16 3.14113 0.00000 0.00015 0.00011 0.00026 3.14139 D17 3.13982 0.00001 0.00076 0.00036 0.00112 3.14094 D18 -0.00011 0.00000 -0.00004 0.00010 0.00005 -0.00005 D19 0.00127 -0.00001 -0.00060 -0.00021 -0.00081 0.00045 D20 -3.14050 0.00000 -0.00062 -0.00004 -0.00066 -3.14116 D21 3.14115 0.00000 0.00022 0.00006 0.00028 3.14143 D22 -0.00062 0.00000 0.00020 0.00023 0.00043 -0.00019 D23 3.13937 0.00000 0.00095 0.00054 0.00149 3.14085 D24 -1.04333 0.00001 0.00101 0.00055 0.00156 -1.04177 D25 1.03858 0.00001 0.00101 0.00060 0.00162 1.04019 D26 -0.00071 0.00000 0.00022 0.00030 0.00052 -0.00019 D27 2.09978 0.00000 0.00028 0.00031 0.00059 2.10037 D28 -2.10151 0.00000 0.00029 0.00036 0.00065 -2.10086 D29 -0.00038 0.00000 0.00022 0.00006 0.00028 -0.00010 D30 3.14157 0.00000 -0.00014 0.00012 -0.00002 3.14155 D31 3.14140 0.00000 0.00024 -0.00012 0.00012 3.14152 D32 0.00016 0.00000 -0.00012 -0.00006 -0.00018 -0.00002 D33 0.00045 0.00000 -0.00024 -0.00008 -0.00033 0.00012 D34 -3.14144 0.00000 -0.00011 -0.00004 -0.00015 -3.14159 D35 -3.14142 0.00000 0.00004 -0.00013 -0.00009 -3.14151 D36 -0.00013 0.00000 0.00017 -0.00008 0.00009 -0.00004 D37 3.14138 0.00000 0.00012 0.00007 0.00020 3.14158 D38 -0.00045 0.00000 0.00060 -0.00003 0.00057 0.00011 D39 0.00009 0.00000 -0.00019 0.00012 -0.00006 0.00003 D40 3.14145 0.00000 0.00029 0.00002 0.00031 -3.14143 D41 3.14138 0.00000 0.00006 0.00005 0.00011 3.14149 D42 0.00010 0.00000 -0.00008 0.00001 -0.00008 0.00003 D43 -0.00004 0.00000 -0.00004 0.00008 0.00004 0.00000 D44 -3.14149 0.00000 -0.00001 -0.00008 -0.00009 -3.14158 D45 -0.00003 0.00000 0.00015 -0.00013 0.00002 -0.00002 D46 -3.14138 0.00000 -0.00033 -0.00003 -0.00036 3.14144 D47 3.14142 0.00000 0.00012 0.00002 0.00014 3.14156 D48 0.00007 0.00000 -0.00036 0.00013 -0.00024 -0.00016 D49 3.14140 0.00000 0.00081 -0.00023 0.00058 -3.14121 D50 -1.04419 0.00000 0.00085 -0.00027 0.00059 -1.04361 D51 1.04386 0.00000 0.00081 -0.00027 0.00054 1.04440 D52 -0.00049 0.00000 0.00139 -0.00035 0.00103 0.00054 D53 2.09711 0.00000 0.00143 -0.00040 0.00104 2.09814 D54 -2.09803 0.00000 0.00138 -0.00039 0.00099 -2.09704 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.006047 0.001800 NO RMS Displacement 0.001135 0.001200 YES Predicted change in Energy=-5.501693D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029508 -0.068743 0.003974 2 7 0 0.005270 -0.000921 1.464327 3 6 0 1.216661 -0.082958 2.145294 4 7 0 1.169785 -0.015087 3.551010 5 6 0 0.012585 0.130022 4.357553 6 6 0 -1.169965 0.204081 3.551281 7 6 0 -1.166718 0.141053 2.171072 8 7 0 -2.422317 0.235252 1.657338 9 6 0 -3.192453 0.356350 2.734842 10 7 0 -2.504773 0.345109 3.903752 11 6 0 -3.041149 0.456892 5.253983 12 1 0 -4.126727 0.555028 5.186332 13 1 0 -2.785580 -0.430982 5.836443 14 1 0 -2.621271 1.331385 5.755858 15 1 0 -4.269733 0.456126 2.711180 16 8 0 0.062046 0.181191 5.583847 17 6 0 2.470389 -0.106168 4.221639 18 1 0 2.287034 -0.039922 5.292322 19 1 0 2.954040 -1.053701 3.972243 20 1 0 3.119128 0.708676 3.891380 21 8 0 2.276330 -0.208746 1.548545 22 1 0 -0.998216 0.011786 -0.348478 23 1 0 0.633492 0.748016 -0.399407 24 1 0 0.468036 -1.015948 -0.320237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.462128 0.000000 3 C 2.448425 1.392090 0.000000 4 N 3.726201 2.389673 1.408134 0.000000 5 C 4.358146 2.896196 2.527696 1.417984 0.000000 6 C 3.754538 2.403868 2.784812 2.349992 1.433172 7 C 2.484206 1.375935 2.394022 2.718060 2.484265 8 N 2.972788 2.446673 3.685311 4.068397 3.637441 9 C 4.244923 3.459376 4.469994 4.453450 3.599539 10 N 4.669274 3.517221 4.138175 3.708982 2.566961 11 C 6.104737 4.883825 5.299466 4.566711 3.199332 12 H 6.672347 5.588899 6.181160 5.572463 4.242807 13 H 6.486419 5.204728 5.455606 4.587056 3.214276 14 H 6.486228 5.204901 5.455847 4.587641 3.214923 15 H 5.107634 4.476514 5.541783 5.524102 4.599470 16 O 5.585562 4.123934 3.636833 2.323368 1.228357 17 C 4.873192 3.700089 2.425609 1.466155 2.472865 18 H 5.750120 4.456626 3.324355 2.069065 2.464913 19 H 5.026946 4.011637 2.701586 2.107065 3.194029 20 H 5.026137 4.011262 2.700904 2.107042 3.194178 21 O 2.730111 2.282104 1.222632 2.296042 3.623511 22 H 1.089460 2.072054 3.336698 4.461720 4.814812 23 H 1.092982 2.104537 2.739728 4.059030 4.836952 24 H 1.092985 2.104543 2.740393 4.059646 4.837603 6 7 8 9 10 6 C 0.000000 7 C 1.381652 0.000000 8 N 2.270766 1.359899 0.000000 9 C 2.186371 2.113716 1.329958 0.000000 10 N 1.387745 2.198684 2.250609 1.356237 0.000000 11 C 2.542526 3.621821 3.656218 2.525683 1.457161 12 H 3.396910 4.245565 3.932056 2.630997 2.078416 13 H 2.869753 4.047578 4.247440 3.225735 2.101539 14 H 2.870063 4.047630 4.247229 3.225443 2.101574 15 H 3.221468 3.165390 2.138297 1.082149 2.132987 16 O 2.376909 3.627465 4.646767 4.328888 3.072157 17 C 3.714541 4.182641 5.534508 5.873012 5.005691 18 H 3.878351 4.658686 5.955402 6.059910 5.003778 19 H 4.332048 4.653202 5.993779 6.426412 5.635601 20 H 4.332044 4.652970 5.993554 6.426334 5.635655 21 O 4.007284 3.516315 4.720831 5.624431 5.358423 22 H 3.908273 2.528484 2.470081 3.800034 4.523525 23 H 4.376787 3.196329 3.719018 4.961328 5.341182 24 H 4.377233 3.196512 3.718930 4.961440 5.341550 11 12 13 14 15 11 C 0.000000 12 H 1.092102 0.000000 13 H 1.092198 1.787046 0.000000 14 H 1.092207 1.787033 1.771844 0.000000 15 H 2.824051 2.481251 3.571685 3.571214 0.000000 16 O 3.132833 4.224167 2.923617 2.924504 5.205008 17 C 5.635586 6.699982 5.508022 5.508665 6.930144 18 H 5.351433 6.442168 5.116680 5.117305 7.063961 19 H 6.314035 7.362016 6.066816 6.320919 7.486838 20 H 6.314199 7.362264 6.320417 6.067638 7.486783 21 O 6.515284 7.403782 6.637650 6.637770 6.681670 22 H 5.979905 6.380973 6.453213 6.452795 4.501307 23 H 6.748968 7.341486 7.208739 6.987209 5.813998 24 H 6.749486 7.341806 6.988055 7.209211 5.814030 16 17 18 19 20 16 O 0.000000 17 C 2.781781 0.000000 18 H 2.254873 1.088288 0.000000 19 H 3.533533 1.092673 1.793113 0.000000 20 H 3.533899 1.092660 1.793159 1.771939 0.000000 21 O 4.619390 2.682091 3.747597 2.654723 2.653459 22 H 6.028708 5.738562 6.527952 5.951824 5.951014 23 H 6.037149 5.045581 5.979199 5.267110 4.958910 24 H 6.037895 5.046361 5.980151 4.960547 5.266910 21 22 23 24 21 O 0.000000 22 H 3.790776 0.000000 23 H 2.721916 1.790838 0.000000 24 H 2.722838 1.790790 1.773475 0.000000 Stoichiometry C8H10N4O2 Framework group C1[X(C8H10N4O2)] Deg. of freedom 66 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 1.620458 2.602272 0.000266 2 7 0 1.012714 1.272436 -0.000437 3 6 0 1.856557 0.165257 -0.000010 4 7 0 1.249804 -1.105447 -0.000305 5 6 0 -0.140499 -1.384264 -0.000085 6 6 0 -0.907556 -0.173642 -0.000108 7 6 0 -0.351213 1.091049 -0.000208 8 7 0 -1.302906 2.062443 -0.000200 9 6 0 -2.444961 1.380901 -0.000063 10 7 0 -2.279560 0.034787 0.000013 11 6 0 -3.315448 -0.990032 0.000335 12 1 0 -4.289180 -0.495531 -0.000047 13 1 0 -3.221304 -1.622274 -0.885273 14 1 0 -3.221620 -1.621459 0.886570 15 1 0 -3.428721 1.831746 -0.000027 16 8 0 -0.586545 -2.528775 0.000071 17 6 0 2.180068 -2.238681 -0.000103 18 1 0 1.581718 -3.147717 0.000402 19 1 0 2.818059 -2.198766 -0.886280 20 1 0 2.818564 -2.198007 0.885658 21 8 0 3.072759 0.290492 0.000442 22 1 0 0.814170 3.334955 0.000609 23 1 0 2.246897 2.727842 0.887067 24 1 0 2.246892 2.728788 -0.886408 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0604537 0.7019911 0.4257642 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 927.2536716814 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 230 RedAO= T EigKep= 7.19D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/254260/Gau-26211.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000008 -0.000007 0.000006 Ang= 0.00 deg. 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. SCF Done: E(RB3LYP) = -680.376975319 A.U. after 7 cycles NFock= 7 Conv=0.55D-08 -V/T= 2.0092 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.000001799 -0.000010771 0.000002320 2 7 -0.000002464 0.000030564 -0.000006339 3 6 0.000008737 -0.000019759 0.000007496 4 7 0.000014227 0.000015134 -0.000009123 5 6 -0.000017689 -0.000002105 -0.000003068 6 6 0.000015635 0.000003055 0.000004341 7 6 0.000024545 -0.000016754 0.000006633 8 7 -0.000022523 0.000001824 0.000010592 9 6 -0.000001463 0.000002661 -0.000011290 10 7 -0.000011520 0.000000149 0.000008069 11 6 0.000008298 -0.000001765 -0.000009840 12 1 0.000001214 -0.000000821 0.000001930 13 1 -0.000001009 -0.000001084 0.000002815 14 1 0.000000208 0.000000330 0.000001002 15 1 -0.000002326 0.000001615 0.000003477 16 8 0.000001468 -0.000002105 0.000004511 17 6 -0.000006442 -0.000005448 -0.000005272 18 1 0.000002177 0.000000797 -0.000000472 19 1 0.000000123 0.000001387 -0.000002616 20 1 0.000000430 0.000001787 0.000000112 21 8 -0.000006012 -0.000001898 -0.000003848 22 1 -0.000000101 0.000001032 0.000000515 23 1 -0.000003315 0.000001539 -0.000001519 24 1 -0.000000399 0.000000636 -0.000000425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030564 RMS 0.000008374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020090 RMS 0.000003646 Search for a local minimum. Step number 26 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 DE= -1.03D-07 DEPred=-5.50D-08 R= 1.87D+00 Trust test= 1.87D+00 RLast= 9.60D-03 DXMaxT set to 1.62D+00 ITU= 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00021 0.00059 0.00089 0.00499 0.00785 Eigenvalues --- 0.00882 0.01458 0.01582 0.01777 0.02424 Eigenvalues --- 0.02738 0.02864 0.03733 0.04721 0.05497 Eigenvalues --- 0.07620 0.07661 0.07756 0.07793 0.07800 Eigenvalues --- 0.07849 0.15652 0.15702 0.15848 0.15930 Eigenvalues --- 0.15984 0.16011 0.16026 0.16153 0.16466 Eigenvalues --- 0.17170 0.22307 0.24100 0.24772 0.24964 Eigenvalues --- 0.24995 0.25167 0.25374 0.25818 0.26210 Eigenvalues --- 0.28648 0.32014 0.32026 0.32043 0.32143 Eigenvalues --- 0.32164 0.32196 0.32288 0.32351 0.32776 Eigenvalues --- 0.33379 0.37647 0.38299 0.39481 0.39786 Eigenvalues --- 0.41943 0.44027 0.45579 0.46660 0.47251 Eigenvalues --- 0.52285 0.55559 0.64888 0.69486 0.99984 Eigenvalues --- 1.01533 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-3.50652542D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.27059 -0.15279 -0.42651 0.61046 -0.30174 Iteration 1 RMS(Cart)= 0.00019359 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76302 0.00000 0.00000 0.00000 0.00000 2.76302 R2 2.05878 0.00000 0.00000 -0.00001 0.00000 2.05878 R3 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R4 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R5 2.63067 0.00000 -0.00002 0.00001 -0.00001 2.63066 R6 2.60014 0.00000 0.00002 -0.00002 0.00001 2.60015 R7 2.66099 0.00000 0.00003 -0.00001 0.00002 2.66101 R8 2.31044 0.00000 -0.00001 0.00000 -0.00001 2.31043 R9 2.67960 0.00001 -0.00004 0.00005 0.00000 2.67961 R10 2.77063 -0.00001 -0.00001 -0.00002 -0.00003 2.77061 R11 2.70830 -0.00001 -0.00001 -0.00001 -0.00002 2.70828 R12 2.32126 0.00000 0.00001 0.00000 0.00001 2.32127 R13 2.61094 0.00000 -0.00002 0.00001 -0.00001 2.61094 R14 2.62246 0.00001 0.00001 0.00001 0.00002 2.62248 R15 2.56984 0.00002 -0.00003 0.00004 0.00001 2.56985 R16 2.51326 -0.00001 0.00002 -0.00002 0.00000 2.51326 R17 2.56292 0.00000 -0.00002 0.00001 0.00000 2.56291 R18 2.04497 0.00000 0.00000 0.00000 0.00000 2.04497 R19 2.75364 -0.00001 -0.00003 -0.00001 -0.00004 2.75360 R20 2.06377 0.00000 0.00001 0.00000 0.00000 2.06378 R21 2.06395 0.00000 0.00000 0.00001 0.00000 2.06396 R22 2.06397 0.00000 0.00001 -0.00001 0.00000 2.06397 R23 2.05657 0.00000 0.00001 -0.00001 0.00000 2.05657 R24 2.06485 0.00000 0.00000 -0.00001 -0.00001 2.06484 R25 2.06483 0.00000 0.00001 0.00000 0.00001 2.06484 A1 1.87974 0.00000 0.00002 -0.00002 0.00000 1.87974 A2 1.92103 0.00000 -0.00002 0.00001 0.00000 1.92102 A3 1.92103 0.00000 0.00000 0.00001 0.00001 1.92104 A4 1.92480 0.00000 -0.00001 -0.00001 -0.00002 1.92477 A5 1.92472 0.00000 0.00000 0.00001 0.00001 1.92473 A6 1.89274 0.00000 0.00002 -0.00001 0.00001 1.89275 A7 2.06169 0.00000 0.00003 -0.00002 0.00001 2.06170 A8 2.13167 0.00000 -0.00003 0.00002 -0.00001 2.13166 A9 2.08982 0.00000 0.00000 0.00000 0.00000 2.08982 A10 2.04488 0.00000 0.00000 -0.00001 -0.00001 2.04487 A11 2.11942 0.00000 0.00004 -0.00005 -0.00001 2.11941 A12 2.11889 0.00001 -0.00004 0.00006 0.00002 2.11890 A13 2.21420 0.00000 -0.00001 0.00002 0.00000 2.21420 A14 2.00876 0.00000 0.00000 -0.00001 -0.00001 2.00875 A15 2.06023 0.00000 0.00001 -0.00001 0.00000 2.06023 A16 1.93764 0.00000 0.00002 -0.00002 0.00000 1.93764 A17 2.14033 0.00000 0.00000 0.00001 0.00001 2.14035 A18 2.20521 0.00000 -0.00003 0.00001 -0.00001 2.20520 A19 2.16240 0.00000 -0.00001 0.00001 0.00000 2.16240 A20 2.28632 0.00000 0.00001 0.00000 0.00000 2.28633 A21 1.83446 0.00000 0.00000 0.00000 0.00000 1.83446 A22 2.11744 0.00000 0.00000 0.00001 0.00001 2.11744 A23 2.21374 0.00000 0.00000 0.00000 0.00000 2.21374 A24 1.95201 -0.00001 0.00000 -0.00001 -0.00001 1.95200 A25 1.80791 0.00001 0.00002 0.00000 0.00002 1.80793 A26 1.98658 0.00000 -0.00002 0.00000 -0.00002 1.98656 A27 2.17383 0.00000 0.00000 0.00002 0.00001 2.17384 A28 2.12278 0.00000 0.00002 -0.00002 0.00000 2.12278 A29 1.84382 0.00000 0.00001 0.00000 0.00001 1.84383 A30 2.21080 0.00000 -0.00002 0.00001 -0.00001 2.21079 A31 2.22856 0.00000 0.00002 -0.00001 0.00000 2.22857 A32 1.89167 0.00000 0.00000 0.00000 0.00000 1.89166 A33 1.92374 0.00000 0.00000 0.00002 0.00003 1.92377 A34 1.92378 0.00000 0.00004 -0.00002 0.00002 1.92380 A35 1.91631 0.00000 -0.00003 0.00000 -0.00003 1.91628 A36 1.91628 0.00000 -0.00002 0.00000 -0.00001 1.91627 A37 1.89218 0.00000 0.00000 0.00000 0.00000 1.89218 A38 1.87210 0.00000 0.00001 -0.00001 0.00001 1.87211 A39 1.91997 0.00000 0.00001 -0.00001 0.00000 1.91997 A40 1.91995 0.00000 0.00001 0.00000 0.00001 1.91996 A41 1.93041 0.00000 0.00000 0.00003 0.00003 1.93044 A42 1.93050 0.00000 -0.00005 0.00000 -0.00005 1.93045 A43 1.89115 0.00000 0.00001 0.00000 0.00001 1.89115 D1 -3.14081 0.00000 -0.00018 -0.00019 -0.00037 -3.14118 D2 -0.00032 0.00000 0.00031 0.00007 0.00038 0.00006 D3 -1.04181 0.00000 -0.00020 -0.00021 -0.00041 -1.04221 D4 2.09868 0.00000 0.00029 0.00006 0.00035 2.09903 D5 1.04346 0.00000 -0.00019 -0.00020 -0.00039 1.04307 D6 -2.09923 0.00000 0.00030 0.00007 0.00036 -2.09887 D7 3.14128 0.00000 0.00007 0.00010 0.00017 3.14145 D8 -0.00046 0.00000 0.00014 0.00016 0.00029 -0.00017 D9 0.00076 0.00000 -0.00041 -0.00015 -0.00056 0.00020 D10 -3.14098 0.00000 -0.00034 -0.00010 -0.00044 -3.14142 D11 -3.14094 0.00000 -0.00028 -0.00015 -0.00043 -3.14137 D12 0.00079 0.00000 -0.00029 -0.00025 -0.00054 0.00026 D13 -0.00047 0.00000 0.00021 0.00012 0.00033 -0.00013 D14 3.14126 0.00000 0.00021 0.00002 0.00023 3.14149 D15 -0.00080 0.00000 0.00047 0.00013 0.00060 -0.00020 D16 3.14139 0.00000 0.00009 0.00004 0.00013 3.14152 D17 3.14094 0.00000 0.00040 0.00008 0.00048 3.14142 D18 -0.00005 0.00000 0.00002 -0.00001 0.00001 -0.00004 D19 0.00045 0.00000 -0.00028 -0.00007 -0.00034 0.00011 D20 -3.14116 0.00000 -0.00022 -0.00012 -0.00034 -3.14150 D21 3.14143 0.00000 0.00011 0.00003 0.00014 3.14157 D22 -0.00019 0.00000 0.00017 -0.00002 0.00015 -0.00004 D23 3.14085 0.00000 0.00029 0.00030 0.00059 3.14145 D24 -1.04177 0.00000 0.00031 0.00032 0.00063 -1.04114 D25 1.04019 0.00000 0.00034 0.00031 0.00065 1.04084 D26 -0.00019 0.00000 -0.00005 0.00022 0.00017 -0.00003 D27 2.10037 0.00000 -0.00004 0.00024 0.00020 2.10057 D28 -2.10086 0.00000 -0.00001 0.00023 0.00022 -2.10064 D29 -0.00010 0.00000 0.00004 0.00002 0.00006 -0.00003 D30 3.14155 0.00000 0.00004 -0.00005 -0.00001 3.14154 D31 3.14152 0.00000 -0.00001 0.00007 0.00006 3.14158 D32 -0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00004 D33 0.00012 0.00000 -0.00002 -0.00005 -0.00008 0.00005 D34 -3.14159 0.00000 -0.00002 0.00003 0.00001 -3.14157 D35 -3.14151 0.00000 -0.00002 0.00001 -0.00001 -3.14153 D36 -0.00004 0.00000 -0.00002 0.00009 0.00008 0.00004 D37 3.14158 0.00000 0.00001 -0.00002 -0.00002 3.14156 D38 0.00011 0.00000 0.00017 -0.00007 0.00010 0.00021 D39 0.00003 0.00000 0.00000 -0.00009 -0.00008 -0.00005 D40 -3.14143 0.00000 0.00017 -0.00014 0.00003 -3.14140 D41 3.14149 0.00000 0.00003 0.00003 0.00006 3.14156 D42 0.00003 0.00000 0.00002 -0.00006 -0.00003 -0.00001 D43 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00003 D44 -3.14158 0.00000 -0.00006 0.00003 -0.00003 3.14158 D45 -0.00002 0.00000 0.00001 0.00006 0.00007 0.00005 D46 3.14144 0.00000 -0.00016 0.00011 -0.00005 3.14140 D47 3.14156 0.00000 0.00005 0.00003 0.00007 -3.14155 D48 -0.00016 0.00000 -0.00012 0.00008 -0.00004 -0.00021 D49 -3.14121 0.00000 0.00039 -0.00037 0.00002 -3.14119 D50 -1.04361 0.00000 0.00036 -0.00037 -0.00001 -1.04361 D51 1.04440 0.00000 0.00038 -0.00036 0.00002 1.04442 D52 0.00054 0.00000 0.00059 -0.00043 0.00016 0.00070 D53 2.09814 0.00000 0.00056 -0.00043 0.00013 2.09827 D54 -2.09704 0.00000 0.00059 -0.00042 0.00016 -2.09688 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000711 0.001800 YES RMS Displacement 0.000194 0.001200 YES Predicted change in Energy=-1.242183D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4621 -DE/DX = 0.0 ! ! R2 R(1,22) 1.0895 -DE/DX = 0.0 ! ! R3 R(1,23) 1.093 -DE/DX = 0.0 ! ! R4 R(1,24) 1.093 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3921 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3759 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4081 -DE/DX = 0.0 ! ! R8 R(3,21) 1.2226 -DE/DX = 0.0 ! ! R9 R(4,5) 1.418 -DE/DX = 0.0 ! ! R10 R(4,17) 1.4662 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4332 -DE/DX = 0.0 ! ! R12 R(5,16) 1.2284 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3817 -DE/DX = 0.0 ! ! R14 R(6,10) 1.3877 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3599 -DE/DX = 0.0 ! ! R16 R(8,9) 1.33 -DE/DX = 0.0 ! ! R17 R(9,10) 1.3562 -DE/DX = 0.0 ! ! R18 R(9,15) 1.0821 -DE/DX = 0.0 ! ! R19 R(10,11) 1.4572 -DE/DX = 0.0 ! ! R20 R(11,12) 1.0921 -DE/DX = 0.0 ! ! R21 R(11,13) 1.0922 -DE/DX = 0.0 ! ! R22 R(11,14) 1.0922 -DE/DX = 0.0 ! ! R23 R(17,18) 1.0883 -DE/DX = 0.0 ! ! R24 R(17,19) 1.0927 -DE/DX = 0.0 ! ! R25 R(17,20) 1.0927 -DE/DX = 0.0 ! ! A1 A(2,1,22) 107.7011 -DE/DX = 0.0 ! ! A2 A(2,1,23) 110.0667 -DE/DX = 0.0 ! ! A3 A(2,1,24) 110.067 -DE/DX = 0.0 ! ! A4 A(22,1,23) 110.2829 -DE/DX = 0.0 ! ! A5 A(22,1,24) 110.2783 -DE/DX = 0.0 ! ! A6 A(23,1,24) 108.4463 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.1262 -DE/DX = 0.0 ! ! A8 A(1,2,7) 122.1359 -DE/DX = 0.0 ! ! A9 A(3,2,7) 119.7378 -DE/DX = 0.0 ! ! A10 A(2,3,4) 117.1627 -DE/DX = 0.0 ! ! A11 A(2,3,21) 121.434 -DE/DX = 0.0 ! ! A12 A(4,3,21) 121.4033 -DE/DX = 0.0 ! ! A13 A(3,4,5) 126.8641 -DE/DX = 0.0 ! ! A14 A(3,4,17) 115.0935 -DE/DX = 0.0 ! ! A15 A(5,4,17) 118.0425 -DE/DX = 0.0 ! ! A16 A(4,5,6) 111.0187 -DE/DX = 0.0 ! ! A17 A(4,5,16) 122.6321 -DE/DX = 0.0 ! ! A18 A(6,5,16) 126.3492 -DE/DX = 0.0 ! ! A19 A(5,6,7) 123.8965 -DE/DX = 0.0 ! ! A20 A(5,6,10) 130.9967 -DE/DX = 0.0 ! ! A21 A(7,6,10) 105.1068 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.3201 -DE/DX = 0.0 ! ! A23 A(2,7,8) 126.8378 -DE/DX = 0.0 ! ! A24 A(6,7,8) 111.842 -DE/DX = 0.0 ! ! A25 A(7,8,9) 103.5857 -DE/DX = 0.0 ! ! A26 A(8,9,10) 113.8224 -DE/DX = 0.0 ! ! A27 A(8,9,15) 124.5512 -DE/DX = 0.0 ! ! A28 A(10,9,15) 121.6263 -DE/DX = 0.0 ! ! A29 A(6,10,9) 105.6431 -DE/DX = 0.0 ! ! A30 A(6,10,11) 126.6697 -DE/DX = 0.0 ! ! A31 A(9,10,11) 127.6873 -DE/DX = 0.0 ! ! A32 A(10,11,12) 108.3844 -DE/DX = 0.0 ! ! A33 A(10,11,13) 110.2223 -DE/DX = 0.0 ! ! A34 A(10,11,14) 110.2245 -DE/DX = 0.0 ! ! A35 A(12,11,13) 109.7966 -DE/DX = 0.0 ! ! A36 A(12,11,14) 109.7947 -DE/DX = 0.0 ! ! A37 A(13,11,14) 108.4137 -DE/DX = 0.0 ! ! A38 A(4,17,18) 107.2637 -DE/DX = 0.0 ! ! A39 A(4,17,19) 110.0062 -DE/DX = 0.0 ! ! A40 A(4,17,20) 110.0052 -DE/DX = 0.0 ! ! A41 A(18,17,19) 110.6043 -DE/DX = 0.0 ! ! A42 A(18,17,20) 110.6096 -DE/DX = 0.0 ! ! A43 A(19,17,20) 108.3547 -DE/DX = 0.0 ! ! D1 D(22,1,2,3) -179.9552 -DE/DX = 0.0 ! ! D2 D(22,1,2,7) -0.0184 -DE/DX = 0.0 ! ! D3 D(23,1,2,3) -59.691 -DE/DX = 0.0 ! ! D4 D(23,1,2,7) 120.2457 -DE/DX = 0.0 ! ! D5 D(24,1,2,3) 59.7861 -DE/DX = 0.0 ! ! D6 D(24,1,2,7) -120.2771 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 179.9819 -DE/DX = 0.0 ! ! D8 D(1,2,3,21) -0.0265 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) 0.0435 -DE/DX = 0.0 ! ! D10 D(7,2,3,21) -179.9649 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) -179.9625 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) 0.0453 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) -0.0267 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) 179.9811 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -0.046 -DE/DX = 0.0 ! ! D16 D(2,3,4,17) 179.9884 -DE/DX = 0.0 ! ! D17 D(21,3,4,5) 179.9624 -DE/DX = 0.0 ! ! D18 D(21,3,4,17) -0.0031 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.0261 -DE/DX = 0.0 ! ! D20 D(3,4,5,16) -179.9754 -DE/DX = 0.0 ! ! D21 D(17,4,5,6) 179.9907 -DE/DX = 0.0 ! ! D22 D(17,4,5,16) -0.0107 -DE/DX = 0.0 ! ! D23 D(3,4,17,18) 179.9577 -DE/DX = 0.0 ! ! D24 D(3,4,17,19) -59.6891 -DE/DX = 0.0 ! ! D25 D(3,4,17,20) 59.5986 -DE/DX = 0.0 ! ! D26 D(5,4,17,18) -0.0111 -DE/DX = 0.0 ! ! D27 D(5,4,17,19) 120.3421 -DE/DX = 0.0 ! ! D28 D(5,4,17,20) -120.3702 -DE/DX = 0.0 ! ! D29 D(4,5,6,7) -0.0055 -DE/DX = 0.0 ! ! D30 D(4,5,6,10) 179.9976 -DE/DX = 0.0 ! ! D31 D(16,5,6,7) 179.996 -DE/DX = 0.0 ! ! D32 D(16,5,6,10) -0.001 -DE/DX = 0.0 ! ! D33 D(5,6,7,2) 0.007 -DE/DX = 0.0 ! ! D34 D(5,6,7,8) -179.9997 -DE/DX = 0.0 ! ! D35 D(10,6,7,2) -179.9954 -DE/DX = 0.0 ! ! D36 D(10,6,7,8) -0.0021 -DE/DX = 0.0 ! ! D37 D(5,6,10,9) 179.9991 -DE/DX = 0.0 ! ! D38 D(5,6,10,11) 0.0065 -DE/DX = 0.0 ! ! D39 D(7,6,10,9) 0.0018 -DE/DX = 0.0 ! ! D40 D(7,6,10,11) -179.9908 -DE/DX = 0.0 ! ! D41 D(2,7,8,9) 179.9943 -DE/DX = 0.0 ! ! D42 D(6,7,8,9) 0.0015 -DE/DX = 0.0 ! ! D43 D(7,8,9,10) -0.0003 -DE/DX = 0.0 ! ! D44 D(7,8,9,15) 180.0007 -DE/DX = 0.0 ! ! D45 D(8,9,10,6) -0.001 -DE/DX = 0.0 ! ! D46 D(8,9,10,11) 179.9915 -DE/DX = 0.0 ! ! D47 D(15,9,10,6) -180.0019 -DE/DX = 0.0 ! ! D48 D(15,9,10,11) -0.0094 -DE/DX = 0.0 ! ! D49 D(6,10,11,12) -179.9778 -DE/DX = 0.0 ! ! D50 D(6,10,11,13) -59.7943 -DE/DX = 0.0 ! ! D51 D(6,10,11,14) 59.8396 -DE/DX = 0.0 ! ! D52 D(9,10,11,12) 0.0311 -DE/DX = 0.0 ! ! D53 D(9,10,11,13) 120.2146 -DE/DX = 0.0 ! ! D54 D(9,10,11,14) -120.1514 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029508 -0.068743 0.003974 2 7 0 0.005270 -0.000921 1.464327 3 6 0 1.216661 -0.082958 2.145294 4 7 0 1.169785 -0.015087 3.551010 5 6 0 0.012585 0.130022 4.357553 6 6 0 -1.169965 0.204081 3.551281 7 6 0 -1.166718 0.141053 2.171072 8 7 0 -2.422317 0.235252 1.657338 9 6 0 -3.192453 0.356350 2.734842 10 7 0 -2.504773 0.345109 3.903752 11 6 0 -3.041149 0.456892 5.253983 12 1 0 -4.126727 0.555028 5.186332 13 1 0 -2.785580 -0.430982 5.836443 14 1 0 -2.621271 1.331385 5.755858 15 1 0 -4.269733 0.456126 2.711180 16 8 0 0.062046 0.181191 5.583847 17 6 0 2.470389 -0.106168 4.221639 18 1 0 2.287034 -0.039922 5.292322 19 1 0 2.954040 -1.053701 3.972243 20 1 0 3.119128 0.708676 3.891380 21 8 0 2.276330 -0.208746 1.548545 22 1 0 -0.998216 0.011786 -0.348478 23 1 0 0.633492 0.748016 -0.399407 24 1 0 0.468036 -1.015948 -0.320237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.462128 0.000000 3 C 2.448425 1.392090 0.000000 4 N 3.726201 2.389673 1.408134 0.000000 5 C 4.358146 2.896196 2.527696 1.417984 0.000000 6 C 3.754538 2.403868 2.784812 2.349992 1.433172 7 C 2.484206 1.375935 2.394022 2.718060 2.484265 8 N 2.972788 2.446673 3.685311 4.068397 3.637441 9 C 4.244923 3.459376 4.469994 4.453450 3.599539 10 N 4.669274 3.517221 4.138175 3.708982 2.566961 11 C 6.104737 4.883825 5.299466 4.566711 3.199332 12 H 6.672347 5.588899 6.181160 5.572463 4.242807 13 H 6.486419 5.204728 5.455606 4.587056 3.214276 14 H 6.486228 5.204901 5.455847 4.587641 3.214923 15 H 5.107634 4.476514 5.541783 5.524102 4.599470 16 O 5.585562 4.123934 3.636833 2.323368 1.228357 17 C 4.873192 3.700089 2.425609 1.466155 2.472865 18 H 5.750120 4.456626 3.324355 2.069065 2.464913 19 H 5.026946 4.011637 2.701586 2.107065 3.194029 20 H 5.026137 4.011262 2.700904 2.107042 3.194178 21 O 2.730111 2.282104 1.222632 2.296042 3.623511 22 H 1.089460 2.072054 3.336698 4.461720 4.814812 23 H 1.092982 2.104537 2.739728 4.059030 4.836952 24 H 1.092985 2.104543 2.740393 4.059646 4.837603 6 7 8 9 10 6 C 0.000000 7 C 1.381652 0.000000 8 N 2.270766 1.359899 0.000000 9 C 2.186371 2.113716 1.329958 0.000000 10 N 1.387745 2.198684 2.250609 1.356237 0.000000 11 C 2.542526 3.621821 3.656218 2.525683 1.457161 12 H 3.396910 4.245565 3.932056 2.630997 2.078416 13 H 2.869753 4.047578 4.247440 3.225735 2.101539 14 H 2.870063 4.047630 4.247229 3.225443 2.101574 15 H 3.221468 3.165390 2.138297 1.082149 2.132987 16 O 2.376909 3.627465 4.646767 4.328888 3.072157 17 C 3.714541 4.182641 5.534508 5.873012 5.005691 18 H 3.878351 4.658686 5.955402 6.059910 5.003778 19 H 4.332048 4.653202 5.993779 6.426412 5.635601 20 H 4.332044 4.652970 5.993554 6.426334 5.635655 21 O 4.007284 3.516315 4.720831 5.624431 5.358423 22 H 3.908273 2.528484 2.470081 3.800034 4.523525 23 H 4.376787 3.196329 3.719018 4.961328 5.341182 24 H 4.377233 3.196512 3.718930 4.961440 5.341550 11 12 13 14 15 11 C 0.000000 12 H 1.092102 0.000000 13 H 1.092198 1.787046 0.000000 14 H 1.092207 1.787033 1.771844 0.000000 15 H 2.824051 2.481251 3.571685 3.571214 0.000000 16 O 3.132833 4.224167 2.923617 2.924504 5.205008 17 C 5.635586 6.699982 5.508022 5.508665 6.930144 18 H 5.351433 6.442168 5.116680 5.117305 7.063961 19 H 6.314035 7.362016 6.066816 6.320919 7.486838 20 H 6.314199 7.362264 6.320417 6.067638 7.486783 21 O 6.515284 7.403782 6.637650 6.637770 6.681670 22 H 5.979905 6.380973 6.453213 6.452795 4.501307 23 H 6.748968 7.341486 7.208739 6.987209 5.813998 24 H 6.749486 7.341806 6.988055 7.209211 5.814030 16 17 18 19 20 16 O 0.000000 17 C 2.781781 0.000000 18 H 2.254873 1.088288 0.000000 19 H 3.533533 1.092673 1.793113 0.000000 20 H 3.533899 1.092660 1.793159 1.771939 0.000000 21 O 4.619390 2.682091 3.747597 2.654723 2.653459 22 H 6.028708 5.738562 6.527952 5.951824 5.951014 23 H 6.037149 5.045581 5.979199 5.267110 4.958910 24 H 6.037895 5.046361 5.980151 4.960547 5.266910 21 22 23 24 21 O 0.000000 22 H 3.790776 0.000000 23 H 2.721916 1.790838 0.000000 24 H 2.722838 1.790790 1.773475 0.000000 Stoichiometry C8H10N4O2 Framework group C1[X(C8H10N4O2)] Deg. of freedom 66 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 1.620458 2.602272 0.000266 2 7 0 1.012714 1.272436 -0.000437 3 6 0 1.856557 0.165257 -0.000010 4 7 0 1.249804 -1.105447 -0.000305 5 6 0 -0.140499 -1.384264 -0.000085 6 6 0 -0.907556 -0.173642 -0.000108 7 6 0 -0.351213 1.091049 -0.000208 8 7 0 -1.302906 2.062443 -0.000200 9 6 0 -2.444961 1.380901 -0.000063 10 7 0 -2.279560 0.034787 0.000013 11 6 0 -3.315448 -0.990032 0.000335 12 1 0 -4.289180 -0.495531 -0.000047 13 1 0 -3.221304 -1.622274 -0.885273 14 1 0 -3.221620 -1.621459 0.886570 15 1 0 -3.428721 1.831746 -0.000027 16 8 0 -0.586545 -2.528775 0.000071 17 6 0 2.180068 -2.238681 -0.000103 18 1 0 1.581718 -3.147717 0.000402 19 1 0 2.818059 -2.198766 -0.886280 20 1 0 2.818564 -2.198007 0.885658 21 8 0 3.072759 0.290492 0.000442 22 1 0 0.814170 3.334955 0.000609 23 1 0 2.246897 2.727842 0.887067 24 1 0 2.246892 2.728788 -0.886408 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0604537 0.7019911 0.4257642 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.12366 -19.11900 -14.41875 -14.39449 -14.38707 Alpha occ. eigenvalues -- -14.33756 -10.32401 -10.30490 -10.26887 -10.26618 Alpha occ. eigenvalues -- -10.24658 -10.22653 -10.22249 -10.21097 -1.06905 Alpha occ. eigenvalues -- -1.04500 -1.03420 -0.96882 -0.93203 -0.90380 Alpha occ. eigenvalues -- -0.79324 -0.74030 -0.72956 -0.70930 -0.65400 Alpha occ. eigenvalues -- -0.63908 -0.60003 -0.57993 -0.53165 -0.50637 Alpha occ. eigenvalues -- -0.50392 -0.47937 -0.47784 -0.45207 -0.45064 Alpha occ. eigenvalues -- -0.44941 -0.43306 -0.42773 -0.42027 -0.41921 Alpha occ. eigenvalues -- -0.40009 -0.38890 -0.38827 -0.38367 -0.32346 Alpha occ. eigenvalues -- -0.30353 -0.28440 -0.28030 -0.26462 -0.25790 Alpha occ. eigenvalues -- -0.21908 Alpha virt. eigenvalues -- -0.03010 0.02316 0.03620 0.08778 0.10899 Alpha virt. eigenvalues -- 0.11765 0.12587 0.12816 0.13159 0.13907 Alpha virt. eigenvalues -- 0.14794 0.16092 0.16789 0.17389 0.17609 Alpha virt. eigenvalues -- 0.18729 0.19451 0.20477 0.22353 0.23452 Alpha virt. eigenvalues -- 0.27121 0.30128 0.30707 0.33200 0.34846 Alpha virt. eigenvalues -- 0.35943 0.38745 0.42386 0.46457 0.46797 Alpha virt. eigenvalues -- 0.47489 0.48613 0.50122 0.51395 0.52019 Alpha virt. eigenvalues -- 0.53974 0.56305 0.56770 0.59060 0.59468 Alpha virt. eigenvalues -- 0.60252 0.62645 0.63817 0.65458 0.67232 Alpha virt. eigenvalues -- 0.68747 0.69663 0.70500 0.71829 0.72950 Alpha virt. eigenvalues -- 0.72996 0.73631 0.76620 0.79894 0.80535 Alpha virt. eigenvalues -- 0.80972 0.81569 0.83333 0.84436 0.84566 Alpha virt. eigenvalues -- 0.85708 0.87333 0.88912 0.89206 0.90640 Alpha virt. eigenvalues -- 0.91302 0.91905 0.93059 0.94057 0.94223 Alpha virt. eigenvalues -- 0.96946 0.97103 1.01286 1.04193 1.05332 Alpha virt. eigenvalues -- 1.06791 1.10079 1.10464 1.11985 1.18583 Alpha virt. eigenvalues -- 1.19319 1.20412 1.23102 1.28507 1.29100 Alpha virt. eigenvalues -- 1.31181 1.33265 1.34064 1.35235 1.37005 Alpha virt. eigenvalues -- 1.38410 1.39602 1.41599 1.44102 1.46536 Alpha virt. eigenvalues -- 1.46790 1.50475 1.52163 1.61060 1.61887 Alpha virt. eigenvalues -- 1.64240 1.73449 1.74482 1.75037 1.77197 Alpha virt. eigenvalues -- 1.79284 1.79710 1.82303 1.83834 1.85848 Alpha virt. eigenvalues -- 1.86941 1.88122 1.88682 1.90537 1.93145 Alpha virt. eigenvalues -- 1.93912 1.95800 1.97992 1.99345 2.00957 Alpha virt. eigenvalues -- 2.02964 2.06212 2.07978 2.08184 2.09067 Alpha virt. eigenvalues -- 2.10815 2.11359 2.19866 2.20407 2.22384 Alpha virt. eigenvalues -- 2.22854 2.25430 2.27587 2.28501 2.29769 Alpha virt. eigenvalues -- 2.30857 2.31559 2.32610 2.33845 2.37855 Alpha virt. eigenvalues -- 2.40424 2.42811 2.43364 2.46652 2.49239 Alpha virt. eigenvalues -- 2.54874 2.57046 2.60581 2.63215 2.67033 Alpha virt. eigenvalues -- 2.67916 2.69542 2.74655 2.75882 2.76236 Alpha virt. eigenvalues -- 2.82169 2.92382 2.93520 2.95665 3.01587 Alpha virt. eigenvalues -- 3.02283 3.06667 3.18457 3.35586 3.48501 Alpha virt. eigenvalues -- 3.97475 4.04011 4.06850 4.11998 4.16752 Alpha virt. eigenvalues -- 4.21252 4.22838 4.27276 4.32708 4.35445 Alpha virt. eigenvalues -- 4.45163 4.60861 4.64929 4.88991 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.965060 0.280481 -0.029626 0.004535 -0.000076 0.005046 2 N 0.280481 7.196692 0.289071 -0.094560 -0.019330 -0.054893 3 C -0.029626 0.289071 4.182074 0.257121 -0.011432 -0.010813 4 N 0.004535 -0.094560 0.257121 7.323055 0.207243 -0.077436 5 C -0.000076 -0.019330 -0.011432 0.207243 4.456626 0.293277 6 C 0.005046 -0.054893 -0.010813 -0.077436 0.293277 5.139419 7 C -0.034057 0.254361 -0.027777 -0.016263 -0.044694 0.436263 8 N -0.009203 -0.068333 0.000530 -0.000080 0.007462 -0.076136 9 C 0.000278 0.004106 0.000118 -0.000162 0.005813 -0.089367 10 N -0.000092 0.006193 0.000288 0.002866 -0.060713 0.317046 11 C 0.000002 -0.000036 -0.000021 0.000174 -0.002609 -0.041564 12 H 0.000000 0.000001 0.000000 0.000004 0.000304 0.003441 13 H 0.000000 -0.000003 -0.000001 0.000017 0.001668 -0.002401 14 H 0.000000 -0.000003 -0.000001 0.000016 0.001667 -0.002394 15 H 0.000002 -0.000116 0.000002 0.000001 -0.000095 0.004333 16 O 0.000003 0.000055 0.000588 -0.090543 0.559164 -0.069660 17 C -0.000142 0.004262 -0.029451 0.266223 -0.028778 0.005449 18 H 0.000001 -0.000022 0.004803 -0.038495 -0.001338 0.001724 19 H -0.000001 -0.000018 -0.003213 -0.037571 0.001467 -0.000147 20 H -0.000001 -0.000017 -0.003214 -0.037569 0.001468 -0.000147 21 O 0.008521 -0.096096 0.596929 -0.094346 0.000545 0.000335 22 H 0.370246 -0.035303 0.004303 -0.000018 -0.000048 0.000957 23 H 0.380384 -0.038396 -0.002718 0.000014 0.000010 -0.000129 24 H 0.380396 -0.038388 -0.002714 0.000013 0.000010 -0.000129 7 8 9 10 11 12 1 C -0.034057 -0.009203 0.000278 -0.000092 0.000002 0.000000 2 N 0.254361 -0.068333 0.004106 0.006193 -0.000036 0.000001 3 C -0.027777 0.000530 0.000118 0.000288 -0.000021 0.000000 4 N -0.016263 -0.000080 -0.000162 0.002866 0.000174 0.000004 5 C -0.044694 0.007462 0.005813 -0.060713 -0.002609 0.000304 6 C 0.436263 -0.076136 -0.089367 0.317046 -0.041564 0.003441 7 C 4.688251 0.413983 -0.108298 -0.057089 0.009896 -0.000168 8 N 0.413983 6.837866 0.497238 -0.071242 0.004414 0.000135 9 C -0.108298 0.497238 4.729378 0.398906 -0.037349 -0.002742 10 N -0.057089 -0.071242 0.398906 6.835393 0.275784 -0.034164 11 C 0.009896 0.004414 -0.037349 0.275784 4.978450 0.365872 12 H -0.000168 0.000135 -0.002742 -0.034164 0.365872 0.550167 13 H -0.000151 -0.000098 0.000820 -0.033363 0.377957 -0.026727 14 H -0.000151 -0.000098 0.000817 -0.033376 0.377957 -0.026741 15 H 0.005075 -0.038303 0.380734 -0.054609 -0.000173 0.004121 16 O 0.003635 -0.000054 -0.000204 -0.007736 0.006653 0.000259 17 C 0.000090 0.000005 0.000003 -0.000069 0.000001 0.000000 18 H -0.000107 0.000000 0.000000 0.000004 -0.000004 0.000000 19 H 0.000009 0.000000 0.000000 0.000001 0.000000 0.000000 20 H 0.000009 0.000000 0.000000 0.000001 0.000000 0.000000 21 O 0.000417 -0.000041 0.000001 0.000000 0.000000 0.000000 22 H -0.002401 0.012516 0.000035 0.000031 -0.000001 0.000000 23 H 0.001926 0.000385 -0.000008 0.000001 0.000000 0.000000 24 H 0.001927 0.000385 -0.000008 0.000001 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000002 0.000003 -0.000142 0.000001 2 N -0.000003 -0.000003 -0.000116 0.000055 0.004262 -0.000022 3 C -0.000001 -0.000001 0.000002 0.000588 -0.029451 0.004803 4 N 0.000017 0.000016 0.000001 -0.090543 0.266223 -0.038495 5 C 0.001668 0.001667 -0.000095 0.559164 -0.028778 -0.001338 6 C -0.002401 -0.002394 0.004333 -0.069660 0.005449 0.001724 7 C -0.000151 -0.000151 0.005075 0.003635 0.000090 -0.000107 8 N -0.000098 -0.000098 -0.038303 -0.000054 0.000005 0.000000 9 C 0.000820 0.000817 0.380734 -0.000204 0.000003 0.000000 10 N -0.033363 -0.033376 -0.054609 -0.007736 -0.000069 0.000004 11 C 0.377957 0.377957 -0.000173 0.006653 0.000001 -0.000004 12 H -0.026727 -0.026741 0.004121 0.000259 0.000000 0.000000 13 H 0.514481 -0.032891 -0.000046 0.001649 0.000001 0.000000 14 H -0.032891 0.514551 -0.000046 0.001639 0.000001 0.000000 15 H -0.000046 -0.000046 0.529618 0.000000 0.000000 0.000000 16 O 0.001649 0.001639 0.000000 8.124695 -0.010862 0.020284 17 C 0.000001 0.000001 0.000000 -0.010862 4.975491 0.364834 18 H 0.000000 0.000000 0.000000 0.020284 0.364834 0.499096 19 H 0.000000 0.000000 0.000000 0.000419 0.381454 -0.024830 20 H 0.000000 0.000000 0.000000 0.000419 0.381436 -0.024815 21 O 0.000000 0.000000 0.000000 -0.000022 0.004737 0.000715 22 H 0.000000 0.000000 -0.000011 0.000000 0.000001 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000000 19 20 21 22 23 24 1 C -0.000001 -0.000001 0.008521 0.370246 0.380384 0.380396 2 N -0.000018 -0.000017 -0.096096 -0.035303 -0.038396 -0.038388 3 C -0.003213 -0.003214 0.596929 0.004303 -0.002718 -0.002714 4 N -0.037571 -0.037569 -0.094346 -0.000018 0.000014 0.000013 5 C 0.001467 0.001468 0.000545 -0.000048 0.000010 0.000010 6 C -0.000147 -0.000147 0.000335 0.000957 -0.000129 -0.000129 7 C 0.000009 0.000009 0.000417 -0.002401 0.001926 0.001927 8 N 0.000000 0.000000 -0.000041 0.012516 0.000385 0.000385 9 C 0.000000 0.000000 0.000001 0.000035 -0.000008 -0.000008 10 N 0.000001 0.000001 0.000000 0.000031 0.000001 0.000001 11 C 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 -0.000011 0.000000 0.000000 16 O 0.000419 0.000419 -0.000022 0.000000 0.000000 0.000000 17 C 0.381454 0.381436 0.004737 0.000001 -0.000001 -0.000001 18 H -0.024830 -0.024815 0.000715 0.000000 0.000000 0.000000 19 H 0.536575 -0.034937 0.003543 0.000000 0.000000 0.000001 20 H -0.034937 0.536515 0.003562 0.000000 0.000001 0.000000 21 O 0.003543 0.003562 8.090258 0.000669 0.003448 0.003433 22 H 0.000000 0.000000 0.000669 0.501906 -0.025269 -0.025283 23 H 0.000000 0.000001 0.003448 -0.025269 0.534273 -0.035553 24 H 0.000001 0.000000 0.003433 -0.025283 -0.035553 0.534294 Mulliken charges: 1 1 C -0.321756 2 N -0.589709 3 C 0.785155 4 N -0.574237 5 C 0.632391 6 C 0.217926 7 C 0.475315 8 N -0.511332 9 C 0.219890 10 N -0.484062 11 C -0.315402 12 H 0.166237 13 H 0.199087 14 H 0.199052 15 H 0.169514 16 O -0.540381 17 C -0.314684 18 H 0.198152 19 H 0.177248 20 H 0.177289 21 O -0.526608 22 H 0.197669 23 H 0.181632 24 H 0.181615 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.239159 2 N -0.589709 3 C 0.785155 4 N -0.574237 5 C 0.632391 6 C 0.217926 7 C 0.475315 8 N -0.511332 9 C 0.389404 10 N -0.484062 11 C 0.248974 16 O -0.540381 17 C 0.238005 21 O -0.526608 Electronic spatial extent (au): = 2550.8110 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.7517 Y= 0.7952 Z= 0.0005 Tot= 3.8351 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.3475 YY= -84.4604 ZZ= -79.1971 XY= -0.8489 XZ= -0.0030 YZ= 0.0018 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.6542 YY= -5.4587 ZZ= -0.1955 XY= -0.8489 XZ= -0.0030 YZ= 0.0018 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -91.7298 YYY= 10.3761 ZZZ= 0.0037 XYY= 27.3750 XXY= -10.3100 XXZ= -0.0038 XZZ= 5.6440 YZZ= -4.3721 YYZ= 0.0030 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1823.9926 YYYY= -1340.5791 ZZZZ= -91.1458 XXXY= -25.2906 XXXZ= -0.0320 YYYX= 14.9415 YYYZ= 0.0128 ZZZX= -0.0019 ZZZY= 0.0004 XXYY= -471.8201 XXZZ= -324.2634 YYZZ= -227.4120 XXYZ= -0.0044 YYXZ= -0.0016 ZZXY= 9.3659 N-N= 9.272536716814D+02 E-N=-3.439314983164D+03 KE= 6.741544549870D+02 B after Tr= -0.023617 0.163438 0.001583 Rot= 0.999597 -0.025621 0.001438 -0.012120 Ang= -3.25 deg. Final structure in terms of initial Z-matrix: C N,1,B1 C,2,B2,1,A1 N,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,2,B6,3,A5,4,D4,0 N,7,B7,2,A6,3,D5,0 C,8,B8,7,A7,2,D6,0 N,9,B9,8,A8,7,D7,0 C,10,B10,9,A9,8,D8,0 H,11,B11,10,A10,9,D9,0 H,11,B12,10,A11,9,D10,0 H,11,B13,10,A12,9,D11,0 H,9,B14,8,A13,7,D12,0 O,5,B15,6,A14,7,D13,0 C,4,B16,3,A15,2,D14,0 H,17,B17,4,A16,3,D15,0 H,17,B18,4,A17,3,D16,0 H,17,B19,4,A18,3,D17,0 O,3,B20,4,A19,5,D18,0 H,1,B21,2,A20,3,D19,0 H,1,B22,2,A21,3,D20,0 H,1,B23,2,A22,3,D21,0 Variables: B1=1.46212815 B2=1.39209008 B3=1.40813368 B4=1.41798449 B5=1.43317212 B6=1.3759355 B7=1.35989882 B8=1.32995809 B9=1.35623746 B10=1.45716125 B11=1.09210171 B12=1.09219757 B13=1.09220678 B14=1.08214911 B15=1.22835749 B16=1.46615504 B17=1.0882875 B18=1.09267346 B19=1.09265953 B20=1.22263228 B21=1.08946013 B22=1.09298201 B23=1.09298507 A1=118.12621994 A2=117.16274029 A3=126.86405738 A4=111.01871997 A5=119.73784206 A6=126.83782349 A7=103.58566024 A8=113.82242351 A9=127.68726875 A10=108.38442848 A11=110.22226961 A12=110.22451322 A13=124.55123068 A14=126.34920213 A15=115.09347048 A16=107.26369496 A17=110.00616472 A18=110.00516195 A19=121.40329586 A20=107.70108936 A21=110.06673053 A22=110.0670447 D1=179.98189621 D2=-0.0459991 D3=0.02605583 D4=0.04353438 D5=179.98108731 D6=179.9943303 D7=-0.0002507 D8=179.99152244 D9=0.03112329 D10=120.21463166 D11=-120.1514444 D12=-179.99930938 D13=179.99595327 D14=179.98843461 D15=179.95767453 D16=-59.68913448 D17=59.59862028 D18=179.96242768 D19=-179.95519033 D20=-59.69104747 D21=59.78607434 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-31G(d)\C8H10N4O2\BESSELMAN\12-Apr-2 018\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C8H10O2N4 caffein e\\0,1\C,0.0201296644,-0.2342861084,0.0041549278\N,-0.0041084517,-0.16 64638836,1.4645081018\C,1.2072830083,-0.24850133,2.1454746033\N,1.1604 067173,-0.1806298619,3.5511902689\C,0.0032067409,-0.0355212303,4.35773 33346\C,-1.1793431773,0.0385377211,3.5514621045\C,-1.1760956903,-0.024 4899656,2.1712526148\N,-2.4316948896,0.0697087095,1.6575191579\C,-3.20 18310645,0.1908071344,2.7350227372\N,-2.5141513386,0.179565712,3.90393 2605\C,-3.0505274693,0.2913486206,5.2541637488\H,-4.1361051224,0.38948 4557,5.1865128198\H,-2.7949581581,-0.5965253113,5.8366238324\H,-2.6306 492919,1.165842279,5.7560390324\H,-4.2791108248,0.290582657,2.71136122 93\O,0.0526676883,0.015647919,5.5840275288\C,2.4610109524,-0.271711037 3,4.2218194161\H,2.277656127,-0.2054650047,5.292502452\H,2.9446613701, -1.2192442842,3.9724235109\H,3.1097502272,0.5431332175,3.8915603585\O, 2.2669517265,-0.3742888039,1.5487255747\H,-1.0075940756,-0.1537565042, -0.3482968835\H,0.6241140348,0.5824734176,-0.3992263236\H,0.4586575944 ,-1.1814907082,-0.320056535\\Version=EM64L-G09RevD.01\State=1-A\HF=-68 0.3769753\RMSD=5.456e-09\RMSF=8.374e-06\Dipole=-1.4713482,0.1514095,0. 2979299\Quadrupole=3.311027,-0.0990457,-3.2119813,-0.442826,-2.5746708 ,0.1014752\PG=C01 [X(C8H10N4O2)]\\@ Standing in the middle of the road is very dangerous; you get knocked down by the traffic from both sides. -- Margaret Thatcher Job cpu time: 0 days 1 hours 30 minutes 8.5 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 12 21:32:19 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/254260/Gau-26211.chk" ------------------ C8H10O2N4 caffeine ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0295078123,-0.0687431645,0.0039741888 N,0,0.0052696961,-0.0009209396,1.4643273628 C,0,1.2166611562,-0.082958386,2.1452938643 N,0,1.1697848652,-0.015086918,3.5510095299 C,0,0.0125848887,0.1300217137,4.3575525956 C,0,-1.1699650295,0.2040806651,3.5512813655 C,0,-1.1667175424,0.1410529784,2.1710718758 N,0,-2.4223167417,0.2352516535,1.6573384189 C,0,-3.1924529167,0.3563500783,2.7348419982 N,0,-2.5047731908,0.345108656,3.903751866 C,0,-3.0411493215,0.4568915646,5.2539830098 H,0,-4.1267269745,0.555027501,5.1863320808 H,0,-2.7855800102,-0.4309823673,5.8364430934 H,0,-2.621271144,1.331385223,5.7558582934 H,0,-4.2697326769,0.456125601,2.7111804903 O,0,0.0620458361,0.181190863,5.5838467898 C,0,2.4703891003,-0.1061680933,4.2216386771 H,0,2.2870342748,-0.0399220608,5.292321713 H,0,2.954039518,-1.0537013402,3.9722427719 H,0,3.119128375,0.7086761614,3.8913796194 O,0,2.2763298744,-0.20874586,1.5485448357 H,0,-0.9982159278,0.0117864398,-0.3484776225 H,0,0.6334921826,0.7480163616,-0.3994070626 H,0,0.4680357423,-1.0159477642,-0.320237274 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4621 calculate D2E/DX2 analytically ! ! R2 R(1,22) 1.0895 calculate D2E/DX2 analytically ! ! R3 R(1,23) 1.093 calculate D2E/DX2 analytically ! ! R4 R(1,24) 1.093 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3921 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3759 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4081 calculate D2E/DX2 analytically ! ! R8 R(3,21) 1.2226 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.418 calculate D2E/DX2 analytically ! ! R10 R(4,17) 1.4662 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4332 calculate D2E/DX2 analytically ! ! R12 R(5,16) 1.2284 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3817 calculate D2E/DX2 analytically ! ! R14 R(6,10) 1.3877 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.3599 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.33 calculate D2E/DX2 analytically ! ! R17 R(9,10) 1.3562 calculate D2E/DX2 analytically ! ! R18 R(9,15) 1.0821 calculate D2E/DX2 analytically ! ! R19 R(10,11) 1.4572 calculate D2E/DX2 analytically ! ! R20 R(11,12) 1.0921 calculate D2E/DX2 analytically ! ! R21 R(11,13) 1.0922 calculate D2E/DX2 analytically ! ! R22 R(11,14) 1.0922 calculate D2E/DX2 analytically ! ! R23 R(17,18) 1.0883 calculate D2E/DX2 analytically ! ! R24 R(17,19) 1.0927 calculate D2E/DX2 analytically ! ! R25 R(17,20) 1.0927 calculate D2E/DX2 analytically ! ! A1 A(2,1,22) 107.7011 calculate D2E/DX2 analytically ! ! A2 A(2,1,23) 110.0667 calculate D2E/DX2 analytically ! ! A3 A(2,1,24) 110.067 calculate D2E/DX2 analytically ! ! A4 A(22,1,23) 110.2829 calculate D2E/DX2 analytically ! ! A5 A(22,1,24) 110.2783 calculate D2E/DX2 analytically ! ! A6 A(23,1,24) 108.4463 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.1262 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 122.1359 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 119.7378 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 117.1627 calculate D2E/DX2 analytically ! ! A11 A(2,3,21) 121.434 calculate D2E/DX2 analytically ! ! A12 A(4,3,21) 121.4033 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 126.8641 calculate D2E/DX2 analytically ! ! A14 A(3,4,17) 115.0935 calculate D2E/DX2 analytically ! ! A15 A(5,4,17) 118.0425 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 111.0187 calculate D2E/DX2 analytically ! ! A17 A(4,5,16) 122.6321 calculate D2E/DX2 analytically ! ! A18 A(6,5,16) 126.3492 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 123.8965 calculate D2E/DX2 analytically ! ! A20 A(5,6,10) 130.9967 calculate D2E/DX2 analytically ! ! A21 A(7,6,10) 105.1068 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 121.3201 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 126.8378 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 111.842 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 103.5857 calculate D2E/DX2 analytically ! ! A26 A(8,9,10) 113.8224 calculate D2E/DX2 analytically ! ! A27 A(8,9,15) 124.5512 calculate D2E/DX2 analytically ! ! A28 A(10,9,15) 121.6263 calculate D2E/DX2 analytically ! ! A29 A(6,10,9) 105.6431 calculate D2E/DX2 analytically ! ! A30 A(6,10,11) 126.6697 calculate D2E/DX2 analytically ! ! A31 A(9,10,11) 127.6873 calculate D2E/DX2 analytically ! ! A32 A(10,11,12) 108.3844 calculate D2E/DX2 analytically ! ! A33 A(10,11,13) 110.2223 calculate D2E/DX2 analytically ! ! A34 A(10,11,14) 110.2245 calculate D2E/DX2 analytically ! ! A35 A(12,11,13) 109.7966 calculate D2E/DX2 analytically ! ! A36 A(12,11,14) 109.7947 calculate D2E/DX2 analytically ! ! A37 A(13,11,14) 108.4137 calculate D2E/DX2 analytically ! ! A38 A(4,17,18) 107.2637 calculate D2E/DX2 analytically ! ! A39 A(4,17,19) 110.0062 calculate D2E/DX2 analytically ! ! A40 A(4,17,20) 110.0052 calculate D2E/DX2 analytically ! ! A41 A(18,17,19) 110.6043 calculate D2E/DX2 analytically ! ! A42 A(18,17,20) 110.6096 calculate D2E/DX2 analytically ! ! A43 A(19,17,20) 108.3547 calculate D2E/DX2 analytically ! ! D1 D(22,1,2,3) -179.9552 calculate D2E/DX2 analytically ! ! D2 D(22,1,2,7) -0.0184 calculate D2E/DX2 analytically ! ! D3 D(23,1,2,3) -59.691 calculate D2E/DX2 analytically ! ! D4 D(23,1,2,7) 120.2457 calculate D2E/DX2 analytically ! ! D5 D(24,1,2,3) 59.7861 calculate D2E/DX2 analytically ! ! D6 D(24,1,2,7) -120.2771 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 179.9819 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,21) -0.0265 calculate D2E/DX2 analytically ! ! D9 D(7,2,3,4) 0.0435 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,21) -179.9649 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,6) -179.9625 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,8) 0.0453 calculate D2E/DX2 analytically ! ! D13 D(3,2,7,6) -0.0267 calculate D2E/DX2 analytically ! ! D14 D(3,2,7,8) 179.9811 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) -0.046 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,17) 179.9884 calculate D2E/DX2 analytically ! ! D17 D(21,3,4,5) 179.9624 calculate D2E/DX2 analytically ! ! D18 D(21,3,4,17) -0.0031 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 0.0261 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,16) -179.9754 calculate D2E/DX2 analytically ! ! D21 D(17,4,5,6) 179.9907 calculate D2E/DX2 analytically ! ! D22 D(17,4,5,16) -0.0107 calculate D2E/DX2 analytically ! ! D23 D(3,4,17,18) 179.9577 calculate D2E/DX2 analytically ! ! D24 D(3,4,17,19) -59.6891 calculate D2E/DX2 analytically ! ! D25 D(3,4,17,20) 59.5986 calculate D2E/DX2 analytically ! ! D26 D(5,4,17,18) -0.0111 calculate D2E/DX2 analytically ! ! D27 D(5,4,17,19) 120.3421 calculate D2E/DX2 analytically ! ! D28 D(5,4,17,20) -120.3702 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,7) -0.0055 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,10) 179.9976 calculate D2E/DX2 analytically ! ! D31 D(16,5,6,7) 179.996 calculate D2E/DX2 analytically ! ! D32 D(16,5,6,10) -0.001 calculate D2E/DX2 analytically ! ! D33 D(5,6,7,2) 0.007 calculate D2E/DX2 analytically ! ! D34 D(5,6,7,8) -179.9997 calculate D2E/DX2 analytically ! ! D35 D(10,6,7,2) -179.9954 calculate D2E/DX2 analytically ! ! D36 D(10,6,7,8) -0.0021 calculate D2E/DX2 analytically ! ! D37 D(5,6,10,9) 179.9991 calculate D2E/DX2 analytically ! ! D38 D(5,6,10,11) 0.0065 calculate D2E/DX2 analytically ! ! D39 D(7,6,10,9) 0.0018 calculate D2E/DX2 analytically ! ! D40 D(7,6,10,11) -179.9908 calculate D2E/DX2 analytically ! ! D41 D(2,7,8,9) 179.9943 calculate D2E/DX2 analytically ! ! D42 D(6,7,8,9) 0.0015 calculate D2E/DX2 analytically ! ! D43 D(7,8,9,10) -0.0003 calculate D2E/DX2 analytically ! ! D44 D(7,8,9,15) -179.9993 calculate D2E/DX2 analytically ! ! D45 D(8,9,10,6) -0.001 calculate D2E/DX2 analytically ! ! D46 D(8,9,10,11) 179.9915 calculate D2E/DX2 analytically ! ! D47 D(15,9,10,6) 179.9981 calculate D2E/DX2 analytically ! ! D48 D(15,9,10,11) -0.0094 calculate D2E/DX2 analytically ! ! D49 D(6,10,11,12) -179.9778 calculate D2E/DX2 analytically ! ! D50 D(6,10,11,13) -59.7943 calculate D2E/DX2 analytically ! ! D51 D(6,10,11,14) 59.8396 calculate D2E/DX2 analytically ! ! D52 D(9,10,11,12) 0.0311 calculate D2E/DX2 analytically ! ! D53 D(9,10,11,13) 120.2146 calculate D2E/DX2 analytically ! ! D54 D(9,10,11,14) -120.1514 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029508 -0.068743 0.003974 2 7 0 0.005270 -0.000921 1.464327 3 6 0 1.216661 -0.082958 2.145294 4 7 0 1.169785 -0.015087 3.551010 5 6 0 0.012585 0.130022 4.357553 6 6 0 -1.169965 0.204081 3.551281 7 6 0 -1.166718 0.141053 2.171072 8 7 0 -2.422317 0.235252 1.657338 9 6 0 -3.192453 0.356350 2.734842 10 7 0 -2.504773 0.345109 3.903752 11 6 0 -3.041149 0.456892 5.253983 12 1 0 -4.126727 0.555028 5.186332 13 1 0 -2.785580 -0.430982 5.836443 14 1 0 -2.621271 1.331385 5.755858 15 1 0 -4.269733 0.456126 2.711180 16 8 0 0.062046 0.181191 5.583847 17 6 0 2.470389 -0.106168 4.221639 18 1 0 2.287034 -0.039922 5.292322 19 1 0 2.954040 -1.053701 3.972243 20 1 0 3.119128 0.708676 3.891380 21 8 0 2.276330 -0.208746 1.548545 22 1 0 -0.998216 0.011786 -0.348478 23 1 0 0.633492 0.748016 -0.399407 24 1 0 0.468036 -1.015948 -0.320237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.462128 0.000000 3 C 2.448425 1.392090 0.000000 4 N 3.726201 2.389673 1.408134 0.000000 5 C 4.358146 2.896196 2.527696 1.417984 0.000000 6 C 3.754538 2.403868 2.784812 2.349992 1.433172 7 C 2.484206 1.375935 2.394022 2.718060 2.484265 8 N 2.972788 2.446673 3.685311 4.068397 3.637441 9 C 4.244923 3.459376 4.469994 4.453450 3.599539 10 N 4.669274 3.517221 4.138175 3.708982 2.566961 11 C 6.104737 4.883825 5.299466 4.566711 3.199332 12 H 6.672347 5.588899 6.181160 5.572463 4.242807 13 H 6.486419 5.204728 5.455606 4.587056 3.214276 14 H 6.486228 5.204901 5.455847 4.587641 3.214923 15 H 5.107634 4.476514 5.541783 5.524102 4.599470 16 O 5.585562 4.123934 3.636833 2.323368 1.228357 17 C 4.873192 3.700089 2.425609 1.466155 2.472865 18 H 5.750120 4.456626 3.324355 2.069065 2.464913 19 H 5.026946 4.011637 2.701586 2.107065 3.194029 20 H 5.026137 4.011262 2.700904 2.107042 3.194178 21 O 2.730111 2.282104 1.222632 2.296042 3.623511 22 H 1.089460 2.072054 3.336698 4.461720 4.814812 23 H 1.092982 2.104537 2.739728 4.059030 4.836952 24 H 1.092985 2.104543 2.740393 4.059646 4.837603 6 7 8 9 10 6 C 0.000000 7 C 1.381652 0.000000 8 N 2.270766 1.359899 0.000000 9 C 2.186371 2.113716 1.329958 0.000000 10 N 1.387745 2.198684 2.250609 1.356237 0.000000 11 C 2.542526 3.621821 3.656218 2.525683 1.457161 12 H 3.396910 4.245565 3.932056 2.630997 2.078416 13 H 2.869753 4.047578 4.247440 3.225735 2.101539 14 H 2.870063 4.047630 4.247229 3.225443 2.101574 15 H 3.221468 3.165390 2.138297 1.082149 2.132987 16 O 2.376909 3.627465 4.646767 4.328888 3.072157 17 C 3.714541 4.182641 5.534508 5.873012 5.005691 18 H 3.878351 4.658686 5.955402 6.059910 5.003778 19 H 4.332048 4.653202 5.993779 6.426412 5.635601 20 H 4.332044 4.652970 5.993554 6.426334 5.635655 21 O 4.007284 3.516315 4.720831 5.624431 5.358423 22 H 3.908273 2.528484 2.470081 3.800034 4.523525 23 H 4.376787 3.196329 3.719018 4.961328 5.341182 24 H 4.377233 3.196512 3.718930 4.961440 5.341550 11 12 13 14 15 11 C 0.000000 12 H 1.092102 0.000000 13 H 1.092198 1.787046 0.000000 14 H 1.092207 1.787033 1.771844 0.000000 15 H 2.824051 2.481251 3.571685 3.571214 0.000000 16 O 3.132833 4.224167 2.923617 2.924504 5.205008 17 C 5.635586 6.699982 5.508022 5.508665 6.930144 18 H 5.351433 6.442168 5.116680 5.117305 7.063961 19 H 6.314035 7.362016 6.066816 6.320919 7.486838 20 H 6.314199 7.362264 6.320417 6.067638 7.486783 21 O 6.515284 7.403782 6.637650 6.637770 6.681670 22 H 5.979905 6.380973 6.453213 6.452795 4.501307 23 H 6.748968 7.341486 7.208739 6.987209 5.813998 24 H 6.749486 7.341806 6.988055 7.209211 5.814030 16 17 18 19 20 16 O 0.000000 17 C 2.781781 0.000000 18 H 2.254873 1.088288 0.000000 19 H 3.533533 1.092673 1.793113 0.000000 20 H 3.533899 1.092660 1.793159 1.771939 0.000000 21 O 4.619390 2.682091 3.747597 2.654723 2.653459 22 H 6.028708 5.738562 6.527952 5.951824 5.951014 23 H 6.037149 5.045581 5.979199 5.267110 4.958910 24 H 6.037895 5.046361 5.980151 4.960547 5.266910 21 22 23 24 21 O 0.000000 22 H 3.790776 0.000000 23 H 2.721916 1.790838 0.000000 24 H 2.722838 1.790790 1.773475 0.000000 Stoichiometry C8H10N4O2 Framework group C1[X(C8H10N4O2)] Deg. of freedom 66 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 1.620458 2.602272 0.000266 2 7 0 1.012714 1.272436 -0.000437 3 6 0 1.856557 0.165257 -0.000010 4 7 0 1.249804 -1.105447 -0.000305 5 6 0 -0.140499 -1.384264 -0.000085 6 6 0 -0.907556 -0.173642 -0.000108 7 6 0 -0.351213 1.091049 -0.000208 8 7 0 -1.302906 2.062443 -0.000200 9 6 0 -2.444961 1.380901 -0.000063 10 7 0 -2.279560 0.034787 0.000013 11 6 0 -3.315448 -0.990032 0.000335 12 1 0 -4.289180 -0.495531 -0.000047 13 1 0 -3.221304 -1.622274 -0.885273 14 1 0 -3.221620 -1.621459 0.886570 15 1 0 -3.428721 1.831746 -0.000027 16 8 0 -0.586545 -2.528775 0.000071 17 6 0 2.180068 -2.238681 -0.000103 18 1 0 1.581718 -3.147717 0.000402 19 1 0 2.818059 -2.198766 -0.886280 20 1 0 2.818564 -2.198007 0.885658 21 8 0 3.072759 0.290492 0.000442 22 1 0 0.814170 3.334955 0.000609 23 1 0 2.246897 2.727842 0.887067 24 1 0 2.246892 2.728788 -0.886408 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0604537 0.7019911 0.4257642 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 927.2536716814 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 230 RedAO= T EigKep= 7.19D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/254260/Gau-26211.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. SCF Done: E(RB3LYP) = -680.376975319 A.U. after 1 cycles NFock= 1 Conv=0.37D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 51 NBE= 51 NFC= 0 NFV= 0 NROrb= 230 NOA= 51 NOB= 51 NVA= 179 NVB= 179 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 5 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 11 ShMem 1 Linda. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.22D-14 1.33D-09 XBig12= 1.64D+02 8.93D+00. AX will form 48 AO Fock derivatives at one time. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 11 ShMem 1 Linda. 72 vectors produced by pass 1 Test12= 1.22D-14 1.33D-09 XBig12= 4.60D+01 9.79D-01. PrRfSu: requested number of processors reduced to: 11 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 11 ShMem 1 Linda. 72 vectors produced by pass 2 Test12= 1.22D-14 1.33D-09 XBig12= 3.77D-01 7.47D-02. PrRfSu: requested number of processors reduced to: 11 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 11 ShMem 1 Linda. 72 vectors produced by pass 3 Test12= 1.22D-14 1.33D-09 XBig12= 1.05D-03 4.42D-03. PrRfSu: requested number of processors reduced to: 11 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 11 ShMem 1 Linda. 72 vectors produced by pass 4 Test12= 1.22D-14 1.33D-09 XBig12= 1.49D-06 1.50D-04. PrRfSu: requested number of processors reduced to: 11 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 11 ShMem 1 Linda. 56 vectors produced by pass 5 Test12= 1.22D-14 1.33D-09 XBig12= 1.55D-09 4.04D-06. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. 12 vectors produced by pass 6 Test12= 1.22D-14 1.33D-09 XBig12= 1.32D-12 1.47D-07. 2 vectors produced by pass 7 Test12= 1.22D-14 1.33D-09 XBig12= 1.25D-15 4.82D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 433 with 75 vectors. Isotropic polarizability for W= 0.000000 111.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.12366 -19.11900 -14.41875 -14.39449 -14.38707 Alpha occ. eigenvalues -- -14.33756 -10.32401 -10.30490 -10.26887 -10.26618 Alpha occ. eigenvalues -- -10.24658 -10.22653 -10.22249 -10.21097 -1.06905 Alpha occ. eigenvalues -- -1.04500 -1.03420 -0.96882 -0.93203 -0.90380 Alpha occ. eigenvalues -- -0.79324 -0.74030 -0.72956 -0.70930 -0.65400 Alpha occ. eigenvalues -- -0.63908 -0.60003 -0.57993 -0.53165 -0.50637 Alpha occ. eigenvalues -- -0.50392 -0.47937 -0.47784 -0.45207 -0.45064 Alpha occ. eigenvalues -- -0.44941 -0.43306 -0.42773 -0.42027 -0.41921 Alpha occ. eigenvalues -- -0.40009 -0.38890 -0.38827 -0.38367 -0.32346 Alpha occ. eigenvalues -- -0.30353 -0.28440 -0.28030 -0.26462 -0.25790 Alpha occ. eigenvalues -- -0.21908 Alpha virt. eigenvalues -- -0.03010 0.02316 0.03620 0.08778 0.10899 Alpha virt. eigenvalues -- 0.11765 0.12587 0.12816 0.13159 0.13907 Alpha virt. eigenvalues -- 0.14794 0.16092 0.16789 0.17389 0.17609 Alpha virt. eigenvalues -- 0.18729 0.19451 0.20477 0.22353 0.23452 Alpha virt. eigenvalues -- 0.27121 0.30128 0.30707 0.33200 0.34846 Alpha virt. eigenvalues -- 0.35943 0.38745 0.42386 0.46457 0.46797 Alpha virt. eigenvalues -- 0.47489 0.48613 0.50122 0.51395 0.52019 Alpha virt. eigenvalues -- 0.53974 0.56305 0.56770 0.59060 0.59468 Alpha virt. eigenvalues -- 0.60252 0.62645 0.63817 0.65458 0.67232 Alpha virt. eigenvalues -- 0.68747 0.69663 0.70500 0.71829 0.72950 Alpha virt. eigenvalues -- 0.72996 0.73631 0.76620 0.79894 0.80535 Alpha virt. eigenvalues -- 0.80972 0.81569 0.83333 0.84436 0.84566 Alpha virt. eigenvalues -- 0.85708 0.87333 0.88912 0.89206 0.90640 Alpha virt. eigenvalues -- 0.91302 0.91905 0.93059 0.94057 0.94223 Alpha virt. eigenvalues -- 0.96946 0.97103 1.01286 1.04193 1.05332 Alpha virt. eigenvalues -- 1.06791 1.10079 1.10464 1.11985 1.18583 Alpha virt. eigenvalues -- 1.19319 1.20412 1.23102 1.28507 1.29100 Alpha virt. eigenvalues -- 1.31181 1.33265 1.34064 1.35235 1.37005 Alpha virt. eigenvalues -- 1.38410 1.39602 1.41599 1.44102 1.46536 Alpha virt. eigenvalues -- 1.46790 1.50475 1.52163 1.61060 1.61887 Alpha virt. eigenvalues -- 1.64240 1.73449 1.74482 1.75037 1.77197 Alpha virt. eigenvalues -- 1.79284 1.79710 1.82303 1.83834 1.85848 Alpha virt. eigenvalues -- 1.86941 1.88122 1.88682 1.90537 1.93145 Alpha virt. eigenvalues -- 1.93912 1.95800 1.97992 1.99345 2.00957 Alpha virt. eigenvalues -- 2.02964 2.06212 2.07978 2.08184 2.09067 Alpha virt. eigenvalues -- 2.10815 2.11359 2.19866 2.20407 2.22384 Alpha virt. eigenvalues -- 2.22854 2.25430 2.27587 2.28501 2.29769 Alpha virt. eigenvalues -- 2.30857 2.31559 2.32610 2.33845 2.37855 Alpha virt. eigenvalues -- 2.40424 2.42811 2.43364 2.46652 2.49239 Alpha virt. eigenvalues -- 2.54874 2.57046 2.60581 2.63215 2.67033 Alpha virt. eigenvalues -- 2.67916 2.69542 2.74655 2.75882 2.76236 Alpha virt. eigenvalues -- 2.82169 2.92382 2.93520 2.95665 3.01587 Alpha virt. eigenvalues -- 3.02283 3.06667 3.18457 3.35586 3.48501 Alpha virt. eigenvalues -- 3.97475 4.04011 4.06850 4.11998 4.16752 Alpha virt. eigenvalues -- 4.21252 4.22838 4.27276 4.32708 4.35445 Alpha virt. eigenvalues -- 4.45163 4.60861 4.64929 4.88991 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.965060 0.280481 -0.029626 0.004535 -0.000076 0.005046 2 N 0.280481 7.196693 0.289071 -0.094560 -0.019330 -0.054893 3 C -0.029626 0.289071 4.182074 0.257121 -0.011432 -0.010813 4 N 0.004535 -0.094560 0.257121 7.323055 0.207243 -0.077436 5 C -0.000076 -0.019330 -0.011432 0.207243 4.456625 0.293277 6 C 0.005046 -0.054893 -0.010813 -0.077436 0.293277 5.139418 7 C -0.034057 0.254361 -0.027777 -0.016263 -0.044694 0.436263 8 N -0.009203 -0.068333 0.000530 -0.000080 0.007462 -0.076136 9 C 0.000278 0.004106 0.000118 -0.000162 0.005813 -0.089366 10 N -0.000092 0.006193 0.000288 0.002866 -0.060713 0.317047 11 C 0.000002 -0.000036 -0.000021 0.000174 -0.002609 -0.041564 12 H 0.000000 0.000001 0.000000 0.000004 0.000304 0.003441 13 H 0.000000 -0.000003 -0.000001 0.000017 0.001668 -0.002401 14 H 0.000000 -0.000003 -0.000001 0.000016 0.001667 -0.002394 15 H 0.000002 -0.000116 0.000002 0.000001 -0.000095 0.004333 16 O 0.000003 0.000055 0.000588 -0.090543 0.559163 -0.069660 17 C -0.000142 0.004262 -0.029451 0.266223 -0.028778 0.005449 18 H 0.000001 -0.000022 0.004803 -0.038495 -0.001338 0.001724 19 H -0.000001 -0.000018 -0.003213 -0.037571 0.001467 -0.000147 20 H -0.000001 -0.000017 -0.003214 -0.037569 0.001468 -0.000147 21 O 0.008521 -0.096096 0.596929 -0.094346 0.000545 0.000335 22 H 0.370246 -0.035303 0.004303 -0.000018 -0.000048 0.000957 23 H 0.380384 -0.038396 -0.002718 0.000014 0.000010 -0.000129 24 H 0.380396 -0.038388 -0.002714 0.000013 0.000010 -0.000129 7 8 9 10 11 12 1 C -0.034057 -0.009203 0.000278 -0.000092 0.000002 0.000000 2 N 0.254361 -0.068333 0.004106 0.006193 -0.000036 0.000001 3 C -0.027777 0.000530 0.000118 0.000288 -0.000021 0.000000 4 N -0.016263 -0.000080 -0.000162 0.002866 0.000174 0.000004 5 C -0.044694 0.007462 0.005813 -0.060713 -0.002609 0.000304 6 C 0.436263 -0.076136 -0.089366 0.317047 -0.041564 0.003441 7 C 4.688251 0.413982 -0.108298 -0.057089 0.009896 -0.000168 8 N 0.413982 6.837867 0.497238 -0.071242 0.004414 0.000135 9 C -0.108298 0.497238 4.729378 0.398906 -0.037349 -0.002742 10 N -0.057089 -0.071242 0.398906 6.835391 0.275784 -0.034164 11 C 0.009896 0.004414 -0.037349 0.275784 4.978450 0.365872 12 H -0.000168 0.000135 -0.002742 -0.034164 0.365872 0.550167 13 H -0.000151 -0.000098 0.000820 -0.033363 0.377957 -0.026727 14 H -0.000151 -0.000098 0.000817 -0.033376 0.377957 -0.026741 15 H 0.005075 -0.038303 0.380734 -0.054609 -0.000173 0.004121 16 O 0.003635 -0.000054 -0.000204 -0.007736 0.006653 0.000259 17 C 0.000090 0.000005 0.000003 -0.000069 0.000001 0.000000 18 H -0.000107 0.000000 0.000000 0.000004 -0.000004 0.000000 19 H 0.000009 0.000000 0.000000 0.000001 0.000000 0.000000 20 H 0.000009 0.000000 0.000000 0.000001 0.000000 0.000000 21 O 0.000417 -0.000041 0.000001 0.000000 0.000000 0.000000 22 H -0.002401 0.012516 0.000035 0.000031 -0.000001 0.000000 23 H 0.001926 0.000385 -0.000008 0.000001 0.000000 0.000000 24 H 0.001927 0.000385 -0.000008 0.000001 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000002 0.000003 -0.000142 0.000001 2 N -0.000003 -0.000003 -0.000116 0.000055 0.004262 -0.000022 3 C -0.000001 -0.000001 0.000002 0.000588 -0.029451 0.004803 4 N 0.000017 0.000016 0.000001 -0.090543 0.266223 -0.038495 5 C 0.001668 0.001667 -0.000095 0.559163 -0.028778 -0.001338 6 C -0.002401 -0.002394 0.004333 -0.069660 0.005449 0.001724 7 C -0.000151 -0.000151 0.005075 0.003635 0.000090 -0.000107 8 N -0.000098 -0.000098 -0.038303 -0.000054 0.000005 0.000000 9 C 0.000820 0.000817 0.380734 -0.000204 0.000003 0.000000 10 N -0.033363 -0.033376 -0.054609 -0.007736 -0.000069 0.000004 11 C 0.377957 0.377957 -0.000173 0.006653 0.000001 -0.000004 12 H -0.026727 -0.026741 0.004121 0.000259 0.000000 0.000000 13 H 0.514481 -0.032891 -0.000046 0.001649 0.000001 0.000000 14 H -0.032891 0.514551 -0.000046 0.001639 0.000001 0.000000 15 H -0.000046 -0.000046 0.529618 0.000000 0.000000 0.000000 16 O 0.001649 0.001639 0.000000 8.124696 -0.010862 0.020284 17 C 0.000001 0.000001 0.000000 -0.010862 4.975491 0.364834 18 H 0.000000 0.000000 0.000000 0.020284 0.364834 0.499096 19 H 0.000000 0.000000 0.000000 0.000419 0.381454 -0.024830 20 H 0.000000 0.000000 0.000000 0.000419 0.381436 -0.024815 21 O 0.000000 0.000000 0.000000 -0.000022 0.004737 0.000715 22 H 0.000000 0.000000 -0.000011 0.000000 0.000001 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000000 19 20 21 22 23 24 1 C -0.000001 -0.000001 0.008521 0.370246 0.380384 0.380396 2 N -0.000018 -0.000017 -0.096096 -0.035303 -0.038396 -0.038388 3 C -0.003213 -0.003214 0.596929 0.004303 -0.002718 -0.002714 4 N -0.037571 -0.037569 -0.094346 -0.000018 0.000014 0.000013 5 C 0.001467 0.001468 0.000545 -0.000048 0.000010 0.000010 6 C -0.000147 -0.000147 0.000335 0.000957 -0.000129 -0.000129 7 C 0.000009 0.000009 0.000417 -0.002401 0.001926 0.001927 8 N 0.000000 0.000000 -0.000041 0.012516 0.000385 0.000385 9 C 0.000000 0.000000 0.000001 0.000035 -0.000008 -0.000008 10 N 0.000001 0.000001 0.000000 0.000031 0.000001 0.000001 11 C 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 -0.000011 0.000000 0.000000 16 O 0.000419 0.000419 -0.000022 0.000000 0.000000 0.000000 17 C 0.381454 0.381436 0.004737 0.000001 -0.000001 -0.000001 18 H -0.024830 -0.024815 0.000715 0.000000 0.000000 0.000000 19 H 0.536575 -0.034937 0.003543 0.000000 0.000000 0.000001 20 H -0.034937 0.536515 0.003562 0.000000 0.000001 0.000000 21 O 0.003543 0.003562 8.090258 0.000669 0.003448 0.003433 22 H 0.000000 0.000000 0.000669 0.501906 -0.025269 -0.025283 23 H 0.000000 0.000001 0.003448 -0.025269 0.534273 -0.035553 24 H 0.000001 0.000000 0.003433 -0.025283 -0.035553 0.534294 Mulliken charges: 1 1 C -0.321756 2 N -0.589709 3 C 0.785155 4 N -0.574237 5 C 0.632391 6 C 0.217926 7 C 0.475315 8 N -0.511333 9 C 0.219890 10 N -0.484061 11 C -0.315402 12 H 0.166237 13 H 0.199087 14 H 0.199052 15 H 0.169514 16 O -0.540382 17 C -0.314684 18 H 0.198152 19 H 0.177248 20 H 0.177289 21 O -0.526608 22 H 0.197669 23 H 0.181632 24 H 0.181615 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.239159 2 N -0.589709 3 C 0.785155 4 N -0.574237 5 C 0.632391 6 C 0.217926 7 C 0.475315 8 N -0.511333 9 C 0.389404 10 N -0.484061 11 C 0.248974 16 O -0.540382 17 C 0.238005 21 O -0.526608 APT charges: 1 1 C 0.342848 2 N -0.736089 3 C 1.150520 4 N -0.782234 5 C 1.200164 6 C -0.302074 7 C 0.594149 8 N -0.582281 9 C 0.297854 10 N -0.328228 11 C 0.358012 12 H 0.002541 13 H 0.002557 14 H 0.002469 15 H 0.062292 16 O -0.834405 17 C 0.294113 18 H 0.068594 19 H -0.010678 20 H -0.010578 21 O -0.808882 22 H 0.054081 23 H -0.017355 24 H -0.017389 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.362185 2 N -0.736089 3 C 1.150520 4 N -0.782234 5 C 1.200164 6 C -0.302074 7 C 0.594149 8 N -0.582281 9 C 0.360146 10 N -0.328228 11 C 0.365579 16 O -0.834405 17 C 0.341451 21 O -0.808882 Electronic spatial extent (au): = 2550.8110 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.7517 Y= 0.7952 Z= 0.0005 Tot= 3.8351 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.3475 YY= -84.4604 ZZ= -79.1971 XY= -0.8489 XZ= -0.0030 YZ= 0.0018 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.6542 YY= -5.4588 ZZ= -0.1954 XY= -0.8489 XZ= -0.0030 YZ= 0.0018 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -91.7298 YYY= 10.3761 ZZZ= 0.0037 XYY= 27.3750 XXY= -10.3100 XXZ= -0.0038 XZZ= 5.6440 YZZ= -4.3721 YYZ= 0.0030 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1823.9927 YYYY= -1340.5793 ZZZZ= -91.1458 XXXY= -25.2906 XXXZ= -0.0319 YYYX= 14.9415 YYYZ= 0.0128 ZZZX= -0.0019 ZZZY= 0.0004 XXYY= -471.8201 XXZZ= -324.2634 YYZZ= -227.4120 XXYZ= -0.0044 YYXZ= -0.0016 ZZXY= 9.3659 N-N= 9.272536716814D+02 E-N=-3.439314982273D+03 KE= 6.741544561148D+02 Exact polarizability: 146.437 -0.449 130.181 -0.001 -0.002 58.159 Approx polarizability: 215.272 6.762 218.973 0.002 -0.008 88.782 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. Full mass-weighted force constant matrix: Low frequencies --- -7.6418 -5.6292 -5.0886 0.0007 0.0007 0.0011 Low frequencies --- 39.2194 78.0533 92.6080 Diagonal vibrational polarizability: 23.9152961 16.6906767 38.4407920 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 -- 39.2022 77.9932 92.6076 Red. masses -- 1.1961 1.2495 3.7504 Frc consts -- 0.0011 0.0045 0.0190 IR Inten -- 0.5775 0.0326 0.9519 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.19 2 7 0.00 0.00 0.01 0.00 0.00 -0.06 0.00 0.00 -0.06 3 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.05 4 7 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.03 5 6 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.12 6 6 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.05 7 6 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 -0.03 8 7 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.05 9 6 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.10 10 7 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.04 11 6 0.00 0.00 0.09 0.00 0.00 0.06 0.00 0.00 0.12 12 1 0.00 0.00 -0.44 0.00 0.00 0.18 0.00 0.00 0.37 13 1 0.31 -0.38 0.40 -0.09 0.04 0.02 -0.18 0.10 0.03 14 1 -0.31 0.38 0.40 0.09 -0.04 0.02 0.18 -0.10 0.03 15 1 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 0.00 0.19 16 8 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.27 17 6 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 0.17 18 1 0.00 0.00 -0.01 0.00 0.00 -0.21 0.00 0.00 0.09 19 1 -0.01 0.00 -0.02 0.12 0.10 0.07 0.13 -0.01 0.26 20 1 0.01 0.00 -0.02 -0.12 -0.10 0.07 -0.13 0.01 0.26 21 8 0.00 0.00 0.03 0.00 0.00 0.07 0.00 0.00 0.16 22 1 0.00 0.00 -0.02 0.00 0.00 -0.48 0.00 0.00 0.02 23 1 -0.02 0.01 0.02 -0.42 0.17 0.30 0.23 -0.02 -0.36 24 1 0.02 -0.01 0.02 0.42 -0.17 0.30 -0.23 0.02 -0.36 4 5 6 A A A Frequencies -- 96.4359 116.8535 127.8217 Red. masses -- 1.2820 1.7937 3.0574 Frc consts -- 0.0070 0.0144 0.0294 IR Inten -- 0.5961 1.1291 7.1213 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 -0.08 0.00 0.00 0.23 2 7 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.08 3 6 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 0.00 -0.11 4 7 0.00 0.00 0.03 0.00 0.00 0.02 0.00 0.00 -0.05 5 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.06 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.14 7 6 0.00 0.00 0.03 0.00 0.00 0.05 0.00 0.00 -0.09 8 7 0.00 0.00 0.05 0.00 0.00 0.12 0.00 0.00 0.00 9 6 0.00 0.00 0.03 0.00 0.00 0.08 0.00 0.00 0.03 10 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 11 6 0.00 0.00 -0.04 0.00 0.00 -0.13 0.00 0.00 0.10 12 1 0.00 0.00 -0.07 0.00 0.00 -0.38 0.00 0.00 0.15 13 1 0.03 0.00 -0.04 0.19 -0.06 -0.06 -0.07 -0.06 0.13 14 1 -0.03 0.00 -0.04 -0.19 0.06 -0.06 0.07 0.06 0.13 15 1 0.00 0.00 0.04 0.00 0.00 0.09 0.00 0.00 0.11 16 8 0.00 0.00 -0.06 0.00 0.00 0.01 0.00 0.00 0.02 17 6 0.00 0.00 0.08 0.00 0.00 0.09 0.00 0.00 0.20 18 1 0.00 0.00 0.56 0.00 0.00 -0.31 0.00 0.00 0.17 19 1 -0.29 -0.31 -0.14 0.31 0.21 0.33 0.16 -0.07 0.32 20 1 0.29 0.31 -0.14 -0.31 -0.21 0.33 -0.16 0.07 0.32 21 8 0.00 0.00 -0.06 0.00 0.00 -0.10 0.00 0.00 -0.12 22 1 0.00 0.00 -0.31 0.00 0.00 -0.25 0.00 0.00 0.45 23 1 -0.22 0.13 0.13 -0.09 0.11 -0.03 0.02 -0.24 0.25 24 1 0.22 -0.13 0.13 0.09 -0.11 -0.03 -0.02 0.24 0.25 7 8 9 A A A Frequencies -- 160.3867 210.2418 216.8287 Red. masses -- 4.5240 3.4144 4.9693 Frc consts -- 0.0686 0.0889 0.1377 IR Inten -- 5.6531 9.0079 0.7762 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 0.11 0.00 0.00 0.00 0.00 0.08 2 7 0.00 0.00 0.16 0.01 0.04 0.00 0.00 0.00 -0.24 3 6 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 -0.08 4 7 0.00 0.00 0.15 -0.05 0.01 0.00 0.00 0.00 -0.07 5 6 0.00 0.00 0.04 -0.03 0.07 0.00 0.00 0.00 0.04 6 6 0.00 0.00 0.20 0.03 0.08 0.00 0.00 0.00 0.29 7 6 0.00 0.00 0.11 0.00 0.09 0.00 0.00 0.00 -0.02 8 7 0.00 0.00 -0.14 -0.06 0.04 0.00 0.00 0.00 -0.17 9 6 0.00 0.00 -0.19 -0.04 -0.03 0.00 0.00 0.00 0.03 10 7 0.00 0.00 0.00 0.04 -0.02 0.00 0.00 0.00 0.31 11 6 0.00 0.00 0.10 0.25 -0.23 0.00 0.00 0.00 -0.14 12 1 0.00 0.00 0.41 0.14 -0.45 0.00 0.00 0.00 -0.39 13 1 -0.22 0.10 0.01 0.41 -0.21 0.01 0.29 0.13 -0.20 14 1 0.22 -0.10 0.01 0.41 -0.21 -0.01 -0.29 -0.13 -0.20 15 1 0.00 0.00 -0.34 -0.06 -0.07 0.00 0.00 0.00 -0.02 16 8 0.00 0.00 -0.21 -0.12 0.10 0.00 0.00 0.00 -0.10 17 6 0.00 0.00 0.05 -0.11 -0.04 0.00 0.00 0.00 0.06 18 1 0.00 0.00 -0.25 -0.17 0.00 0.00 0.00 0.00 0.09 19 1 0.15 0.21 0.18 -0.11 -0.08 0.00 0.04 -0.07 0.09 20 1 -0.15 -0.21 0.18 -0.11 -0.09 0.00 -0.04 0.07 0.09 21 8 0.00 0.00 -0.23 -0.02 -0.05 0.00 0.00 0.00 0.05 22 1 0.00 0.00 -0.09 0.16 0.06 0.00 0.00 0.00 0.26 23 1 -0.08 0.11 0.10 0.12 -0.04 0.00 0.00 -0.23 0.12 24 1 0.08 -0.11 0.10 0.12 -0.04 0.00 0.00 0.23 0.12 10 11 12 A A A Frequencies -- 276.7470 296.9891 355.1241 Red. masses -- 5.2304 2.7732 3.3753 Frc consts -- 0.2360 0.1441 0.2508 IR Inten -- 0.0223 2.0997 8.6316 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 0.28 -0.14 0.00 -0.08 0.02 0.00 2 7 0.00 0.00 -0.19 -0.03 0.01 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.07 -0.06 0.00 0.00 -0.08 -0.03 0.00 4 7 0.00 0.00 0.45 -0.01 0.02 0.00 -0.08 -0.03 0.00 5 6 0.00 0.00 0.07 0.00 0.00 0.00 -0.07 -0.07 0.00 6 6 0.00 0.00 -0.15 -0.03 0.00 0.00 -0.01 -0.01 0.00 7 6 0.00 0.00 -0.16 -0.05 0.03 0.00 0.02 -0.02 0.00 8 7 0.00 0.00 -0.01 -0.08 0.01 0.00 0.07 0.02 0.00 9 6 0.00 0.00 0.12 -0.06 -0.02 0.00 0.04 0.08 0.00 10 7 0.00 0.00 0.02 -0.04 -0.02 0.00 0.01 0.07 0.00 11 6 0.00 0.00 -0.03 -0.07 0.00 0.00 0.11 -0.01 0.00 12 1 0.00 0.00 -0.09 -0.05 0.03 0.00 0.05 -0.13 0.00 13 1 0.06 0.00 -0.02 -0.09 0.00 0.00 0.19 -0.01 0.00 14 1 -0.06 0.00 -0.02 -0.09 0.00 0.00 0.19 -0.01 0.00 15 1 0.00 0.00 0.25 -0.07 -0.05 0.00 0.06 0.11 0.00 16 8 0.00 0.00 -0.06 0.04 -0.02 0.00 -0.10 -0.06 0.00 17 6 0.00 0.00 -0.11 0.10 0.11 0.00 0.20 0.21 0.00 18 1 0.00 0.00 -0.30 0.21 0.04 0.00 0.47 0.03 0.00 19 1 -0.20 0.32 -0.24 0.10 0.19 0.00 0.20 0.41 0.01 20 1 0.20 -0.32 -0.24 0.10 0.19 0.00 0.20 0.41 -0.01 21 8 0.00 0.00 -0.06 -0.06 0.04 0.00 -0.07 -0.17 0.00 22 1 0.00 0.00 0.13 0.49 0.09 0.00 -0.13 -0.04 0.00 23 1 -0.05 -0.15 0.11 0.33 -0.33 -0.01 -0.10 0.07 0.00 24 1 0.05 0.15 0.11 0.33 -0.32 0.01 -0.10 0.07 0.00 13 14 15 A A A Frequencies -- 358.1235 394.3454 410.1743 Red. masses -- 7.4563 6.8073 7.2152 Frc consts -- 0.5634 0.6237 0.7152 IR Inten -- 0.0060 14.2874 14.5059 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.01 -0.03 0.00 0.08 0.22 0.00 2 7 0.00 0.00 0.40 -0.05 0.00 0.00 0.11 0.15 0.00 3 6 0.00 0.00 0.10 -0.07 0.00 0.00 0.06 0.03 0.00 4 7 0.00 0.00 -0.05 -0.10 0.08 0.00 -0.06 0.13 0.00 5 6 0.00 0.00 -0.09 -0.03 -0.05 0.00 0.02 0.07 0.00 6 6 0.00 0.00 -0.23 -0.10 -0.01 0.00 0.02 0.02 0.00 7 6 0.00 0.00 -0.28 -0.03 -0.01 0.00 0.02 0.05 0.00 8 7 0.00 0.00 -0.28 0.07 0.07 0.00 -0.12 -0.06 0.00 9 6 0.00 0.00 0.16 0.00 0.18 0.00 -0.07 -0.15 0.00 10 7 0.00 0.00 0.31 -0.08 0.15 0.00 -0.01 -0.13 0.00 11 6 0.00 0.00 -0.03 0.13 -0.04 0.00 -0.16 -0.01 0.00 12 1 0.00 0.00 -0.23 -0.01 -0.31 0.00 -0.07 0.18 0.00 13 1 0.24 0.11 -0.08 0.32 -0.02 0.00 -0.29 -0.02 -0.01 14 1 -0.24 -0.11 -0.08 0.32 -0.02 0.00 -0.29 -0.02 0.01 15 1 0.00 0.00 0.33 0.04 0.27 0.00 -0.10 -0.21 0.00 16 8 0.00 0.00 0.01 0.43 -0.23 0.00 0.12 0.03 0.00 17 6 0.00 0.00 0.02 -0.22 0.01 0.00 -0.10 0.14 0.00 18 1 0.00 0.00 0.04 -0.29 0.07 0.00 -0.11 0.15 0.00 19 1 0.03 -0.04 0.04 -0.21 -0.04 0.00 -0.10 0.14 0.01 20 1 -0.03 0.04 0.04 -0.21 -0.04 0.00 -0.10 0.14 -0.01 21 8 0.00 0.00 -0.07 -0.07 -0.06 0.00 0.11 -0.45 0.00 22 1 0.00 0.00 -0.16 0.06 0.02 0.00 0.04 0.18 0.00 23 1 0.03 0.25 -0.05 0.02 -0.08 0.00 0.06 0.26 0.01 24 1 -0.03 -0.25 -0.05 0.02 -0.08 0.00 0.06 0.26 -0.01 16 17 18 A A A Frequencies -- 446.0547 484.6789 557.3357 Red. masses -- 7.5939 6.4716 5.2874 Frc consts -- 0.8902 0.8957 0.9677 IR Inten -- 13.1378 22.3883 0.9787 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.19 0.00 0.00 0.13 0.00 0.13 0.26 0.00 2 7 -0.05 -0.17 0.00 -0.08 0.12 0.00 0.08 0.13 0.00 3 6 0.10 -0.14 0.00 -0.19 -0.04 0.00 0.10 0.03 0.00 4 7 0.16 -0.07 0.00 0.03 -0.18 0.00 0.06 -0.10 0.00 5 6 0.12 0.18 0.00 0.10 -0.09 0.00 -0.08 -0.14 0.00 6 6 -0.09 0.13 0.00 0.17 0.05 0.00 -0.10 -0.01 0.00 7 6 -0.13 0.09 0.00 -0.06 0.18 0.00 0.00 0.02 0.00 8 7 -0.17 0.14 0.00 -0.16 0.12 0.00 -0.04 0.04 0.00 9 6 -0.17 0.12 0.00 -0.04 -0.07 0.00 -0.10 0.13 0.00 10 7 -0.14 0.10 0.00 0.19 0.00 0.00 -0.19 0.08 0.00 11 6 -0.01 -0.05 0.00 0.11 0.19 0.00 -0.09 -0.12 0.00 12 1 -0.10 -0.22 0.00 0.20 0.38 0.00 -0.21 -0.34 0.00 13 1 0.10 -0.03 0.00 -0.04 0.17 0.00 0.07 -0.10 0.00 14 1 0.10 -0.03 0.00 -0.04 0.17 0.00 0.07 -0.10 0.00 15 1 -0.18 0.11 0.00 -0.14 -0.28 0.00 -0.05 0.24 0.00 16 8 0.15 0.20 0.00 0.08 -0.09 0.00 -0.07 -0.16 0.00 17 6 0.21 -0.11 0.00 0.11 -0.22 0.00 0.14 -0.17 0.00 18 1 0.23 -0.12 0.00 0.09 -0.21 0.00 0.16 -0.18 0.00 19 1 0.21 -0.06 0.00 0.10 -0.21 -0.01 0.14 -0.17 0.00 20 1 0.21 -0.06 0.00 0.10 -0.21 0.01 0.14 -0.17 0.00 21 8 0.11 -0.19 0.00 -0.22 -0.07 0.00 0.11 0.04 0.00 22 1 -0.20 -0.24 0.00 0.01 0.14 0.00 0.11 0.24 0.00 23 1 -0.17 -0.11 0.00 -0.01 0.12 0.00 0.12 0.26 0.01 24 1 -0.17 -0.11 0.00 -0.01 0.12 0.00 0.12 0.26 -0.01 19 20 21 A A A Frequencies -- 616.5916 648.7175 699.3963 Red. masses -- 3.8522 7.1732 9.2681 Frc consts -- 0.8629 1.7786 2.6711 IR Inten -- 12.5179 0.7615 0.3950 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 0.12 0.00 0.00 0.00 0.00 2 7 0.00 0.00 0.04 -0.03 0.07 0.00 0.00 0.00 0.05 3 6 0.00 0.00 -0.01 -0.23 -0.01 0.00 0.00 0.00 0.09 4 7 0.00 0.00 -0.04 0.04 -0.05 0.00 0.00 0.00 -0.16 5 6 0.00 0.00 0.13 0.13 0.16 0.00 0.00 0.00 0.54 6 6 0.00 0.00 0.20 -0.01 0.00 0.00 0.00 0.00 0.03 7 6 0.00 0.00 -0.08 0.07 -0.07 0.00 0.00 0.00 -0.49 8 7 0.00 0.00 -0.17 0.26 -0.04 0.00 0.00 0.00 0.31 9 6 0.00 0.00 0.26 0.19 0.06 0.00 0.00 0.00 -0.13 10 7 0.00 0.00 -0.27 -0.10 -0.06 0.00 0.00 0.00 0.03 11 6 0.00 0.00 -0.03 -0.21 -0.22 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.03 -0.23 -0.27 0.00 0.00 0.00 0.03 13 1 -0.12 -0.10 0.03 -0.14 -0.20 0.00 -0.01 -0.02 0.01 14 1 0.12 0.10 0.03 -0.14 -0.20 0.00 0.01 0.02 0.01 15 1 0.00 0.00 0.84 0.30 0.29 0.00 0.00 0.00 -0.49 16 8 0.00 0.00 -0.03 0.09 0.21 0.00 0.00 0.00 -0.17 17 6 0.00 0.00 0.00 0.09 -0.12 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.01 0.03 -0.08 0.00 0.00 0.00 0.04 19 1 0.02 -0.03 0.01 0.07 -0.11 -0.01 0.07 -0.10 0.05 20 1 -0.02 0.03 0.01 0.07 -0.12 0.01 -0.07 0.10 0.05 21 8 0.00 0.00 0.00 -0.28 -0.05 0.00 0.00 0.00 -0.03 22 1 0.00 0.00 -0.01 0.05 0.13 0.00 0.00 0.00 0.01 23 1 0.01 0.02 0.00 0.04 0.07 0.00 -0.01 0.01 0.00 24 1 -0.01 -0.02 0.00 0.04 0.07 0.00 0.01 -0.01 0.00 22 23 24 A A A Frequencies -- 738.9296 746.7933 756.7909 Red. masses -- 11.4401 10.9568 6.0763 Frc consts -- 3.6803 3.6003 2.0504 IR Inten -- 25.0586 5.2627 16.7828 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.05 -0.08 0.00 2 7 0.00 0.00 -0.19 0.00 0.00 -0.16 0.12 -0.07 0.00 3 6 0.00 0.00 0.41 0.00 0.00 0.73 0.03 -0.13 0.00 4 7 0.00 0.00 -0.22 0.00 0.00 -0.10 -0.10 -0.07 0.00 5 6 0.00 0.00 0.43 0.00 0.00 -0.36 -0.10 -0.03 0.00 6 6 0.00 0.00 -0.41 0.00 0.00 0.25 0.12 0.15 0.00 7 6 0.00 0.00 0.47 0.00 0.00 -0.20 0.09 0.25 0.00 8 7 0.00 0.00 -0.23 0.00 0.00 0.09 0.00 0.30 0.00 9 6 0.00 0.00 0.13 0.00 0.00 -0.05 0.11 -0.02 0.00 10 7 0.00 0.00 0.02 0.00 0.00 -0.04 0.06 -0.10 0.00 11 6 0.00 0.00 0.01 0.00 0.00 -0.01 -0.22 -0.23 0.00 12 1 0.00 0.00 -0.02 0.00 0.00 0.01 -0.13 -0.05 0.00 13 1 0.03 0.03 -0.01 -0.03 -0.03 0.01 -0.30 -0.21 -0.02 14 1 -0.03 -0.03 -0.01 0.03 0.03 0.01 -0.30 -0.21 0.02 15 1 0.00 0.00 -0.11 0.00 0.00 0.21 0.07 -0.11 0.00 16 8 0.00 0.00 -0.12 0.00 0.00 0.11 0.04 -0.11 0.00 17 6 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.06 0.06 0.00 18 1 0.00 0.00 0.06 0.00 0.00 0.07 0.12 -0.05 0.00 19 1 0.08 -0.12 0.04 0.07 -0.07 0.03 -0.05 0.18 0.01 20 1 -0.08 0.12 0.04 -0.07 0.07 0.03 -0.05 0.18 -0.01 21 8 0.00 0.00 -0.11 0.00 0.00 -0.22 0.02 0.10 0.00 22 1 0.00 0.00 0.04 0.00 0.00 0.08 -0.23 -0.27 0.00 23 1 -0.02 -0.09 0.02 -0.06 -0.13 0.05 -0.10 0.10 0.01 24 1 0.02 0.09 0.02 0.06 0.13 0.05 -0.10 0.10 -0.01 25 26 27 A A A Frequencies -- 816.1782 831.5415 950.4779 Red. masses -- 5.2337 1.4238 4.0675 Frc consts -- 2.0541 0.5801 2.1650 IR Inten -- 1.0725 9.4132 1.4396 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.10 0.00 0.00 0.00 0.00 0.06 -0.02 0.00 2 7 -0.19 0.08 0.00 0.00 0.00 0.00 0.16 -0.07 0.00 3 6 0.01 0.22 0.00 0.00 0.00 0.00 -0.06 -0.04 0.00 4 7 0.15 0.12 0.00 0.00 0.00 -0.01 0.12 -0.03 0.00 5 6 0.16 -0.15 0.00 0.00 0.00 0.03 0.25 -0.11 0.00 6 6 0.07 -0.10 0.00 0.00 0.00 -0.03 0.12 -0.02 0.00 7 6 -0.12 0.02 0.00 0.00 0.00 0.03 0.06 -0.01 0.00 8 7 0.05 0.20 0.00 0.00 0.00 0.03 -0.08 -0.05 0.00 9 6 0.10 0.08 0.00 0.00 0.00 -0.18 -0.15 0.10 0.00 10 7 0.03 -0.02 0.00 0.00 0.00 0.04 -0.04 0.08 0.00 11 6 -0.08 -0.09 0.00 0.00 0.00 0.00 -0.05 -0.01 0.00 12 1 -0.08 -0.09 0.00 0.00 0.00 -0.02 -0.13 -0.17 0.00 13 1 -0.07 -0.09 0.00 0.02 0.02 -0.01 0.05 -0.01 0.01 14 1 -0.07 -0.09 0.00 -0.02 -0.02 -0.01 0.05 -0.01 -0.01 15 1 0.09 0.05 0.00 0.00 0.00 0.98 -0.12 0.19 0.00 16 8 -0.13 -0.09 0.00 0.00 0.00 -0.01 -0.07 -0.01 0.00 17 6 -0.01 0.03 0.00 0.00 0.00 0.00 -0.10 0.17 0.00 18 1 -0.35 0.25 0.00 0.00 0.00 0.00 -0.33 0.31 0.00 19 1 -0.02 -0.25 -0.02 0.00 0.00 0.00 -0.10 -0.05 -0.02 20 1 -0.02 -0.25 0.02 0.00 0.00 0.00 -0.10 -0.05 0.02 21 8 0.06 -0.13 0.00 0.00 0.00 0.00 -0.12 0.01 0.00 22 1 0.20 0.19 0.00 0.00 0.00 0.00 -0.28 -0.39 0.00 23 1 0.00 -0.33 -0.02 0.00 0.00 0.00 -0.05 0.29 0.04 24 1 0.00 -0.33 0.02 0.00 0.00 0.00 -0.05 0.29 -0.04 28 29 30 A A A Frequencies -- 997.9134 1048.5247 1095.7705 Red. masses -- 5.1220 2.7004 2.0449 Frc consts -- 3.0052 1.7492 1.4467 IR Inten -- 31.4254 62.1215 0.2358 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.23 0.00 -0.06 -0.08 0.00 0.07 -0.03 0.00 2 7 -0.11 -0.13 0.00 0.00 0.08 0.00 0.07 -0.04 0.00 3 6 0.05 -0.15 0.00 0.02 0.14 0.00 -0.02 0.09 0.00 4 7 -0.03 -0.18 0.00 -0.13 -0.08 0.00 -0.05 0.07 0.00 5 6 0.18 -0.01 0.00 0.13 -0.03 0.00 0.01 0.00 0.00 6 6 -0.05 -0.17 0.00 0.11 0.03 0.00 -0.10 -0.05 0.00 7 6 -0.18 -0.12 0.00 0.01 0.00 0.00 -0.05 -0.07 0.00 8 7 0.00 0.19 0.00 -0.01 -0.10 0.00 -0.01 0.07 0.00 9 6 0.07 0.03 0.00 -0.08 0.10 0.00 -0.03 0.09 0.00 10 7 0.02 -0.05 0.00 0.04 0.04 0.00 0.04 -0.06 0.00 11 6 0.03 0.01 0.00 -0.03 -0.05 0.00 0.10 -0.07 0.00 12 1 0.03 0.02 0.00 0.01 0.04 0.00 0.37 0.47 0.00 13 1 0.02 0.01 0.00 -0.11 -0.05 -0.01 -0.36 -0.05 -0.06 14 1 0.02 0.01 0.00 -0.11 -0.05 0.01 -0.36 -0.05 0.06 15 1 -0.01 -0.14 0.00 0.00 0.28 0.00 -0.05 0.07 0.00 16 8 0.00 0.09 0.00 0.00 0.02 0.00 0.00 0.01 0.00 17 6 -0.17 0.10 0.00 -0.08 -0.09 0.00 0.04 -0.06 0.00 18 1 0.24 -0.17 0.00 0.46 -0.43 0.00 0.03 -0.06 0.00 19 1 -0.12 0.41 0.04 -0.03 0.38 0.06 0.03 -0.04 0.00 20 1 -0.12 0.41 -0.04 -0.03 0.38 -0.06 0.03 -0.04 0.00 21 8 0.07 0.05 0.00 0.05 0.00 0.00 -0.02 -0.01 0.00 22 1 0.17 0.33 0.00 0.05 0.04 0.00 -0.20 -0.32 0.00 23 1 0.10 0.09 0.00 -0.01 -0.16 -0.02 -0.04 0.24 0.04 24 1 0.10 0.09 0.00 -0.01 -0.16 0.02 -0.04 0.24 -0.04 31 32 33 A A A Frequencies -- 1096.8776 1162.7281 1167.1969 Red. masses -- 1.9765 1.3016 1.2800 Frc consts -- 1.4011 1.0368 1.0274 IR Inten -- 4.5750 0.0293 0.4161 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 -0.13 2 7 0.07 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.06 3 6 -0.01 0.12 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 4 7 -0.06 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.03 5 6 0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.05 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 8 7 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.07 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 7 -0.05 0.00 0.00 0.00 0.00 -0.07 0.00 0.00 0.00 11 6 -0.05 0.09 0.00 0.00 0.00 0.14 0.00 0.00 0.00 12 1 -0.27 -0.37 0.00 0.00 0.00 -0.32 0.00 0.00 0.01 13 1 0.35 0.07 0.06 0.37 0.52 -0.19 -0.01 -0.01 0.00 14 1 0.35 0.07 -0.06 -0.37 -0.52 -0.19 0.01 0.01 0.00 15 1 -0.04 -0.35 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 16 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 18 1 0.18 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 0.11 19 1 0.02 0.10 0.02 0.00 0.00 0.00 0.18 -0.17 0.07 20 1 0.02 0.10 -0.02 0.00 0.00 0.00 -0.18 0.17 0.07 21 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.20 -0.33 0.00 0.00 0.00 0.01 0.00 0.00 0.27 23 1 -0.06 0.19 0.04 -0.01 -0.01 0.00 -0.32 -0.49 0.17 24 1 -0.06 0.19 -0.04 0.01 0.01 0.00 0.32 0.49 0.17 34 35 36 A A A Frequencies -- 1168.7861 1218.9713 1249.1679 Red. masses -- 1.2884 2.2470 4.1615 Frc consts -- 1.0370 1.9672 3.8259 IR Inten -- 0.1482 11.4686 13.8772 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.07 -0.07 0.00 -0.15 -0.06 0.00 2 7 0.00 0.00 0.03 -0.08 0.08 0.00 0.19 0.15 0.00 3 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.05 0.00 4 7 0.00 0.00 -0.07 0.07 -0.09 0.00 0.06 -0.16 0.00 5 6 0.00 0.00 0.00 0.01 0.00 0.00 0.08 -0.03 0.00 6 6 0.00 0.00 0.00 -0.05 0.05 0.00 -0.17 0.00 0.00 7 6 0.00 0.00 0.00 -0.09 0.11 0.00 0.14 0.00 0.00 8 7 0.00 0.00 0.00 0.00 -0.07 0.00 0.03 0.10 0.00 9 6 0.00 0.00 0.00 0.10 -0.06 0.00 -0.01 -0.07 0.00 10 7 0.00 0.00 0.00 -0.09 -0.07 0.00 -0.20 -0.07 0.00 11 6 0.00 0.00 0.00 0.06 0.03 0.00 0.13 0.03 0.00 12 1 0.00 0.00 0.00 0.11 0.12 0.00 0.26 0.28 0.00 13 1 0.00 0.00 0.00 0.00 0.03 -0.01 -0.13 0.06 -0.05 14 1 0.00 0.00 0.00 0.00 0.03 0.01 -0.13 0.06 0.05 15 1 0.00 0.00 0.00 0.42 0.61 0.00 -0.12 -0.31 0.00 16 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 17 6 0.00 0.00 0.13 -0.05 0.05 0.00 -0.05 0.07 0.00 18 1 0.00 0.00 -0.27 0.03 -0.01 0.00 -0.02 0.05 0.00 19 1 -0.44 0.40 -0.17 -0.02 0.07 0.02 -0.04 0.01 0.00 20 1 0.44 -0.40 -0.17 -0.02 0.07 -0.02 -0.04 0.01 0.00 21 8 0.00 0.00 0.00 0.03 -0.01 0.00 -0.05 0.00 0.00 22 1 0.00 0.00 0.12 -0.16 -0.31 0.00 0.18 0.28 0.00 23 1 -0.14 -0.21 0.07 -0.09 0.28 0.07 0.07 -0.38 -0.10 24 1 0.14 0.21 0.07 -0.09 0.28 -0.07 0.07 -0.38 0.10 37 38 39 A A A Frequencies -- 1269.7902 1282.7744 1313.7464 Red. masses -- 2.2896 2.5623 8.2169 Frc consts -- 2.1751 2.4842 8.3557 IR Inten -- 65.7492 27.5442 33.9863 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.07 0.00 0.01 0.00 0.00 -0.04 -0.19 0.00 2 7 0.08 -0.12 0.00 -0.04 0.02 0.00 0.03 0.40 0.00 3 6 -0.01 -0.02 0.00 -0.01 -0.09 0.00 0.04 -0.28 0.00 4 7 -0.03 0.14 0.00 0.22 0.16 0.00 0.00 0.04 0.00 5 6 0.06 -0.02 0.00 -0.04 0.00 0.00 -0.15 0.03 0.00 6 6 0.03 0.01 0.00 -0.01 -0.01 0.00 0.10 -0.36 0.00 7 6 0.05 0.01 0.00 0.05 0.03 0.00 0.11 -0.19 0.00 8 7 -0.12 0.04 0.00 0.05 0.00 0.00 -0.23 0.12 0.00 9 6 0.06 -0.04 0.00 -0.03 -0.01 0.00 0.04 0.15 0.00 10 7 -0.07 -0.08 0.00 -0.03 0.03 0.00 0.08 -0.05 0.00 11 6 0.04 0.05 0.00 0.02 -0.02 0.00 -0.02 0.04 0.00 12 1 0.00 -0.02 0.00 0.07 0.08 0.00 -0.16 -0.25 0.00 13 1 0.06 0.02 0.02 -0.09 0.01 -0.03 0.05 -0.06 0.06 14 1 0.06 0.02 -0.02 -0.09 0.01 0.03 0.05 -0.06 -0.06 15 1 0.41 0.72 0.00 -0.16 -0.27 0.00 0.17 0.44 0.00 16 8 -0.03 -0.02 0.00 -0.04 -0.05 0.00 0.04 0.11 0.00 17 6 0.02 -0.08 0.00 -0.12 -0.09 0.00 0.01 -0.01 0.00 18 1 0.05 -0.09 0.00 0.34 -0.39 0.00 -0.02 0.01 0.00 19 1 0.02 0.09 0.01 0.06 0.46 0.15 0.00 0.03 -0.01 20 1 0.02 0.09 -0.01 0.06 0.46 -0.15 0.00 0.03 0.01 21 8 -0.04 0.00 0.00 -0.05 -0.01 0.00 0.00 0.03 0.00 22 1 0.11 0.25 0.00 -0.02 -0.03 0.00 -0.01 -0.14 0.00 23 1 0.09 -0.20 -0.06 -0.02 0.04 0.01 -0.08 0.12 0.00 24 1 0.09 -0.20 0.06 -0.02 0.04 -0.01 -0.08 0.12 0.00 40 41 42 A A A Frequencies -- 1373.6004 1398.0834 1431.5535 Red. masses -- 7.1690 4.1195 4.4913 Frc consts -- 7.9695 4.7442 5.4230 IR Inten -- 55.6816 69.1764 27.2834 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 0.00 0.03 -0.01 0.00 0.09 0.06 0.00 2 7 -0.05 0.11 0.00 -0.07 0.03 0.00 -0.15 -0.04 0.00 3 6 0.02 -0.30 0.00 0.01 -0.07 0.00 0.00 0.08 0.00 4 7 -0.24 0.19 0.00 -0.09 0.04 0.00 -0.02 -0.03 0.00 5 6 0.24 -0.04 0.00 0.10 -0.03 0.00 -0.11 0.00 0.00 6 6 0.05 -0.09 0.00 0.08 0.05 0.00 0.29 -0.01 0.00 7 6 -0.07 0.22 0.00 0.05 -0.08 0.00 0.14 -0.12 0.00 8 7 0.28 -0.01 0.00 -0.16 -0.04 0.00 0.08 0.14 0.00 9 6 -0.20 -0.03 0.00 0.24 -0.09 0.00 -0.15 -0.08 0.00 10 7 -0.15 -0.09 0.00 -0.16 0.26 0.00 -0.21 -0.06 0.00 11 6 0.07 0.04 0.00 0.06 -0.12 0.00 0.10 0.06 0.00 12 1 0.09 0.10 0.00 0.19 0.17 0.00 -0.02 -0.14 0.00 13 1 -0.02 0.04 -0.01 -0.34 0.13 -0.21 -0.21 0.00 0.00 14 1 -0.02 0.04 0.01 -0.34 0.13 0.21 -0.21 0.00 0.00 15 1 -0.24 -0.07 0.00 0.10 -0.47 0.00 -0.07 0.15 0.00 16 8 -0.04 -0.01 0.00 -0.01 -0.01 0.00 0.03 0.04 0.00 17 6 0.14 -0.09 0.00 0.05 -0.03 0.00 -0.03 0.05 0.00 18 1 -0.38 0.25 0.00 -0.16 0.11 0.00 0.31 -0.17 0.00 19 1 -0.13 0.09 -0.17 -0.07 0.05 -0.07 0.06 -0.28 0.04 20 1 -0.13 0.09 0.17 -0.07 0.05 0.07 0.06 -0.28 -0.04 21 8 0.07 0.05 0.00 0.03 0.01 0.00 0.02 -0.02 0.00 22 1 0.12 0.10 0.00 -0.01 -0.05 0.00 -0.23 -0.29 0.00 23 1 -0.03 0.17 -0.01 -0.06 0.08 0.05 -0.15 -0.10 0.18 24 1 -0.03 0.17 0.01 -0.06 0.08 -0.05 -0.15 -0.10 -0.18 43 44 45 A A A Frequencies -- 1460.8180 1471.1562 1482.4316 Red. masses -- 1.2979 1.4311 1.3850 Frc consts -- 1.6318 1.8249 1.7933 IR Inten -- 36.0368 38.7302 19.9251 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.00 -0.01 -0.05 0.00 -0.03 -0.08 0.00 2 7 0.03 0.00 0.00 -0.01 -0.02 0.00 0.00 -0.04 0.00 3 6 0.02 -0.03 0.00 0.01 0.00 0.00 0.01 0.06 0.00 4 7 -0.02 0.04 0.00 0.00 0.01 0.00 0.02 -0.04 0.00 5 6 0.01 -0.02 0.00 0.02 -0.01 0.00 -0.05 0.02 0.00 6 6 0.00 -0.04 0.00 0.00 0.06 0.00 0.06 0.01 0.00 7 6 -0.04 0.03 0.00 0.00 0.00 0.00 0.02 -0.06 0.00 8 7 0.01 -0.01 0.00 -0.02 -0.03 0.00 0.02 0.04 0.00 9 6 0.00 -0.03 0.00 0.05 0.08 0.00 -0.05 -0.04 0.00 10 7 0.00 0.05 0.00 -0.02 -0.06 0.00 -0.02 0.01 0.00 11 6 -0.02 -0.04 0.00 0.08 0.09 0.00 -0.02 -0.02 0.00 12 1 0.07 0.12 0.00 -0.22 -0.47 0.00 0.07 0.15 0.00 13 1 0.05 0.09 -0.08 -0.33 -0.24 0.18 0.11 0.09 -0.06 14 1 0.05 0.10 0.08 -0.33 -0.24 -0.18 0.11 0.09 0.06 15 1 0.04 0.04 0.00 -0.08 -0.21 0.00 0.02 0.11 0.00 16 8 0.00 0.02 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 17 6 -0.05 0.07 0.00 -0.01 0.01 0.00 0.02 -0.03 0.00 18 1 0.53 -0.31 0.00 0.09 -0.05 0.00 -0.24 0.14 0.00 19 1 0.08 -0.43 0.06 0.01 -0.07 0.01 -0.01 0.20 -0.01 20 1 0.08 -0.43 -0.06 0.01 -0.07 -0.01 -0.01 0.20 0.01 21 8 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 22 1 0.19 0.20 0.00 0.23 0.23 0.00 0.42 0.41 0.00 23 1 0.05 0.17 -0.08 -0.01 0.23 -0.04 -0.01 0.43 -0.08 24 1 0.05 0.17 0.08 -0.01 0.23 0.04 -0.01 0.43 0.08 46 47 48 A A A Frequencies -- 1503.4716 1509.8606 1515.7399 Red. masses -- 1.0406 1.6035 1.0436 Frc consts -- 1.3859 2.1538 1.4126 IR Inten -- 8.6730 168.3732 7.5689 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 -0.01 0.00 0.00 0.00 -0.06 2 7 0.00 0.00 0.00 -0.06 0.01 0.00 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 4 7 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.05 0.01 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.02 0.09 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.09 -0.05 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 -0.04 -0.01 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.03 0.09 0.00 0.00 0.00 0.00 10 7 0.00 0.00 -0.02 -0.03 -0.08 0.00 0.00 0.00 0.00 11 6 0.00 0.00 -0.05 -0.06 0.01 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.71 0.18 0.44 0.00 0.00 0.00 0.00 13 1 0.49 -0.04 0.05 0.37 -0.15 0.16 0.00 0.00 0.00 14 1 -0.49 0.04 0.05 0.38 -0.15 -0.16 0.00 0.00 0.00 15 1 0.00 0.00 0.01 -0.09 -0.17 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 -0.02 -0.03 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.14 -0.07 0.00 0.00 0.00 0.01 19 1 0.00 0.00 0.00 -0.07 -0.09 -0.05 0.00 0.01 0.00 20 1 0.00 0.00 0.00 -0.07 -0.09 0.05 0.00 -0.01 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.11 0.08 0.00 0.00 0.00 0.73 23 1 0.00 0.00 0.00 -0.27 0.02 0.20 -0.21 0.43 0.05 24 1 0.00 0.00 0.00 -0.27 0.02 -0.20 0.21 -0.43 0.05 49 50 51 A A A Frequencies -- 1522.0744 1531.3131 1534.5059 Red. masses -- 1.0445 1.0657 1.1256 Frc consts -- 1.4256 1.4723 1.5616 IR Inten -- 7.7731 18.6973 15.0945 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 0.04 0.00 0.00 2 7 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 4 7 0.00 0.00 -0.01 0.04 0.00 0.00 0.01 0.00 0.00 5 6 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 -0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 0.00 7 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 0.03 0.00 8 7 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.02 -0.02 0.00 10 7 0.00 0.00 0.00 0.01 0.01 0.00 0.05 0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 12 1 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.11 -0.24 0.00 13 1 0.00 0.00 0.00 -0.01 -0.02 0.02 -0.12 0.21 -0.16 14 1 0.00 0.00 0.00 -0.01 -0.02 -0.02 -0.12 0.21 0.16 15 1 0.00 0.00 0.00 0.01 0.03 0.00 0.03 0.09 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 17 6 0.00 0.00 -0.06 0.05 0.01 0.00 0.01 0.00 0.00 18 1 0.00 0.00 0.74 0.23 -0.12 0.00 0.04 -0.02 0.00 19 1 0.09 0.46 0.06 -0.53 0.00 -0.40 -0.10 0.01 -0.07 20 1 -0.09 -0.46 0.06 -0.53 0.01 0.40 -0.10 0.01 0.07 21 8 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 22 1 0.00 0.00 -0.01 -0.05 -0.04 0.00 0.20 0.19 0.00 23 1 0.00 -0.01 0.00 0.12 0.02 -0.09 -0.45 -0.08 0.33 24 1 0.00 0.01 0.00 0.12 0.02 0.09 -0.45 -0.08 -0.34 52 53 54 A A A Frequencies -- 1546.2640 1592.1770 1640.7961 Red. masses -- 1.4685 4.8604 9.0310 Frc consts -- 2.0686 7.2595 14.3250 IR Inten -- 17.4470 134.4458 98.3822 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.01 0.02 0.00 0.01 0.00 0.00 2 7 -0.03 0.00 0.00 0.16 -0.07 0.00 -0.24 -0.17 0.00 3 6 0.00 0.00 0.00 -0.01 0.08 0.00 -0.07 0.14 0.00 4 7 0.00 0.00 0.00 0.04 -0.02 0.00 -0.03 -0.06 0.00 5 6 0.00 0.00 0.00 -0.17 -0.01 0.00 0.00 -0.10 0.00 6 6 0.02 0.06 0.00 0.23 -0.20 0.00 -0.18 -0.35 0.00 7 6 0.02 -0.02 0.00 -0.21 0.18 0.00 0.49 0.39 0.00 8 7 -0.02 -0.02 0.00 -0.02 -0.11 0.00 -0.10 -0.06 0.00 9 6 0.03 0.12 0.00 0.13 0.17 0.00 0.02 0.07 0.00 10 7 -0.02 -0.13 0.00 -0.17 -0.04 0.00 0.00 0.01 0.00 11 6 0.00 -0.02 0.00 0.02 0.00 0.00 0.01 -0.01 0.00 12 1 -0.09 -0.17 0.00 0.18 0.32 0.00 0.04 0.05 0.00 13 1 0.07 0.52 -0.36 0.14 -0.06 0.05 0.00 -0.03 0.01 14 1 0.07 0.52 0.36 0.14 -0.06 -0.05 0.00 -0.03 -0.01 15 1 -0.11 -0.16 0.00 -0.15 -0.43 0.00 -0.06 -0.09 0.00 16 8 0.00 -0.01 0.00 0.04 0.07 0.00 0.03 0.12 0.00 17 6 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 18 1 0.02 -0.01 0.00 -0.05 0.01 0.00 -0.05 0.03 0.00 19 1 -0.01 -0.01 -0.01 -0.11 0.09 -0.08 0.01 0.02 0.00 20 1 -0.01 -0.01 0.01 -0.11 0.09 0.08 0.01 0.02 0.00 21 8 0.01 0.00 0.00 -0.02 -0.01 0.00 0.07 -0.02 0.00 22 1 -0.07 -0.07 0.00 0.11 0.16 0.00 0.02 0.01 0.00 23 1 0.15 0.04 -0.11 -0.21 -0.15 0.16 0.18 0.28 -0.17 24 1 0.15 0.04 0.11 -0.21 -0.15 -0.16 0.18 0.28 0.17 55 56 57 A A A Frequencies -- 1754.9585 1792.7484 3082.7245 Red. masses -- 12.2604 11.0070 1.0331 Frc consts -- 22.2479 20.8429 5.7845 IR Inten -- 706.6308 330.9275 42.0261 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.02 0.02 0.00 -0.03 -0.03 0.00 2 7 -0.07 -0.02 0.00 -0.10 0.01 0.00 0.00 0.00 0.00 3 6 0.48 0.08 0.00 0.62 0.02 0.00 0.00 0.00 0.00 4 7 -0.07 -0.09 0.00 -0.06 0.04 0.00 0.00 0.00 0.00 5 6 0.12 0.62 0.00 -0.08 -0.46 0.00 0.00 0.00 0.00 6 6 0.05 -0.24 0.00 -0.04 0.12 0.00 0.00 0.00 0.00 7 6 0.05 0.09 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 8 7 -0.02 -0.02 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 9 6 0.00 0.03 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 10 7 -0.02 0.03 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 11 6 0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 12 1 -0.01 -0.03 0.00 0.01 0.03 0.00 0.10 -0.05 0.00 13 1 -0.08 0.02 -0.02 0.05 0.00 0.00 -0.01 0.06 0.09 14 1 -0.08 0.02 0.02 0.05 0.00 0.00 -0.01 0.06 -0.09 15 1 -0.02 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 16 8 -0.11 -0.33 0.00 0.08 0.25 0.00 0.00 0.00 0.00 17 6 0.02 0.03 0.00 0.02 -0.03 0.00 0.00 0.00 0.00 18 1 0.01 0.04 0.00 -0.20 0.11 0.00 0.01 0.02 0.00 19 1 0.06 -0.05 0.01 0.01 0.15 -0.01 -0.02 0.00 0.03 20 1 0.06 -0.05 -0.01 0.01 0.15 0.01 -0.02 0.00 -0.03 21 8 -0.29 -0.03 0.00 -0.36 -0.03 0.00 0.00 0.00 0.00 22 1 -0.08 -0.10 0.00 -0.13 -0.15 0.00 -0.30 0.28 0.00 23 1 0.05 -0.03 -0.02 0.05 -0.08 0.01 0.35 0.06 0.52 24 1 0.05 -0.03 0.02 0.05 -0.08 -0.01 0.35 0.06 -0.52 58 59 60 A A A Frequencies -- 3083.8476 3086.6046 3146.9696 Red. masses -- 1.0312 1.0339 1.1062 Frc consts -- 5.7782 5.8035 6.4548 IR Inten -- 19.3396 27.3683 12.4792 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.09 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 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 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.51 -0.27 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 13 1 -0.06 0.32 0.46 0.00 0.01 0.02 0.00 0.00 0.00 14 1 -0.06 0.32 -0.46 0.00 0.01 -0.02 0.00 0.00 0.00 15 1 -0.01 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 6 0.00 0.00 0.00 0.04 -0.02 0.00 0.00 0.00 0.00 18 1 -0.01 -0.02 0.00 0.22 0.33 0.00 0.00 0.00 0.00 19 1 0.02 0.00 -0.03 -0.37 -0.03 0.53 -0.02 0.00 0.02 20 1 0.02 0.00 0.03 -0.37 -0.03 -0.53 0.02 0.00 0.02 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.06 -0.05 0.00 0.02 -0.02 0.00 0.00 0.00 0.02 23 1 -0.07 -0.01 -0.10 -0.02 0.00 -0.03 -0.41 -0.07 -0.57 24 1 -0.07 -0.01 0.10 -0.02 0.00 0.03 0.41 0.07 -0.57 61 62 63 A A A Frequencies -- 3149.9256 3160.9979 3169.8221 Red. masses -- 1.1059 1.1064 1.1067 Frc consts -- 6.4650 6.5133 6.5516 IR Inten -- 15.3955 6.5023 8.5140 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 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 -0.09 -0.07 0.07 0.00 12 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.71 -0.37 0.00 13 1 0.00 0.00 0.00 -0.07 0.41 0.57 0.03 -0.23 -0.35 14 1 0.00 0.00 0.00 0.07 -0.41 0.57 0.03 -0.22 0.35 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 6 0.00 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.42 0.04 -0.57 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.42 -0.04 -0.57 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.02 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.02 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 64 65 66 A A A Frequencies -- 3195.7086 3205.8626 3269.2416 Red. masses -- 1.1044 1.1030 1.0965 Frc consts -- 6.6450 6.6791 6.9046 IR Inten -- 0.8916 0.7099 1.6218 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 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 -0.08 0.04 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.90 -0.42 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.07 -0.07 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.50 0.77 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.15 0.01 -0.23 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.15 0.01 0.23 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.67 0.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.15 -0.03 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.15 -0.03 0.24 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 7 and mass 14.00307 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 7 and mass 14.00307 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 7 and mass 14.00307 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 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Molecular mass: 194.08038 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1701.857646 2570.889128 4238.828155 X 0.999872 0.016011 -0.000004 Y -0.016011 0.999872 0.000005 Z 0.000004 -0.000005 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05089 0.03369 0.02043 Rotational constants (GHZ): 1.06045 0.70199 0.42576 Zero-point vibrational energy 497699.5 (Joules/Mol) 118.95304 (Kcal/Mol) Warning -- explicit consideration of 19 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 56.40 112.21 133.24 138.75 168.13 (Kelvin) 183.91 230.76 302.49 311.97 398.18 427.30 510.94 515.26 567.37 590.15 641.77 697.34 801.88 887.14 933.36 1006.27 1063.15 1074.47 1088.85 1174.30 1196.40 1367.52 1435.77 1508.59 1576.57 1578.16 1672.90 1679.33 1681.62 1753.83 1797.27 1826.94 1845.62 1890.19 1976.30 2011.53 2059.68 2101.79 2116.66 2132.89 2163.16 2172.35 2180.81 2189.92 2203.22 2207.81 2224.73 2290.78 2360.74 2524.99 2579.36 4435.35 4436.96 4440.93 4527.78 4532.03 4547.97 4560.66 4597.91 4612.52 4703.70 Zero-point correction= 0.189564 (Hartree/Particle) Thermal correction to Energy= 0.202689 Thermal correction to Enthalpy= 0.203633 Thermal correction to Gibbs Free Energy= 0.149272 Sum of electronic and zero-point Energies= -680.187412 Sum of electronic and thermal Energies= -680.174286 Sum of electronic and thermal Enthalpies= -680.173342 Sum of electronic and thermal Free Energies= -680.227703 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.189 47.064 114.413 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.695 Rotational 0.889 2.981 31.295 Vibrational 125.412 41.103 41.423 Vibration 1 0.594 1.981 5.299 Vibration 2 0.599 1.964 3.941 Vibration 3 0.602 1.954 3.604 Vibration 4 0.603 1.952 3.525 Vibration 5 0.608 1.935 3.152 Vibration 6 0.611 1.925 2.979 Vibration 7 0.622 1.891 2.545 Vibration 8 0.642 1.825 2.042 Vibration 9 0.646 1.815 1.985 Vibration 10 0.678 1.716 1.554 Vibration 11 0.691 1.679 1.434 Vibration 12 0.731 1.565 1.143 Vibration 13 0.733 1.559 1.130 Vibration 14 0.761 1.482 0.984 Vibration 15 0.774 1.448 0.926 Vibration 16 0.805 1.370 0.808 Vibration 17 0.841 1.284 0.698 Vibration 18 0.913 1.124 0.529 Vibration 19 0.976 0.997 0.422 Q Log10(Q) Ln(Q) Total Bot 0.218707D-68 -68.660138 -158.095809 Total V=0 0.341150D+19 18.532945 42.673683 Vib (Bot) 0.133494D-82 -82.874538 -190.825675 Vib (Bot) 1 0.527818D+01 0.722484 1.663580 Vib (Bot) 2 0.264134D+01 0.421825 0.971288 Vib (Bot) 3 0.221915D+01 0.346188 0.797126 Vib (Bot) 4 0.212957D+01 0.328291 0.755919 Vib (Bot) 5 0.175009D+01 0.243061 0.559669 Vib (Bot) 6 0.159578D+01 0.202974 0.467365 Vib (Bot) 7 0.126034D+01 0.100487 0.231380 Vib (Bot) 8 0.944612D+00 -0.024746 -0.056981 Vib (Bot) 9 0.913463D+00 -0.039309 -0.090512 Vib (Bot) 10 0.695907D+00 -0.157449 -0.362539 Vib (Bot) 11 0.641430D+00 -0.192851 -0.444055 Vib (Bot) 12 0.517799D+00 -0.285839 -0.658168 Vib (Bot) 13 0.512447D+00 -0.290351 -0.668558 Vib (Bot) 14 0.453843D+00 -0.343094 -0.790004 Vib (Bot) 15 0.431278D+00 -0.365243 -0.841002 Vib (Bot) 16 0.385682D+00 -0.413771 -0.952743 Vib (Bot) 17 0.343679D+00 -0.463847 -1.068046 Vib (Bot) 18 0.279590D+00 -0.553478 -1.274431 Vib (Bot) 19 0.238029D+00 -0.623371 -1.435364 Vib (V=0) 0.208231D+05 4.318545 9.943817 Vib (V=0) 1 0.580180D+01 0.763563 1.758169 Vib (V=0) 2 0.318825D+01 0.503553 1.159473 Vib (V=0) 3 0.277478D+01 0.443229 1.020573 Vib (V=0) 4 0.268748D+01 0.429345 0.988603 Vib (V=0) 5 0.232012D+01 0.365510 0.841618 Vib (V=0) 6 0.217228D+01 0.336916 0.775778 Vib (V=0) 7 0.185590D+01 0.268554 0.618367 Vib (V=0) 8 0.156878D+01 0.195562 0.450299 Vib (V=0) 9 0.154135D+01 0.187902 0.432660 Vib (V=0) 10 0.135691D+01 0.132550 0.305207 Vib (V=0) 11 0.131329D+01 0.118359 0.272532 Vib (V=0) 12 0.121980D+01 0.086290 0.198689 Vib (V=0) 13 0.121596D+01 0.084920 0.195536 Vib (V=0) 14 0.117526D+01 0.070133 0.161488 Vib (V=0) 15 0.116030D+01 0.064572 0.148682 Vib (V=0) 16 0.113147D+01 0.053642 0.123515 Vib (V=0) 17 0.110673D+01 0.044040 0.101405 Vib (V=0) 18 0.107286D+01 0.030544 0.070330 Vib (V=0) 19 0.105377D+01 0.022744 0.052371 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.106274D+09 8.026428 18.481533 Rotational 0.154160D+07 6.187973 14.248333 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001795 -0.000010769 0.000002286 2 7 -0.000002454 0.000030561 -0.000006369 3 6 0.000008674 -0.000019743 0.000007649 4 7 0.000014196 0.000015142 -0.000009072 5 6 -0.000017665 -0.000002116 -0.000003237 6 6 0.000015493 0.000003066 0.000004398 7 6 0.000024619 -0.000016759 0.000006735 8 7 -0.000022532 0.000001823 0.000010471 9 6 -0.000001482 0.000002673 -0.000011031 10 7 -0.000011456 0.000000141 0.000007978 11 6 0.000008327 -0.000001767 -0.000009941 12 1 0.000001228 -0.000000822 0.000001943 13 1 -0.000001018 -0.000001068 0.000002821 14 1 0.000000194 0.000000311 0.000001007 15 1 -0.000002313 0.000001612 0.000003449 16 8 0.000001461 -0.000002102 0.000004523 17 6 -0.000006473 -0.000005436 -0.000005305 18 1 0.000002186 0.000000794 -0.000000470 19 1 0.000000127 0.000001388 -0.000002612 20 1 0.000000431 0.000001777 0.000000119 21 8 -0.000005928 -0.000001909 -0.000003911 22 1 -0.000000118 0.000001033 0.000000512 23 1 -0.000003308 0.000001550 -0.000001518 24 1 -0.000000395 0.000000621 -0.000000424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030561 RMS 0.000008367 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020140 RMS 0.000003644 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00014 0.00049 0.00075 0.00483 0.00525 Eigenvalues --- 0.00667 0.00769 0.01197 0.01315 0.02010 Eigenvalues --- 0.02290 0.03405 0.04677 0.04710 0.05298 Eigenvalues --- 0.06159 0.06212 0.06217 0.06310 0.06462 Eigenvalues --- 0.06533 0.11789 0.13263 0.13485 0.13555 Eigenvalues --- 0.15044 0.17029 0.17942 0.18173 0.18263 Eigenvalues --- 0.18273 0.18350 0.18786 0.19494 0.20403 Eigenvalues --- 0.21372 0.22652 0.23468 0.24032 0.25385 Eigenvalues --- 0.25624 0.33133 0.33783 0.34267 0.34292 Eigenvalues --- 0.34346 0.34565 0.34773 0.34941 0.35059 Eigenvalues --- 0.35561 0.35733 0.36168 0.36959 0.37265 Eigenvalues --- 0.37656 0.38531 0.39961 0.40703 0.42028 Eigenvalues --- 0.44119 0.45808 0.48055 0.55912 0.80282 Eigenvalues --- 0.83292 Angle between quadratic step and forces= 69.48 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00032521 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76302 0.00000 0.00000 -0.00001 -0.00001 2.76301 R2 2.05878 0.00000 0.00000 0.00000 0.00000 2.05878 R3 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R4 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R5 2.63067 0.00000 0.00000 0.00002 0.00002 2.63069 R6 2.60014 0.00000 0.00000 -0.00002 -0.00002 2.60012 R7 2.66099 0.00000 0.00000 -0.00002 -0.00002 2.66096 R8 2.31044 0.00000 0.00000 0.00000 0.00000 2.31044 R9 2.67960 0.00001 0.00000 0.00005 0.00005 2.67966 R10 2.77063 -0.00001 0.00000 -0.00002 -0.00002 2.77061 R11 2.70830 -0.00001 0.00000 -0.00003 -0.00003 2.70827 R12 2.32126 0.00000 0.00000 0.00000 0.00000 2.32126 R13 2.61094 0.00000 0.00000 0.00000 0.00000 2.61094 R14 2.62246 0.00001 0.00000 0.00003 0.00003 2.62249 R15 2.56984 0.00002 0.00000 0.00005 0.00005 2.56989 R16 2.51326 -0.00001 0.00000 -0.00003 -0.00003 2.51322 R17 2.56292 0.00000 0.00000 0.00001 0.00001 2.56292 R18 2.04497 0.00000 0.00000 0.00001 0.00001 2.04497 R19 2.75364 -0.00001 0.00000 -0.00004 -0.00004 2.75360 R20 2.06377 0.00000 0.00000 0.00000 0.00000 2.06377 R21 2.06395 0.00000 0.00000 0.00001 0.00001 2.06397 R22 2.06397 0.00000 0.00000 -0.00001 -0.00001 2.06397 R23 2.05657 0.00000 0.00000 0.00000 0.00000 2.05657 R24 2.06485 0.00000 0.00000 -0.00001 -0.00001 2.06484 R25 2.06483 0.00000 0.00000 0.00001 0.00001 2.06484 A1 1.87974 0.00000 0.00000 0.00000 0.00000 1.87974 A2 1.92103 0.00000 0.00000 0.00001 0.00001 1.92103 A3 1.92103 0.00000 0.00000 0.00000 0.00000 1.92103 A4 1.92480 0.00000 0.00000 -0.00005 -0.00005 1.92475 A5 1.92472 0.00000 0.00000 0.00004 0.00004 1.92475 A6 1.89274 0.00000 0.00000 0.00000 0.00000 1.89275 A7 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 A8 2.13167 0.00000 0.00000 0.00001 0.00001 2.13168 A9 2.08982 0.00000 0.00000 -0.00001 -0.00001 2.08981 A10 2.04488 0.00000 0.00000 -0.00001 -0.00001 2.04487 A11 2.11942 0.00000 0.00000 -0.00002 -0.00002 2.11940 A12 2.11889 0.00001 0.00000 0.00003 0.00003 2.11892 A13 2.21420 0.00000 0.00000 0.00000 0.00000 2.21420 A14 2.00876 0.00000 0.00000 0.00000 0.00000 2.00876 A15 2.06023 0.00000 0.00000 -0.00001 -0.00001 2.06022 A16 1.93764 0.00000 0.00000 0.00000 0.00000 1.93764 A17 2.14033 0.00000 0.00000 -0.00002 -0.00002 2.14032 A18 2.20521 0.00000 0.00000 0.00002 0.00002 2.20523 A19 2.16240 0.00000 0.00000 -0.00001 -0.00001 2.16239 A20 2.28632 0.00000 0.00000 0.00001 0.00001 2.28633 A21 1.83446 0.00000 0.00000 0.00000 0.00000 1.83446 A22 2.11744 0.00000 0.00000 0.00002 0.00002 2.11746 A23 2.21374 0.00000 0.00000 0.00000 0.00000 2.21374 A24 1.95201 -0.00001 0.00000 -0.00002 -0.00002 1.95199 A25 1.80791 0.00001 0.00000 0.00002 0.00002 1.80793 A26 1.98658 0.00000 0.00000 0.00000 0.00000 1.98657 A27 2.17383 0.00000 0.00000 0.00002 0.00002 2.17385 A28 2.12278 0.00000 0.00000 -0.00002 -0.00002 2.12276 A29 1.84382 0.00000 0.00000 0.00000 0.00000 1.84382 A30 2.21080 0.00000 0.00000 0.00000 0.00000 2.21080 A31 2.22856 0.00000 0.00000 0.00000 0.00000 2.22856 A32 1.89167 0.00000 0.00000 0.00000 0.00000 1.89166 A33 1.92374 0.00000 0.00000 0.00004 0.00004 1.92378 A34 1.92378 0.00000 0.00000 0.00000 0.00000 1.92378 A35 1.91631 0.00000 0.00000 -0.00004 -0.00004 1.91627 A36 1.91628 0.00000 0.00000 -0.00001 -0.00001 1.91627 A37 1.89218 0.00000 0.00000 0.00000 0.00000 1.89218 A38 1.87210 0.00000 0.00000 0.00001 0.00001 1.87212 A39 1.91997 0.00000 0.00000 0.00000 0.00000 1.91997 A40 1.91995 0.00000 0.00000 0.00001 0.00001 1.91997 A41 1.93041 0.00000 0.00000 0.00004 0.00004 1.93045 A42 1.93050 0.00000 0.00000 -0.00006 -0.00006 1.93044 A43 1.89115 0.00000 0.00000 0.00000 0.00000 1.89115 D1 -3.14081 0.00000 0.00000 -0.00079 -0.00079 3.14159 D2 -0.00032 0.00000 0.00000 0.00032 0.00032 -0.00001 D3 -1.04181 0.00000 0.00000 -0.00084 -0.00084 -1.04264 D4 2.09868 0.00000 0.00000 0.00026 0.00026 2.09895 D5 1.04346 0.00000 0.00000 -0.00083 -0.00083 1.04263 D6 -2.09923 0.00000 0.00000 0.00027 0.00027 -2.09896 D7 3.14128 0.00000 0.00000 0.00032 0.00032 -3.14159 D8 -0.00046 0.00000 0.00000 0.00046 0.00046 0.00000 D9 0.00076 0.00000 0.00000 -0.00076 -0.00076 0.00000 D10 -3.14098 0.00000 0.00000 -0.00061 -0.00061 -3.14159 D11 -3.14094 0.00000 0.00000 -0.00065 -0.00065 -3.14159 D12 0.00079 0.00000 0.00000 -0.00079 -0.00079 0.00000 D13 -0.00047 0.00000 0.00000 0.00046 0.00046 0.00000 D14 3.14126 0.00000 0.00000 0.00033 0.00033 3.14159 D15 -0.00080 0.00000 0.00000 0.00080 0.00080 0.00000 D16 3.14139 0.00000 0.00000 0.00020 0.00020 3.14159 D17 3.14094 0.00000 0.00000 0.00066 0.00066 3.14159 D18 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D19 0.00045 0.00000 0.00000 -0.00045 -0.00045 0.00000 D20 -3.14116 0.00000 0.00000 -0.00043 -0.00043 -3.14159 D21 3.14143 0.00000 0.00000 0.00016 0.00016 -3.14159 D22 -0.00019 0.00000 0.00000 0.00019 0.00019 0.00000 D23 3.14085 0.00000 0.00000 0.00074 0.00074 -3.14159 D24 -1.04177 0.00000 0.00000 0.00079 0.00079 -1.04098 D25 1.04019 0.00000 0.00000 0.00080 0.00080 1.04099 D26 -0.00019 0.00000 0.00000 0.00020 0.00020 0.00001 D27 2.10037 0.00000 0.00000 0.00025 0.00025 2.10061 D28 -2.10086 0.00000 0.00000 0.00025 0.00025 -2.10060 D29 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D30 3.14155 0.00000 0.00000 0.00004 0.00004 3.14159 D31 3.14152 0.00000 0.00000 0.00007 0.00007 3.14159 D32 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D33 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D34 -3.14159 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D35 -3.14151 0.00000 0.00000 -0.00008 -0.00008 -3.14159 D36 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D37 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D38 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D39 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D40 -3.14143 0.00000 0.00000 -0.00016 -0.00016 -3.14159 D41 3.14149 0.00000 0.00000 0.00010 0.00010 3.14159 D42 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D45 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D46 3.14144 0.00000 0.00000 0.00015 0.00015 3.14159 D47 3.14156 0.00000 0.00000 0.00003 0.00003 -3.14159 D48 -0.00016 0.00000 0.00000 0.00016 0.00016 0.00000 D49 -3.14121 0.00000 0.00000 -0.00038 -0.00038 -3.14159 D50 -1.04361 0.00000 0.00000 -0.00041 -0.00041 -1.04402 D51 1.04440 0.00000 0.00000 -0.00038 -0.00038 1.04402 D52 0.00054 0.00000 0.00000 -0.00054 -0.00054 0.00000 D53 2.09814 0.00000 0.00000 -0.00056 -0.00056 2.09758 D54 -2.09704 0.00000 0.00000 -0.00053 -0.00053 -2.09757 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000991 0.001800 YES RMS Displacement 0.000325 0.001200 YES Predicted change in Energy=-2.226960D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4621 -DE/DX = 0.0 ! ! R2 R(1,22) 1.0895 -DE/DX = 0.0 ! ! R3 R(1,23) 1.093 -DE/DX = 0.0 ! ! R4 R(1,24) 1.093 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3921 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3759 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4081 -DE/DX = 0.0 ! ! R8 R(3,21) 1.2226 -DE/DX = 0.0 ! ! R9 R(4,5) 1.418 -DE/DX = 0.0 ! ! R10 R(4,17) 1.4662 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4332 -DE/DX = 0.0 ! ! R12 R(5,16) 1.2284 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3817 -DE/DX = 0.0 ! ! R14 R(6,10) 1.3877 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3599 -DE/DX = 0.0 ! ! R16 R(8,9) 1.33 -DE/DX = 0.0 ! ! R17 R(9,10) 1.3562 -DE/DX = 0.0 ! ! R18 R(9,15) 1.0821 -DE/DX = 0.0 ! ! R19 R(10,11) 1.4572 -DE/DX = 0.0 ! ! R20 R(11,12) 1.0921 -DE/DX = 0.0 ! ! R21 R(11,13) 1.0922 -DE/DX = 0.0 ! ! R22 R(11,14) 1.0922 -DE/DX = 0.0 ! ! R23 R(17,18) 1.0883 -DE/DX = 0.0 ! ! R24 R(17,19) 1.0927 -DE/DX = 0.0 ! ! R25 R(17,20) 1.0927 -DE/DX = 0.0 ! ! A1 A(2,1,22) 107.7011 -DE/DX = 0.0 ! ! A2 A(2,1,23) 110.0667 -DE/DX = 0.0 ! ! A3 A(2,1,24) 110.067 -DE/DX = 0.0 ! ! A4 A(22,1,23) 110.2829 -DE/DX = 0.0 ! ! A5 A(22,1,24) 110.2783 -DE/DX = 0.0 ! ! A6 A(23,1,24) 108.4463 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.1262 -DE/DX = 0.0 ! ! A8 A(1,2,7) 122.1359 -DE/DX = 0.0 ! ! A9 A(3,2,7) 119.7378 -DE/DX = 0.0 ! ! A10 A(2,3,4) 117.1627 -DE/DX = 0.0 ! ! A11 A(2,3,21) 121.434 -DE/DX = 0.0 ! ! A12 A(4,3,21) 121.4033 -DE/DX = 0.0 ! ! A13 A(3,4,5) 126.8641 -DE/DX = 0.0 ! ! A14 A(3,4,17) 115.0935 -DE/DX = 0.0 ! ! A15 A(5,4,17) 118.0425 -DE/DX = 0.0 ! ! A16 A(4,5,6) 111.0187 -DE/DX = 0.0 ! ! A17 A(4,5,16) 122.6321 -DE/DX = 0.0 ! ! A18 A(6,5,16) 126.3492 -DE/DX = 0.0 ! ! A19 A(5,6,7) 123.8965 -DE/DX = 0.0 ! ! A20 A(5,6,10) 130.9967 -DE/DX = 0.0 ! ! A21 A(7,6,10) 105.1068 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.3201 -DE/DX = 0.0 ! ! A23 A(2,7,8) 126.8378 -DE/DX = 0.0 ! ! A24 A(6,7,8) 111.842 -DE/DX = 0.0 ! ! A25 A(7,8,9) 103.5857 -DE/DX = 0.0 ! ! A26 A(8,9,10) 113.8224 -DE/DX = 0.0 ! ! A27 A(8,9,15) 124.5512 -DE/DX = 0.0 ! ! A28 A(10,9,15) 121.6263 -DE/DX = 0.0 ! ! A29 A(6,10,9) 105.6431 -DE/DX = 0.0 ! ! A30 A(6,10,11) 126.6697 -DE/DX = 0.0 ! ! A31 A(9,10,11) 127.6873 -DE/DX = 0.0 ! ! A32 A(10,11,12) 108.3844 -DE/DX = 0.0 ! ! A33 A(10,11,13) 110.2223 -DE/DX = 0.0 ! ! A34 A(10,11,14) 110.2245 -DE/DX = 0.0 ! ! A35 A(12,11,13) 109.7966 -DE/DX = 0.0 ! ! A36 A(12,11,14) 109.7947 -DE/DX = 0.0 ! ! A37 A(13,11,14) 108.4137 -DE/DX = 0.0 ! ! A38 A(4,17,18) 107.2637 -DE/DX = 0.0 ! ! A39 A(4,17,19) 110.0062 -DE/DX = 0.0 ! ! A40 A(4,17,20) 110.0052 -DE/DX = 0.0 ! ! A41 A(18,17,19) 110.6043 -DE/DX = 0.0 ! ! A42 A(18,17,20) 110.6096 -DE/DX = 0.0 ! ! A43 A(19,17,20) 108.3547 -DE/DX = 0.0 ! ! D1 D(22,1,2,3) 180.0448 -DE/DX = 0.0 ! ! D2 D(22,1,2,7) -0.0184 -DE/DX = 0.0 ! ! D3 D(23,1,2,3) -59.691 -DE/DX = 0.0 ! ! D4 D(23,1,2,7) 120.2457 -DE/DX = 0.0 ! ! D5 D(24,1,2,3) 59.7861 -DE/DX = 0.0 ! ! D6 D(24,1,2,7) -120.2771 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -180.0181 -DE/DX = 0.0 ! ! D8 D(1,2,3,21) -0.0265 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) 0.0435 -DE/DX = 0.0 ! ! D10 D(7,2,3,21) -179.9649 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) -179.9625 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) 0.0453 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) -0.0267 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) 179.9811 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -0.046 -DE/DX = 0.0 ! ! D16 D(2,3,4,17) 179.9884 -DE/DX = 0.0 ! ! D17 D(21,3,4,5) 179.9624 -DE/DX = 0.0 ! ! D18 D(21,3,4,17) -0.0031 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.0261 -DE/DX = 0.0 ! ! D20 D(3,4,5,16) -179.9754 -DE/DX = 0.0 ! ! D21 D(17,4,5,6) -180.0093 -DE/DX = 0.0 ! ! D22 D(17,4,5,16) -0.0107 -DE/DX = 0.0 ! ! D23 D(3,4,17,18) -180.0423 -DE/DX = 0.0 ! ! D24 D(3,4,17,19) -59.6891 -DE/DX = 0.0 ! ! D25 D(3,4,17,20) 59.5986 -DE/DX = 0.0 ! ! D26 D(5,4,17,18) -0.0111 -DE/DX = 0.0 ! ! D27 D(5,4,17,19) 120.3421 -DE/DX = 0.0 ! ! D28 D(5,4,17,20) -120.3702 -DE/DX = 0.0 ! ! D29 D(4,5,6,7) -0.0055 -DE/DX = 0.0 ! ! D30 D(4,5,6,10) 179.9976 -DE/DX = 0.0 ! ! D31 D(16,5,6,7) 179.996 -DE/DX = 0.0 ! ! D32 D(16,5,6,10) -0.001 -DE/DX = 0.0 ! ! D33 D(5,6,7,2) 0.007 -DE/DX = 0.0 ! ! D34 D(5,6,7,8) -179.9997 -DE/DX = 0.0 ! ! D35 D(10,6,7,2) -179.9954 -DE/DX = 0.0 ! ! D36 D(10,6,7,8) -0.0021 -DE/DX = 0.0 ! ! D37 D(5,6,10,9) 179.9991 -DE/DX = 0.0 ! ! D38 D(5,6,10,11) 0.0065 -DE/DX = 0.0 ! ! D39 D(7,6,10,9) 0.0018 -DE/DX = 0.0 ! ! D40 D(7,6,10,11) -179.9908 -DE/DX = 0.0 ! ! D41 D(2,7,8,9) 179.9943 -DE/DX = 0.0 ! ! D42 D(6,7,8,9) 0.0015 -DE/DX = 0.0 ! ! D43 D(7,8,9,10) -0.0003 -DE/DX = 0.0 ! ! D44 D(7,8,9,15) 180.0007 -DE/DX = 0.0 ! ! D45 D(8,9,10,6) -0.001 -DE/DX = 0.0 ! ! D46 D(8,9,10,11) 179.9915 -DE/DX = 0.0 ! ! D47 D(15,9,10,6) -180.0019 -DE/DX = 0.0 ! ! D48 D(15,9,10,11) -0.0094 -DE/DX = 0.0 ! ! D49 D(6,10,11,12) -179.9778 -DE/DX = 0.0 ! ! D50 D(6,10,11,13) -59.7943 -DE/DX = 0.0 ! ! D51 D(6,10,11,14) 59.8396 -DE/DX = 0.0 ! ! D52 D(9,10,11,12) 0.0311 -DE/DX = 0.0 ! ! D53 D(9,10,11,13) 120.2146 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 33 minutes 36.7 seconds. File lengths (MBytes): RWF= 156 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 12 21:35:20 2018.