Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/379056/Gau-5612.inp" -scrdir="/scratch/webmo-13362/379056/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 5613. 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 20-May-2019 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %MEM=8GB -------------------------------------------- #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; ---------- C13H10O4N2 ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C N 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 4 B8 5 A7 6 D6 0 C 2 B9 3 A8 4 D7 0 O 10 B10 2 A9 3 D8 0 H 8 B11 9 A10 4 D9 0 H 7 B12 6 A11 5 D10 0 H 6 B13 7 A12 8 D11 0 H 5 B14 6 A13 7 D12 0 O 3 B15 4 A14 5 D13 0 C 1 B16 2 A15 3 D14 0 N 17 B17 1 A16 2 D15 0 C 18 B18 17 A17 1 D16 0 C 19 B19 18 A18 17 D17 0 C 1 B20 2 A19 3 D18 0 H 21 B21 1 A20 2 D19 0 H 21 B22 1 A21 2 D20 0 H 20 B23 21 A22 1 D21 0 H 20 B24 21 A23 1 D22 0 O 19 B25 20 A24 21 D23 0 H 18 B26 17 A25 1 D24 0 O 17 B27 1 A26 2 D25 0 H 1 B28 2 A27 3 D26 0 Variables: B1 1.44072 B2 1.3842 B3 1.35917 B4 1.33873 B5 1.35342 B6 1.35552 B7 1.34982 B8 1.35232 B9 1.38702 B10 1.21101 B11 1.1138 B12 1.1082 B13 1.1036 B14 1.10858 B15 1.21418 B16 1.53972 B17 1.37361 B18 1.37803 B19 1.52749 B20 1.55647 B21 1.12105 B22 1.12342 B23 1.12009 B24 1.11857 B25 1.20802 B26 1.01978 B27 1.20868 B28 1.11481 A1 137.7037 A2 119.78962 A3 135.11842 A4 114.71801 A5 123.28649 A6 121.97654 A7 121.12661 A8 92.65714 A9 121.36499 A10 124.19352 A11 120.82622 A12 118.93118 A13 122.15917 A14 119.73093 A15 111.07706 A16 119.65723 A17 125.63927 A18 116.75369 A19 122.94452 A20 114.95254 A21 109.31873 A22 110.85032 A23 110.25155 A24 124.31495 A25 114.00778 A26 122.99121 A27 98.91893 D1 -171.2606 D2 174.80953 D3 -177.48756 D4 -2.21589 D5 2.0775 D6 -0.30078 D7 1.84862 D8 -176.78555 D9 178.05769 D10 -179.67905 D11 -177.49795 D12 179.65559 D13 -4.74543 D14 -116.85537 D15 141.67928 D16 4.92127 D17 -24.65145 D18 27.11664 D19 11.05663 D20 125.51387 D21 78.42922 D22 -165.12329 D23 -137.68845 D24 170.21915 D25 -42.72795 D26 137.90545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4407 estimate D2E/DX2 ! ! R2 R(1,17) 1.5397 estimate D2E/DX2 ! ! R3 R(1,21) 1.5565 estimate D2E/DX2 ! ! R4 R(1,29) 1.1148 estimate D2E/DX2 ! ! R5 R(2,3) 1.3842 estimate D2E/DX2 ! ! R6 R(2,10) 1.387 estimate D2E/DX2 ! ! R7 R(3,4) 1.3592 estimate D2E/DX2 ! ! R8 R(3,16) 1.2142 estimate D2E/DX2 ! ! R9 R(4,5) 1.3387 estimate D2E/DX2 ! ! R10 R(4,9) 1.3523 estimate D2E/DX2 ! ! R11 R(5,6) 1.3534 estimate D2E/DX2 ! ! R12 R(5,15) 1.1086 estimate D2E/DX2 ! ! R13 R(6,7) 1.3555 estimate D2E/DX2 ! ! R14 R(6,14) 1.1036 estimate D2E/DX2 ! ! R15 R(7,8) 1.3498 estimate D2E/DX2 ! ! R16 R(7,13) 1.1082 estimate D2E/DX2 ! ! R17 R(8,9) 1.3351 estimate D2E/DX2 ! ! R18 R(8,12) 1.1138 estimate D2E/DX2 ! ! R19 R(9,10) 1.3546 estimate D2E/DX2 ! ! R20 R(10,11) 1.211 estimate D2E/DX2 ! ! R21 R(17,18) 1.3736 estimate D2E/DX2 ! ! R22 R(17,28) 1.2087 estimate D2E/DX2 ! ! R23 R(18,19) 1.378 estimate D2E/DX2 ! ! R24 R(18,27) 1.0198 estimate D2E/DX2 ! ! R25 R(19,20) 1.5275 estimate D2E/DX2 ! ! R26 R(19,26) 1.208 estimate D2E/DX2 ! ! R27 R(20,21) 1.5457 estimate D2E/DX2 ! ! R28 R(20,24) 1.1201 estimate D2E/DX2 ! ! R29 R(20,25) 1.1186 estimate D2E/DX2 ! ! R30 R(21,22) 1.1211 estimate D2E/DX2 ! ! R31 R(21,23) 1.1234 estimate D2E/DX2 ! ! A1 A(2,1,17) 111.0771 estimate D2E/DX2 ! ! A2 A(2,1,21) 122.9445 estimate D2E/DX2 ! ! A3 A(2,1,29) 98.9189 estimate D2E/DX2 ! ! A4 A(17,1,21) 115.9576 estimate D2E/DX2 ! ! A5 A(17,1,29) 100.7511 estimate D2E/DX2 ! ! A6 A(21,1,29) 102.1187 estimate D2E/DX2 ! ! A7 A(1,2,3) 137.7037 estimate D2E/DX2 ! ! A8 A(1,2,10) 129.2788 estimate D2E/DX2 ! ! A9 A(3,2,10) 92.6571 estimate D2E/DX2 ! ! A10 A(2,3,4) 119.7896 estimate D2E/DX2 ! ! A11 A(2,3,16) 120.4779 estimate D2E/DX2 ! ! A12 A(4,3,16) 119.7309 estimate D2E/DX2 ! ! A13 A(3,4,5) 135.1184 estimate D2E/DX2 ! ! A14 A(3,4,9) 103.712 estimate D2E/DX2 ! ! A15 A(5,4,9) 121.1266 estimate D2E/DX2 ! ! A16 A(4,5,6) 114.718 estimate D2E/DX2 ! ! A17 A(4,5,15) 123.0948 estimate D2E/DX2 ! ! A18 A(6,5,15) 122.1592 estimate D2E/DX2 ! ! A19 A(5,6,7) 123.2865 estimate D2E/DX2 ! ! A20 A(5,6,14) 117.781 estimate D2E/DX2 ! ! A21 A(7,6,14) 118.9312 estimate D2E/DX2 ! ! A22 A(6,7,8) 121.9765 estimate D2E/DX2 ! ! A23 A(6,7,13) 120.8262 estimate D2E/DX2 ! ! A24 A(8,7,13) 117.1752 estimate D2E/DX2 ! ! A25 A(7,8,9) 113.6698 estimate D2E/DX2 ! ! A26 A(7,8,12) 122.1217 estimate D2E/DX2 ! ! A27 A(9,8,12) 124.1935 estimate D2E/DX2 ! ! A28 A(4,9,8) 125.1105 estimate D2E/DX2 ! ! A29 A(4,9,10) 104.0733 estimate D2E/DX2 ! ! A30 A(8,9,10) 130.8096 estimate D2E/DX2 ! ! A31 A(2,10,9) 119.708 estimate D2E/DX2 ! ! A32 A(2,10,11) 121.365 estimate D2E/DX2 ! ! A33 A(9,10,11) 118.8363 estimate D2E/DX2 ! ! A34 A(1,17,18) 119.6572 estimate D2E/DX2 ! ! A35 A(1,17,28) 122.9912 estimate D2E/DX2 ! ! A36 A(18,17,28) 117.2126 estimate D2E/DX2 ! ! A37 A(17,18,19) 125.6393 estimate D2E/DX2 ! ! A38 A(17,18,27) 114.0078 estimate D2E/DX2 ! ! A39 A(19,18,27) 118.7519 estimate D2E/DX2 ! ! A40 A(18,19,20) 116.7537 estimate D2E/DX2 ! ! A41 A(18,19,26) 118.9295 estimate D2E/DX2 ! ! A42 A(20,19,26) 124.3149 estimate D2E/DX2 ! ! A43 A(19,20,21) 112.4181 estimate D2E/DX2 ! ! A44 A(19,20,24) 107.7748 estimate D2E/DX2 ! ! A45 A(19,20,25) 109.7862 estimate D2E/DX2 ! ! A46 A(21,20,24) 110.8503 estimate D2E/DX2 ! ! A47 A(21,20,25) 110.2515 estimate D2E/DX2 ! ! A48 A(24,20,25) 105.5025 estimate D2E/DX2 ! ! A49 A(1,21,20) 114.1864 estimate D2E/DX2 ! ! A50 A(1,21,22) 114.9525 estimate D2E/DX2 ! ! A51 A(1,21,23) 109.3187 estimate D2E/DX2 ! ! A52 A(20,21,22) 110.3029 estimate D2E/DX2 ! ! A53 A(20,21,23) 104.4742 estimate D2E/DX2 ! ! A54 A(22,21,23) 102.3961 estimate D2E/DX2 ! ! D1 D(17,1,2,3) -116.8554 estimate D2E/DX2 ! ! D2 D(17,1,2,10) 72.0514 estimate D2E/DX2 ! ! D3 D(21,1,2,3) 27.1166 estimate D2E/DX2 ! ! D4 D(21,1,2,10) -143.9766 estimate D2E/DX2 ! ! D5 D(29,1,2,3) 137.9054 estimate D2E/DX2 ! ! D6 D(29,1,2,10) -33.1878 estimate D2E/DX2 ! ! D7 D(2,1,17,18) 141.6793 estimate D2E/DX2 ! ! D8 D(2,1,17,28) -42.7279 estimate D2E/DX2 ! ! D9 D(21,1,17,18) -5.0235 estimate D2E/DX2 ! ! D10 D(21,1,17,28) 170.5692 estimate D2E/DX2 ! ! D11 D(29,1,17,18) -114.2983 estimate D2E/DX2 ! ! D12 D(29,1,17,28) 61.2945 estimate D2E/DX2 ! ! D13 D(2,1,21,20) -117.884 estimate D2E/DX2 ! ! D14 D(2,1,21,22) 11.0566 estimate D2E/DX2 ! ! D15 D(2,1,21,23) 125.5139 estimate D2E/DX2 ! ! D16 D(17,1,21,20) 24.497 estimate D2E/DX2 ! ! D17 D(17,1,21,22) 153.4376 estimate D2E/DX2 ! ! D18 D(17,1,21,23) -92.1052 estimate D2E/DX2 ! ! D19 D(29,1,21,20) 132.9624 estimate D2E/DX2 ! ! D20 D(29,1,21,22) -98.097 estimate D2E/DX2 ! ! D21 D(29,1,21,23) 16.3603 estimate D2E/DX2 ! ! D22 D(1,2,3,4) -171.2606 estimate D2E/DX2 ! ! D23 D(1,2,3,16) 8.291 estimate D2E/DX2 ! ! D24 D(10,2,3,4) 1.8486 estimate D2E/DX2 ! ! D25 D(10,2,3,16) -178.5998 estimate D2E/DX2 ! ! D26 D(1,2,10,9) 173.724 estimate D2E/DX2 ! ! D27 D(1,2,10,11) -2.7727 estimate D2E/DX2 ! ! D28 D(3,2,10,9) -0.2888 estimate D2E/DX2 ! ! D29 D(3,2,10,11) -176.7856 estimate D2E/DX2 ! ! D30 D(2,3,4,5) 174.8095 estimate D2E/DX2 ! ! D31 D(2,3,4,9) -2.7119 estimate D2E/DX2 ! ! D32 D(16,3,4,5) -4.7454 estimate D2E/DX2 ! ! D33 D(16,3,4,9) 177.7332 estimate D2E/DX2 ! ! D34 D(3,4,5,6) -177.4876 estimate D2E/DX2 ! ! D35 D(3,4,5,15) 0.6213 estimate D2E/DX2 ! ! D36 D(9,4,5,6) -0.3008 estimate D2E/DX2 ! ! D37 D(9,4,5,15) 177.8081 estimate D2E/DX2 ! ! D38 D(3,4,9,8) -178.7777 estimate D2E/DX2 ! ! D39 D(3,4,9,10) 2.0667 estimate D2E/DX2 ! ! D40 D(5,4,9,8) 3.2653 estimate D2E/DX2 ! ! D41 D(5,4,9,10) -175.8904 estimate D2E/DX2 ! ! D42 D(4,5,6,7) -2.2159 estimate D2E/DX2 ! ! D43 D(4,5,6,14) 177.3641 estimate D2E/DX2 ! ! D44 D(15,5,6,7) 179.6556 estimate D2E/DX2 ! ! D45 D(15,5,6,14) -0.7644 estimate D2E/DX2 ! ! D46 D(5,6,7,8) 2.0775 estimate D2E/DX2 ! ! D47 D(5,6,7,13) -179.679 estimate D2E/DX2 ! ! D48 D(14,6,7,8) -177.498 estimate D2E/DX2 ! ! D49 D(14,6,7,13) 0.7455 estimate D2E/DX2 ! ! D50 D(6,7,8,9) 0.6985 estimate D2E/DX2 ! ! D51 D(6,7,8,12) 179.3479 estimate D2E/DX2 ! ! D52 D(13,7,8,9) -177.6059 estimate D2E/DX2 ! ! D53 D(13,7,8,12) 1.0434 estimate D2E/DX2 ! ! D54 D(7,8,9,4) -3.3253 estimate D2E/DX2 ! ! D55 D(7,8,9,10) 175.5926 estimate D2E/DX2 ! ! D56 D(12,8,9,4) 178.0577 estimate D2E/DX2 ! ! D57 D(12,8,9,10) -3.0244 estimate D2E/DX2 ! ! D58 D(4,9,10,2) -1.1971 estimate D2E/DX2 ! ! D59 D(4,9,10,11) 175.3882 estimate D2E/DX2 ! ! D60 D(8,9,10,2) 179.7155 estimate D2E/DX2 ! ! D61 D(8,9,10,11) -3.6992 estimate D2E/DX2 ! ! D62 D(1,17,18,19) 4.9213 estimate D2E/DX2 ! ! D63 D(1,17,18,27) 170.2191 estimate D2E/DX2 ! ! D64 D(28,17,18,19) -170.9225 estimate D2E/DX2 ! ! D65 D(28,17,18,27) -5.6246 estimate D2E/DX2 ! ! D66 D(17,18,19,20) -24.6515 estimate D2E/DX2 ! ! D67 D(17,18,19,26) 155.823 estimate D2E/DX2 ! ! D68 D(27,18,19,20) 170.6823 estimate D2E/DX2 ! ! D69 D(27,18,19,26) -8.8433 estimate D2E/DX2 ! ! D70 D(18,19,20,21) 42.8143 estimate D2E/DX2 ! ! D71 D(18,19,20,24) -79.6368 estimate D2E/DX2 ! ! D72 D(18,19,20,25) 165.9309 estimate D2E/DX2 ! ! D73 D(26,19,20,21) -137.6885 estimate D2E/DX2 ! ! D74 D(26,19,20,24) 99.8605 estimate D2E/DX2 ! ! D75 D(26,19,20,25) -14.5718 estimate D2E/DX2 ! ! D76 D(19,20,21,1) -42.2679 estimate D2E/DX2 ! ! D77 D(19,20,21,22) -173.5116 estimate D2E/DX2 ! ! D78 D(19,20,21,23) 77.1045 estimate D2E/DX2 ! ! D79 D(24,20,21,1) 78.4292 estimate D2E/DX2 ! ! D80 D(24,20,21,22) -52.8145 estimate D2E/DX2 ! ! D81 D(24,20,21,23) -162.1984 estimate D2E/DX2 ! ! D82 D(25,20,21,1) -165.1233 estimate D2E/DX2 ! ! D83 D(25,20,21,22) 63.6329 estimate D2E/DX2 ! ! D84 D(25,20,21,23) -45.7509 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 174 maximum allowed number of steps= 174. 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 1.440719 3 6 0 0.931520 0.000000 2.464580 4 6 0 0.523582 -0.179224 3.748644 5 6 0 1.139651 -0.317758 4.929095 6 6 0 0.311524 -0.531631 5.978009 7 6 0 -1.039076 -0.559345 5.865968 8 6 0 -1.660838 -0.413866 4.676744 9 6 0 -0.822701 -0.259118 3.649095 10 6 0 -1.060709 -0.166232 2.318834 11 8 0 -2.196475 -0.293595 1.918395 12 1 0 -2.769974 -0.446867 4.580391 13 1 0 -1.679123 -0.732828 6.753858 14 1 0 0.768559 -0.697377 6.968756 15 1 0 2.242082 -0.293373 5.043079 16 8 0 2.111872 0.150893 2.223263 17 6 0 -0.649020 1.281762 -0.553720 18 7 0 -0.123053 1.881458 -1.671987 19 6 0 0.911340 1.387346 -2.436740 20 6 0 1.884520 0.435178 -1.744254 21 6 0 1.162613 -0.595365 -0.846452 22 1 0 1.909887 -1.197037 -0.266510 23 1 0 0.748787 -1.352959 -1.565383 24 1 0 2.600188 1.054084 -1.144765 25 1 0 2.510388 -0.088805 -2.509060 26 8 0 1.000708 1.731555 -3.591234 27 1 0 -0.704457 2.626240 -2.055688 28 8 0 -1.661108 1.757832 -0.095513 29 1 0 -0.817233 -0.738285 -0.172837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.440719 0.000000 3 C 2.634745 1.384204 0.000000 4 C 3.789273 2.373346 1.359175 0.000000 5 C 5.069098 3.683550 2.493617 1.338730 0.000000 6 C 6.009681 4.578938 3.607106 2.266987 1.353423 7 C 5.983488 4.579888 3.970587 2.658844 2.383892 8 C 4.980120 3.660809 3.432969 2.384977 2.813477 9 C 3.749649 2.370844 2.132490 1.352320 2.343644 10 C 2.555333 1.387019 2.004459 2.134128 3.417310 11 O 2.931031 2.266909 3.188867 3.280487 4.493844 12 H 5.371445 4.210699 4.286888 3.407484 3.927267 13 H 6.997935 5.620136 5.074486 3.766922 3.383419 14 H 7.045607 5.624608 4.560756 3.270722 2.107614 15 H 5.526812 4.253234 2.907284 2.154493 1.108577 16 O 3.070126 2.257244 1.214180 2.226753 2.913138 17 C 1.539723 2.458033 3.640213 4.692527 5.984903 18 N 2.520033 3.639226 4.665103 5.835047 7.071439 19 C 2.948384 4.217814 5.093925 6.392454 7.564062 20 C 2.604461 3.726238 4.337265 5.692237 6.756873 21 C 1.556473 2.633872 3.372061 4.657943 5.782261 22 H 2.269712 2.827578 3.138303 4.367979 5.325477 23 H 2.200364 3.380507 4.254937 5.446765 6.588070 24 H 3.030273 3.815337 4.113746 5.456994 6.395850 25 H 3.550396 4.680885 5.218984 6.566157 7.566868 26 O 4.110555 5.414818 6.298885 7.599508 8.764417 27 H 3.408702 4.429251 5.477808 6.562695 7.800965 28 O 2.420408 2.865181 4.045463 4.827276 6.115473 29 H 1.114812 1.953586 3.249487 4.181906 5.480506 6 7 8 9 10 6 C 0.000000 7 C 1.355523 0.000000 8 C 2.365877 1.349818 0.000000 9 C 2.604721 2.247550 1.335097 0.000000 10 C 3.925061 3.568917 2.445652 1.354574 0.000000 11 O 4.777780 4.122321 2.812447 2.209924 1.211006 12 H 3.384694 2.159020 1.113802 2.166664 2.848681 13 H 2.145949 1.108199 2.101541 3.255367 4.513636 14 H 1.103600 2.121965 3.351965 3.707335 5.024949 15 H 2.158220 3.393212 3.921927 3.367086 4.283236 16 O 4.219621 4.868491 4.535622 3.288286 3.189824 17 C 6.846497 6.689859 5.590767 4.479746 3.243106 18 N 8.033324 7.976050 6.923848 5.778017 4.582454 19 C 8.651604 8.748067 7.775739 6.538740 5.377552 20 C 7.939923 8.212914 7.383742 6.074479 5.054181 21 C 6.877621 7.064369 6.205683 4.925898 3.891831 22 H 6.480088 6.834495 6.148104 4.866075 4.070750 23 H 7.600561 7.684481 6.756651 5.554893 4.446317 24 H 7.647638 8.062119 7.362145 6.035044 5.185350 25 H 8.778464 9.108303 8.315080 7.004381 6.005604 26 O 9.857352 9.942214 8.946849 7.727222 6.540637 27 H 8.691642 8.544738 7.448660 6.394045 5.202043 28 O 6.783847 6.426157 5.243158 4.335101 3.145086 29 H 6.256972 6.045527 4.933087 3.851856 2.568063 11 12 13 14 15 11 O 0.000000 12 H 2.727382 0.000000 13 H 4.882856 2.448610 0.000000 14 H 5.870316 4.276477 2.457353 0.000000 15 H 5.428116 5.035707 4.300667 2.458195 0.000000 16 O 4.341932 5.453970 5.973181 5.004374 2.857567 17 C 3.314773 5.817705 7.649862 7.906590 6.493357 18 N 4.681963 7.177709 8.958276 9.061336 7.444183 19 C 5.608144 8.133666 9.781244 9.634823 7.780963 20 C 5.531783 7.902117 9.288794 8.856895 6.835680 21 C 4.361068 6.703574 8.115360 7.825801 5.995250 22 H 4.738378 6.779107 7.898230 7.341755 5.396174 23 H 4.683324 7.139553 8.688445 8.559305 6.857435 24 H 5.848689 7.991802 9.159355 8.500100 6.342972 25 H 6.465203 8.847075 10.186678 9.655740 7.559672 26 O 6.684252 9.259536 10.967024 10.838219 8.955038 27 H 5.152173 7.599203 9.478471 9.729172 8.221844 28 O 2.924174 5.287188 7.288182 7.863538 6.771075 29 H 2.544270 5.146970 6.980114 7.315652 6.063261 16 17 18 19 20 16 O 0.000000 17 C 4.075908 0.000000 18 N 4.812766 1.373608 0.000000 19 C 4.968473 2.447782 1.378028 0.000000 20 C 3.984181 2.924534 2.475337 1.527495 0.000000 21 C 3.298658 2.625131 2.910171 2.554075 1.545710 22 H 2.838430 3.574205 3.947827 3.519379 2.201931 23 H 4.298071 3.149457 3.351555 2.880097 2.125870 24 H 3.521054 3.310366 2.894572 2.152317 1.120094 25 H 4.755118 3.960261 3.393764 2.177431 1.118569 26 O 6.127117 3.485743 2.229085 1.208025 2.423438 27 H 5.689330 2.016582 1.019784 2.071439 3.405958 28 O 4.711089 1.208685 2.205939 3.498012 4.127861 29 H 3.887363 2.062512 3.097158 3.554086 3.338538 21 22 23 24 25 21 C 0.000000 22 H 1.121053 0.000000 23 H 1.123416 1.749153 0.000000 24 H 2.208233 2.513044 3.065691 0.000000 25 H 2.199401 2.572510 2.364709 1.782010 0.000000 26 O 3.602027 4.522947 3.698887 3.000419 2.600759 27 H 3.914964 4.965219 4.264545 3.771225 4.232286 28 O 3.751645 4.638156 4.200611 4.444641 5.161071 29 H 2.096180 2.767022 2.183901 3.979446 4.117380 26 27 28 29 26 O 0.000000 27 H 2.462916 0.000000 28 O 4.393862 2.347680 0.000000 29 H 4.592435 3.857185 2.636040 0.000000 Stoichiometry C13H10N2O4 Framework group C1[X(C13H10N2O4)] Deg. of freedom 81 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 -1.268189 0.132516 0.621323 2 7 0 0.122938 -0.002769 0.271844 3 6 0 0.985064 -1.009353 -0.127590 4 6 0 2.320084 -0.765189 -0.201485 5 6 0 3.406980 -1.504421 -0.455240 6 6 0 4.579689 -0.834063 -0.370806 7 6 0 4.661053 0.491245 -0.098079 8 6 0 3.564918 1.238182 0.152084 9 6 0 2.424499 0.544837 0.117420 10 6 0 1.151741 0.919977 0.389861 11 8 0 0.947568 2.043506 0.793016 12 1 0 3.629813 2.325014 0.386901 13 1 0 5.643780 1.000554 -0.043720 14 1 0 5.511044 -1.405203 -0.526723 15 1 0 3.361930 -2.587990 -0.685005 16 8 0 0.558297 -2.111738 -0.404810 17 6 0 -1.999083 1.061787 -0.365082 18 7 0 -3.283324 0.766391 -0.752721 19 6 0 -4.052593 -0.266438 -0.262363 20 6 0 -3.304849 -1.463094 0.322559 21 6 0 -2.111291 -1.037152 1.207552 22 1 0 -1.519301 -1.936013 1.521169 23 1 0 -2.581206 -0.708773 2.173684 24 1 0 -2.960484 -2.101555 -0.530899 25 1 0 -4.012068 -2.102298 0.907757 26 8 0 -5.255847 -0.180135 -0.326036 27 1 0 -3.740102 1.511834 -1.277724 28 8 0 -1.524834 2.098181 -0.767442 29 1 0 -1.160311 0.807555 1.501944 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0749728 0.2215575 0.1948418 Standard basis: 6-31G(d) (6D, 7F) There are 305 symmetry adapted cartesian basis functions of A symmetry. There are 305 symmetry adapted basis functions of A symmetry. 305 basis functions, 572 primitive gaussians, 305 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1404.6661928658 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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. NBasis= 305 RedAO= T EigKep= 2.66D-04 NBF= 305 NBsUse= 305 1.00D-06 EigRej= -1.00D+00 NBFU= 305 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) = -911.748232284 A.U. after 16 cycles NFock= 16 Conv=0.38D-08 -V/T= 2.0073 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14014 -19.13956 -19.12768 -19.12478 -14.39498 Alpha occ. eigenvalues -- -14.39238 -10.31750 -10.31359 -10.29797 -10.29019 Alpha occ. eigenvalues -- -10.27928 -10.23312 -10.22210 -10.21760 -10.21547 Alpha occ. eigenvalues -- -10.21469 -10.21419 -10.20582 -10.20279 -1.08869 Alpha occ. eigenvalues -- -1.07716 -1.05672 -1.04602 -0.97239 -0.94478 Alpha occ. eigenvalues -- -0.92320 -0.85383 -0.81076 -0.79747 -0.75768 Alpha occ. eigenvalues -- -0.68729 -0.67179 -0.66601 -0.64788 -0.60841 Alpha occ. eigenvalues -- -0.60110 -0.57928 -0.54028 -0.52864 -0.52267 Alpha occ. eigenvalues -- -0.50037 -0.49311 -0.48591 -0.47106 -0.46639 Alpha occ. eigenvalues -- -0.46546 -0.45732 -0.44438 -0.43514 -0.43194 Alpha occ. eigenvalues -- -0.41022 -0.40676 -0.39824 -0.39071 -0.38778 Alpha occ. eigenvalues -- -0.38370 -0.37549 -0.36799 -0.35807 -0.29849 Alpha occ. eigenvalues -- -0.28994 -0.28799 -0.28336 -0.27575 -0.27336 Alpha occ. eigenvalues -- -0.25914 -0.24932 Alpha virt. eigenvalues -- -0.07661 -0.04818 -0.03335 0.01846 0.04745 Alpha virt. eigenvalues -- 0.06097 0.07521 0.07893 0.09299 0.10711 Alpha virt. eigenvalues -- 0.11552 0.12600 0.13250 0.14933 0.16306 Alpha virt. eigenvalues -- 0.16701 0.17062 0.17886 0.18996 0.19700 Alpha virt. eigenvalues -- 0.21739 0.24150 0.24651 0.27420 0.27524 Alpha virt. eigenvalues -- 0.28527 0.29741 0.31120 0.31285 0.33346 Alpha virt. eigenvalues -- 0.34576 0.37607 0.38793 0.40088 0.41762 Alpha virt. eigenvalues -- 0.45881 0.47160 0.48880 0.51327 0.51607 Alpha virt. eigenvalues -- 0.52728 0.53274 0.53488 0.54210 0.54544 Alpha virt. eigenvalues -- 0.55972 0.56612 0.57440 0.57640 0.58800 Alpha virt. eigenvalues -- 0.59313 0.59373 0.59770 0.60594 0.61799 Alpha virt. eigenvalues -- 0.62202 0.63585 0.65029 0.65637 0.65718 Alpha virt. eigenvalues -- 0.68215 0.69418 0.69923 0.70749 0.71699 Alpha virt. eigenvalues -- 0.72659 0.75305 0.77317 0.77405 0.78183 Alpha virt. eigenvalues -- 0.79098 0.79798 0.79924 0.81604 0.82219 Alpha virt. eigenvalues -- 0.82992 0.83296 0.84406 0.84513 0.85188 Alpha virt. eigenvalues -- 0.87432 0.88686 0.89467 0.89670 0.90735 Alpha virt. eigenvalues -- 0.91324 0.94038 0.94913 0.95358 0.98359 Alpha virt. eigenvalues -- 0.99489 1.00200 1.02256 1.02524 1.04002 Alpha virt. eigenvalues -- 1.05186 1.06787 1.08715 1.10016 1.12485 Alpha virt. eigenvalues -- 1.13121 1.13786 1.15145 1.16755 1.18686 Alpha virt. eigenvalues -- 1.19907 1.21929 1.22694 1.23348 1.25298 Alpha virt. eigenvalues -- 1.28463 1.29305 1.30176 1.34162 1.36329 Alpha virt. eigenvalues -- 1.37215 1.38759 1.42012 1.43214 1.44656 Alpha virt. eigenvalues -- 1.45669 1.46062 1.46931 1.48633 1.49764 Alpha virt. eigenvalues -- 1.51768 1.53243 1.55311 1.57505 1.59039 Alpha virt. eigenvalues -- 1.62205 1.65124 1.68243 1.70375 1.71102 Alpha virt. eigenvalues -- 1.74457 1.77824 1.78039 1.78330 1.79135 Alpha virt. eigenvalues -- 1.80609 1.80960 1.81792 1.82425 1.83570 Alpha virt. eigenvalues -- 1.84217 1.85731 1.86097 1.87117 1.88773 Alpha virt. eigenvalues -- 1.89685 1.90870 1.91492 1.94345 1.95119 Alpha virt. eigenvalues -- 1.95205 1.97425 1.97887 1.99779 2.00621 Alpha virt. eigenvalues -- 2.02085 2.04140 2.05116 2.06133 2.07793 Alpha virt. eigenvalues -- 2.09492 2.11456 2.13559 2.17071 2.18036 Alpha virt. eigenvalues -- 2.20480 2.21095 2.23063 2.24592 2.26045 Alpha virt. eigenvalues -- 2.27643 2.28355 2.29663 2.31401 2.32766 Alpha virt. eigenvalues -- 2.34365 2.34637 2.39955 2.42261 2.45691 Alpha virt. eigenvalues -- 2.47995 2.50376 2.54782 2.57055 2.57169 Alpha virt. eigenvalues -- 2.57750 2.59393 2.61898 2.62521 2.64080 Alpha virt. eigenvalues -- 2.65300 2.66013 2.67394 2.68714 2.73576 Alpha virt. eigenvalues -- 2.74113 2.76003 2.80518 2.82421 2.83548 Alpha virt. eigenvalues -- 2.87141 2.91236 2.95127 2.96261 2.98446 Alpha virt. eigenvalues -- 2.99710 3.02240 3.08051 3.15500 3.16975 Alpha virt. eigenvalues -- 3.17838 3.35123 3.53841 3.59335 3.95232 Alpha virt. eigenvalues -- 3.99631 4.05568 4.07362 4.09134 4.11059 Alpha virt. eigenvalues -- 4.14110 4.16553 4.23056 4.27176 4.35336 Alpha virt. eigenvalues -- 4.36378 4.38329 4.43371 4.58620 4.61205 Alpha virt. eigenvalues -- 4.70943 4.81105 5.05110 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.191864 0.241078 -0.029075 0.005484 0.000006 0.000002 2 N 0.241078 7.487352 0.207857 -0.128804 0.009742 -0.000060 3 C -0.029075 0.207857 4.778023 0.153985 -0.150130 0.015350 4 C 0.005484 -0.128804 0.153985 5.183180 0.463580 0.004306 5 C 0.000006 0.009742 -0.150130 0.463580 5.251920 0.451776 6 C 0.000002 -0.000060 0.015350 0.004306 0.451776 4.904027 7 C 0.000001 -0.000188 -0.001420 -0.048147 -0.013972 0.538268 8 C -0.000082 0.012310 0.028059 -0.083721 -0.081986 -0.021352 9 C 0.006294 -0.091525 0.049828 0.350417 -0.076098 -0.049396 10 C -0.024860 0.160689 -0.168800 0.069784 0.030332 -0.000977 11 O 0.008643 -0.122379 -0.003071 0.008920 -0.000276 0.000009 12 H -0.000005 0.000229 -0.000065 0.004811 0.000199 0.004202 13 H 0.000000 0.000001 0.000037 0.001839 0.003739 -0.037390 14 H 0.000000 0.000001 -0.000296 0.002052 -0.039493 0.359008 15 H -0.000004 0.000142 -0.003099 -0.029325 0.346041 -0.043942 16 O 0.003288 -0.120034 0.615487 -0.111892 0.000677 0.000800 17 C 0.265931 -0.034843 0.000767 -0.000316 -0.000001 0.000000 18 N -0.101704 0.001371 0.000085 0.000000 0.000000 0.000000 19 C -0.004052 0.000095 -0.000009 0.000000 0.000000 0.000000 20 C -0.038565 0.000261 -0.000069 -0.000005 0.000000 0.000000 21 C 0.283555 -0.023762 0.000005 0.000070 -0.000003 0.000000 22 H -0.018001 -0.005630 0.002321 -0.000011 0.000000 0.000000 23 H -0.032398 0.002754 0.000218 0.000016 0.000000 0.000000 24 H -0.000011 0.000005 0.000263 0.000018 0.000000 0.000000 25 H 0.003548 -0.000043 -0.000002 0.000000 0.000000 0.000000 26 O -0.000011 -0.000001 0.000000 0.000000 0.000000 0.000000 27 H 0.006469 -0.000114 -0.000001 0.000000 0.000000 0.000000 28 O -0.085380 0.000559 0.000550 -0.000041 0.000000 0.000000 29 H 0.374581 -0.059719 0.002992 -0.000056 0.000014 0.000000 7 8 9 10 11 12 1 C 0.000001 -0.000082 0.006294 -0.024860 0.008643 -0.000005 2 N -0.000188 0.012310 -0.091525 0.160689 -0.122379 0.000229 3 C -0.001420 0.028059 0.049828 -0.168800 -0.003071 -0.000065 4 C -0.048147 -0.083721 0.350417 0.069784 0.008920 0.004811 5 C -0.013972 -0.081986 -0.076098 0.030332 -0.000276 0.000199 6 C 0.538268 -0.021352 -0.049396 -0.000977 0.000009 0.004202 7 C 4.913608 0.436385 0.010802 0.015410 0.001096 -0.043735 8 C 0.436385 5.240070 0.458431 -0.136703 0.004352 0.350869 9 C 0.010802 0.458431 5.146337 0.185850 -0.114129 -0.029963 10 C 0.015410 -0.136703 0.185850 4.764088 0.590070 -0.004199 11 O 0.001096 0.004352 -0.114129 0.590070 8.102912 0.008244 12 H -0.043735 0.350869 -0.029963 -0.004199 0.008244 0.536691 13 H 0.356223 -0.037911 0.001208 -0.000367 0.000001 -0.004580 14 H -0.039571 0.004365 0.001655 0.000025 0.000000 -0.000150 15 H 0.004042 0.000393 0.006030 -0.000235 0.000001 0.000021 16 O -0.000004 -0.000224 0.008733 -0.001318 -0.000065 0.000001 17 C 0.000000 0.000009 -0.000299 -0.001103 -0.002618 0.000000 18 N 0.000000 0.000000 0.000004 0.000074 -0.000015 0.000000 19 C 0.000000 0.000000 0.000000 0.000001 0.000000 0.000000 20 C 0.000000 0.000000 0.000003 -0.000081 -0.000001 0.000000 21 C 0.000000 0.000001 -0.000069 0.002967 0.000171 0.000000 22 H 0.000000 0.000000 -0.000023 0.000116 0.000001 0.000000 23 H 0.000000 0.000000 -0.000004 -0.000043 0.000007 0.000000 24 H 0.000000 0.000000 -0.000001 0.000003 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000001 0.000000 0.000000 26 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 -0.000003 0.000002 0.000000 28 O 0.000000 0.000006 -0.000028 0.009306 -0.003346 0.000000 29 H 0.000000 -0.000045 0.001083 0.001459 0.015351 -0.000005 13 14 15 16 17 18 1 C 0.000000 0.000000 -0.000004 0.003288 0.265931 -0.101704 2 N 0.000001 0.000001 0.000142 -0.120034 -0.034843 0.001371 3 C 0.000037 -0.000296 -0.003099 0.615487 0.000767 0.000085 4 C 0.001839 0.002052 -0.029325 -0.111892 -0.000316 0.000000 5 C 0.003739 -0.039493 0.346041 0.000677 -0.000001 0.000000 6 C -0.037390 0.359008 -0.043942 0.000800 0.000000 0.000000 7 C 0.356223 -0.039571 0.004042 -0.000004 0.000000 0.000000 8 C -0.037911 0.004365 0.000393 -0.000224 0.000009 0.000000 9 C 0.001208 0.001655 0.006030 0.008733 -0.000299 0.000004 10 C -0.000367 0.000025 -0.000235 -0.001318 -0.001103 0.000074 11 O 0.000001 0.000000 0.000001 -0.000065 -0.002618 -0.000015 12 H -0.004580 -0.000150 0.000021 0.000001 0.000000 0.000000 13 H 0.578100 -0.006595 -0.000138 0.000000 0.000000 0.000000 14 H -0.006595 0.580041 -0.004852 0.000002 0.000000 0.000000 15 H -0.000138 -0.004852 0.548845 0.006368 0.000000 0.000000 16 O 0.000000 0.000002 0.006368 8.103264 -0.000191 -0.000004 17 C 0.000000 0.000000 0.000000 -0.000191 4.393459 0.248689 18 N 0.000000 0.000000 0.000000 -0.000004 0.248689 7.299778 19 C 0.000000 0.000000 0.000000 -0.000006 -0.004299 0.206112 20 C 0.000000 0.000000 0.000000 -0.000782 -0.001571 -0.120311 21 C 0.000000 0.000000 0.000000 0.002063 -0.023586 0.008311 22 H 0.000000 0.000000 -0.000001 0.004367 0.001220 -0.000201 23 H 0.000000 0.000000 0.000000 0.000121 0.000872 0.000097 24 H 0.000000 0.000000 0.000000 0.001303 -0.000044 0.000917 25 H 0.000000 0.000000 0.000000 0.000004 0.000095 0.004054 26 O 0.000000 0.000000 0.000000 0.000000 0.001748 -0.099022 27 H 0.000000 0.000000 0.000000 0.000000 -0.012605 0.266115 28 O 0.000000 0.000000 0.000000 0.000000 0.610749 -0.102180 29 H 0.000000 0.000000 0.000000 -0.000066 -0.043793 0.001899 19 20 21 22 23 24 1 C -0.004052 -0.038565 0.283555 -0.018001 -0.032398 -0.000011 2 N 0.000095 0.000261 -0.023762 -0.005630 0.002754 0.000005 3 C -0.000009 -0.000069 0.000005 0.002321 0.000218 0.000263 4 C 0.000000 -0.000005 0.000070 -0.000011 0.000016 0.000018 5 C 0.000000 0.000000 -0.000003 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 9 C 0.000000 0.000003 -0.000069 -0.000023 -0.000004 -0.000001 10 C 0.000001 -0.000081 0.002967 0.000116 -0.000043 0.000003 11 O 0.000000 -0.000001 0.000171 0.000001 0.000007 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 -0.000001 0.000000 0.000000 16 O -0.000006 -0.000782 0.002063 0.004367 0.000121 0.001303 17 C -0.004299 -0.001571 -0.023586 0.001220 0.000872 -0.000044 18 N 0.206112 -0.120311 0.008311 -0.000201 0.000097 0.000917 19 C 4.352432 0.334111 -0.026828 0.002584 -0.002658 -0.025832 20 C 0.334111 5.305842 0.310391 -0.020859 -0.049226 0.351848 21 C -0.026828 0.310391 5.137201 0.359174 0.372098 -0.032232 22 H 0.002584 -0.020859 0.359174 0.522131 -0.034121 -0.005816 23 H -0.002658 -0.049226 0.372098 -0.034121 0.585607 0.005428 24 H -0.025832 0.351848 -0.032232 -0.005816 0.005428 0.534693 25 H -0.025013 0.357797 -0.027425 -0.000838 -0.004972 -0.024783 26 O 0.622023 -0.074891 0.001572 -0.000054 0.000222 0.000503 27 H -0.007664 0.006332 -0.000735 0.000016 -0.000005 -0.000189 28 O 0.001830 -0.000139 0.003034 -0.000033 -0.000045 -0.000009 29 H 0.000671 0.003268 -0.039127 0.001585 -0.009419 -0.000060 25 26 27 28 29 1 C 0.003548 -0.000011 0.006469 -0.085380 0.374581 2 N -0.000043 -0.000001 -0.000114 0.000559 -0.059719 3 C -0.000002 0.000000 -0.000001 0.000550 0.002992 4 C 0.000000 0.000000 0.000000 -0.000041 -0.000056 5 C 0.000000 0.000000 0.000000 0.000000 0.000014 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000006 -0.000045 9 C 0.000000 0.000000 0.000000 -0.000028 0.001083 10 C 0.000001 0.000000 -0.000003 0.009306 0.001459 11 O 0.000000 0.000000 0.000002 -0.003346 0.015351 12 H 0.000000 0.000000 0.000000 0.000000 -0.000005 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000004 0.000000 0.000000 0.000000 -0.000066 17 C 0.000095 0.001748 -0.012605 0.610749 -0.043793 18 N 0.004054 -0.099022 0.266115 -0.102180 0.001899 19 C -0.025013 0.622023 -0.007664 0.001830 0.000671 20 C 0.357797 -0.074891 0.006332 -0.000139 0.003268 21 C -0.027425 0.001572 -0.000735 0.003034 -0.039127 22 H -0.000838 -0.000054 0.000016 -0.000033 0.001585 23 H -0.004972 0.000222 -0.000005 -0.000045 -0.009419 24 H -0.024783 0.000503 -0.000189 -0.000009 -0.000060 25 H 0.532808 0.002514 -0.000097 0.000002 -0.000145 26 O 0.002514 8.000671 0.005250 -0.000036 0.000014 27 H -0.000097 0.005250 0.372385 0.008199 -0.000238 28 O 0.000002 -0.000036 0.008199 8.009886 -0.003163 29 H -0.000145 0.000014 -0.000238 -0.003163 0.539355 Mulliken charges: 1 1 C -0.056595 2 N -0.537345 3 C 0.500210 4 C 0.153855 5 C -0.196067 6 C -0.124630 7 C -0.128798 8 C -0.173226 9 C 0.134859 10 C 0.508518 11 O -0.493880 12 H 0.177434 13 H 0.145832 14 H 0.143808 15 H 0.169713 16 O -0.511891 17 C 0.601728 18 N -0.614067 19 C 0.576503 20 C -0.363351 21 C -0.306846 22 H 0.192071 23 H 0.165451 24 H 0.193997 25 H 0.182496 26 O -0.460502 27 H 0.356884 28 O -0.449722 29 H 0.213562 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.156967 2 N -0.537345 3 C 0.500210 4 C 0.153855 5 C -0.026354 6 C 0.019178 7 C 0.017034 8 C 0.004208 9 C 0.134859 10 C 0.508518 11 O -0.493880 16 O -0.511891 17 C 0.601728 18 N -0.257182 19 C 0.576503 20 C 0.013141 21 C 0.050676 26 O -0.460502 28 O -0.449722 Electronic spatial extent (au): = 5327.2013 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.8491 Y= -2.0560 Z= 1.1880 Tot= 4.5227 Quadrupole moment (field-independent basis, Debye-Ang): XX= -99.5110 YY= -114.9006 ZZ= -103.0886 XY= 0.0440 XZ= -3.6946 YZ= -2.8643 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.3224 YY= -9.0672 ZZ= 2.7448 XY= 0.0440 XZ= -3.6946 YZ= -2.8643 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 204.2485 YYY= -7.9561 ZZZ= -0.5498 XYY= -7.6905 XXY= 10.1903 XXZ= -1.4233 XZZ= -26.3718 YZZ= -0.0503 YYZ= -0.1038 XYZ= 8.3043 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5963.7832 YYYY= -1086.6977 ZZZZ= -294.8143 XXXY= -71.0029 XXXZ= -38.1073 YYYX= 2.7747 YYYZ= -9.6919 ZZZX= 21.1623 ZZZY= -5.0056 XXYY= -969.0086 XXZZ= -968.9784 YYZZ= -222.2942 XXYZ= -10.5642 YYXZ= -3.6177 ZZXY= -9.6482 N-N= 1.404666192866D+03 E-N=-4.936024540020D+03 KE= 9.051079652876D+02 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 -0.027531368 -0.029647239 -0.012282050 2 7 0.007228182 0.001086753 0.079061674 3 6 0.136834685 0.024238971 -0.103074122 4 6 -0.038775823 -0.007869040 0.035154900 5 6 0.064531638 0.000938311 0.011993028 6 6 0.032459882 -0.008204065 0.060763623 7 6 -0.042641140 -0.010351880 0.052907051 8 6 -0.064265413 -0.003729302 0.004017492 9 6 0.027147798 0.007429289 0.030373840 10 6 -0.122252194 -0.006006333 -0.121137129 11 8 -0.035750511 -0.006200058 -0.020680493 12 1 0.019176590 0.000566598 -0.002280890 13 1 0.011673218 0.002531450 -0.006859220 14 1 -0.005655347 0.002480748 -0.007669817 15 1 -0.014621068 0.000385767 -0.002634226 16 8 0.041286786 0.004594801 -0.012242653 17 6 -0.004249445 0.012883910 0.004392268 18 7 0.006282229 -0.006300618 0.006508427 19 6 0.010238426 -0.007504716 -0.009119460 20 6 0.014766481 0.003243479 0.007627660 21 6 0.017305945 -0.016310445 -0.006139806 22 1 -0.012378796 0.015803163 -0.001244321 23 1 -0.002551253 0.011707809 0.013387285 24 1 -0.010385217 -0.005631303 -0.004626458 25 1 -0.012596890 0.008999765 0.007910540 26 8 0.009143749 0.005194585 -0.015376303 27 1 0.002699121 -0.004349148 -0.002620604 28 8 -0.008086158 0.000036025 0.015332994 29 1 0.000965894 0.009982721 -0.001443229 ------------------------------------------------------------------- Cartesian Forces: Max 0.136834685 RMS 0.033586389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.108515686 RMS 0.022565272 Search for a local minimum. Step number 1 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00303 0.00598 0.00830 0.01033 0.01153 Eigenvalues --- 0.01558 0.01584 0.02079 0.02117 0.02246 Eigenvalues --- 0.02293 0.02441 0.02660 0.02690 0.02714 Eigenvalues --- 0.02722 0.02743 0.02786 0.02798 0.02817 Eigenvalues --- 0.02844 0.02866 0.03726 0.04941 0.05047 Eigenvalues --- 0.05633 0.07234 0.08462 0.09253 0.09392 Eigenvalues --- 0.11938 0.15562 0.15990 0.15992 0.15996 Eigenvalues --- 0.16000 0.18628 0.20510 0.21063 0.21993 Eigenvalues --- 0.22608 0.23283 0.24507 0.24551 0.24922 Eigenvalues --- 0.24945 0.24953 0.24981 0.24999 0.24999 Eigenvalues --- 0.26683 0.27440 0.28150 0.29185 0.31220 Eigenvalues --- 0.31457 0.31554 0.31709 0.32096 0.32201 Eigenvalues --- 0.32751 0.32791 0.33287 0.39487 0.43002 Eigenvalues --- 0.43263 0.44373 0.47168 0.48015 0.49289 Eigenvalues --- 0.50088 0.50684 0.52979 0.53783 0.54454 Eigenvalues --- 0.56567 0.57470 0.98009 0.99482 1.00578 Eigenvalues --- 1.00892 RFO step: Lambda=-1.59151103D-01 EMin= 3.02688005D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.542 Iteration 1 RMS(Cart)= 0.05873202 RMS(Int)= 0.00099074 Iteration 2 RMS(Cart)= 0.00243324 RMS(Int)= 0.00023494 Iteration 3 RMS(Cart)= 0.00000152 RMS(Int)= 0.00023494 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023494 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72257 -0.00231 0.00000 -0.00226 -0.00226 2.72031 R2 2.90965 0.00172 0.00000 0.00278 0.00279 2.91245 R3 2.94131 -0.00847 0.00000 -0.01132 -0.01128 2.93003 R4 2.10669 -0.00710 0.00000 -0.00802 -0.00802 2.09868 R5 2.61577 0.03625 0.00000 0.02819 0.02878 2.64455 R6 2.62109 0.03879 0.00000 0.03116 0.03185 2.65294 R7 2.56847 0.10105 0.00000 0.07966 0.07936 2.64783 R8 2.29447 0.04314 0.00000 0.02054 0.02054 2.31500 R9 2.52983 0.06074 0.00000 0.04537 0.04532 2.57515 R10 2.55552 0.07246 0.00000 0.05966 0.05877 2.61429 R11 2.55760 0.04972 0.00000 0.03761 0.03762 2.59522 R12 2.09491 -0.01480 0.00000 -0.01650 -0.01650 2.07841 R13 2.56157 0.05017 0.00000 0.03777 0.03781 2.59938 R14 2.08550 -0.00960 0.00000 -0.01058 -0.01058 2.07492 R15 2.55079 0.05724 0.00000 0.04323 0.04328 2.59406 R16 2.09419 -0.01263 0.00000 -0.01407 -0.01407 2.08013 R17 2.52297 0.06093 0.00000 0.04529 0.04529 2.56825 R18 2.10478 -0.01891 0.00000 -0.02132 -0.02132 2.08346 R19 2.55977 0.10852 0.00000 0.08513 0.08497 2.64474 R20 2.28847 0.04102 0.00000 0.01928 0.01928 2.30775 R21 2.59574 0.01826 0.00000 0.01567 0.01565 2.61139 R22 2.28408 0.01260 0.00000 0.00586 0.00586 2.28995 R23 2.60410 0.01720 0.00000 0.01469 0.01465 2.61875 R24 1.92711 -0.00373 0.00000 -0.00336 -0.00336 1.92375 R25 2.88655 -0.00750 0.00000 -0.01012 -0.01009 2.87646 R26 2.28284 0.01685 0.00000 0.00782 0.00782 2.29066 R27 2.92097 -0.00469 0.00000 -0.00615 -0.00617 2.91480 R28 2.11667 -0.01222 0.00000 -0.01397 -0.01397 2.10270 R29 2.11379 -0.01667 0.00000 -0.01898 -0.01898 2.09481 R30 2.11848 -0.01738 0.00000 -0.01989 -0.01989 2.09859 R31 2.12295 -0.01552 0.00000 -0.01786 -0.01786 2.10509 A1 1.93866 0.01008 0.00000 0.01308 0.01260 1.95126 A2 2.14579 -0.02380 0.00000 -0.03819 -0.03807 2.10772 A3 1.72646 0.00794 0.00000 0.01747 0.01765 1.74411 A4 2.02384 0.00658 0.00000 0.00617 0.00602 2.02986 A5 1.75844 -0.00139 0.00000 0.00137 0.00120 1.75964 A6 1.78231 0.00532 0.00000 0.01237 0.01252 1.79482 A7 2.40338 -0.05628 0.00000 -0.07165 -0.07231 2.33108 A8 2.25634 -0.03976 0.00000 -0.04919 -0.04980 2.20654 A9 1.61717 0.09569 0.00000 0.12033 0.12159 1.73876 A10 2.09072 -0.06638 0.00000 -0.09015 -0.08993 2.00079 A11 2.10274 0.02901 0.00000 0.03954 0.03943 2.14216 A12 2.08970 0.03738 0.00000 0.05065 0.05053 2.14023 A13 2.35826 -0.01834 0.00000 -0.02907 -0.02836 2.32990 A14 1.81012 0.02095 0.00000 0.03189 0.03087 1.84099 A15 2.11406 -0.00261 0.00000 -0.00279 -0.00248 2.11158 A16 2.00221 0.01147 0.00000 0.01674 0.01650 2.01871 A17 2.14841 -0.00697 0.00000 -0.01045 -0.01033 2.13808 A18 2.13208 -0.00444 0.00000 -0.00616 -0.00605 2.12603 A19 2.15176 -0.00477 0.00000 -0.00942 -0.00955 2.14220 A20 2.05567 0.00427 0.00000 0.00791 0.00798 2.06365 A21 2.07574 0.00050 0.00000 0.00151 0.00158 2.07732 A22 2.12889 -0.00021 0.00000 -0.00242 -0.00251 2.12638 A23 2.10882 -0.00557 0.00000 -0.00843 -0.00838 2.10043 A24 2.04509 0.00580 0.00000 0.01089 0.01094 2.05603 A25 1.98391 0.01352 0.00000 0.02075 0.02061 2.00453 A26 2.13143 -0.00266 0.00000 -0.00338 -0.00331 2.12811 A27 2.16759 -0.01085 0.00000 -0.01732 -0.01726 2.15033 A28 2.18359 -0.01733 0.00000 -0.02259 -0.02231 2.16128 A29 1.81642 0.02102 0.00000 0.03290 0.03198 1.84840 A30 2.28306 -0.00371 0.00000 -0.01036 -0.00972 2.27334 A31 2.08930 -0.07119 0.00000 -0.09476 -0.09433 1.99497 A32 2.11822 0.02712 0.00000 0.03607 0.03585 2.15407 A33 2.07409 0.04392 0.00000 0.05843 0.05822 2.13231 A34 2.08841 -0.01607 0.00000 -0.01960 -0.01956 2.06885 A35 2.14660 -0.00447 0.00000 -0.00663 -0.00666 2.13994 A36 2.04575 0.02070 0.00000 0.02665 0.02664 2.07238 A37 2.19282 0.01119 0.00000 0.01757 0.01757 2.21039 A38 1.98981 -0.00231 0.00000 -0.00277 -0.00278 1.98703 A39 2.07261 -0.00809 0.00000 -0.01287 -0.01288 2.05973 A40 2.03774 -0.01186 0.00000 -0.01735 -0.01737 2.02037 A41 2.07571 0.01298 0.00000 0.01799 0.01798 2.09369 A42 2.16971 -0.00114 0.00000 -0.00071 -0.00071 2.16899 A43 1.96207 0.00445 0.00000 0.00542 0.00531 1.96737 A44 1.88103 0.00059 0.00000 -0.00012 -0.00003 1.88099 A45 1.91613 -0.00635 0.00000 -0.00995 -0.00996 1.90617 A46 1.93470 -0.00305 0.00000 -0.00373 -0.00368 1.93102 A47 1.92425 0.00161 0.00000 0.00294 0.00296 1.92721 A48 1.84137 0.00250 0.00000 0.00521 0.00519 1.84656 A49 1.99293 0.00468 0.00000 0.00454 0.00467 1.99760 A50 2.00630 -0.00753 0.00000 -0.01368 -0.01379 1.99251 A51 1.90797 -0.00449 0.00000 -0.00970 -0.00973 1.89824 A52 1.92515 0.00017 0.00000 -0.00079 -0.00077 1.92438 A53 1.82342 0.00346 0.00000 0.01243 0.01231 1.83573 A54 1.78715 0.00457 0.00000 0.01007 0.01001 1.79716 D1 -2.03951 0.01003 0.00000 0.02808 0.02825 -2.01126 D2 1.25753 0.00666 0.00000 0.02475 0.02459 1.28212 D3 0.47327 0.00252 0.00000 0.00241 0.00274 0.47601 D4 -2.51286 -0.00085 0.00000 -0.00092 -0.00093 -2.51379 D5 2.40690 0.00536 0.00000 0.01535 0.01534 2.42225 D6 -0.57924 0.00198 0.00000 0.01202 0.01168 -0.56756 D7 2.47277 -0.01337 0.00000 -0.02858 -0.02889 2.44388 D8 -0.74574 -0.01002 0.00000 -0.02081 -0.02107 -0.76681 D9 -0.08768 0.00565 0.00000 0.01283 0.01285 -0.07483 D10 2.97699 0.00899 0.00000 0.02060 0.02067 2.99766 D11 -1.99488 -0.00222 0.00000 -0.00475 -0.00487 -1.99975 D12 1.06979 0.00112 0.00000 0.00301 0.00295 1.07274 D13 -2.05746 0.00516 0.00000 0.02123 0.02094 -2.03653 D14 0.19297 0.00272 0.00000 0.01140 0.01122 0.20419 D15 2.19063 0.00095 0.00000 0.00936 0.00920 2.19983 D16 0.42755 -0.00227 0.00000 -0.00441 -0.00451 0.42305 D17 2.67799 -0.00471 0.00000 -0.01423 -0.01422 2.66377 D18 -1.60754 -0.00648 0.00000 -0.01628 -0.01625 -1.62379 D19 2.32063 0.00176 0.00000 0.00683 0.00676 2.32739 D20 -1.71212 -0.00068 0.00000 -0.00299 -0.00296 -1.71508 D21 0.28554 -0.00245 0.00000 -0.00503 -0.00498 0.28056 D22 -2.98906 -0.00181 0.00000 -0.00519 -0.00484 -2.99390 D23 0.14470 0.00094 0.00000 0.00056 0.00075 0.14545 D24 0.03226 -0.00368 0.00000 -0.00816 -0.00829 0.02397 D25 -3.11715 -0.00093 0.00000 -0.00240 -0.00270 -3.11985 D26 3.03206 -0.00259 0.00000 -0.00089 -0.00081 3.03125 D27 -0.04839 -0.00114 0.00000 0.00211 0.00201 -0.04638 D28 -0.00504 0.00211 0.00000 0.00573 0.00606 0.00102 D29 -3.08549 0.00355 0.00000 0.00873 0.00888 -3.07661 D30 3.05100 0.00403 0.00000 0.00884 0.00864 3.05964 D31 -0.04733 0.00370 0.00000 0.00759 0.00742 -0.03992 D32 -0.08282 0.00134 0.00000 0.00317 0.00310 -0.07972 D33 3.10203 0.00101 0.00000 0.00192 0.00188 3.10391 D34 -3.09774 -0.00187 0.00000 -0.00399 -0.00387 -3.10161 D35 0.01084 -0.00005 0.00000 0.00042 0.00047 0.01131 D36 -0.00525 -0.00116 0.00000 -0.00211 -0.00203 -0.00728 D37 3.10334 0.00066 0.00000 0.00230 0.00231 3.10565 D38 -3.12026 -0.00117 0.00000 -0.00294 -0.00295 -3.12321 D39 0.03607 0.00058 0.00000 0.00053 0.00045 0.03652 D40 0.05699 -0.00085 0.00000 -0.00299 -0.00304 0.05395 D41 -3.06987 0.00091 0.00000 0.00049 0.00036 -3.06951 D42 -0.03867 0.00140 0.00000 0.00400 0.00400 -0.03467 D43 3.09559 0.00159 0.00000 0.00417 0.00414 3.09972 D44 3.13558 -0.00034 0.00000 -0.00027 -0.00022 3.13537 D45 -0.01334 -0.00015 0.00000 -0.00010 -0.00008 -0.01342 D46 0.03626 -0.00052 0.00000 -0.00208 -0.00212 0.03414 D47 -3.13599 0.00009 0.00000 -0.00009 -0.00012 -3.13611 D48 -3.09792 -0.00072 0.00000 -0.00227 -0.00228 -3.10020 D49 0.01301 -0.00011 0.00000 -0.00028 -0.00028 0.01273 D50 0.01219 -0.00062 0.00000 -0.00188 -0.00189 0.01030 D51 3.13021 -0.00023 0.00000 0.00004 0.00010 3.13031 D52 -3.09981 -0.00102 0.00000 -0.00348 -0.00352 -3.10333 D53 0.01821 -0.00063 0.00000 -0.00156 -0.00154 0.01667 D54 -0.05804 0.00153 0.00000 0.00461 0.00462 -0.05342 D55 3.06467 -0.00055 0.00000 0.00048 0.00065 3.06532 D56 3.10769 0.00100 0.00000 0.00241 0.00238 3.11007 D57 -0.05279 -0.00109 0.00000 -0.00171 -0.00159 -0.05438 D58 -0.02089 -0.00157 0.00000 -0.00372 -0.00372 -0.02461 D59 3.06110 -0.00343 0.00000 -0.00725 -0.00719 3.05391 D60 3.13663 0.00047 0.00000 0.00014 0.00010 3.13672 D61 -0.06456 -0.00139 0.00000 -0.00339 -0.00338 -0.06794 D62 0.08589 -0.00357 0.00000 -0.01021 -0.01025 0.07564 D63 2.97088 -0.00145 0.00000 -0.00377 -0.00370 2.96719 D64 -2.98316 -0.00574 0.00000 -0.01622 -0.01641 -2.99957 D65 -0.09817 -0.00362 0.00000 -0.00979 -0.00986 -0.10803 D66 -0.43025 0.00146 0.00000 0.00325 0.00327 -0.42698 D67 2.71962 0.00359 0.00000 0.01162 0.01170 2.73133 D68 2.97897 -0.00170 0.00000 -0.00508 -0.00511 2.97386 D69 -0.15434 0.00044 0.00000 0.00330 0.00333 -0.15102 D70 0.74725 -0.00007 0.00000 0.00291 0.00295 0.75020 D71 -1.38992 0.00050 0.00000 0.00420 0.00418 -1.38574 D72 2.89604 0.00050 0.00000 0.00324 0.00319 2.89924 D73 -2.40312 -0.00227 0.00000 -0.00588 -0.00580 -2.40892 D74 1.74289 -0.00169 0.00000 -0.00459 -0.00456 1.73833 D75 -0.25433 -0.00170 0.00000 -0.00555 -0.00555 -0.25988 D76 -0.73771 -0.00519 0.00000 -0.00964 -0.00972 -0.74744 D77 -3.02835 0.00113 0.00000 0.00635 0.00626 -3.02208 D78 1.34573 -0.00583 0.00000 -0.01082 -0.01088 1.33484 D79 1.36885 -0.00353 0.00000 -0.00869 -0.00872 1.36013 D80 -0.92179 0.00279 0.00000 0.00730 0.00727 -0.91452 D81 -2.83090 -0.00417 0.00000 -0.00987 -0.00988 -2.84078 D82 -2.88195 -0.00131 0.00000 -0.00275 -0.00276 -2.88471 D83 1.11060 0.00501 0.00000 0.01324 0.01323 1.12383 D84 -0.79850 -0.00195 0.00000 -0.00393 -0.00392 -0.80243 Item Value Threshold Converged? Maximum Force 0.108516 0.000450 NO RMS Force 0.022565 0.000300 NO Maximum Displacement 0.221731 0.001800 NO RMS Displacement 0.059018 0.001200 NO Predicted change in Energy=-7.062296D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.056707 0.008382 -0.009519 2 7 0 -0.052999 0.008125 1.430000 3 6 0 0.963506 0.019502 2.391774 4 6 0 0.524192 -0.173203 3.708264 5 6 0 1.168231 -0.311186 4.901226 6 6 0 0.361894 -0.536077 5.989930 7 6 0 -1.010212 -0.579434 5.903128 8 6 0 -1.664701 -0.438139 4.704781 9 6 0 -0.853668 -0.267372 3.627697 10 6 0 -1.165444 -0.175530 2.266424 11 8 0 -2.304750 -0.314959 1.849425 12 1 0 -2.763888 -0.483064 4.631827 13 1 0 -1.619007 -0.757519 6.802749 14 1 0 0.839123 -0.693596 6.966170 15 1 0 2.263928 -0.273897 4.989096 16 8 0 2.143682 0.182370 2.106465 17 6 0 -0.682994 1.295861 -0.580011 18 7 0 -0.100952 1.877241 -1.690345 19 6 0 0.964890 1.378489 -2.422205 20 6 0 1.894413 0.431888 -1.675956 21 6 0 1.132336 -0.588473 -0.805763 22 1 0 1.844754 -1.174688 -0.187636 23 1 0 0.739771 -1.346537 -1.521411 24 1 0 2.576620 1.049073 -1.050029 25 1 0 2.544750 -0.091283 -2.405462 26 8 0 1.118043 1.716949 -3.576039 27 1 0 -0.656557 2.623844 -2.102929 28 8 0 -1.702969 1.777609 -0.137293 29 1 0 -0.871833 -0.721692 -0.199070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.439524 0.000000 3 C 2.609054 1.399436 0.000000 4 C 3.767270 2.357226 1.401170 0.000000 5 C 5.071293 3.693613 2.539413 1.362712 0.000000 6 C 6.038630 4.610993 3.690168 2.316035 1.373329 7 C 6.017815 4.611980 4.072334 2.708662 2.412754 8 C 5.000965 3.677080 3.530851 2.419606 2.842572 9 C 3.733701 2.355173 2.216286 1.383422 2.389952 10 C 2.538314 1.403876 2.141537 2.221211 3.522304 11 O 2.934948 2.313154 3.329791 3.387963 4.623322 12 H 5.395594 4.223965 4.377657 3.429352 3.945083 13 H 7.030959 5.648453 5.170091 3.809274 3.403483 14 H 7.067921 5.651324 4.631315 3.314203 2.125686 15 H 5.518259 4.256155 2.919463 2.162718 1.099847 16 O 3.057674 2.305076 1.225047 2.305415 3.000966 17 C 1.541201 2.468867 3.629264 4.690922 6.004465 18 N 2.513915 3.637643 4.609550 5.808623 7.060372 19 C 2.956672 4.213488 5.002123 6.339133 7.518577 20 C 2.600623 3.690387 4.193217 5.588690 6.658740 21 C 1.550504 2.599921 3.259199 4.573700 5.713835 22 H 2.246538 2.759938 2.975910 4.233779 5.205750 23 H 2.180826 3.342817 4.150799 5.364018 6.519647 24 H 3.016639 3.761518 3.938040 5.324262 6.265086 25 H 3.538086 4.633460 5.052333 6.439488 7.438471 26 O 4.125446 5.417734 6.206448 7.548933 8.716644 27 H 3.403356 4.437100 5.441466 6.556493 7.810406 28 O 2.420056 2.882686 4.073967 4.853269 6.163889 29 H 1.110571 1.963922 3.260416 4.185330 5.508484 6 7 8 9 10 6 C 0.000000 7 C 1.375532 0.000000 8 C 2.401726 1.372719 0.000000 9 C 2.670194 2.302059 1.359061 0.000000 10 C 4.040699 3.662356 2.502759 1.399537 0.000000 11 O 4.929875 4.263600 2.928804 2.295683 1.221208 12 H 3.408484 2.168149 1.102521 2.168811 2.871364 13 H 2.152598 1.100756 2.122631 3.302566 4.595941 14 H 1.098000 2.136149 3.383530 3.767308 5.135590 15 H 2.165212 3.413034 3.942326 3.401890 4.379864 16 O 4.332694 4.994201 4.651888 3.391242 3.332265 17 C 6.900139 6.756841 5.647967 4.491952 3.240362 18 N 8.063805 8.032611 6.978820 5.783383 4.582907 19 C 8.648305 8.777566 7.810814 6.528194 5.379269 20 C 7.877270 8.179372 7.357856 6.014120 5.027329 21 C 6.839428 7.042714 6.181594 4.868561 3.858581 22 H 6.385062 6.752967 6.065848 4.760406 4.010239 23 H 7.564383 7.666464 6.735884 5.496995 4.398727 24 H 7.548426 7.991483 7.301948 5.948195 5.147966 25 H 8.685926 9.050343 8.270147 6.926706 5.966503 26 O 9.856757 9.982858 8.997780 7.727806 6.552111 27 H 8.747383 8.630354 7.532397 6.421686 5.214088 28 O 6.867289 6.520909 5.325099 4.367884 3.143492 29 H 6.313498 6.105425 4.975620 3.853684 2.542275 11 12 13 14 15 11 O 0.000000 12 H 2.825036 0.000000 13 H 5.020112 2.469611 0.000000 14 H 6.017340 4.298275 2.464385 0.000000 15 H 5.543649 5.044831 4.312819 2.472860 0.000000 16 O 4.483520 5.559181 6.090674 5.107438 2.920994 17 C 3.335715 5.887101 7.719951 7.951077 6.493339 18 N 4.710885 7.254800 9.021036 9.078997 7.405065 19 C 5.639604 8.193200 9.815234 9.615140 7.703588 20 C 5.533449 7.894620 9.254579 8.778763 6.712495 21 C 4.351826 6.690221 8.092461 7.778172 5.912686 22 H 4.701823 6.704114 7.812627 7.240143 5.271213 23 H 4.657875 7.133271 8.671933 8.513238 6.772024 24 H 5.839109 7.946820 9.084777 8.385417 6.190239 25 H 6.455365 8.823750 10.127778 9.544601 7.402141 26 O 6.729028 9.342296 11.015156 10.817887 8.867810 27 H 5.193670 7.710425 9.574499 9.771950 8.198960 28 O 2.947546 5.383372 7.389053 7.939034 6.798883 29 H 2.532788 5.193687 7.041663 7.366737 6.078699 16 17 18 19 20 16 O 0.000000 17 C 4.055504 0.000000 18 N 4.725117 1.381889 0.000000 19 C 4.830021 2.473060 1.385782 0.000000 20 C 3.798829 2.930967 2.463886 1.522155 0.000000 21 C 3.177749 2.626233 2.895381 2.551443 1.542444 22 H 2.682137 3.556273 3.918951 3.505164 2.190582 23 H 4.179713 3.145276 3.335881 2.878867 2.126000 24 H 3.301827 3.302560 2.874936 2.142209 1.112703 25 H 4.537975 3.959137 3.374347 2.157885 1.108524 26 O 5.974756 3.520970 2.251107 1.212165 2.421662 27 H 5.614368 2.020771 1.018007 2.069284 3.390343 28 O 4.730323 1.211788 2.233462 3.535192 4.137584 29 H 3.902070 2.061867 3.093964 3.567441 3.341265 21 22 23 24 25 21 C 0.000000 22 H 1.110527 0.000000 23 H 1.113966 1.740539 0.000000 24 H 2.197085 2.494887 3.055350 0.000000 25 H 2.191152 2.565641 2.369632 1.771617 0.000000 26 O 3.604109 4.513419 3.708036 2.992362 2.583689 27 H 3.898943 4.934952 4.248744 3.747257 4.208540 28 O 3.752885 4.615726 4.200363 4.436072 5.165313 29 H 2.098217 2.754121 2.176301 3.968825 4.115655 26 27 28 29 26 O 0.000000 27 H 2.478249 0.000000 28 O 4.448231 2.382187 0.000000 29 H 4.616329 3.855339 2.634598 0.000000 Stoichiometry C13H10N2O4 Framework group C1[X(C13H10N2O4)] Deg. of freedom 81 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 -1.255467 0.205277 0.620373 2 7 0 0.132386 0.052591 0.269971 3 6 0 0.914912 -1.041622 -0.115739 4 6 0 2.289342 -0.779522 -0.190074 5 6 0 3.380518 -1.557558 -0.437016 6 6 0 4.593924 -0.917455 -0.374189 7 6 0 4.712257 0.429447 -0.121324 8 6 0 3.616611 1.218841 0.125196 9 6 0 2.425883 0.563853 0.110853 10 6 0 1.136151 1.025827 0.396988 11 8 0 0.924932 2.162562 0.790140 12 1 0 3.710395 2.296481 0.338381 13 1 0 5.705126 0.903305 -0.084814 14 1 0 5.503845 -1.512797 -0.526548 15 1 0 3.303319 -2.634602 -0.646015 16 8 0 0.437823 -2.141794 -0.366233 17 6 0 -2.006423 1.094284 -0.390088 18 7 0 -3.289143 0.736111 -0.758810 19 6 0 -4.032594 -0.316722 -0.249678 20 6 0 -3.231034 -1.464033 0.348765 21 6 0 -2.056294 -0.978130 1.222274 22 1 0 -1.428636 -1.838884 1.535986 23 1 0 -2.521566 -0.646340 2.178494 24 1 0 -2.861319 -2.094127 -0.490521 25 1 0 -3.908500 -2.113852 0.938342 26 8 0 -5.242707 -0.290663 -0.315181 27 1 0 -3.776496 1.448754 -1.298222 28 8 0 -1.544447 2.129228 -0.818923 29 1 0 -1.160397 0.901577 1.480313 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0315245 0.2222807 0.1941089 Standard basis: 6-31G(d) (6D, 7F) There are 305 symmetry adapted cartesian basis functions of A symmetry. There are 305 symmetry adapted basis functions of A symmetry. 305 basis functions, 572 primitive gaussians, 305 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1394.8363095875 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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. NBasis= 305 RedAO= T EigKep= 3.16D-04 NBF= 305 NBsUse= 305 1.00D-06 EigRej= -1.00D+00 NBFU= 305 Initial guess from the checkpoint file: "/scratch/webmo-13362/379056/Gau-5613.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999927 0.011969 -0.001220 0.000817 Ang= 1.38 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) = -911.814946491 A.U. after 14 cycles NFock= 14 Conv=0.45D-08 -V/T= 2.0083 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 -0.023523857 -0.025500739 -0.012811286 2 7 0.007092536 0.001521706 0.062648052 3 6 0.087872002 0.018002794 -0.067912127 4 6 -0.036123813 -0.006886297 0.022602033 5 6 0.034064046 0.001101897 0.001943604 6 6 0.018789036 -0.004360526 0.035270420 7 6 -0.024371958 -0.006551981 0.029791824 8 6 -0.031404206 -0.002894579 0.002158154 9 6 0.026544698 0.006739985 0.018043515 10 6 -0.080589959 -0.006798704 -0.074010260 11 8 -0.003746725 -0.002348836 -0.007657430 12 1 0.012034997 0.000344340 -0.002102965 13 1 0.007911245 0.001986606 -0.004908379 14 1 -0.004162655 0.001956809 -0.005302451 15 1 -0.009465575 0.000326615 -0.001862999 16 8 0.008190786 0.000559601 -0.006252303 17 6 -0.001405582 0.011050187 0.003943674 18 7 0.001318120 -0.004933944 0.005051553 19 6 0.008530564 -0.006103259 -0.008187070 20 6 0.011142265 0.002612335 0.007460367 21 6 0.013454517 -0.012234302 -0.006797593 22 1 -0.008254898 0.012220618 0.000076216 23 1 -0.003076142 0.008347703 0.008655870 24 1 -0.007397115 -0.003488748 -0.002761396 25 1 -0.008736223 0.005761892 0.004193907 26 8 0.005221754 0.004190089 -0.005578377 27 1 0.001516949 -0.002707654 -0.002795522 28 8 -0.001434513 0.000005697 0.008078633 29 1 0.000009706 0.008080694 -0.000977662 ------------------------------------------------------------------- Cartesian Forces: Max 0.087872002 RMS 0.021592991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060268042 RMS 0.012267483 Search for a local minimum. Step number 2 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.67D-02 DEPred=-7.06D-02 R= 9.45D-01 TightC=F SS= 1.41D+00 RLast= 3.11D-01 DXNew= 5.0454D-01 9.3353D-01 Trust test= 9.45D-01 RLast= 3.11D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00301 0.00599 0.00839 0.01043 0.01153 Eigenvalues --- 0.01583 0.01592 0.02074 0.02095 0.02251 Eigenvalues --- 0.02304 0.02556 0.02670 0.02690 0.02715 Eigenvalues --- 0.02722 0.02743 0.02785 0.02816 0.02817 Eigenvalues --- 0.02843 0.02865 0.03751 0.04940 0.05098 Eigenvalues --- 0.05621 0.07126 0.08508 0.09224 0.09432 Eigenvalues --- 0.11941 0.15597 0.15989 0.15994 0.15997 Eigenvalues --- 0.16000 0.18453 0.20296 0.20994 0.21995 Eigenvalues --- 0.22613 0.23212 0.24397 0.24509 0.24874 Eigenvalues --- 0.24933 0.24946 0.24980 0.24997 0.26655 Eigenvalues --- 0.27411 0.27811 0.28161 0.29176 0.31180 Eigenvalues --- 0.31405 0.31542 0.31692 0.32081 0.32183 Eigenvalues --- 0.32717 0.32778 0.33270 0.39502 0.42909 Eigenvalues --- 0.44024 0.44375 0.47000 0.48350 0.49314 Eigenvalues --- 0.50124 0.50595 0.52475 0.54333 0.55828 Eigenvalues --- 0.56844 0.59491 0.98562 1.00521 1.00829 Eigenvalues --- 1.03893 RFO step: Lambda=-3.04721880D-02 EMin= 3.00522606D-03 Quartic linear search produced a step of 1.54989. Iteration 1 RMS(Cart)= 0.23485327 RMS(Int)= 0.01515727 Iteration 2 RMS(Cart)= 0.04235735 RMS(Int)= 0.00279248 Iteration 3 RMS(Cart)= 0.00060031 RMS(Int)= 0.00278112 Iteration 4 RMS(Cart)= 0.00000195 RMS(Int)= 0.00278112 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00278112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72031 0.00248 -0.00350 0.02212 0.01862 2.73892 R2 2.91245 0.00117 0.00433 0.00647 0.01229 2.92474 R3 2.93003 -0.00481 -0.01748 0.00205 -0.01321 2.91682 R4 2.09868 -0.00515 -0.01242 -0.00905 -0.02148 2.07720 R5 2.64455 0.01316 0.04461 -0.03662 0.01157 2.65612 R6 2.65294 0.01649 0.04937 -0.02810 0.02520 2.67814 R7 2.64783 0.05736 0.12300 0.00351 0.12480 2.77263 R8 2.31500 0.00942 0.03183 -0.03820 -0.00637 2.30863 R9 2.57515 0.02942 0.07024 -0.02096 0.04895 2.62411 R10 2.61429 0.02728 0.09109 -0.05830 0.02775 2.64204 R11 2.59522 0.02693 0.05830 -0.00326 0.05528 2.65049 R12 2.07841 -0.00957 -0.02557 -0.01022 -0.03579 2.04262 R13 2.59938 0.02523 0.05861 -0.01106 0.04809 2.64747 R14 2.07492 -0.00680 -0.01640 -0.01062 -0.02702 2.04790 R15 2.59406 0.02996 0.06707 -0.00890 0.05850 2.65257 R16 2.08013 -0.00871 -0.02180 -0.01250 -0.03430 2.04582 R17 2.56825 0.03046 0.07019 -0.01736 0.05260 2.62085 R18 2.08346 -0.01187 -0.03304 -0.01085 -0.04389 2.03957 R19 2.64474 0.06027 0.13169 -0.00317 0.12729 2.77203 R20 2.30775 0.00638 0.02988 -0.04212 -0.01225 2.29550 R21 2.61139 0.00970 0.02425 -0.00249 0.02087 2.63226 R22 2.28995 0.00416 0.00909 -0.00749 0.00160 2.29154 R23 2.61875 0.01059 0.02271 0.00229 0.02281 2.64156 R24 1.92375 -0.00168 -0.00520 0.00209 -0.00311 1.92064 R25 2.87646 -0.00500 -0.01564 -0.01266 -0.02883 2.84763 R26 2.29066 0.00714 0.01213 -0.00620 0.00592 2.29658 R27 2.91480 -0.00369 -0.00956 -0.00874 -0.01873 2.89607 R28 2.10270 -0.00803 -0.02165 -0.00975 -0.03140 2.07131 R29 2.09481 -0.01060 -0.02942 -0.01075 -0.04017 2.05464 R30 2.09859 -0.01170 -0.03083 -0.01605 -0.04688 2.05171 R31 2.10509 -0.01015 -0.02768 -0.01228 -0.03996 2.06513 A1 1.95126 0.00644 0.01954 -0.02590 -0.02581 1.92545 A2 2.10772 -0.01666 -0.05900 -0.07980 -0.14317 1.96455 A3 1.74411 0.00653 0.02736 0.08290 0.11718 1.86130 A4 2.02986 0.00378 0.00933 -0.01418 -0.01346 2.01640 A5 1.75964 -0.00063 0.00187 0.03903 0.03948 1.79912 A6 1.79482 0.00436 0.01940 0.06445 0.08758 1.88240 A7 2.33108 -0.03542 -0.11207 -0.04108 -0.15622 2.17486 A8 2.20654 -0.02041 -0.07718 0.01427 -0.06570 2.14084 A9 1.73876 0.05565 0.18845 0.02723 0.22152 1.96029 A10 2.00079 -0.03836 -0.13939 -0.02616 -0.16457 1.83622 A11 2.14216 0.01445 0.06111 -0.00898 0.05143 2.19360 A12 2.14023 0.02391 0.07832 0.03520 0.11255 2.25278 A13 2.32990 -0.01218 -0.04396 -0.02197 -0.06180 2.26810 A14 1.84099 0.01180 0.04785 0.01416 0.05654 1.89753 A15 2.11158 0.00039 -0.00385 0.00812 0.00559 2.11717 A16 2.01871 0.00691 0.02558 0.01026 0.03449 2.05320 A17 2.13808 -0.00467 -0.01601 -0.01233 -0.02783 2.11024 A18 2.12603 -0.00221 -0.00938 0.00257 -0.00629 2.11974 A19 2.14220 -0.00492 -0.01481 -0.01550 -0.03068 2.11152 A20 2.06365 0.00380 0.01237 0.01244 0.02499 2.08864 A21 2.07732 0.00112 0.00244 0.00306 0.00569 2.08300 A22 2.12638 -0.00195 -0.00389 -0.01089 -0.01508 2.11130 A23 2.10043 -0.00295 -0.01300 -0.00715 -0.02005 2.08038 A24 2.05603 0.00492 0.01696 0.01836 0.03541 2.09145 A25 2.00453 0.00878 0.03195 0.01624 0.04710 2.05163 A26 2.12811 -0.00142 -0.00513 0.00297 -0.00170 2.12641 A27 2.15033 -0.00735 -0.02674 -0.01890 -0.04519 2.10514 A28 2.16128 -0.00914 -0.03459 -0.00633 -0.03994 2.12134 A29 1.84840 0.01123 0.04956 0.00774 0.05228 1.90069 A30 2.27334 -0.00211 -0.01507 -0.00162 -0.01276 2.26058 A31 1.99497 -0.04027 -0.14620 -0.02205 -0.16629 1.82868 A32 2.15407 0.01356 0.05556 -0.00712 0.04731 2.20138 A33 2.13231 0.02662 0.09024 0.02894 0.11832 2.25063 A34 2.06885 -0.00995 -0.03032 -0.00222 -0.02916 2.03969 A35 2.13994 -0.00163 -0.01033 0.00355 -0.00912 2.13082 A36 2.07238 0.01170 0.04128 0.00122 0.04023 2.11262 A37 2.21039 0.00725 0.02724 0.01299 0.03956 2.24996 A38 1.98703 -0.00077 -0.00431 0.01339 0.00839 1.99542 A39 2.05973 -0.00580 -0.01996 -0.01478 -0.03543 2.02430 A40 2.02037 -0.00738 -0.02692 -0.01696 -0.04582 1.97455 A41 2.09369 0.00623 0.02787 -0.00319 0.02403 2.11772 A42 2.16899 0.00112 -0.00110 0.01909 0.01738 2.18637 A43 1.96737 0.00248 0.00823 -0.00426 0.00232 1.96970 A44 1.88099 0.00045 -0.00005 -0.00367 -0.00201 1.87898 A45 1.90617 -0.00416 -0.01544 -0.01314 -0.02921 1.87696 A46 1.93102 -0.00220 -0.00570 -0.00985 -0.01515 1.91587 A47 1.92721 0.00129 0.00459 0.00976 0.01481 1.94203 A48 1.84656 0.00204 0.00805 0.02240 0.03024 1.87680 A49 1.99760 0.00289 0.00724 0.00183 0.01335 2.01095 A50 1.99251 -0.00568 -0.02138 -0.05351 -0.07940 1.91310 A51 1.89824 -0.00343 -0.01508 -0.00934 -0.02587 1.87236 A52 1.92438 -0.00007 -0.00119 -0.02530 -0.02889 1.89549 A53 1.83573 0.00325 0.01908 0.05511 0.07096 1.90669 A54 1.79716 0.00378 0.01551 0.04647 0.06224 1.85940 D1 -2.01126 0.00923 0.04379 0.22207 0.26114 -1.75011 D2 1.28212 0.00683 0.03811 0.21485 0.24804 1.53016 D3 0.47601 0.00198 0.00424 0.04269 0.05428 0.53029 D4 -2.51379 -0.00041 -0.00144 0.03547 0.04118 -2.47261 D5 2.42225 0.00497 0.02378 0.14750 0.16894 2.59119 D6 -0.56756 0.00257 0.01810 0.14028 0.15584 -0.41172 D7 2.44388 -0.01075 -0.04478 -0.13879 -0.18797 2.25590 D8 -0.76681 -0.00824 -0.03266 -0.09493 -0.13117 -0.89798 D9 -0.07483 0.00449 0.01991 0.05827 0.07804 0.00320 D10 2.99766 0.00701 0.03203 0.10213 0.13484 3.13251 D11 -1.99975 -0.00174 -0.00755 -0.03566 -0.04562 -2.04537 D12 1.07274 0.00077 0.00458 0.00820 0.01119 1.08393 D13 -2.03653 0.00550 0.03245 0.18984 0.21527 -1.82126 D14 0.20419 0.00278 0.01739 0.10502 0.11836 0.32256 D15 2.19983 0.00198 0.01425 0.12571 0.13499 2.33482 D16 0.42305 -0.00159 -0.00699 -0.00277 -0.01090 0.41215 D17 2.66377 -0.00431 -0.02205 -0.08759 -0.10780 2.55596 D18 -1.62379 -0.00511 -0.02518 -0.06691 -0.09117 -1.71496 D19 2.32739 0.00185 0.01047 0.07660 0.08611 2.41350 D20 -1.71508 -0.00087 -0.00459 -0.00822 -0.01079 -1.72587 D21 0.28056 -0.00167 -0.00773 0.01246 0.00584 0.28639 D22 -2.99390 -0.00180 -0.00751 -0.04900 -0.05410 -3.04800 D23 0.14545 0.00024 0.00116 -0.01819 -0.01774 0.12771 D24 0.02397 -0.00290 -0.01285 -0.04239 -0.05652 -0.03255 D25 -3.11985 -0.00086 -0.00418 -0.01159 -0.02017 -3.14002 D26 3.03125 -0.00110 -0.00125 0.03613 0.03618 3.06742 D27 -0.04638 -0.00040 0.00312 0.03910 0.04268 -0.00370 D28 0.00102 0.00197 0.00939 0.03574 0.04811 0.04913 D29 -3.07661 0.00267 0.01376 0.03871 0.05462 -3.02199 D30 3.05964 0.00294 0.01339 0.04315 0.05310 3.11274 D31 -0.03992 0.00252 0.01149 0.03391 0.04129 0.00137 D32 -0.07972 0.00091 0.00481 0.01245 0.01517 -0.06455 D33 3.10391 0.00050 0.00291 0.00320 0.00335 3.10726 D34 -3.10161 -0.00123 -0.00600 -0.01274 -0.01806 -3.11967 D35 0.01131 0.00009 0.00073 0.00660 0.00718 0.01849 D36 -0.00728 -0.00062 -0.00315 -0.00240 -0.00430 -0.01158 D37 3.10565 0.00070 0.00358 0.01695 0.02094 3.12658 D38 -3.12321 -0.00107 -0.00458 -0.01962 -0.02323 3.13674 D39 0.03652 0.00008 0.00069 -0.00816 -0.00796 0.02856 D40 0.05395 -0.00100 -0.00471 -0.02652 -0.03169 0.02226 D41 -3.06951 0.00015 0.00056 -0.01507 -0.01642 -3.08592 D42 -0.03467 0.00118 0.00620 0.02301 0.02890 -0.00578 D43 3.09972 0.00123 0.00641 0.02219 0.02823 3.12795 D44 3.13537 -0.00008 -0.00033 0.00407 0.00390 3.13926 D45 -0.01342 -0.00003 -0.00012 0.00326 0.00323 -0.01019 D46 0.03414 -0.00067 -0.00328 -0.01730 -0.02092 0.01322 D47 -3.13611 -0.00007 -0.00018 -0.00305 -0.00327 -3.13938 D48 -3.10020 -0.00074 -0.00353 -0.01651 -0.02033 -3.12053 D49 0.01273 -0.00013 -0.00043 -0.00226 -0.00268 0.01005 D50 0.01030 -0.00060 -0.00293 -0.01072 -0.01330 -0.00300 D51 3.13031 -0.00005 0.00015 0.00502 0.00646 3.13677 D52 -3.10333 -0.00106 -0.00546 -0.02423 -0.03018 -3.13351 D53 0.01667 -0.00052 -0.00238 -0.00850 -0.01042 0.00625 D54 -0.05342 0.00143 0.00716 0.03181 0.03900 -0.01442 D55 3.06532 0.00010 0.00101 0.01745 0.02087 3.08620 D56 3.11007 0.00080 0.00368 0.01554 0.01891 3.12898 D57 -0.05438 -0.00054 -0.00247 0.00118 0.00079 -0.05359 D58 -0.02461 -0.00118 -0.00576 -0.01857 -0.02207 -0.04667 D59 3.05391 -0.00236 -0.01115 -0.02295 -0.03218 3.02173 D60 3.13672 0.00016 0.00015 -0.00605 -0.00489 3.13183 D61 -0.06794 -0.00102 -0.00524 -0.01042 -0.01501 -0.08295 D62 0.07564 -0.00353 -0.01589 -0.07420 -0.09104 -0.01540 D63 2.96719 -0.00131 -0.00573 -0.02156 -0.02602 2.94117 D64 -2.99957 -0.00545 -0.02544 -0.11644 -0.14526 3.13835 D65 -0.10803 -0.00323 -0.01528 -0.06379 -0.08025 -0.18827 D66 -0.42698 0.00154 0.00507 0.03114 0.03660 -0.39037 D67 2.73133 0.00365 0.01814 0.09859 0.11704 2.84836 D68 2.97386 -0.00149 -0.00791 -0.02719 -0.03506 2.93881 D69 -0.15102 0.00062 0.00516 0.04027 0.04537 -0.10564 D70 0.75020 0.00027 0.00457 0.02769 0.03247 0.78267 D71 -1.38574 0.00113 0.00649 0.04542 0.05145 -1.33429 D72 2.89924 0.00062 0.00495 0.02773 0.03194 2.93118 D73 -2.40892 -0.00189 -0.00899 -0.04330 -0.05165 -2.46057 D74 1.73833 -0.00103 -0.00707 -0.02557 -0.03267 1.70566 D75 -0.25988 -0.00154 -0.00861 -0.04325 -0.05218 -0.31206 D76 -0.74744 -0.00373 -0.01507 -0.04559 -0.06324 -0.81067 D77 -3.02208 0.00177 0.00971 0.05083 0.05824 -2.96385 D78 1.33484 -0.00414 -0.01687 -0.01897 -0.03701 1.29784 D79 1.36013 -0.00301 -0.01352 -0.06023 -0.07490 1.28523 D80 -0.91452 0.00249 0.01126 0.03619 0.04657 -0.86795 D81 -2.84078 -0.00342 -0.01531 -0.03361 -0.04867 -2.88945 D82 -2.88471 -0.00105 -0.00428 -0.03272 -0.03786 -2.92256 D83 1.12383 0.00445 0.02050 0.06370 0.08361 1.20745 D84 -0.80243 -0.00147 -0.00608 -0.00610 -0.01163 -0.81406 Item Value Threshold Converged? Maximum Force 0.060268 0.000450 NO RMS Force 0.012267 0.000300 NO Maximum Displacement 0.995781 0.001800 NO RMS Displacement 0.263102 0.001200 NO Predicted change in Energy=-4.256793D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.334448 -0.067916 -0.095382 2 7 0 -0.285622 -0.071332 1.353167 3 6 0 0.891485 0.044126 2.112564 4 6 0 0.470209 -0.139837 3.505905 5 6 0 1.225305 -0.155042 4.671176 6 6 0 0.551366 -0.380857 5.880326 7 6 0 -0.835617 -0.576554 5.907251 8 6 0 -1.589381 -0.568048 4.723158 9 6 0 -0.910873 -0.355737 3.532348 10 6 0 -1.418059 -0.357083 2.155922 11 8 0 -2.533031 -0.622027 1.753173 12 1 0 -2.657681 -0.721673 4.727239 13 1 0 -1.326646 -0.746476 6.857013 14 1 0 1.110275 -0.412122 6.808254 15 1 0 2.294781 -0.001022 4.641805 16 8 0 2.004022 0.287008 1.670116 17 6 0 -0.754604 1.327835 -0.615704 18 7 0 0.049292 1.901663 -1.597913 19 6 0 1.214278 1.398142 -2.183805 20 6 0 1.908502 0.368118 -1.330665 21 6 0 0.941236 -0.659021 -0.732295 22 1 0 1.476166 -1.250246 0.004649 23 1 0 0.622206 -1.351915 -1.514839 24 1 0 2.429565 0.899443 -0.525930 25 1 0 2.663277 -0.113516 -1.947508 26 8 0 1.644988 1.852214 -3.225562 27 1 0 -0.353381 2.722578 -2.041694 28 8 0 -1.742416 1.898193 -0.204123 29 1 0 -1.181739 -0.706212 -0.383356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.449376 0.000000 3 C 2.527942 1.405558 0.000000 4 C 3.690788 2.282598 1.467213 0.000000 5 C 5.016024 3.646791 2.587972 1.388617 0.000000 6 C 6.049106 4.614273 3.806878 2.388002 1.402580 7 C 6.044956 4.614913 4.215184 2.768098 2.439867 8 C 5.004330 3.647376 3.653034 2.430428 2.845300 9 C 3.684499 2.284875 2.328986 1.398106 2.429087 10 C 2.515194 1.417210 2.344535 2.331353 3.654408 11 O 2.925400 2.348216 3.507169 3.510560 4.780994 12 H 5.392818 4.175400 4.474322 3.407915 3.924511 13 H 7.055544 5.641974 5.296693 3.850536 3.411764 14 H 7.061578 5.641155 4.722873 3.374808 2.155556 15 H 5.418327 4.180737 2.892808 2.153741 1.080909 16 O 2.951507 2.339088 1.221675 2.430000 3.131800 17 C 1.547704 2.460502 3.435253 4.543335 5.836957 18 N 2.506809 3.565635 4.234072 5.513062 6.701829 19 C 2.984859 4.113299 4.516231 5.940692 7.028746 20 C 2.597474 3.494317 3.604874 5.071401 6.063213 21 C 1.543513 2.489922 2.930889 4.295783 5.434353 22 H 2.164771 2.512416 2.541763 3.808379 4.799883 23 H 2.139789 3.269481 3.896087 5.167214 6.329535 24 H 2.959885 3.441751 3.171578 4.601616 5.438023 25 H 3.524031 4.426312 4.432638 5.877920 6.773216 26 O 4.171701 5.328419 5.686171 7.117656 8.158657 27 H 3.402256 4.397228 5.097220 6.296632 7.472320 28 O 2.420699 2.902832 3.967624 4.776357 6.065615 29 H 1.099207 2.054656 3.330298 4.263340 5.625473 6 7 8 9 10 6 C 0.000000 7 C 1.400980 0.000000 8 C 2.440672 1.403677 0.000000 9 C 2.766185 2.386334 1.386895 0.000000 10 C 4.213121 3.802615 2.581580 1.466897 0.000000 11 O 5.158009 4.487722 3.116761 2.422348 1.214728 12 H 3.426915 2.175639 1.079296 2.147792 2.877718 13 H 2.148145 1.082604 2.157361 3.373269 4.718076 14 H 1.083700 2.150660 3.414686 3.849647 5.295252 15 H 2.172027 3.425198 3.926175 3.410709 4.482363 16 O 4.503568 5.173259 4.792153 3.518188 3.515893 17 C 6.842777 6.795749 5.726663 4.479416 3.310745 18 N 7.834924 7.953119 6.981451 5.686594 4.620209 19 C 8.284594 8.577103 7.709251 6.345610 5.370591 20 C 7.375715 7.798078 7.054102 5.667604 4.873214 21 C 6.629942 6.873688 6.014504 4.659342 3.741555 22 H 6.011212 6.374866 5.668095 4.352328 3.715138 23 H 7.458984 7.603542 6.664696 5.368128 4.315884 24 H 6.797567 7.363817 6.771881 5.404038 4.855450 25 H 8.112128 8.611266 7.923981 6.546910 5.792647 26 O 9.439270 9.770394 8.916331 7.554921 6.574468 27 H 8.556184 8.619893 7.623591 6.391930 5.313928 28 O 6.890285 6.655490 5.512155 4.442170 3.280440 29 H 6.507167 6.301456 5.124621 3.940677 2.574038 11 12 13 14 15 11 O 0.000000 12 H 2.978345 0.000000 13 H 5.245954 2.511614 0.000000 14 H 6.234708 4.315545 2.460235 0.000000 15 H 5.660177 5.005348 4.310172 2.503109 0.000000 16 O 4.627969 5.665237 6.250228 5.261941 2.999740 17 C 3.546314 6.030690 7.776342 7.849864 6.221416 18 N 4.926173 7.363229 8.966137 8.783104 6.899022 19 C 5.798552 8.200501 9.632865 9.173058 7.050823 20 C 5.497059 7.663933 8.873927 8.215104 5.996322 21 C 4.271938 6.539315 7.921397 7.546483 5.580860 22 H 4.418784 6.298487 7.420541 6.864792 4.871746 23 H 4.600887 7.079435 8.616988 8.390190 6.521249 24 H 5.668910 7.490252 8.445473 7.566438 5.247332 25 H 6.399628 8.557727 9.687090 8.897434 6.600568 26 O 6.954532 9.401325 10.827841 10.300029 8.108772 27 H 5.508020 7.936695 9.600447 9.502116 7.687647 28 O 3.287490 5.658599 7.551608 7.915101 6.587032 29 H 2.529394 5.319476 7.241931 7.553745 6.151076 16 17 18 19 20 16 O 0.000000 17 C 3.730726 0.000000 18 N 4.136193 1.392933 0.000000 19 C 4.087912 2.518012 1.397854 0.000000 20 C 3.003396 2.919651 2.424839 1.506900 0.000000 21 C 2.792143 2.614778 2.846394 2.532460 1.532535 22 H 2.327137 3.465209 3.812965 3.445559 2.142214 23 H 3.839196 3.144060 3.304678 2.891518 2.155688 24 H 2.319220 3.214111 2.796299 2.115224 1.096089 25 H 3.698951 3.941206 3.319048 2.107260 1.087268 26 O 5.152324 3.583905 2.279897 1.215298 2.421285 27 H 5.026617 2.034634 1.016361 2.057153 3.341431 28 O 4.488261 1.212633 2.269996 3.593220 4.115754 29 H 3.918203 2.091358 3.129153 3.662079 3.406049 21 22 23 24 25 21 C 0.000000 22 H 1.085718 0.000000 23 H 1.092821 1.745975 0.000000 24 H 2.164837 2.410736 3.051737 0.000000 25 H 2.177095 2.551921 2.426273 1.761133 0.000000 26 O 3.608040 4.481967 3.773473 2.968392 2.556254 27 H 3.850425 4.828881 4.222658 3.655974 4.141561 28 O 3.744369 4.507274 4.227601 4.301916 5.147474 29 H 2.151978 2.740617 2.225175 3.954740 4.193090 26 27 28 29 26 O 0.000000 27 H 2.480434 0.000000 28 O 4.539352 2.446569 0.000000 29 H 4.755425 3.897803 2.670095 0.000000 Stoichiometry C13H10N2O4 Framework group C1[X(C13H10N2O4)] Deg. of freedom 81 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 -1.225975 0.585877 0.702584 2 7 0 0.150871 0.305635 0.346982 3 6 0 0.647850 -0.968104 0.021105 4 6 0 2.095525 -0.787931 -0.135394 5 6 0 3.083813 -1.719274 -0.425468 6 6 0 4.408654 -1.263392 -0.490250 7 6 0 4.718245 0.086077 -0.276162 8 6 0 3.713347 1.018695 0.025022 9 6 0 2.408490 0.554515 0.098253 10 6 0 1.180019 1.274411 0.450949 11 8 0 1.049105 2.420323 0.832148 12 1 0 3.936579 2.060582 0.196837 13 1 0 5.750545 0.406875 -0.335125 14 1 0 5.207481 -1.964503 -0.701731 15 1 0 2.836117 -2.758246 -0.591446 16 8 0 -0.023279 -1.977696 -0.129888 17 6 0 -1.986060 1.171924 -0.511584 18 7 0 -3.199644 0.573849 -0.842918 19 6 0 -3.837891 -0.511963 -0.236577 20 6 0 -2.894227 -1.397981 0.534925 21 6 0 -1.910896 -0.606384 1.403888 22 1 0 -1.156258 -1.288949 1.782584 23 1 0 -2.438161 -0.210947 2.275598 24 1 0 -2.341536 -2.006269 -0.190285 25 1 0 -3.497221 -2.073368 1.136922 26 8 0 -5.015923 -0.740524 -0.428805 27 1 0 -3.751766 1.093820 -1.519513 28 8 0 -1.560692 2.115377 -1.143595 29 1 0 -1.203426 1.425965 1.411103 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9362137 0.2355212 0.2045360 Standard basis: 6-31G(d) (6D, 7F) There are 305 symmetry adapted cartesian basis functions of A symmetry. There are 305 symmetry adapted basis functions of A symmetry. 305 basis functions, 572 primitive gaussians, 305 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1399.0324449523 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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. NBasis= 305 RedAO= T EigKep= 3.71D-04 NBF= 305 NBsUse= 305 1.00D-06 EigRej= -1.00D+00 NBFU= 305 Initial guess from the checkpoint file: "/scratch/webmo-13362/379056/Gau-5613.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998507 0.053588 -0.004685 0.009451 Ang= 6.26 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) = -911.859646809 A.U. after 16 cycles NFock= 16 Conv=0.37D-08 -V/T= 2.0090 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 -0.000997171 -0.000127901 -0.008461098 2 7 -0.001528270 -0.002066923 -0.003728783 3 6 0.001756586 0.010309927 -0.008907666 4 6 -0.001437520 -0.003812431 0.014858761 5 6 -0.003409769 0.000069460 0.000748090 6 6 -0.001390611 0.000084484 -0.002923202 7 6 0.001221062 0.000206204 -0.003699392 8 6 0.005147102 0.000595242 0.001907239 9 6 0.002639459 0.000539791 0.014670931 10 6 -0.004773797 -0.003852958 -0.009201073 11 8 0.005852223 0.002420826 -0.001131871 12 1 -0.004226751 -0.001086273 0.000235083 13 1 -0.001626779 -0.000231420 0.001939014 14 1 0.000989704 0.000519352 0.001386826 15 1 0.003244303 0.000458080 -0.000340203 16 8 -0.003918326 -0.001348240 0.007721349 17 6 0.007923261 0.003205314 0.002148176 18 7 -0.009215102 -0.000405066 -0.003458027 19 6 0.007312596 0.001231080 0.002781356 20 6 -0.000660361 -0.001138938 -0.001677927 21 6 0.000001760 -0.002331366 -0.006675027 22 1 0.000581771 -0.002890309 0.000354088 23 1 -0.000141446 -0.000108450 -0.003230120 24 1 -0.001428530 -0.000111022 0.000174984 25 1 0.002142903 -0.002658826 -0.002007890 26 8 -0.002662349 0.000992704 0.001318994 27 1 -0.000094509 0.000252290 -0.000896093 28 8 -0.001123077 -0.000257707 0.000776402 29 1 -0.000178363 0.001543075 0.005317078 ------------------------------------------------------------------- Cartesian Forces: Max 0.014858761 RMS 0.004100031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022146869 RMS 0.003986985 Search for a local minimum. Step number 3 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -4.47D-02 DEPred=-4.26D-02 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 9.03D-01 DXNew= 8.4853D-01 2.7099D+00 Trust test= 1.05D+00 RLast= 9.03D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00299 0.00626 0.00850 0.01054 0.01128 Eigenvalues --- 0.01588 0.01627 0.02044 0.02064 0.02276 Eigenvalues --- 0.02344 0.02681 0.02690 0.02716 0.02723 Eigenvalues --- 0.02741 0.02783 0.02814 0.02841 0.02863 Eigenvalues --- 0.03016 0.03576 0.04110 0.04838 0.05252 Eigenvalues --- 0.05629 0.06866 0.08692 0.08880 0.09429 Eigenvalues --- 0.11828 0.15767 0.15949 0.15999 0.16000 Eigenvalues --- 0.16001 0.16964 0.19017 0.20582 0.21999 Eigenvalues --- 0.22270 0.22942 0.23208 0.24524 0.24847 Eigenvalues --- 0.24873 0.24961 0.24995 0.25160 0.26347 Eigenvalues --- 0.27362 0.28127 0.29019 0.29130 0.31205 Eigenvalues --- 0.31390 0.31530 0.31758 0.32063 0.32324 Eigenvalues --- 0.32777 0.32815 0.33277 0.39706 0.42470 Eigenvalues --- 0.44377 0.45247 0.46043 0.47591 0.49286 Eigenvalues --- 0.49582 0.50088 0.50793 0.54303 0.55586 Eigenvalues --- 0.56807 0.58207 0.98581 1.00525 1.00834 Eigenvalues --- 1.03903 RFO step: Lambda=-1.22780362D-02 EMin= 2.98818680D-03 Quartic linear search produced a step of -0.08111. Iteration 1 RMS(Cart)= 0.14438040 RMS(Int)= 0.00529333 Iteration 2 RMS(Cart)= 0.01010210 RMS(Int)= 0.00040416 Iteration 3 RMS(Cart)= 0.00006139 RMS(Int)= 0.00040372 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00040372 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73892 0.01347 -0.00151 0.03224 0.03073 2.76965 R2 2.92474 0.00117 -0.00100 0.00088 -0.00020 2.92453 R3 2.91682 0.00800 0.00107 0.01918 0.02020 2.93702 R4 2.07720 -0.00215 0.00174 -0.00933 -0.00759 2.06961 R5 2.65612 0.00702 -0.00094 0.01636 0.01527 2.67139 R6 2.67814 0.00159 -0.00204 0.00829 0.00608 2.68422 R7 2.77263 0.01395 -0.01012 0.04532 0.03528 2.80791 R8 2.30863 -0.00663 0.00052 -0.00577 -0.00525 2.30338 R9 2.62411 -0.00096 -0.00397 0.00788 0.00394 2.62804 R10 2.64204 -0.00294 -0.00225 0.00228 0.00028 2.64232 R11 2.65049 -0.00115 -0.00448 0.00809 0.00359 2.65408 R12 2.04262 0.00329 0.00290 0.00265 0.00555 2.04817 R13 2.64747 -0.00021 -0.00390 0.00869 0.00475 2.65222 R14 2.04790 0.00168 0.00219 -0.00006 0.00214 2.05003 R15 2.65257 -0.00200 -0.00475 0.00751 0.00274 2.65530 R16 2.04582 0.00247 0.00278 0.00085 0.00364 2.04946 R17 2.62085 0.00007 -0.00427 0.00994 0.00569 2.62654 R18 2.03957 0.00434 0.00356 0.00417 0.00773 2.04731 R19 2.77203 0.01319 -0.01032 0.04381 0.03351 2.80554 R20 2.29550 -0.00553 0.00099 -0.00557 -0.00457 2.29093 R21 2.63226 -0.00200 -0.00169 0.00001 -0.00171 2.63055 R22 2.29154 0.00106 -0.00013 0.00148 0.00135 2.29289 R23 2.64156 0.00260 -0.00185 0.01072 0.00892 2.65048 R24 1.92064 0.00064 0.00025 0.00062 0.00087 1.92151 R25 2.84763 0.00032 0.00234 0.00259 0.00498 2.85261 R26 2.29658 -0.00170 -0.00048 -0.00026 -0.00074 2.29584 R27 2.89607 0.00087 0.00152 -0.00135 0.00024 2.89631 R28 2.07131 -0.00060 0.00255 -0.00695 -0.00440 2.06690 R29 2.05464 0.00380 0.00326 0.00355 0.00681 2.06144 R30 2.05171 0.00210 0.00380 -0.00206 0.00174 2.05345 R31 2.06513 0.00242 0.00324 -0.00003 0.00321 2.06835 A1 1.92545 -0.00935 0.00209 -0.03373 -0.03172 1.89373 A2 1.96455 0.01658 0.01161 0.07399 0.08660 2.05115 A3 1.86130 -0.00618 -0.00950 -0.04084 -0.05083 1.81046 A4 2.01640 -0.00275 0.00109 -0.00658 -0.00518 2.01122 A5 1.79912 0.00325 -0.00320 0.00783 0.00382 1.80294 A6 1.88240 -0.00310 -0.00710 -0.01022 -0.01668 1.86572 A7 2.17486 0.02215 0.01267 0.05139 0.06384 2.23870 A8 2.14084 -0.01394 0.00533 -0.05954 -0.05479 2.08605 A9 1.96029 -0.00797 -0.01797 0.01452 -0.00408 1.95621 A10 1.83622 0.00452 0.01335 -0.01326 0.00016 1.83638 A11 2.19360 0.00433 -0.00417 0.02456 0.02039 2.21398 A12 2.25278 -0.00885 -0.00913 -0.01152 -0.02068 2.23210 A13 2.26810 0.00036 0.00501 -0.00851 -0.00381 2.26428 A14 1.89753 -0.00090 -0.00459 0.00665 0.00234 1.89987 A15 2.11717 0.00056 -0.00045 0.00236 0.00181 2.11898 A16 2.05320 -0.00074 -0.00280 0.00297 0.00025 2.05345 A17 2.11024 0.00011 0.00226 -0.00451 -0.00229 2.10795 A18 2.11974 0.00063 0.00051 0.00157 0.00204 2.12178 A19 2.11152 0.00027 0.00249 -0.00353 -0.00104 2.11048 A20 2.08864 -0.00037 -0.00203 0.00216 0.00012 2.08876 A21 2.08300 0.00010 -0.00046 0.00140 0.00093 2.08393 A22 2.11130 0.00008 0.00122 -0.00158 -0.00037 2.11093 A23 2.08038 0.00051 0.00163 -0.00101 0.00061 2.08099 A24 2.09145 -0.00059 -0.00287 0.00269 -0.00019 2.09126 A25 2.05163 -0.00067 -0.00382 0.00527 0.00150 2.05313 A26 2.12641 0.00007 0.00014 -0.00040 -0.00029 2.12613 A27 2.10514 0.00061 0.00366 -0.00486 -0.00122 2.10393 A28 2.12134 0.00051 0.00324 -0.00517 -0.00198 2.11936 A29 1.90069 -0.00310 -0.00424 -0.00245 -0.00643 1.89426 A30 2.26058 0.00260 0.00103 0.00770 0.00851 2.26908 A31 1.82868 0.00749 0.01349 -0.00491 0.00858 1.83726 A32 2.20138 -0.00743 -0.00384 -0.01573 -0.01955 2.18182 A33 2.25063 0.00000 -0.00960 0.02125 0.01156 2.26219 A34 2.03969 0.00342 0.00237 0.00092 0.00266 2.04235 A35 2.13082 -0.00271 0.00074 -0.00869 -0.00773 2.12308 A36 2.11262 -0.00073 -0.00326 0.00753 0.00447 2.11709 A37 2.24996 -0.00138 -0.00321 0.00742 0.00363 2.25359 A38 1.99542 0.00135 -0.00068 0.00592 0.00534 2.00076 A39 2.02430 0.00001 0.00287 -0.00681 -0.00388 2.02042 A40 1.97455 0.00176 0.00372 0.00944 0.01256 1.98711 A41 2.11772 -0.00386 -0.00195 -0.01231 -0.01437 2.10336 A42 2.18637 0.00228 -0.00141 0.00654 0.00508 2.19145 A43 1.96970 0.00076 -0.00019 0.00373 0.00302 1.97271 A44 1.87898 -0.00062 0.00016 -0.00333 -0.00305 1.87593 A45 1.87696 0.00070 0.00237 -0.00017 0.00239 1.87936 A46 1.91587 -0.00146 0.00123 -0.01218 -0.01075 1.90512 A47 1.94203 -0.00013 -0.00120 0.00050 -0.00063 1.94140 A48 1.87680 0.00078 -0.00245 0.01205 0.00953 1.88633 A49 2.01095 -0.00014 -0.00108 0.00146 0.00009 2.01104 A50 1.91310 0.00085 0.00644 -0.00383 0.00282 1.91592 A51 1.87236 0.00009 0.00210 -0.00623 -0.00401 1.86835 A52 1.89549 -0.00056 0.00234 0.00599 0.00866 1.90416 A53 1.90669 -0.00009 -0.00576 -0.00537 -0.01111 1.89558 A54 1.85940 -0.00013 -0.00505 0.00846 0.00345 1.86285 D1 -1.75011 0.00239 -0.02118 0.17905 0.15888 -1.59124 D2 1.53016 0.00079 -0.02012 0.11711 0.09796 1.62813 D3 0.53029 0.00453 -0.00440 0.20333 0.19881 0.72911 D4 -2.47261 0.00293 -0.00334 0.14139 0.13790 -2.33471 D5 2.59119 0.00614 -0.01370 0.20659 0.19205 2.78323 D6 -0.41172 0.00454 -0.01264 0.14465 0.13113 -0.28059 D7 2.25590 0.01032 0.01525 0.06610 0.08093 2.33683 D8 -0.89798 0.00838 0.01064 0.04404 0.05454 -0.84344 D9 0.00320 -0.00205 -0.00633 -0.00133 -0.00755 -0.00435 D10 3.13251 -0.00398 -0.01094 -0.02339 -0.03394 3.09857 D11 -2.04537 0.00100 0.00370 0.00933 0.01284 -2.03253 D12 1.08393 -0.00094 -0.00091 -0.01272 -0.01355 1.07038 D13 -1.82126 0.00159 -0.01746 0.01299 -0.00461 -1.82587 D14 0.32256 0.00141 -0.00960 0.01895 0.00921 0.33177 D15 2.33482 0.00174 -0.01095 0.02359 0.01255 2.34736 D16 0.41215 0.00119 0.00088 0.02774 0.02881 0.44096 D17 2.55596 0.00101 0.00874 0.03370 0.04264 2.59860 D18 -1.71496 0.00133 0.00739 0.03834 0.04597 -1.66899 D19 2.41350 0.00157 -0.00698 0.02685 0.01960 2.43310 D20 -1.72587 0.00139 0.00088 0.03281 0.03342 -1.69245 D21 0.28639 0.00172 -0.00047 0.03745 0.03676 0.32315 D22 -3.04800 0.00009 0.00439 -0.03973 -0.03751 -3.08551 D23 0.12771 0.00002 0.00144 -0.03307 -0.03303 0.09468 D24 -0.03255 0.00083 0.00458 0.01095 0.01561 -0.01694 D25 -3.14002 0.00076 0.00164 0.01761 0.02009 -3.11994 D26 3.06742 0.00288 -0.00293 0.04733 0.04211 3.10953 D27 -0.00370 0.00186 -0.00346 0.03775 0.03260 0.02889 D28 0.04913 -0.00084 -0.00390 -0.01132 -0.01532 0.03381 D29 -3.02199 -0.00186 -0.00443 -0.02090 -0.02483 -3.04682 D30 3.11274 0.00017 -0.00431 0.01335 0.00933 3.12207 D31 0.00137 -0.00040 -0.00335 -0.00643 -0.00958 -0.00821 D32 -0.06455 0.00061 -0.00123 0.00735 0.00589 -0.05866 D33 3.10726 0.00004 -0.00027 -0.01242 -0.01301 3.09425 D34 -3.11967 -0.00050 0.00146 -0.01831 -0.01693 -3.13660 D35 0.01849 -0.00028 -0.00058 -0.00871 -0.00936 0.00913 D36 -0.01158 0.00011 0.00035 0.00365 0.00402 -0.00756 D37 3.12658 0.00033 -0.00170 0.01324 0.01159 3.13817 D38 3.13674 0.00013 0.00188 0.00175 0.00358 3.14033 D39 0.02856 -0.00018 0.00065 -0.00065 0.00026 0.02881 D40 0.02226 -0.00038 0.00257 -0.01576 -0.01333 0.00893 D41 -3.08592 -0.00069 0.00133 -0.01816 -0.01666 -3.10258 D42 -0.00578 0.00020 -0.00234 0.00875 0.00643 0.00065 D43 3.12795 0.00034 -0.00229 0.01236 0.01008 3.13803 D44 3.13926 -0.00002 -0.00032 -0.00088 -0.00120 3.13807 D45 -0.01019 0.00012 -0.00026 0.00273 0.00245 -0.00774 D46 0.01322 -0.00025 0.00170 -0.00977 -0.00808 0.00514 D47 -3.13938 0.00001 0.00027 0.00007 0.00031 -3.13907 D48 -3.12053 -0.00038 0.00165 -0.01337 -0.01172 -3.13225 D49 0.01005 -0.00012 0.00022 -0.00353 -0.00332 0.00673 D50 -0.00300 -0.00002 0.00108 -0.00196 -0.00094 -0.00393 D51 3.13677 0.00009 -0.00052 0.00405 0.00343 3.14019 D52 -3.13351 -0.00029 0.00245 -0.01184 -0.00938 3.14029 D53 0.00625 -0.00018 0.00085 -0.00583 -0.00502 0.00123 D54 -0.01442 0.00033 -0.00316 0.01451 0.01146 -0.00295 D55 3.08620 0.00059 -0.00169 0.01715 0.01520 3.10140 D56 3.12898 0.00023 -0.00153 0.00858 0.00716 3.13614 D57 -0.05359 0.00048 -0.00006 0.01121 0.01090 -0.04269 D58 -0.04667 0.00034 0.00179 0.00723 0.00862 -0.03806 D59 3.02173 0.00099 0.00261 0.01508 0.01699 3.03872 D60 3.13183 0.00006 0.00040 0.00494 0.00522 3.13705 D61 -0.08295 0.00071 0.00122 0.01279 0.01359 -0.06936 D62 -0.01540 0.00007 0.00738 -0.05943 -0.05198 -0.06737 D63 2.94117 -0.00008 0.00211 -0.01581 -0.01354 2.92763 D64 3.13835 0.00199 0.01178 -0.03750 -0.02560 3.11275 D65 -0.18827 0.00185 0.00651 0.00612 0.01284 -0.17543 D66 -0.39037 0.00235 -0.00297 0.08356 0.08071 -0.30966 D67 2.84836 0.00025 -0.00949 0.04399 0.03487 2.88324 D68 2.93881 0.00239 0.00284 0.03819 0.04109 2.97989 D69 -0.10564 0.00028 -0.00368 -0.00139 -0.00475 -0.11039 D70 0.78267 -0.00249 -0.00263 -0.04721 -0.04989 0.73278 D71 -1.33429 -0.00072 -0.00417 -0.03200 -0.03623 -1.37052 D72 2.93118 -0.00166 -0.00259 -0.04426 -0.04700 2.88418 D73 -2.46057 -0.00069 0.00419 -0.00703 -0.00258 -2.46315 D74 1.70566 0.00108 0.00265 0.00818 0.01108 1.71674 D75 -0.31206 0.00013 0.00423 -0.00408 0.00031 -0.31175 D76 -0.81067 0.00131 0.00513 -0.00438 0.00084 -0.80983 D77 -2.96385 0.00074 -0.00472 -0.00509 -0.00982 -2.97367 D78 1.29784 0.00126 0.00300 -0.01555 -0.01260 1.28524 D79 1.28523 0.00002 0.00607 -0.01462 -0.00848 1.27675 D80 -0.86795 -0.00056 -0.00378 -0.01533 -0.01914 -0.88709 D81 -2.88945 -0.00004 0.00395 -0.02579 -0.02192 -2.91137 D82 -2.92256 -0.00004 0.00307 -0.00717 -0.00394 -2.92651 D83 1.20745 -0.00061 -0.00678 -0.00787 -0.01461 1.19284 D84 -0.81406 -0.00010 0.00094 -0.01834 -0.01739 -0.83144 Item Value Threshold Converged? Maximum Force 0.022147 0.000450 NO RMS Force 0.003987 0.000300 NO Maximum Displacement 0.541957 0.001800 NO RMS Displacement 0.149214 0.001200 NO Predicted change in Energy=-7.847836D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.268212 -0.043875 -0.075923 2 7 0 -0.186695 -0.074671 1.387123 3 6 0 0.945448 0.141246 2.205666 4 6 0 0.471658 -0.088516 3.595120 5 6 0 1.173437 -0.031950 4.794435 6 6 0 0.466145 -0.303662 5.977007 7 6 0 -0.900515 -0.621292 5.943179 8 6 0 -1.598214 -0.682430 4.725042 9 6 0 -0.888003 -0.412982 3.561068 10 6 0 -1.330555 -0.443374 2.144258 11 8 0 -2.398530 -0.773313 1.674939 12 1 0 -2.652673 -0.927438 4.682422 13 1 0 -1.420333 -0.823969 6.873185 14 1 0 0.982090 -0.272004 6.930766 15 1 0 2.228072 0.217582 4.808648 16 8 0 2.056221 0.485987 1.840907 17 6 0 -0.632490 1.394000 -0.517361 18 7 0 0.104365 1.939745 -1.564715 19 6 0 1.201001 1.398451 -2.251446 20 6 0 1.878825 0.264121 -1.521686 21 6 0 0.887814 -0.709114 -0.873799 22 1 0 1.432079 -1.394578 -0.229826 23 1 0 0.427564 -1.314511 -1.660972 24 1 0 2.509998 0.704124 -0.744301 25 1 0 2.526864 -0.247956 -2.234299 26 8 0 1.564021 1.875925 -3.307967 27 1 0 -0.283073 2.795038 -1.954959 28 8 0 -1.545855 2.005499 -0.003506 29 1 0 -1.177001 -0.613399 -0.297712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.465638 0.000000 3 C 2.590924 1.413641 0.000000 4 C 3.745124 2.304099 1.485883 0.000000 5 C 5.079259 3.668999 2.604553 1.390701 0.000000 6 C 6.102846 4.641732 3.827621 2.391590 1.404480 7 C 6.079704 4.643918 4.237693 2.771297 2.442992 8 C 5.022541 3.674705 3.673679 2.431836 2.847804 9 C 3.707840 2.309182 2.346449 1.398254 2.432265 10 C 2.493466 1.420427 2.350690 2.340704 3.669153 11 O 2.852341 2.337339 3.507176 3.520514 4.799981 12 H 5.395200 4.203244 4.496986 3.412838 3.931102 13 H 7.087032 5.672758 5.321118 3.855675 3.417036 14 H 7.121023 5.668948 4.743278 3.379459 2.158275 15 H 5.491705 4.198017 2.902838 2.156696 1.083847 16 O 3.059081 2.356041 1.218898 2.432726 3.125843 17 C 1.547596 2.445974 3.387353 4.508824 5.788772 18 N 2.508000 3.585517 4.261196 5.556315 6.743091 19 C 2.995296 4.163529 4.638073 6.076623 7.189662 20 C 2.606695 3.583618 3.844404 5.318474 6.362280 21 C 1.554202 2.582413 3.195237 4.530956 5.715681 22 H 2.176941 2.641421 2.920134 4.154325 5.212182 23 H 2.147325 3.347447 4.163931 5.397361 6.623713 24 H 2.953757 3.524435 3.386289 4.859391 5.745067 25 H 3.537328 4.528590 4.729233 6.183156 7.161112 26 O 4.181964 5.377146 5.813080 7.259814 8.333154 27 H 3.404472 4.406136 5.085537 6.299832 7.461072 28 O 2.416102 2.847503 3.816081 4.626593 5.879284 29 H 1.095193 2.027216 3.367668 4.260014 5.638493 6 7 8 9 10 6 C 0.000000 7 C 1.403493 0.000000 8 C 2.443862 1.405126 0.000000 9 C 2.771720 2.391234 1.389906 0.000000 10 C 4.235283 3.827321 2.605616 1.484630 0.000000 11 O 5.189868 4.526039 3.154662 2.443157 1.212308 12 H 3.433959 2.180204 1.083388 2.153175 2.902515 13 H 2.152360 1.084528 2.160138 3.379705 4.745067 14 H 1.084830 2.154421 3.419303 3.856421 5.318679 15 H 2.177417 3.432044 3.931600 3.415259 4.494404 16 O 4.501023 5.176581 4.799826 3.526408 3.525052 17 C 6.801902 6.772873 5.720749 4.468115 3.308694 18 N 7.876632 7.996072 7.023931 5.726584 4.636241 19 C 8.434728 8.697563 7.799811 6.436656 5.396602 20 C 7.651695 8.014542 7.211613 5.826507 4.923394 21 C 6.875736 7.048193 6.126016 4.786362 3.755056 22 H 6.375570 6.644166 5.851542 4.551613 3.764732 23 H 7.704676 7.750320 6.729375 5.460144 4.281313 24 H 7.097109 7.623038 6.979517 5.597369 4.940686 25 H 8.466121 8.874539 8.101695 6.728657 5.838633 26 O 9.600348 9.894126 9.004118 7.644289 6.594276 27 H 8.548647 8.627464 7.644919 6.409672 5.328050 28 O 6.719145 6.532959 5.439381 4.357523 3.264387 29 H 6.493687 6.247018 5.040858 3.874774 2.452694 11 12 13 14 15 11 O 0.000000 12 H 3.022135 0.000000 13 H 5.289726 2.515712 0.000000 14 H 6.269260 4.323904 2.465688 0.000000 15 H 5.675161 5.014846 4.319491 2.509093 0.000000 16 O 4.632299 5.678527 6.255097 5.256897 2.984805 17 C 3.552791 6.042182 7.756304 7.801091 6.158990 18 N 4.911265 7.405992 9.008938 8.822439 6.935109 19 C 5.752363 8.266747 9.750356 9.335489 7.231477 20 C 5.439710 7.774654 9.085276 8.516777 6.340131 21 C 4.159356 6.591989 8.084337 7.817364 5.911452 22 H 4.322923 6.405747 7.675585 7.262006 5.349662 23 H 4.405452 7.062319 8.745696 8.672501 6.888043 24 H 5.668262 7.665801 8.706817 7.886316 5.581349 25 H 6.310123 8.667776 9.942757 9.294370 7.064638 26 O 6.895624 9.459687 10.947678 10.477781 8.310867 27 H 5.512209 7.970362 9.608679 9.484909 7.661300 28 O 3.356491 5.637827 7.437105 7.724095 6.371499 29 H 2.325738 5.203650 7.178114 7.551763 6.193543 16 17 18 19 20 16 O 0.000000 17 C 3.689863 0.000000 18 N 4.185859 1.392028 0.000000 19 C 4.279176 2.523641 1.402573 0.000000 20 C 3.374570 2.931212 2.440958 1.509537 0.000000 21 C 3.187957 2.619440 2.847387 2.537287 1.532660 22 H 2.866010 3.481565 3.829160 3.455627 2.149364 23 H 4.261159 3.125316 3.271682 2.882192 2.148869 24 H 2.633780 3.225316 2.826112 2.113539 1.093759 25 H 4.167431 3.952900 3.332098 2.113968 1.090869 26 O 5.355847 3.583908 2.274554 1.214908 2.426483 27 H 5.021217 2.037569 1.016821 2.059329 3.356646 28 O 4.322699 1.213347 2.272646 3.600966 4.131065 29 H 4.029401 2.091505 3.125018 3.676889 3.406791 21 22 23 24 25 21 C 0.000000 22 H 1.086641 0.000000 23 H 1.094521 1.750326 0.000000 24 H 2.155341 2.414777 3.041662 0.000000 25 H 2.179475 2.555624 2.423490 1.768286 0.000000 26 O 3.614534 4.493168 3.766034 2.973276 2.567236 27 H 3.849541 4.844659 4.180889 3.693082 4.151336 28 O 3.748236 4.525465 4.202861 4.323458 5.161543 29 H 2.145810 2.724362 2.219159 3.940720 4.195538 26 27 28 29 26 O 0.000000 27 H 2.467216 0.000000 28 O 4.539557 2.454823 0.000000 29 H 4.771957 3.893973 2.661060 0.000000 Stoichiometry C13H10N2O4 Framework group C1[X(C13H10N2O4)] Deg. of freedom 81 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 -1.240683 0.591599 0.643388 2 7 0 0.152399 0.251271 0.340744 3 6 0 0.689230 -1.007955 -0.012167 4 6 0 2.154454 -0.789091 -0.126478 5 6 0 3.167344 -1.692770 -0.428914 6 6 0 4.484826 -1.207426 -0.464213 7 6 0 4.763241 0.142919 -0.201825 8 6 0 3.732698 1.045921 0.109539 9 6 0 2.433034 0.554393 0.142887 10 6 0 1.161004 1.241680 0.480088 11 8 0 0.973799 2.375483 0.866270 12 1 0 3.931689 2.090728 0.315719 13 1 0 5.790471 0.488792 -0.238841 14 1 0 5.300737 -1.884627 -0.693440 15 1 0 2.940086 -2.732694 -0.632965 16 8 0 0.067416 -2.035591 -0.219589 17 6 0 -1.934937 1.031091 -0.668066 18 7 0 -3.191982 0.493104 -0.929124 19 6 0 -3.913054 -0.464962 -0.201542 20 6 0 -3.067931 -1.263716 0.760985 21 6 0 -2.049531 -0.405374 1.519376 22 1 0 -1.367921 -1.056652 2.059775 23 1 0 -2.582032 0.186391 2.270531 24 1 0 -2.535886 -2.022236 0.179708 25 1 0 -3.742851 -1.775676 1.448281 26 8 0 -5.098195 -0.633558 -0.408950 27 1 0 -3.697525 0.945254 -1.686695 28 8 0 -1.427404 1.839656 -1.416961 29 1 0 -1.162791 1.524328 1.212067 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9557973 0.2266372 0.2026161 Standard basis: 6-31G(d) (6D, 7F) There are 305 symmetry adapted cartesian basis functions of A symmetry. There are 305 symmetry adapted basis functions of A symmetry. 305 basis functions, 572 primitive gaussians, 305 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1389.7183039191 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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. NBasis= 305 RedAO= T EigKep= 3.85D-04 NBF= 305 NBsUse= 305 1.00D-06 EigRej= -1.00D+00 NBFU= 305 Initial guess from the checkpoint file: "/scratch/webmo-13362/379056/Gau-5613.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999694 0.024269 0.004818 0.000707 Ang= 2.84 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) = -911.864391881 A.U. after 14 cycles NFock= 14 Conv=0.54D-08 -V/T= 2.0093 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 0.000631117 0.003973767 -0.002390839 2 7 0.003827156 -0.006657034 -0.005073774 3 6 -0.002282415 0.007231050 -0.004144525 4 6 -0.001442927 -0.002037937 0.005714462 5 6 -0.003232670 0.000057139 0.000018351 6 6 -0.001918593 -0.000244956 -0.004373617 7 6 0.001833672 0.000775824 -0.004183396 8 6 0.003305544 0.000977371 0.000760385 9 6 0.000485899 -0.000112390 0.006135978 10 6 0.003628481 -0.002334962 -0.001626403 11 8 0.000990882 0.001179385 0.000947069 12 1 -0.001406530 -0.000629280 0.000403966 13 1 -0.000964366 -0.000284349 0.000656217 14 1 0.000503709 0.000296923 0.000695777 15 1 0.001192635 0.000123472 -0.000054294 16 8 -0.004493654 -0.003713737 -0.003449889 17 6 0.005295963 0.000333796 -0.000585799 18 7 -0.004978360 -0.001289995 -0.001555091 19 6 -0.000434652 0.000521815 0.000351438 20 6 -0.000108461 0.000451926 0.000840416 21 6 -0.002956675 0.002079898 0.001852073 22 1 0.001258336 -0.003043909 0.002912651 23 1 -0.000562008 -0.000456873 -0.000517504 24 1 0.001291734 0.001497328 0.001857365 25 1 0.000689296 -0.000836293 -0.000373262 26 8 0.000496192 0.000332747 0.002268175 27 1 0.000514009 0.000070558 -0.000299253 28 8 0.000415167 0.000606545 0.000328265 29 1 -0.001578483 0.001132172 0.002885056 ------------------------------------------------------------------- Cartesian Forces: Max 0.007231050 RMS 0.002455972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009247749 RMS 0.002099640 Search for a local minimum. Step number 4 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.75D-03 DEPred=-7.85D-03 R= 6.05D-01 TightC=F SS= 1.41D+00 RLast= 4.72D-01 DXNew= 1.4270D+00 1.4160D+00 Trust test= 6.05D-01 RLast= 4.72D-01 DXMaxT set to 1.42D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00299 0.00612 0.00848 0.01042 0.01128 Eigenvalues --- 0.01534 0.01599 0.02033 0.02062 0.02277 Eigenvalues --- 0.02343 0.02680 0.02689 0.02716 0.02721 Eigenvalues --- 0.02739 0.02782 0.02815 0.02841 0.02861 Eigenvalues --- 0.03012 0.03626 0.04050 0.04770 0.05070 Eigenvalues --- 0.05656 0.07095 0.08683 0.08956 0.09427 Eigenvalues --- 0.11868 0.15839 0.15979 0.15998 0.16000 Eigenvalues --- 0.16000 0.18421 0.19455 0.21090 0.22000 Eigenvalues --- 0.22375 0.23068 0.23496 0.24546 0.24918 Eigenvalues --- 0.24938 0.24972 0.24977 0.25456 0.26402 Eigenvalues --- 0.27329 0.28137 0.29148 0.30876 0.31187 Eigenvalues --- 0.31506 0.31650 0.32028 0.32135 0.32695 Eigenvalues --- 0.32778 0.33267 0.33745 0.40663 0.44121 Eigenvalues --- 0.44380 0.45273 0.46813 0.48386 0.49182 Eigenvalues --- 0.49612 0.50173 0.51386 0.54274 0.55542 Eigenvalues --- 0.56790 0.58010 0.98525 1.00489 1.00834 Eigenvalues --- 1.03329 RFO step: Lambda=-3.24829773D-03 EMin= 2.99392634D-03 Quartic linear search produced a step of -0.14959. Iteration 1 RMS(Cart)= 0.09615325 RMS(Int)= 0.00265443 Iteration 2 RMS(Cart)= 0.00427873 RMS(Int)= 0.00016840 Iteration 3 RMS(Cart)= 0.00000503 RMS(Int)= 0.00016836 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016836 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76965 -0.00745 -0.00460 -0.00470 -0.00930 2.76036 R2 2.92453 -0.00079 0.00003 -0.00201 -0.00192 2.92261 R3 2.93702 -0.00442 -0.00302 -0.00565 -0.00871 2.92830 R4 2.06961 0.00014 0.00113 -0.00177 -0.00063 2.06898 R5 2.67139 -0.00853 -0.00228 -0.00910 -0.01135 2.66005 R6 2.68422 -0.00147 -0.00091 -0.00092 -0.00182 2.68240 R7 2.80791 0.00297 -0.00528 0.01419 0.00892 2.81683 R8 2.30338 -0.00411 0.00079 -0.00471 -0.00393 2.29945 R9 2.62804 -0.00362 -0.00059 -0.00468 -0.00527 2.62277 R10 2.64232 -0.00214 -0.00004 -0.00211 -0.00218 2.64014 R11 2.65408 -0.00317 -0.00054 -0.00505 -0.00559 2.64849 R12 2.04817 0.00119 -0.00083 0.00616 0.00533 2.05350 R13 2.65222 -0.00203 -0.00071 -0.00264 -0.00336 2.64886 R14 2.05003 0.00086 -0.00032 0.00382 0.00350 2.05353 R15 2.65530 -0.00392 -0.00041 -0.00638 -0.00679 2.64851 R16 2.04946 0.00108 -0.00054 0.00518 0.00464 2.05410 R17 2.62654 -0.00276 -0.00085 -0.00288 -0.00373 2.62281 R18 2.04731 0.00150 -0.00116 0.00803 0.00687 2.05418 R19 2.80554 0.00266 -0.00501 0.01353 0.00850 2.81404 R20 2.29093 -0.00156 0.00068 -0.00207 -0.00139 2.28954 R21 2.63055 -0.00293 0.00026 -0.00543 -0.00507 2.62548 R22 2.29289 0.00013 -0.00020 0.00067 0.00047 2.29336 R23 2.65048 -0.00062 -0.00133 0.00176 0.00048 2.65096 R24 1.92151 -0.00002 -0.00013 0.00034 0.00021 1.92172 R25 2.85261 0.00120 -0.00075 0.00481 0.00402 2.85663 R26 2.29584 -0.00169 0.00011 -0.00176 -0.00165 2.29420 R27 2.89631 0.00057 -0.00004 0.00221 0.00206 2.89837 R28 2.06690 0.00267 0.00066 0.00622 0.00687 2.07378 R29 2.06144 0.00105 -0.00102 0.00648 0.00547 2.06691 R30 2.05345 0.00428 -0.00026 0.01322 0.01296 2.06641 R31 2.06835 0.00086 -0.00048 0.00472 0.00424 2.07258 A1 1.89373 0.00343 0.00475 -0.01034 -0.00560 1.88813 A2 2.05115 -0.00798 -0.01296 -0.01365 -0.02668 2.02448 A3 1.81046 0.00142 0.00760 -0.01271 -0.00489 1.80558 A4 2.01122 0.00235 0.00077 -0.00138 -0.00129 2.00993 A5 1.80294 -0.00101 -0.00057 0.01887 0.01832 1.82127 A6 1.86572 0.00249 0.00250 0.02427 0.02656 1.89228 A7 2.23870 -0.00912 -0.00955 0.00022 -0.00953 2.22917 A8 2.08605 0.00925 0.00820 0.01235 0.02040 2.10645 A9 1.95621 -0.00009 0.00061 -0.00984 -0.00922 1.94699 A10 1.83638 0.00221 -0.00002 0.01029 0.01022 1.84660 A11 2.21398 -0.00646 -0.00305 -0.01308 -0.01636 2.19762 A12 2.23210 0.00428 0.00309 0.00398 0.00685 2.23894 A13 2.26428 0.00075 0.00057 0.00172 0.00225 2.26654 A14 1.89987 -0.00123 -0.00035 -0.00367 -0.00397 1.89590 A15 2.11898 0.00048 -0.00027 0.00204 0.00176 2.12074 A16 2.05345 -0.00124 -0.00004 -0.00511 -0.00514 2.04831 A17 2.10795 0.00056 0.00034 0.00190 0.00224 2.11019 A18 2.12178 0.00068 -0.00031 0.00321 0.00290 2.12467 A19 2.11048 0.00079 0.00015 0.00335 0.00351 2.11399 A20 2.08876 -0.00057 -0.00002 -0.00302 -0.00304 2.08572 A21 2.08393 -0.00022 -0.00014 -0.00032 -0.00046 2.08347 A22 2.11093 0.00049 0.00006 0.00214 0.00220 2.11313 A23 2.08099 0.00030 -0.00009 0.00270 0.00261 2.08360 A24 2.09126 -0.00079 0.00003 -0.00484 -0.00481 2.08645 A25 2.05313 -0.00124 -0.00023 -0.00486 -0.00508 2.04805 A26 2.12613 0.00013 0.00004 -0.00061 -0.00057 2.12555 A27 2.10393 0.00112 0.00018 0.00548 0.00566 2.10958 A28 2.11936 0.00073 0.00030 0.00245 0.00275 2.12212 A29 1.89426 -0.00182 0.00096 -0.00761 -0.00663 1.88763 A30 2.26908 0.00109 -0.00127 0.00524 0.00394 2.27302 A31 1.83726 0.00092 -0.00128 0.01084 0.00954 1.84680 A32 2.18182 -0.00007 0.00292 -0.00812 -0.00532 2.17651 A33 2.26219 -0.00081 -0.00173 -0.00126 -0.00308 2.25911 A34 2.04235 0.00009 -0.00040 0.00240 0.00180 2.04415 A35 2.12308 0.00028 0.00116 -0.00157 -0.00037 2.12271 A36 2.11709 -0.00035 -0.00067 -0.00032 -0.00095 2.11614 A37 2.25359 -0.00146 -0.00054 -0.00448 -0.00567 2.24792 A38 2.00076 0.00134 -0.00080 0.00992 0.00875 2.00951 A39 2.02042 0.00040 0.00058 0.00230 0.00251 2.02293 A40 1.98711 0.00065 -0.00188 0.00752 0.00539 1.99249 A41 2.10336 -0.00030 0.00215 -0.00712 -0.00478 2.09858 A42 2.19145 -0.00040 -0.00076 -0.00053 -0.00111 2.19033 A43 1.97271 -0.00051 -0.00045 -0.00485 -0.00568 1.96703 A44 1.87593 -0.00010 0.00046 -0.00055 -0.00001 1.87592 A45 1.87936 0.00047 -0.00036 0.00423 0.00402 1.88338 A46 1.90512 0.00054 0.00161 -0.00197 -0.00034 1.90478 A47 1.94140 -0.00039 0.00009 -0.00040 -0.00013 1.94127 A48 1.88633 0.00001 -0.00143 0.00396 0.00248 1.88882 A49 2.01104 -0.00202 -0.00001 -0.01582 -0.01638 1.99466 A50 1.91592 -0.00017 -0.00042 -0.00607 -0.00640 1.90953 A51 1.86835 0.00067 0.00060 0.01056 0.01137 1.87972 A52 1.90416 0.00096 -0.00130 0.00247 0.00116 1.90532 A53 1.89558 0.00102 0.00166 0.00976 0.01163 1.90721 A54 1.86285 -0.00037 -0.00052 0.00054 -0.00005 1.86280 D1 -1.59124 0.00217 -0.02377 0.13781 0.11399 -1.47724 D2 1.62813 0.00147 -0.01465 0.09075 0.07587 1.70400 D3 0.72911 0.00162 -0.02974 0.11234 0.08261 0.81172 D4 -2.33471 0.00093 -0.02063 0.06528 0.04449 -2.29022 D5 2.78323 0.00139 -0.02873 0.12618 0.09775 2.88099 D6 -0.28059 0.00069 -0.01962 0.07912 0.05963 -0.22096 D7 2.33683 -0.00425 -0.01211 -0.05728 -0.06935 2.26748 D8 -0.84344 -0.00371 -0.00816 -0.04244 -0.05061 -0.89405 D9 -0.00435 0.00170 0.00113 -0.02619 -0.02504 -0.02939 D10 3.09857 0.00223 0.00508 -0.01135 -0.00630 3.09227 D11 -2.03253 -0.00184 -0.00192 -0.06701 -0.06889 -2.10142 D12 1.07038 -0.00130 0.00203 -0.05217 -0.05015 1.02023 D13 -1.82587 0.00051 0.00069 0.10004 0.10060 -1.72527 D14 0.33177 0.00015 -0.00138 0.08666 0.08522 0.41699 D15 2.34736 0.00000 -0.00188 0.08994 0.08804 2.43540 D16 0.44096 -0.00005 -0.00431 0.06830 0.06389 0.50485 D17 2.59860 -0.00041 -0.00638 0.05492 0.04851 2.64710 D18 -1.66899 -0.00056 -0.00688 0.05821 0.05132 -1.61767 D19 2.43310 0.00161 -0.00293 0.10664 0.10378 2.53689 D20 -1.69245 0.00125 -0.00500 0.09326 0.08840 -1.60404 D21 0.32315 0.00110 -0.00550 0.09654 0.09122 0.41437 D22 -3.08551 -0.00111 0.00561 -0.03898 -0.03275 -3.11826 D23 0.09468 -0.00217 0.00494 -0.07069 -0.06500 0.02968 D24 -0.01694 -0.00006 -0.00233 0.00600 0.00361 -0.01333 D25 -3.11994 -0.00113 -0.00300 -0.02571 -0.02863 3.13462 D26 3.10953 0.00027 -0.00630 0.03650 0.03089 3.14042 D27 0.02889 -0.00028 -0.00488 0.01306 0.00868 0.03757 D28 0.03381 0.00015 0.00229 -0.00361 -0.00127 0.03255 D29 -3.04682 -0.00040 0.00371 -0.02705 -0.02348 -3.07030 D30 3.12207 0.00017 -0.00140 0.00379 0.00232 3.12439 D31 -0.00821 -0.00007 0.00143 -0.00609 -0.00462 -0.01283 D32 -0.05866 0.00092 -0.00088 0.03544 0.03490 -0.02376 D33 3.09425 0.00069 0.00195 0.02556 0.02796 3.12221 D34 -3.13660 -0.00022 0.00253 -0.01047 -0.00790 3.13868 D35 0.00913 -0.00021 0.00140 -0.00822 -0.00677 0.00236 D36 -0.00756 0.00002 -0.00060 0.00045 -0.00022 -0.00778 D37 3.13817 0.00004 -0.00173 0.00270 0.00092 3.13909 D38 3.14033 0.00014 -0.00054 0.00643 0.00587 -3.13699 D39 0.02881 0.00009 -0.00004 0.00380 0.00371 0.03252 D40 0.00893 -0.00008 0.00199 -0.00247 -0.00039 0.00854 D41 -3.10258 -0.00012 0.00249 -0.00509 -0.00255 -3.10513 D42 0.00065 0.00004 -0.00096 0.00177 0.00082 0.00148 D43 3.13803 0.00011 -0.00151 0.00525 0.00376 -3.14140 D44 3.13807 0.00002 0.00018 -0.00050 -0.00032 3.13775 D45 -0.00774 0.00010 -0.00037 0.00298 0.00261 -0.00513 D46 0.00514 -0.00004 0.00121 -0.00203 -0.00081 0.00433 D47 -3.13907 -0.00002 -0.00005 -0.00012 -0.00016 -3.13923 D48 -3.13225 -0.00011 0.00175 -0.00550 -0.00373 -3.13598 D49 0.00673 -0.00010 0.00050 -0.00358 -0.00308 0.00365 D50 -0.00393 -0.00001 0.00014 0.00004 0.00018 -0.00376 D51 3.14019 -0.00008 -0.00051 -0.00175 -0.00228 3.13792 D52 3.14029 -0.00003 0.00140 -0.00190 -0.00049 3.13980 D53 0.00123 -0.00009 0.00075 -0.00369 -0.00294 -0.00171 D54 -0.00295 0.00007 -0.00172 0.00219 0.00043 -0.00252 D55 3.10140 0.00007 -0.00227 0.00519 0.00291 3.10431 D56 3.13614 0.00014 -0.00107 0.00395 0.00285 3.13899 D57 -0.04269 0.00014 -0.00163 0.00694 0.00533 -0.03737 D58 -0.03806 -0.00016 -0.00129 -0.00051 -0.00182 -0.03988 D59 3.03872 0.00046 -0.00254 0.02411 0.02175 3.06047 D60 3.13705 -0.00019 -0.00078 -0.00335 -0.00417 3.13288 D61 -0.06936 0.00043 -0.00203 0.02128 0.01940 -0.04996 D62 -0.06737 -0.00278 0.00778 -0.05163 -0.04392 -0.11129 D63 2.92763 -0.00033 0.00203 0.01576 0.01777 2.94540 D64 3.11275 -0.00333 0.00383 -0.06639 -0.06260 3.05015 D65 -0.17543 -0.00087 -0.00192 0.00101 -0.00091 -0.17634 D66 -0.30966 0.00136 -0.01207 0.07525 0.06309 -0.24657 D67 2.88324 0.00237 -0.00522 0.07779 0.07241 2.95565 D68 2.97989 -0.00118 -0.00615 0.00670 0.00058 2.98047 D69 -0.11039 -0.00018 0.00071 0.00925 0.00990 -0.10050 D70 0.73278 0.00100 0.00746 -0.02018 -0.01285 0.71993 D71 -1.37052 0.00071 0.00542 -0.01436 -0.00894 -1.37946 D72 2.88418 0.00051 0.00703 -0.02085 -0.01388 2.87029 D73 -2.46315 -0.00006 0.00039 -0.02309 -0.02284 -2.48599 D74 1.71674 -0.00035 -0.00166 -0.01727 -0.01893 1.69780 D75 -0.31175 -0.00055 -0.00005 -0.02376 -0.02388 -0.33563 D76 -0.80983 -0.00055 -0.00013 -0.04435 -0.04437 -0.85420 D77 -2.97367 0.00039 0.00147 -0.02665 -0.02507 -2.99874 D78 1.28524 -0.00026 0.00188 -0.03399 -0.03211 1.25313 D79 1.27675 -0.00062 0.00127 -0.04950 -0.04823 1.22852 D80 -0.88709 0.00031 0.00286 -0.03179 -0.02893 -0.91602 D81 -2.91137 -0.00034 0.00328 -0.03914 -0.03597 -2.94733 D82 -2.92651 -0.00051 0.00059 -0.04611 -0.04545 -2.97196 D83 1.19284 0.00042 0.00219 -0.02840 -0.02616 1.16668 D84 -0.83144 -0.00022 0.00260 -0.03575 -0.03319 -0.86464 Item Value Threshold Converged? Maximum Force 0.009248 0.000450 NO RMS Force 0.002100 0.000300 NO Maximum Displacement 0.374527 0.001800 NO RMS Displacement 0.096481 0.001200 NO Predicted change in Energy=-2.454145D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.344825 -0.061349 -0.115191 2 7 0 -0.242838 -0.110582 1.341132 3 6 0 0.884904 0.169887 2.135473 4 6 0 0.457312 -0.063437 3.544238 5 6 0 1.180766 0.047568 4.723472 6 6 0 0.508546 -0.234405 5.920501 7 6 0 -0.840551 -0.614854 5.921547 8 6 0 -1.560380 -0.730779 4.724592 9 6 0 -0.885290 -0.449839 3.544898 10 6 0 -1.348439 -0.520481 2.131392 11 8 0 -2.414962 -0.886743 1.688344 12 1 0 -2.605859 -1.028148 4.711688 13 1 0 -1.334703 -0.824834 6.866667 14 1 0 1.041622 -0.158265 6.864381 15 1 0 2.225372 0.346729 4.711346 16 8 0 1.972181 0.533967 1.728135 17 6 0 -0.649481 1.397488 -0.528579 18 7 0 0.148578 1.954675 -1.520002 19 6 0 1.290828 1.418945 -2.133335 20 6 0 1.877826 0.226273 -1.413546 21 6 0 0.804997 -0.742037 -0.899923 22 1 0 1.277591 -1.499213 -0.268195 23 1 0 0.359813 -1.273165 -1.749985 24 1 0 2.456183 0.606910 -0.562137 25 1 0 2.567566 -0.274306 -2.099105 26 8 0 1.762212 1.950218 -3.117931 27 1 0 -0.182911 2.840089 -1.894575 28 8 0 -1.558970 2.024522 -0.026118 29 1 0 -1.273637 -0.602151 -0.323894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.460719 0.000000 3 C 2.575110 1.407637 0.000000 4 C 3.746311 2.312166 1.490602 0.000000 5 C 5.074638 3.673130 2.607727 1.387913 0.000000 6 C 6.098177 4.642255 3.825119 2.382956 1.401523 7 C 6.082295 4.646693 4.234073 2.764074 2.441292 8 C 5.034800 3.683526 3.673439 2.430979 2.849510 9 C 3.720118 2.320437 2.346088 1.397099 2.430028 10 C 2.503033 1.419466 2.337616 2.337897 3.665848 11 O 2.866963 2.332617 3.493638 3.517404 4.797311 12 H 5.417170 4.217397 4.500844 3.417107 3.936474 13 H 7.092891 5.677487 5.319805 3.850919 3.417887 14 H 7.116603 5.670836 4.742870 3.372500 2.155276 15 H 5.483420 4.202326 2.909167 2.157873 1.086668 16 O 3.020061 2.339128 1.216819 2.439252 3.136075 17 C 1.546581 2.436278 3.310365 4.466221 5.723297 18 N 2.506251 3.550293 4.134022 5.460276 6.609345 19 C 2.989906 4.094326 4.466278 5.926807 6.993468 20 C 2.590102 3.492698 3.685730 5.165406 6.179063 21 C 1.549591 2.553238 3.170429 4.509097 5.690981 22 H 2.173268 2.613414 2.952578 4.155593 5.226725 23 H 2.153500 3.357051 4.177907 5.431551 6.657624 24 H 2.914100 3.379636 3.152302 4.615969 5.466006 25 H 3.530339 4.445268 4.578243 6.028679 6.969533 26 O 4.183594 5.305692 5.615826 7.081107 8.089856 27 H 3.407458 4.379480 4.950908 6.198470 7.311384 28 O 2.415149 2.856614 3.752954 4.601348 5.828645 29 H 1.094858 2.019034 3.362117 4.271867 5.649968 6 7 8 9 10 6 C 0.000000 7 C 1.401716 0.000000 8 C 2.440705 1.401532 0.000000 9 C 2.762731 2.382790 1.387931 0.000000 10 C 4.229372 3.825197 2.610332 1.489127 0.000000 11 O 5.184939 4.524676 3.158075 2.444908 1.211573 12 H 3.433770 2.179652 1.087024 2.157822 2.914920 13 H 2.154392 1.086982 2.155982 3.372942 4.745066 14 H 1.086681 2.154062 3.417145 3.849282 5.314582 15 H 2.178821 3.433528 3.936130 3.416334 4.492254 16 O 4.506501 5.178412 4.801804 3.526137 3.507277 17 C 6.752388 6.759449 5.740651 4.479000 3.352998 18 N 7.764196 7.934576 7.009077 5.701209 4.658340 19 C 8.258923 8.576726 7.731873 6.361617 5.377267 20 C 7.474985 7.867697 7.100278 5.716477 4.851084 21 C 6.845712 7.018295 6.101665 4.764335 3.724949 22 H 6.363264 6.601630 5.794177 4.507651 3.689440 23 H 7.741932 7.792731 6.775063 5.501267 4.306941 24 H 6.820975 7.375590 6.772865 5.399065 4.795963 25 H 8.279810 8.721359 7.988189 6.618746 5.769992 26 O 9.382831 9.750187 8.929308 7.560611 6.583001 27 H 8.426508 8.570932 7.646038 6.395688 5.372178 28 O 6.688770 6.546537 5.491897 4.396414 3.343084 29 H 6.504144 6.260452 5.058259 3.891217 2.457782 11 12 13 14 15 11 O 0.000000 12 H 3.032663 0.000000 13 H 5.290162 2.510201 0.000000 14 H 6.266578 4.323760 2.468044 0.000000 15 H 5.673860 5.023055 4.323436 2.508354 0.000000 16 O 4.611618 5.683329 6.259898 5.265562 2.999786 17 C 3.639970 6.096845 7.752284 7.741838 6.068418 18 N 4.993883 7.437614 8.958906 8.692521 6.762268 19 C 5.801233 8.247834 9.639916 9.138303 6.990900 20 C 5.411890 7.693860 8.943550 8.328936 6.135928 21 C 4.133788 6.573125 8.056370 7.789814 5.889756 22 H 4.223518 6.332639 7.627917 7.261367 5.394592 23 H 4.435178 7.113962 8.793127 8.712931 6.917599 24 H 5.569894 7.490722 8.462141 7.598660 5.284941 25 H 6.288516 8.586006 9.793664 9.093187 6.847265 26 O 6.971184 9.447415 10.815914 10.227977 8.005204 27 H 5.631042 8.029735 9.566485 9.338571 7.460219 28 O 3.485335 5.732501 7.461877 7.681576 6.291248 29 H 2.330819 5.226220 7.194267 7.564969 6.204602 16 17 18 19 20 16 O 0.000000 17 C 3.565324 0.000000 18 N 3.986770 1.389343 0.000000 19 C 4.019749 2.518035 1.402825 0.000000 20 C 3.158123 2.922703 2.447244 1.511665 0.000000 21 C 3.145981 2.613613 2.843877 2.535188 1.533751 22 H 2.932850 3.488879 3.843309 3.463317 2.156249 23 H 4.238252 3.105301 3.242909 2.874231 2.160062 24 H 2.341992 3.204885 2.838841 2.118045 1.097397 25 H 3.956711 3.951056 3.339943 2.120927 1.093761 26 O 5.053139 3.581413 2.270950 1.214036 2.426991 27 H 4.804856 2.040767 1.016930 2.061204 3.363043 28 O 4.215232 1.213594 2.269865 3.595614 4.119493 29 H 4.004612 2.104762 3.160811 3.733013 3.435890 21 22 23 24 25 21 C 0.000000 22 H 1.093499 0.000000 23 H 1.096764 1.757588 0.000000 24 H 2.158743 2.431303 3.056212 0.000000 25 H 2.182535 2.552776 2.448219 1.775168 0.000000 26 O 3.617189 4.500492 3.772028 2.969538 2.575871 27 H 3.846676 4.858777 4.151422 3.705036 4.160098 28 O 3.742423 4.530053 4.186668 4.291666 5.158507 29 H 2.161503 2.704918 2.269835 3.928122 4.244254 26 27 28 29 26 O 0.000000 27 H 2.464138 0.000000 28 O 4.538181 2.459638 0.000000 29 H 4.851557 3.937732 2.658853 0.000000 Stoichiometry C13H10N2O4 Framework group C1[X(C13H10N2O4)] Deg. of freedom 81 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 -1.246062 0.732853 0.628007 2 7 0 0.135141 0.339267 0.361419 3 6 0 0.617053 -0.940930 0.029305 4 6 0 2.094730 -0.796642 -0.103153 5 6 0 3.058724 -1.750378 -0.398797 6 6 0 4.391364 -1.321062 -0.462233 7 6 0 4.732448 0.019161 -0.233603 8 6 0 3.752069 0.973248 0.071138 9 6 0 2.435671 0.537654 0.132006 10 6 0 1.190637 1.282399 0.467782 11 8 0 1.052815 2.436129 0.811032 12 1 0 4.003925 2.014791 0.253837 13 1 0 5.774856 0.321628 -0.292158 14 1 0 5.174493 -2.038769 -0.691320 15 1 0 2.782741 -2.786071 -0.577738 16 8 0 -0.059076 -1.941537 -0.119970 17 6 0 -1.932765 1.030722 -0.725369 18 7 0 -3.158462 0.420657 -0.961507 19 6 0 -3.825916 -0.539821 -0.186971 20 6 0 -2.962920 -1.191409 0.869343 21 6 0 -2.043637 -0.191741 1.582068 22 1 0 -1.347612 -0.738685 2.224050 23 1 0 -2.644749 0.447185 2.240345 24 1 0 -2.349123 -1.952085 0.370441 25 1 0 -3.624079 -1.696949 1.578999 26 8 0 -4.978591 -0.830518 -0.433389 27 1 0 -3.666073 0.769902 -1.770523 28 8 0 -1.435814 1.781045 -1.539534 29 1 0 -1.144179 1.714308 1.102434 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9324765 0.2319586 0.2075734 Standard basis: 6-31G(d) (6D, 7F) There are 305 symmetry adapted cartesian basis functions of A symmetry. There are 305 symmetry adapted basis functions of A symmetry. 305 basis functions, 572 primitive gaussians, 305 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1395.3432345213 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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. NBasis= 305 RedAO= T EigKep= 3.82D-04 NBF= 305 NBsUse= 305 1.00D-06 EigRej= -1.00D+00 NBFU= 305 Initial guess from the checkpoint file: "/scratch/webmo-13362/379056/Gau-5613.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999602 0.027948 -0.001347 0.003719 Ang= 3.23 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) = -911.867115759 A.U. after 14 cycles NFock= 14 Conv=0.35D-08 -V/T= 2.0092 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 0.001215325 0.002898031 -0.000868634 2 7 0.001390994 -0.006089665 0.003475758 3 6 -0.002353900 0.002347506 -0.003021236 4 6 -0.001115105 -0.000431896 0.000784926 5 6 0.000028975 0.000854548 -0.000222499 6 6 -0.000039767 -0.000135946 -0.000134229 7 6 0.000085294 0.000159379 -0.000123421 8 6 -0.000407561 -0.000270067 -0.000421052 9 6 0.001133148 -0.000220982 0.000062219 10 6 0.000865484 0.000235881 -0.001676049 11 8 -0.000467737 -0.000109410 0.000593432 12 1 0.001083956 0.000132111 0.000090813 13 1 0.000281182 0.000134918 -0.000447713 14 1 -0.000247078 0.000041218 -0.000226464 15 1 -0.000728703 -0.000313331 0.000064718 16 8 0.000263485 -0.000293115 -0.000076998 17 6 0.004214913 0.001346375 -0.000095799 18 7 -0.003618409 -0.002868375 -0.002069002 19 6 0.001112379 0.000462944 0.001371331 20 6 0.001027734 -0.000354978 -0.000961557 21 6 -0.000497872 0.000521950 0.002396312 22 1 -0.001048609 -0.000694903 0.000048554 23 1 -0.000114495 0.000709374 0.000205952 24 1 -0.000653902 0.000174612 -0.000712276 25 1 -0.000604176 0.000543705 0.000195038 26 8 0.000640263 0.000354602 0.000287279 27 1 0.000695564 -0.000045077 0.000192287 28 8 -0.001120083 -0.000026686 0.000354803 29 1 -0.001021299 0.000937277 0.000933506 ------------------------------------------------------------------- Cartesian Forces: Max 0.006089665 RMS 0.001352699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003214790 RMS 0.000688870 Search for a local minimum. Step number 5 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -2.72D-03 DEPred=-2.45D-03 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 4.03D-01 DXNew= 2.3815D+00 1.2085D+00 Trust test= 1.11D+00 RLast= 4.03D-01 DXMaxT set to 1.42D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00354 0.00613 0.00841 0.00885 0.01070 Eigenvalues --- 0.01447 0.01586 0.02021 0.02063 0.02314 Eigenvalues --- 0.02338 0.02678 0.02691 0.02715 0.02726 Eigenvalues --- 0.02735 0.02782 0.02814 0.02841 0.02859 Eigenvalues --- 0.03119 0.03891 0.04226 0.04730 0.05172 Eigenvalues --- 0.05702 0.07090 0.08525 0.08853 0.09384 Eigenvalues --- 0.11784 0.15910 0.15973 0.15999 0.16000 Eigenvalues --- 0.16007 0.17794 0.19403 0.20940 0.22002 Eigenvalues --- 0.22435 0.23092 0.23524 0.24540 0.24925 Eigenvalues --- 0.24953 0.24969 0.25000 0.26131 0.26795 Eigenvalues --- 0.27283 0.28132 0.29149 0.30498 0.31210 Eigenvalues --- 0.31420 0.31733 0.32050 0.32221 0.32641 Eigenvalues --- 0.32777 0.33190 0.33380 0.40532 0.43109 Eigenvalues --- 0.44378 0.45396 0.45948 0.47127 0.49154 Eigenvalues --- 0.49644 0.50110 0.50814 0.54317 0.55251 Eigenvalues --- 0.56706 0.57384 0.98538 1.00479 1.00840 Eigenvalues --- 1.03552 RFO step: Lambda=-1.55171639D-03 EMin= 3.53550620D-03 Quartic linear search produced a step of 0.36925. Iteration 1 RMS(Cart)= 0.08819768 RMS(Int)= 0.00206990 Iteration 2 RMS(Cart)= 0.00489736 RMS(Int)= 0.00026318 Iteration 3 RMS(Cart)= 0.00001180 RMS(Int)= 0.00026314 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026314 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76036 -0.00116 -0.00343 -0.00188 -0.00531 2.75504 R2 2.92261 -0.00032 -0.00071 -0.00270 -0.00334 2.91927 R3 2.92830 -0.00201 -0.00322 -0.00961 -0.01277 2.91554 R4 2.06898 0.00023 -0.00023 0.00031 0.00008 2.06906 R5 2.66005 -0.00321 -0.00419 -0.00802 -0.01209 2.64796 R6 2.68240 -0.00134 -0.00067 -0.00325 -0.00382 2.67858 R7 2.81683 -0.00010 0.00329 0.00291 0.00617 2.82300 R8 2.29945 0.00017 -0.00145 -0.00009 -0.00154 2.29791 R9 2.62277 -0.00067 -0.00195 -0.00067 -0.00261 2.62016 R10 2.64014 -0.00119 -0.00081 -0.00235 -0.00329 2.63684 R11 2.64849 -0.00061 -0.00206 -0.00051 -0.00258 2.64591 R12 2.05350 -0.00079 0.00197 -0.00346 -0.00149 2.05202 R13 2.64886 -0.00068 -0.00124 -0.00078 -0.00202 2.64684 R14 2.05353 -0.00031 0.00129 -0.00155 -0.00026 2.05327 R15 2.64851 -0.00052 -0.00251 -0.00029 -0.00279 2.64572 R16 2.05410 -0.00054 0.00171 -0.00253 -0.00081 2.05328 R17 2.62281 -0.00084 -0.00138 -0.00095 -0.00233 2.62048 R18 2.05418 -0.00108 0.00254 -0.00474 -0.00220 2.05198 R19 2.81404 -0.00034 0.00314 0.00246 0.00555 2.81959 R20 2.28954 0.00023 -0.00051 -0.00011 -0.00062 2.28892 R21 2.62548 -0.00105 -0.00187 -0.00279 -0.00466 2.62081 R22 2.29336 0.00097 0.00017 0.00137 0.00154 2.29490 R23 2.65096 -0.00002 0.00018 0.00100 0.00111 2.65206 R24 1.92172 -0.00034 0.00008 -0.00101 -0.00093 1.92079 R25 2.85663 -0.00088 0.00148 -0.00336 -0.00196 2.85468 R26 2.29420 0.00017 -0.00061 0.00028 -0.00033 2.29387 R27 2.89837 0.00033 0.00076 0.00263 0.00342 2.90179 R28 2.07378 -0.00084 0.00254 -0.00428 -0.00174 2.07204 R29 2.06691 -0.00075 0.00202 -0.00341 -0.00139 2.06552 R30 2.06641 0.00006 0.00479 -0.00051 0.00427 2.07069 R31 2.07258 -0.00046 0.00156 -0.00235 -0.00078 2.07180 A1 1.88813 0.00203 -0.00207 0.01640 0.01428 1.90241 A2 2.02448 -0.00196 -0.00985 -0.00884 -0.01864 2.00583 A3 1.80558 -0.00020 -0.00180 -0.00830 -0.01003 1.79554 A4 2.00993 -0.00016 -0.00048 -0.00150 -0.00239 2.00754 A5 1.82127 -0.00039 0.00677 -0.00173 0.00504 1.82631 A6 1.89228 0.00079 0.00981 0.00344 0.01319 1.90547 A7 2.22917 -0.00286 -0.00352 -0.01271 -0.01697 2.21220 A8 2.10645 0.00137 0.00753 0.00422 0.01097 2.11743 A9 1.94699 0.00150 -0.00340 0.01001 0.00629 1.95328 A10 1.84660 -0.00043 0.00377 -0.00498 -0.00107 1.84553 A11 2.19762 0.00022 -0.00604 0.00347 -0.00273 2.19489 A12 2.23894 0.00020 0.00253 0.00143 0.00380 2.24275 A13 2.26654 -0.00009 0.00083 -0.00180 -0.00095 2.26558 A14 1.89590 -0.00021 -0.00147 0.00036 -0.00115 1.89475 A15 2.12074 0.00029 0.00065 0.00146 0.00212 2.12286 A16 2.04831 -0.00012 -0.00190 0.00001 -0.00190 2.04641 A17 2.11019 0.00013 0.00083 0.00034 0.00117 2.11136 A18 2.12467 0.00000 0.00107 -0.00033 0.00074 2.12541 A19 2.11399 -0.00016 0.00130 -0.00118 0.00011 2.11410 A20 2.08572 0.00016 -0.00112 0.00141 0.00029 2.08601 A21 2.08347 -0.00001 -0.00017 -0.00023 -0.00040 2.08307 A22 2.11313 0.00009 0.00081 0.00048 0.00128 2.11441 A23 2.08360 -0.00009 0.00096 -0.00101 -0.00005 2.08356 A24 2.08645 0.00001 -0.00177 0.00054 -0.00123 2.08522 A25 2.04805 -0.00005 -0.00188 0.00053 -0.00136 2.04669 A26 2.12555 -0.00007 -0.00021 -0.00069 -0.00090 2.12465 A27 2.10958 0.00012 0.00209 0.00017 0.00226 2.11184 A28 2.12212 -0.00004 0.00102 -0.00123 -0.00021 2.12190 A29 1.88763 0.00015 -0.00245 0.00238 -0.00016 1.88748 A30 2.27302 -0.00010 0.00146 -0.00082 0.00064 2.27367 A31 1.84680 -0.00100 0.00352 -0.00694 -0.00330 1.84350 A32 2.17651 0.00132 -0.00196 0.00657 0.00449 2.18100 A33 2.25911 -0.00032 -0.00114 0.00021 -0.00103 2.25808 A34 2.04415 -0.00011 0.00067 -0.00308 -0.00339 2.04076 A35 2.12271 -0.00051 -0.00014 -0.00254 -0.00303 2.11968 A36 2.11614 0.00061 -0.00035 0.00442 0.00369 2.11983 A37 2.24792 0.00027 -0.00209 0.00386 -0.00005 2.24786 A38 2.00951 0.00029 0.00323 0.00411 0.00634 2.01586 A39 2.02293 -0.00048 0.00093 -0.00341 -0.00348 2.01945 A40 1.99249 -0.00012 0.00199 0.00142 0.00278 1.99527 A41 2.09858 0.00033 -0.00176 0.00051 -0.00095 2.09763 A42 2.19033 -0.00020 -0.00041 -0.00132 -0.00143 2.18891 A43 1.96703 -0.00041 -0.00210 0.00055 -0.00209 1.96495 A44 1.87592 0.00006 0.00000 -0.00434 -0.00423 1.87169 A45 1.88338 -0.00029 0.00148 -0.00438 -0.00267 1.88070 A46 1.90478 -0.00006 -0.00013 -0.00006 -0.00008 1.90470 A47 1.94127 0.00061 -0.00005 0.00415 0.00427 1.94554 A48 1.88882 0.00008 0.00092 0.00394 0.00478 1.89359 A49 1.99466 0.00053 -0.00605 0.00637 -0.00005 1.99461 A50 1.90953 -0.00083 -0.00236 -0.00429 -0.00656 1.90297 A51 1.87972 -0.00016 0.00420 -0.00909 -0.00481 1.87492 A52 1.90532 0.00079 0.00043 0.01374 0.01422 1.91954 A53 1.90721 -0.00039 0.00429 -0.00550 -0.00110 1.90611 A54 1.86280 0.00002 -0.00002 -0.00215 -0.00227 1.86053 D1 -1.47724 0.00175 0.04209 0.12337 0.16545 -1.31179 D2 1.70400 0.00094 0.02801 0.07032 0.09843 1.80243 D3 0.81172 0.00173 0.03050 0.12896 0.15926 0.97098 D4 -2.29022 0.00092 0.01643 0.07591 0.09224 -2.19799 D5 2.88099 0.00152 0.03609 0.12277 0.15892 3.03991 D6 -0.22096 0.00070 0.02202 0.06972 0.09190 -0.12906 D7 2.26748 -0.00037 -0.02561 0.04867 0.02294 2.29042 D8 -0.89405 -0.00089 -0.01869 -0.01922 -0.03787 -0.93192 D9 -0.02939 0.00064 -0.00924 0.04724 0.03796 0.00857 D10 3.09227 0.00012 -0.00232 -0.02065 -0.02285 3.06942 D11 -2.10142 0.00002 -0.02544 0.04498 0.01953 -2.08189 D12 1.02023 -0.00050 -0.01852 -0.02290 -0.04128 0.97895 D13 -1.72527 -0.00088 0.03715 -0.02973 0.00728 -1.71799 D14 0.41699 -0.00011 0.03147 -0.01054 0.02081 0.43780 D15 2.43540 -0.00060 0.03251 -0.02027 0.01218 2.44758 D16 0.50485 0.00006 0.02359 -0.01557 0.00799 0.51284 D17 2.64710 0.00083 0.01791 0.00362 0.02152 2.66863 D18 -1.61767 0.00033 0.01895 -0.00611 0.01289 -1.60478 D19 2.53689 0.00001 0.03832 -0.01628 0.02209 2.55897 D20 -1.60404 0.00078 0.03264 0.00291 0.03562 -1.56842 D21 0.41437 0.00028 0.03368 -0.00682 0.02699 0.44136 D22 -3.11826 -0.00079 -0.01209 -0.04567 -0.05716 3.10776 D23 0.02968 -0.00062 -0.02400 -0.03463 -0.05809 -0.02841 D24 -0.01333 -0.00003 0.00133 0.00332 0.00470 -0.00863 D25 3.13462 0.00015 -0.01057 0.01436 0.00378 3.13839 D26 3.14042 0.00041 0.01141 0.03083 0.04302 -3.09974 D27 0.03757 0.00047 0.00321 0.03493 0.03875 0.07632 D28 0.03255 -0.00019 -0.00047 -0.01381 -0.01433 0.01821 D29 -3.07030 -0.00013 -0.00867 -0.00971 -0.01861 -3.08891 D30 3.12439 0.00032 0.00086 0.01259 0.01340 3.13779 D31 -0.01283 0.00024 -0.00171 0.00923 0.00755 -0.00527 D32 -0.02376 0.00014 0.01289 0.00121 0.01432 -0.00944 D33 3.12221 0.00006 0.01032 -0.00215 0.00848 3.13069 D34 3.13868 0.00005 -0.00292 0.00319 0.00031 3.13899 D35 0.00236 -0.00004 -0.00250 -0.00149 -0.00395 -0.00159 D36 -0.00778 0.00014 -0.00008 0.00693 0.00681 -0.00097 D37 3.13909 0.00005 0.00034 0.00224 0.00255 -3.14155 D38 -3.13699 -0.00014 0.00217 -0.00673 -0.00458 -3.14157 D39 0.03252 -0.00036 0.00137 -0.01760 -0.01629 0.01624 D40 0.00854 -0.00021 -0.00014 -0.00975 -0.00984 -0.00130 D41 -3.10513 -0.00043 -0.00094 -0.02062 -0.02155 -3.12668 D42 0.00148 -0.00001 0.00030 -0.00110 -0.00079 0.00069 D43 -3.14140 0.00000 0.00139 -0.00070 0.00070 -3.14070 D44 3.13775 0.00008 -0.00012 0.00363 0.00351 3.14126 D45 -0.00513 0.00009 0.00096 0.00403 0.00500 -0.00013 D46 0.00433 -0.00005 -0.00030 -0.00219 -0.00248 0.00185 D47 -3.13923 0.00000 -0.00006 0.00036 0.00031 -3.13892 D48 -3.13598 -0.00006 -0.00138 -0.00259 -0.00396 -3.13994 D49 0.00365 -0.00001 -0.00114 -0.00004 -0.00118 0.00247 D50 -0.00376 -0.00002 0.00006 -0.00030 -0.00024 -0.00399 D51 3.13792 0.00007 -0.00084 0.00421 0.00336 3.14128 D52 3.13980 -0.00007 -0.00018 -0.00285 -0.00302 3.13678 D53 -0.00171 0.00002 -0.00109 0.00166 0.00058 -0.00113 D54 -0.00252 0.00015 0.00016 0.00614 0.00625 0.00373 D55 3.10431 0.00042 0.00107 0.01972 0.02082 3.12513 D56 3.13899 0.00006 0.00105 0.00167 0.00268 -3.14151 D57 -0.03737 0.00033 0.00197 0.01525 0.01725 -0.02012 D58 -0.03988 0.00036 -0.00067 0.01948 0.01884 -0.02103 D59 3.06047 0.00034 0.00803 0.01530 0.02354 3.08401 D60 3.13288 0.00012 -0.00154 0.00735 0.00579 3.13867 D61 -0.04996 0.00010 0.00716 0.00317 0.01049 -0.03947 D62 -0.11129 -0.00132 -0.01622 -0.08023 -0.09652 -0.20781 D63 2.94540 -0.00011 0.00656 -0.01214 -0.00543 2.93996 D64 3.05015 -0.00079 -0.02311 -0.01253 -0.03562 3.01453 D65 -0.17634 0.00042 -0.00034 0.05556 0.05547 -0.12087 D66 -0.24657 0.00105 0.02330 0.06940 0.09266 -0.15390 D67 2.95565 0.00091 0.02674 0.05896 0.08560 3.04124 D68 2.98047 -0.00020 0.00021 0.00057 0.00102 2.98149 D69 -0.10050 -0.00034 0.00365 -0.00987 -0.00605 -0.10655 D70 0.71993 -0.00065 -0.00474 -0.03062 -0.03544 0.68449 D71 -1.37946 -0.00037 -0.00330 -0.02799 -0.03127 -1.41073 D72 2.87029 -0.00034 -0.00513 -0.02810 -0.03330 2.83699 D73 -2.48599 -0.00047 -0.00844 -0.01946 -0.02792 -2.51391 D74 1.69780 -0.00019 -0.00699 -0.01683 -0.02374 1.67406 D75 -0.33563 -0.00017 -0.00882 -0.01694 -0.02577 -0.36141 D76 -0.85420 -0.00018 -0.01638 0.00590 -0.01036 -0.86455 D77 -2.99874 -0.00007 -0.00926 -0.00347 -0.01265 -3.01139 D78 1.25313 -0.00032 -0.01186 -0.00553 -0.01737 1.23576 D79 1.22852 -0.00040 -0.01781 0.00076 -0.01703 1.21150 D80 -0.91602 -0.00029 -0.01068 -0.00861 -0.01932 -0.93534 D81 -2.94733 -0.00054 -0.01328 -0.01067 -0.02404 -2.97137 D82 -2.97196 0.00004 -0.01678 0.00816 -0.00851 -2.98047 D83 1.16668 0.00015 -0.00966 -0.00121 -0.01080 1.15588 D84 -0.86464 -0.00010 -0.01226 -0.00327 -0.01552 -0.88016 Item Value Threshold Converged? Maximum Force 0.003215 0.000450 NO RMS Force 0.000689 0.000300 NO Maximum Displacement 0.352153 0.001800 NO RMS Displacement 0.087589 0.001200 NO Predicted change in Energy=-1.247108D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.380818 -0.025818 -0.118247 2 7 0 -0.265832 -0.129969 1.331382 3 6 0 0.840539 0.229317 2.112616 4 6 0 0.436829 -0.025044 3.528229 5 6 0 1.153236 0.154884 4.701622 6 6 0 0.509460 -0.169406 5.901968 7 6 0 -0.803946 -0.655924 5.910735 8 6 0 -1.517185 -0.836687 4.719616 9 6 0 -0.871510 -0.510021 3.536686 10 6 0 -1.341407 -0.603872 2.123660 11 8 0 -2.390544 -1.025268 1.689091 12 1 0 -2.535574 -1.213455 4.715290 13 1 0 -1.277037 -0.896272 6.858896 14 1 0 1.036438 -0.041809 6.843559 15 1 0 2.170949 0.533080 4.682592 16 8 0 1.896375 0.662396 1.692716 17 6 0 -0.593321 1.455724 -0.500764 18 7 0 0.211378 1.965816 -1.508578 19 6 0 1.355456 1.399534 -2.091649 20 6 0 1.862117 0.160502 -1.391582 21 6 0 0.724538 -0.752700 -0.912080 22 1 0 1.129844 -1.564991 -0.298404 23 1 0 0.249355 -1.223509 -1.780711 24 1 0 2.445845 0.492691 -0.524879 25 1 0 2.530955 -0.361684 -2.080555 26 8 0 1.885919 1.937148 -3.041936 27 1 0 -0.063142 2.875486 -1.869529 28 8 0 -1.481438 2.117576 -0.002774 29 1 0 -1.344025 -0.505041 -0.321677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.457907 0.000000 3 C 2.556082 1.401238 0.000000 4 C 3.737022 2.308869 1.493868 0.000000 5 C 5.061336 3.667890 2.608884 1.386530 0.000000 6 C 6.087380 4.636042 3.824629 2.379234 1.400158 7 C 6.076569 4.640762 4.232457 2.759323 2.439246 8 C 5.035251 3.680417 3.673102 2.428238 2.848629 9 C 3.719377 2.318330 2.346424 1.395358 2.428738 10 C 2.506596 1.417445 2.335640 2.338798 3.666721 11 O 2.881731 2.333221 3.491884 3.518084 4.798592 12 H 5.423701 4.216220 4.500405 3.414179 3.934446 13 H 7.088118 5.671258 5.317730 3.845741 3.415404 14 H 7.104619 5.664608 4.742754 3.369158 2.154118 15 H 5.465523 4.196206 2.909818 2.156671 1.085880 16 O 2.989788 2.330996 1.216003 2.443758 3.140596 17 C 1.544811 2.445083 3.223319 4.414370 5.639812 18 N 2.500064 3.561659 4.065011 5.420680 6.537061 19 C 2.990082 4.084739 4.394359 5.869951 6.909311 20 C 2.585895 3.468007 3.650720 5.125467 6.134304 21 C 1.542836 2.530168 3.182231 4.508725 5.702732 22 H 2.164166 2.581357 3.019314 4.182682 5.287607 23 H 2.143681 3.338618 4.197403 5.445760 6.688618 24 H 2.902452 3.344637 3.098831 4.553227 5.394559 25 H 3.527306 4.417807 4.559547 5.996428 6.939948 26 O 4.187994 5.294234 5.529820 7.008361 7.979724 27 H 3.403743 4.395415 4.865832 6.148076 7.215351 28 O 2.412226 2.882556 3.664965 4.553960 5.738032 29 H 1.094900 2.008926 3.352221 4.268913 5.648483 6 7 8 9 10 6 C 0.000000 7 C 1.400646 0.000000 8 C 2.439366 1.400053 0.000000 9 C 2.760009 2.379487 1.386698 0.000000 10 C 4.229666 3.825377 2.612296 1.492064 0.000000 11 O 5.185639 4.525040 3.159494 2.446744 1.211245 12 H 3.430812 2.176802 1.085859 2.157090 2.917905 13 H 2.153048 1.086551 2.153541 3.369083 4.744692 14 H 1.086546 2.152745 3.415253 3.846413 5.314838 15 H 2.177364 3.431044 3.934459 3.414340 4.491930 16 O 4.509238 5.178936 4.802266 3.526467 3.503195 17 C 6.697175 6.753572 5.775902 4.499172 3.418943 18 N 7.717785 7.934141 7.045023 5.723382 4.712493 19 C 8.189945 8.539676 7.723087 6.346962 5.390318 20 C 7.425254 7.816538 7.054134 5.675398 4.817028 21 C 6.842349 6.992598 6.062044 4.732630 3.675051 22 H 6.385698 6.566533 5.719940 4.452673 3.591270 23 H 7.759017 7.783953 6.747188 5.480886 4.261289 24 H 6.744800 7.300519 6.706532 5.339156 4.749788 25 H 8.236752 8.664228 7.928139 6.569031 5.720950 26 O 9.291159 9.701016 8.917229 7.541241 6.599682 27 H 8.366326 8.576255 7.701383 6.429796 5.448435 28 O 6.637766 6.566649 5.570450 4.450175 3.456531 29 H 6.502447 6.257588 5.055157 3.887192 2.447335 11 12 13 14 15 11 O 0.000000 12 H 3.035511 0.000000 13 H 5.289936 2.505907 0.000000 14 H 6.267371 4.319902 2.466274 0.000000 15 H 5.674216 5.020241 4.320644 2.507468 0.000000 16 O 4.607158 5.683040 6.260144 5.269401 3.005240 17 C 3.765740 6.172850 7.756542 7.670581 5.946397 18 N 5.093296 7.509330 8.967806 8.629570 6.650055 19 C 5.848605 8.264517 9.607965 9.056334 6.877944 20 C 5.383468 7.649923 8.890526 8.278903 6.093421 21 C 4.067447 6.519810 8.025895 7.794395 5.919940 22 H 4.078550 6.220610 7.580713 7.303181 5.504191 23 H 4.364389 7.067811 8.779508 8.740363 6.967956 24 H 5.531413 7.428650 8.385058 7.521037 5.214878 25 H 6.234720 8.519316 9.731412 9.054044 6.831571 26 O 7.031833 9.468393 10.773070 10.117357 7.856270 27 H 5.770308 8.135859 9.585672 9.254058 7.308099 28 O 3.683252 5.870868 7.497171 7.607557 6.148432 29 H 2.325732 5.224239 7.191535 7.564509 6.202858 16 17 18 19 20 16 O 0.000000 17 C 3.411644 0.000000 18 N 3.845309 1.386875 0.000000 19 C 3.893249 2.516307 1.403411 0.000000 20 C 3.125055 2.915533 2.449038 1.510629 0.000000 21 C 3.187579 2.604433 2.830101 2.534078 1.535560 22 H 3.084377 3.483528 3.843787 3.472037 2.169928 23 H 4.281823 3.086528 3.201140 2.863651 2.160534 24 H 2.290949 3.188188 2.851421 2.113311 1.096477 25 H 3.960935 3.944593 3.335394 2.117502 1.093027 26 O 4.903268 3.582731 2.270705 1.213864 2.425017 27 H 4.628938 2.042139 1.016438 2.059172 3.362468 28 O 4.049920 1.214411 2.270705 3.595406 4.115615 29 H 3.990098 2.107185 3.151689 3.747987 3.444850 21 22 23 24 25 21 C 0.000000 22 H 1.095760 0.000000 23 H 1.096349 1.757585 0.000000 24 H 2.159587 2.452999 3.057290 0.000000 25 H 2.186634 2.566539 2.457305 1.776887 0.000000 26 O 3.622205 4.512605 3.776081 2.955596 2.573899 27 H 3.834172 4.858960 4.111849 3.712252 4.153690 28 O 3.732512 4.524101 4.161677 4.282102 5.153950 29 H 2.165379 2.691480 2.276804 3.924267 4.257896 26 27 28 29 26 O 0.000000 27 H 2.460459 0.000000 28 O 4.539621 2.463892 0.000000 29 H 4.878180 3.932489 2.645506 0.000000 Stoichiometry C13H10N2O4 Framework group C1[X(C13H10N2O4)] Deg. of freedom 81 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 -1.240586 0.837187 0.527041 2 7 0 0.140146 0.404825 0.347779 3 6 0 0.580703 -0.891301 0.048722 4 6 0 2.066207 -0.795552 -0.076794 5 6 0 2.998699 -1.782284 -0.358373 6 6 0 4.343172 -1.395800 -0.417213 7 6 0 4.724496 -0.065860 -0.198898 8 6 0 3.774749 0.922046 0.087758 9 6 0 2.445880 0.529367 0.141058 10 6 0 1.216920 1.322382 0.436082 11 8 0 1.109844 2.491633 0.733575 12 1 0 4.059735 1.955770 0.258894 13 1 0 5.775790 0.203122 -0.253892 14 1 0 5.104822 -2.139155 -0.636057 15 1 0 2.691298 -2.810139 -0.526160 16 8 0 -0.128414 -1.870529 -0.081386 17 6 0 -1.923563 0.925372 -0.855785 18 7 0 -3.161480 0.313587 -0.985019 19 6 0 -3.799509 -0.574427 -0.105296 20 6 0 -2.930791 -1.053034 1.034119 21 6 0 -2.032315 0.057550 1.597402 22 1 0 -1.329932 -0.362515 2.326026 23 1 0 -2.651121 0.781634 2.140322 24 1 0 -2.301113 -1.861994 0.645080 25 1 0 -3.588087 -1.465014 1.804146 26 8 0 -4.936302 -0.939310 -0.324446 27 1 0 -3.672737 0.535655 -1.834989 28 8 0 -1.439266 1.573426 -1.761476 29 1 0 -1.130576 1.878120 0.848232 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9275734 0.2326737 0.2102013 Standard basis: 6-31G(d) (6D, 7F) There are 305 symmetry adapted cartesian basis functions of A symmetry. There are 305 symmetry adapted basis functions of A symmetry. 305 basis functions, 572 primitive gaussians, 305 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1397.5903272607 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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. NBasis= 305 RedAO= T EigKep= 3.79D-04 NBF= 305 NBsUse= 305 1.00D-06 EigRej= -1.00D+00 NBFU= 305 Initial guess from the checkpoint file: "/scratch/webmo-13362/379056/Gau-5613.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999229 0.039135 -0.001054 0.002890 Ang= 4.50 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) = -911.868561105 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 2.0092 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 0.002029457 0.002255983 0.002353257 2 7 -0.001171730 -0.003412817 0.001711295 3 6 -0.002755395 0.001654450 0.001905787 4 6 0.000837593 0.000466775 -0.001676785 5 6 0.000479465 0.000139297 -0.000144128 6 6 0.000329648 0.000085698 0.001028062 7 6 -0.000243117 -0.000080114 0.000995280 8 6 -0.000724208 -0.000108295 -0.000425323 9 6 -0.000093068 -0.000349272 -0.002150887 10 6 0.002076589 -0.000091253 0.001284025 11 8 -0.001021544 0.000326445 -0.000432467 12 1 0.000282162 0.000029819 -0.000050076 13 1 0.000225391 0.000033297 -0.000113282 14 1 -0.000181284 -0.000002821 -0.000115077 15 1 -0.000238647 -0.000091921 0.000031368 16 8 0.001607932 0.000849830 0.000103230 17 6 -0.002219770 -0.001040178 -0.003058999 18 7 -0.000685435 -0.001411488 -0.001254320 19 6 0.000489689 0.000379105 0.001551624 20 6 0.000010893 -0.001179745 -0.000174039 21 6 0.000143510 -0.001591587 -0.000577301 22 1 -0.000515097 0.000609400 -0.001100167 23 1 0.000517732 0.000165090 -0.000499716 24 1 0.000031000 0.000186371 -0.000793565 25 1 -0.000272091 0.000075962 0.000173323 26 8 0.000373254 0.000313933 -0.000062344 27 1 0.000204421 0.000212373 0.000357468 28 8 0.000970967 0.000790335 0.001908989 29 1 -0.000488316 0.000785330 -0.000775232 ------------------------------------------------------------------- Cartesian Forces: Max 0.003412817 RMS 0.001093553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002009048 RMS 0.000555698 Search for a local minimum. Step number 6 out of a maximum of 174 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= -1.45D-03 DEPred=-1.25D-03 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 4.10D-01 DXNew= 2.3815D+00 1.2296D+00 Trust test= 1.16D+00 RLast= 4.10D-01 DXMaxT set to 1.42D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00309 0.00365 0.00613 0.00972 0.01314 Eigenvalues --- 0.01547 0.01661 0.02013 0.02114 0.02326 Eigenvalues --- 0.02344 0.02689 0.02699 0.02718 0.02730 Eigenvalues --- 0.02743 0.02787 0.02815 0.02841 0.02859 Eigenvalues --- 0.03178 0.03844 0.04276 0.04814 0.05206 Eigenvalues --- 0.05719 0.07053 0.08661 0.08828 0.09360 Eigenvalues --- 0.11782 0.15952 0.15990 0.16000 0.16001 Eigenvalues --- 0.16005 0.18230 0.19559 0.21180 0.22002 Eigenvalues --- 0.22446 0.23134 0.23531 0.24554 0.24838 Eigenvalues --- 0.24962 0.24979 0.25028 0.26026 0.26934 Eigenvalues --- 0.27403 0.28252 0.29211 0.30783 0.31218 Eigenvalues --- 0.31564 0.31748 0.32047 0.32338 0.32777 Eigenvalues --- 0.32830 0.33259 0.33616 0.40729 0.43602 Eigenvalues --- 0.44383 0.45333 0.46710 0.48636 0.49162 Eigenvalues --- 0.49696 0.50180 0.51205 0.54430 0.55350 Eigenvalues --- 0.56774 0.57940 0.98620 1.00470 1.00840 Eigenvalues --- 1.03707 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-2.69439309D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.64634 -0.64634 Iteration 1 RMS(Cart)= 0.15567591 RMS(Int)= 0.02795363 Iteration 2 RMS(Cart)= 0.08696475 RMS(Int)= 0.00233955 Iteration 3 RMS(Cart)= 0.00441587 RMS(Int)= 0.00127968 Iteration 4 RMS(Cart)= 0.00001182 RMS(Int)= 0.00127968 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00127968 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75504 0.00193 -0.00343 -0.00028 -0.00371 2.75133 R2 2.91927 -0.00028 -0.00216 -0.00782 -0.00939 2.90988 R3 2.91554 0.00201 -0.00825 -0.00461 -0.01315 2.90239 R4 2.06906 0.00023 0.00005 0.00099 0.00104 2.07010 R5 2.64796 0.00095 -0.00782 -0.01066 -0.01783 2.63013 R6 2.67858 -0.00102 -0.00247 -0.00696 -0.00883 2.66975 R7 2.82300 -0.00138 0.00399 0.00476 0.00860 2.83160 R8 2.29791 0.00166 -0.00100 0.00040 -0.00060 2.29731 R9 2.62016 0.00069 -0.00169 -0.00117 -0.00285 2.61731 R10 2.63684 0.00015 -0.00213 -0.00290 -0.00576 2.63109 R11 2.64591 0.00081 -0.00167 -0.00056 -0.00224 2.64367 R12 2.05202 -0.00026 -0.00096 -0.00187 -0.00283 2.04918 R13 2.64684 0.00030 -0.00131 -0.00107 -0.00239 2.64445 R14 2.05327 -0.00019 -0.00016 -0.00067 -0.00084 2.05243 R15 2.64572 0.00093 -0.00181 -0.00072 -0.00253 2.64319 R16 2.05328 -0.00020 -0.00053 -0.00110 -0.00163 2.05166 R17 2.62048 0.00048 -0.00151 -0.00113 -0.00262 2.61786 R18 2.05198 -0.00027 -0.00142 -0.00237 -0.00379 2.04818 R19 2.81959 -0.00146 0.00359 0.00369 0.00695 2.82654 R20 2.28892 0.00093 -0.00040 0.00059 0.00019 2.28911 R21 2.62081 0.00006 -0.00301 -0.00542 -0.00765 2.61316 R22 2.29490 0.00050 0.00100 0.00231 0.00331 2.29821 R23 2.65206 0.00000 0.00071 0.00231 0.00319 2.65526 R24 1.92079 0.00001 -0.00060 -0.00082 -0.00142 1.91937 R25 2.85468 -0.00039 -0.00126 0.00012 -0.00186 2.85281 R26 2.29387 0.00035 -0.00021 -0.00007 -0.00028 2.29359 R27 2.90179 -0.00056 0.00221 0.00004 0.00179 2.90358 R28 2.07204 -0.00055 -0.00112 -0.00273 -0.00386 2.06818 R29 2.06552 -0.00031 -0.00090 -0.00220 -0.00310 2.06242 R30 2.07069 -0.00126 0.00276 0.00012 0.00288 2.07357 R31 2.07180 0.00010 -0.00051 0.00026 -0.00025 2.07155 A1 1.90241 -0.00057 0.00923 0.01828 0.02771 1.93012 A2 2.00583 0.00175 -0.01205 0.00123 -0.01088 1.99496 A3 1.79554 -0.00028 -0.00649 -0.00793 -0.01442 1.78113 A4 2.00754 -0.00032 -0.00155 -0.00485 -0.00657 2.00096 A5 1.82631 -0.00015 0.00326 -0.00773 -0.00438 1.82193 A6 1.90547 -0.00059 0.00853 -0.00079 0.00770 1.91317 A7 2.21220 0.00084 -0.01097 -0.01903 -0.03424 2.17796 A8 2.11743 -0.00062 0.00709 0.01075 0.01240 2.12983 A9 1.95328 -0.00023 0.00407 0.00565 0.00713 1.96041 A10 1.84553 -0.00003 -0.00069 -0.00006 0.00025 1.84578 A11 2.19489 0.00083 -0.00177 -0.00223 -0.00452 2.19038 A12 2.24275 -0.00080 0.00246 0.00235 0.00426 2.24701 A13 2.26558 0.00035 -0.00062 0.00156 0.00107 2.26665 A14 1.89475 -0.00025 -0.00075 -0.00303 -0.00415 1.89060 A15 2.12286 -0.00010 0.00137 0.00145 0.00292 2.12577 A16 2.04641 0.00027 -0.00123 -0.00063 -0.00191 2.04450 A17 2.11136 -0.00011 0.00076 0.00062 0.00140 2.11276 A18 2.12541 -0.00016 0.00048 0.00001 0.00051 2.12592 A19 2.11410 -0.00021 0.00007 -0.00067 -0.00067 2.11342 A20 2.08601 0.00020 0.00019 0.00143 0.00165 2.08767 A21 2.08307 0.00001 -0.00026 -0.00076 -0.00099 2.08208 A22 2.11441 -0.00015 0.00083 0.00059 0.00136 2.11576 A23 2.08356 -0.00007 -0.00003 -0.00067 -0.00067 2.08288 A24 2.08522 0.00022 -0.00080 0.00007 -0.00070 2.08452 A25 2.04669 0.00026 -0.00088 -0.00027 -0.00118 2.04550 A26 2.12465 -0.00008 -0.00058 -0.00129 -0.00186 2.12279 A27 2.11184 -0.00018 0.00146 0.00155 0.00302 2.11486 A28 2.12190 -0.00007 -0.00014 -0.00047 -0.00057 2.12133 A29 1.88748 0.00038 -0.00010 0.00098 0.00022 1.88769 A30 2.27367 -0.00031 0.00042 -0.00011 0.00038 2.27405 A31 1.84350 0.00013 -0.00213 -0.00261 -0.00395 1.83955 A32 2.18100 -0.00023 0.00290 0.00261 0.00499 2.18599 A33 2.25808 0.00011 -0.00067 0.00063 -0.00052 2.25756 A34 2.04076 -0.00023 -0.00219 -0.00301 -0.00720 2.03356 A35 2.11968 -0.00005 -0.00196 0.00244 -0.00283 2.11686 A36 2.11983 0.00035 0.00238 0.01277 0.01184 2.13167 A37 2.24786 0.00042 -0.00004 0.00346 -0.00323 2.24464 A38 2.01586 -0.00028 0.00410 0.00239 -0.00062 2.01523 A39 2.01945 -0.00014 -0.00225 -0.00661 -0.01561 2.00384 A40 1.99527 0.00033 0.00179 0.01075 0.01110 2.00637 A41 2.09763 -0.00010 -0.00062 -0.00532 -0.00530 2.09233 A42 2.18891 -0.00022 -0.00092 -0.00633 -0.00653 2.18237 A43 1.96495 -0.00013 -0.00135 0.00117 -0.00235 1.96260 A44 1.87169 -0.00030 -0.00273 -0.00940 -0.01180 1.85989 A45 1.88070 0.00010 -0.00173 -0.00298 -0.00366 1.87704 A46 1.90470 0.00023 -0.00005 0.00508 0.00577 1.91047 A47 1.94554 0.00019 0.00276 0.00324 0.00631 1.95185 A48 1.89359 -0.00010 0.00309 0.00240 0.00512 1.89871 A49 1.99461 0.00012 -0.00003 0.00026 -0.00095 1.99366 A50 1.90297 0.00015 -0.00424 -0.00325 -0.00692 1.89605 A51 1.87492 0.00034 -0.00311 0.00194 -0.00119 1.87372 A52 1.91954 -0.00020 0.00919 0.01356 0.02305 1.94259 A53 1.90611 -0.00035 -0.00071 -0.00844 -0.00875 1.89737 A54 1.86053 -0.00006 -0.00147 -0.00479 -0.00643 1.85410 D1 -1.31179 0.00109 0.10694 0.30341 0.40977 -0.90202 D2 1.80243 0.00033 0.06362 0.17335 0.23757 2.04000 D3 0.97098 0.00162 0.10294 0.31435 0.41650 1.38748 D4 -2.19799 0.00086 0.05962 0.18429 0.24430 -1.95368 D5 3.03991 0.00161 0.10272 0.30884 0.41114 -2.83213 D6 -0.12906 0.00085 0.05940 0.17878 0.23895 0.10990 D7 2.29042 0.00081 0.01483 -0.02131 -0.00625 2.28417 D8 -0.93192 0.00186 -0.02448 0.14834 0.12378 -0.80814 D9 0.00857 -0.00083 0.02453 -0.03556 -0.01076 -0.00219 D10 3.06942 0.00022 -0.01477 0.13409 0.11927 -3.09450 D11 -2.08189 0.00019 0.01262 -0.02652 -0.01360 -2.09550 D12 0.97895 0.00125 -0.02668 0.14313 0.11643 1.09538 D13 -1.71799 0.00017 0.00471 0.03534 0.04000 -1.67799 D14 0.43780 0.00011 0.01345 0.05077 0.06417 0.50197 D15 2.44758 0.00029 0.00787 0.04452 0.05254 2.50012 D16 0.51284 0.00069 0.00516 0.05854 0.06371 0.57654 D17 2.66863 0.00063 0.01391 0.07396 0.08788 2.75650 D18 -1.60478 0.00082 0.00833 0.06771 0.07625 -1.52853 D19 2.55897 -0.00012 0.01427 0.04509 0.05938 2.61835 D20 -1.56842 -0.00018 0.02302 0.06052 0.08355 -1.48487 D21 0.44136 0.00000 0.01744 0.05426 0.07193 0.51328 D22 3.10776 -0.00032 -0.03695 -0.08302 -0.11751 2.99025 D23 -0.02841 -0.00029 -0.03754 -0.09375 -0.12944 -0.15784 D24 -0.00863 0.00039 0.00304 0.03663 0.03998 0.03135 D25 3.13839 0.00042 0.00244 0.02590 0.02805 -3.11674 D26 -3.09974 0.00022 0.02781 0.06598 0.09693 -3.00282 D27 0.07632 0.00006 0.02504 0.04810 0.07562 0.15194 D28 0.01821 -0.00043 -0.00926 -0.04673 -0.05636 -0.03815 D29 -3.08891 -0.00059 -0.01203 -0.06461 -0.07767 3.11661 D30 3.13779 -0.00006 0.00866 0.00343 0.01199 -3.13341 D31 -0.00527 -0.00018 0.00488 -0.01089 -0.00583 -0.01110 D32 -0.00944 -0.00009 0.00926 0.01454 0.02440 0.01497 D33 3.13069 -0.00021 0.00548 0.00022 0.00658 3.13727 D34 3.13899 -0.00013 0.00020 -0.00996 -0.00966 3.12932 D35 -0.00159 -0.00009 -0.00255 -0.01097 -0.01339 -0.01498 D36 -0.00097 0.00000 0.00440 0.00598 0.01025 0.00927 D37 -3.14155 0.00004 0.00165 0.00498 0.00651 -3.13503 D38 -3.14157 0.00012 -0.00296 0.00625 0.00326 -3.13831 D39 0.01624 -0.00007 -0.01053 -0.01703 -0.02780 -0.01156 D40 -0.00130 0.00001 -0.00636 -0.00667 -0.01283 -0.01414 D41 -3.12668 -0.00017 -0.01393 -0.02995 -0.04389 3.11262 D42 0.00069 0.00001 -0.00051 -0.00106 -0.00154 -0.00085 D43 -3.14070 0.00003 0.00045 0.00265 0.00314 -3.13756 D44 3.14126 -0.00004 0.00227 -0.00004 0.00223 -3.13970 D45 -0.00013 -0.00001 0.00323 0.00366 0.00690 0.00677 D46 0.00185 -0.00003 -0.00160 -0.00338 -0.00494 -0.00309 D47 -3.13892 -0.00002 0.00020 -0.00014 0.00009 -3.13884 D48 -3.13994 -0.00005 -0.00256 -0.00708 -0.00960 3.13364 D49 0.00247 -0.00004 -0.00076 -0.00383 -0.00457 -0.00211 D50 -0.00399 0.00004 -0.00015 0.00285 0.00272 -0.00127 D51 3.14128 0.00003 0.00217 0.00473 0.00689 -3.13501 D52 3.13678 0.00003 -0.00195 -0.00040 -0.00232 3.13446 D53 -0.00113 0.00002 0.00037 0.00148 0.00186 0.00072 D54 0.00373 -0.00003 0.00404 0.00205 0.00594 0.00967 D55 3.12513 0.00021 0.01346 0.03105 0.04462 -3.11344 D56 -3.14151 -0.00002 0.00173 0.00018 0.00178 -3.13974 D57 -0.02012 0.00021 0.01115 0.02918 0.04046 0.02034 D58 -0.02103 0.00029 0.01218 0.03826 0.05064 0.02961 D59 3.08401 0.00045 0.01522 0.05726 0.07329 -3.12588 D60 3.13867 0.00008 0.00374 0.01227 0.01595 -3.12856 D61 -0.03947 0.00024 0.00678 0.03127 0.03860 -0.00087 D62 -0.20781 0.00030 -0.06238 -0.05446 -0.11638 -0.32419 D63 2.93996 0.00077 -0.00351 0.10384 0.10124 3.04121 D64 3.01453 -0.00073 -0.02302 -0.22361 -0.24687 2.76767 D65 -0.12087 -0.00026 0.03585 -0.06532 -0.02924 -0.15012 D66 -0.15390 0.00047 0.05989 0.11108 0.17079 0.01688 D67 3.04124 0.00020 0.05532 0.12845 0.18357 -3.05837 D68 2.98149 0.00000 0.00066 -0.04746 -0.04562 2.93588 D69 -0.10655 -0.00027 -0.00391 -0.03009 -0.03283 -0.13938 D70 0.68449 -0.00059 -0.02291 -0.07833 -0.10091 0.58358 D71 -1.41073 -0.00059 -0.02021 -0.07912 -0.09892 -1.50965 D72 2.83699 -0.00037 -0.02152 -0.07557 -0.09706 2.73994 D73 -2.51391 -0.00031 -0.01804 -0.09668 -0.11436 -2.62827 D74 1.67406 -0.00031 -0.01535 -0.09747 -0.11238 1.56168 D75 -0.36141 -0.00008 -0.01666 -0.09392 -0.11051 -0.47192 D76 -0.86455 0.00013 -0.00669 -0.00184 -0.00787 -0.87242 D77 -3.01139 0.00000 -0.00818 -0.00825 -0.01609 -3.02748 D78 1.23576 0.00038 -0.01123 -0.00532 -0.01632 1.21944 D79 1.21150 -0.00018 -0.01101 -0.00948 -0.02026 1.19124 D80 -0.93534 -0.00031 -0.01249 -0.01589 -0.02848 -0.96382 D81 -2.97137 0.00007 -0.01554 -0.01295 -0.02871 -3.00008 D82 -2.98047 -0.00005 -0.00550 -0.00116 -0.00601 -2.98648 D83 1.15588 -0.00017 -0.00698 -0.00757 -0.01423 1.14164 D84 -0.88016 0.00021 -0.01003 -0.00463 -0.01446 -0.89462 Item Value Threshold Converged? Maximum Force 0.002009 0.000450 NO RMS Force 0.000556 0.000300 NO Maximum Displacement 0.907681 0.001800 NO RMS Displacement 0.231841 0.001200 NO Predicted change in Energy=-1.777706D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.433162 0.046700 -0.113640 2 7 0 -0.267909 -0.163501 1.317540 3 6 0 0.729122 0.417606 2.095589 4 6 0 0.378101 0.092973 3.515677 5 6 0 1.026888 0.434051 4.690846 6 6 0 0.450548 -0.003429 5.888162 7 6 0 -0.731598 -0.752290 5.889833 8 6 0 -1.379971 -1.086378 4.696349 9 6 0 -0.803388 -0.643649 3.517101 10 6 0 -1.256263 -0.800996 2.100278 11 8 0 -2.240014 -1.358526 1.665827 12 1 0 -2.299006 -1.660899 4.690354 13 1 0 -1.155593 -1.074976 6.835783 14 1 0 0.923842 0.244609 6.833723 15 1 0 1.943407 1.013405 4.675931 16 8 0 1.679201 1.046311 1.671358 17 6 0 -0.461841 1.551244 -0.440189 18 7 0 0.363514 1.976354 -1.465019 19 6 0 1.475961 1.323920 -2.022780 20 6 0 1.786387 -0.027970 -1.426914 21 6 0 0.520606 -0.780479 -0.988296 22 1 0 0.771728 -1.705951 -0.454933 23 1 0 -0.035966 -1.083662 -1.882721 24 1 0 2.422895 0.153911 -0.555383 25 1 0 2.357043 -0.590844 -2.167623 26 8 0 2.144896 1.883726 -2.866731 27 1 0 0.265808 2.952521 -1.728021 28 8 0 -1.137939 2.325760 0.209475 29 1 0 -1.463841 -0.286856 -0.276289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.455943 0.000000 3 C 2.523721 1.391803 0.000000 4 C 3.719171 2.305409 1.498417 0.000000 5 C 5.036355 3.662343 2.612335 1.385020 0.000000 6 C 6.066719 4.629512 3.826027 2.375547 1.398972 7 C 6.063756 4.633307 4.230679 2.753637 2.436647 8 C 5.031531 3.674879 3.670722 2.423979 2.846877 9 C 3.714287 2.314163 2.344258 1.392311 2.426731 10 C 2.509486 1.412771 2.329542 2.339589 3.667310 11 O 2.899288 2.332077 3.486418 3.518994 4.799658 12 H 5.429146 4.212295 4.496949 3.409227 3.930698 13 H 7.076337 5.663018 5.315016 3.839196 3.411912 14 H 7.081418 5.658188 4.745288 3.366044 2.153701 15 H 5.433470 4.189727 2.913354 2.154894 1.084380 16 O 2.940667 2.319497 1.215685 2.450149 3.149235 17 C 1.539841 2.463245 3.022200 4.298946 5.458200 18 N 2.486862 3.566554 3.904009 5.324910 6.380707 19 C 2.986781 4.051079 4.282538 5.778844 6.787216 20 C 2.580051 3.430820 3.704642 5.140730 6.182013 21 C 1.535878 2.513821 3.315001 4.590098 5.829584 22 H 2.154073 2.569369 3.319107 4.376850 5.578867 23 H 2.136617 3.337988 4.320430 5.540634 6.829707 24 H 2.892005 3.293784 3.156905 4.556141 5.436012 25 H 3.522862 4.383988 4.673550 6.056708 7.061042 26 O 4.195302 5.246036 5.364563 6.860284 7.776147 27 H 3.396849 4.389748 4.610905 5.973775 6.937130 28 O 2.407328 2.860277 3.268699 4.267867 5.324258 29 H 1.095451 1.996438 3.306231 4.232733 5.603202 6 7 8 9 10 6 C 0.000000 7 C 1.399380 0.000000 8 C 2.438031 1.398716 0.000000 9 C 2.757565 2.376302 1.385310 0.000000 10 C 4.230529 3.826012 2.614637 1.495741 0.000000 11 O 5.186860 4.526043 3.161930 2.449930 1.211343 12 H 3.426660 2.172806 1.083852 2.155967 2.921513 13 H 2.150788 1.085689 2.151199 3.365077 4.744492 14 H 1.086101 2.150632 3.412836 3.843476 5.315228 15 H 2.175335 3.427373 3.931202 3.410806 4.490426 16 O 4.515858 5.180969 4.801819 3.525050 3.494777 17 C 6.580082 6.741529 5.846712 4.538101 3.552199 18 N 7.615535 7.920770 7.098064 5.748704 4.800905 19 C 8.086799 8.473099 7.688471 6.305319 5.383301 20 C 7.436087 7.771722 6.974267 5.615094 4.721903 21 C 6.920577 6.991242 6.001746 4.697902 3.563282 22 H 6.575453 6.589803 5.616884 4.403014 3.385380 23 H 7.860675 7.810653 6.714948 5.471803 4.175322 24 H 6.740488 7.232761 6.601575 5.256437 4.636873 25 H 8.299123 8.630664 7.831024 6.504398 5.595992 26 O 9.114840 9.586459 8.856996 7.472169 6.591418 27 H 8.171781 8.529486 7.764910 6.448793 5.573281 28 O 6.340023 6.473482 5.642101 4.457545 3.655919 29 H 6.461089 6.226867 5.037202 3.866951 2.440390 11 12 13 14 15 11 O 0.000000 12 H 3.040176 0.000000 13 H 5.290068 2.500713 0.000000 14 H 6.267948 4.314133 2.462795 0.000000 15 H 5.673428 5.014995 4.316259 2.507314 0.000000 16 O 4.598208 5.680621 6.261566 5.278570 3.016347 17 C 4.007987 6.325781 7.766473 7.519123 5.678836 18 N 5.263266 7.629366 8.973384 8.496000 6.413626 19 C 5.883010 8.259884 9.547456 8.939093 6.722177 20 C 5.248555 7.535108 8.833098 8.310018 6.193047 21 C 3.872922 6.400970 8.007034 7.899201 6.109489 22 H 3.699854 5.992113 7.567512 7.546676 5.923976 23 H 4.186355 6.975663 8.790106 8.869156 7.164603 24 H 5.381817 7.287499 8.303317 7.540177 5.323090 25 H 6.034700 8.357970 9.676483 9.152938 7.041232 26 O 7.091101 9.456329 10.667049 9.913450 7.595381 27 H 6.031788 8.310081 9.569737 9.003846 6.898196 28 O 4.112115 6.108994 7.448039 7.243121 5.582670 29 H 2.350050 5.220444 7.162243 7.519026 6.150163 16 17 18 19 20 16 O 0.000000 17 C 3.049205 0.000000 18 N 3.526028 1.382825 0.000000 19 C 3.710125 2.512240 1.405100 0.000000 20 C 3.280984 2.919259 2.458319 1.509644 0.000000 21 C 3.428303 2.588930 2.802155 2.532066 1.536508 22 H 3.594380 3.482992 3.840089 3.483419 2.188584 23 H 4.484424 3.033974 3.114122 2.846399 2.154813 24 H 2.511540 3.207415 2.896513 2.102108 1.094436 25 H 4.228182 3.939376 3.325405 2.112725 1.091387 26 O 4.638145 3.576832 2.268634 1.213717 2.419955 27 H 4.145732 2.037538 1.015686 2.050291 3.359486 28 O 3.422042 1.216161 2.276043 3.580380 4.095057 29 H 3.930570 2.099876 3.142359 3.779850 3.457592 21 22 23 24 25 21 C 0.000000 22 H 1.097286 0.000000 23 H 1.096216 1.754479 0.000000 24 H 2.163147 2.489082 3.056046 0.000000 25 H 2.190725 2.586502 2.459783 1.777165 0.000000 26 O 3.642091 4.537415 3.811800 2.900323 2.580166 27 H 3.814106 4.855725 4.050403 3.722945 4.137868 28 O 3.719429 4.510317 4.149191 4.240457 5.135375 29 H 2.165329 2.653963 2.292237 3.921593 4.274191 26 27 28 29 26 O 0.000000 27 H 2.443349 0.000000 28 O 4.520558 2.473303 0.000000 29 H 4.944168 3.948769 2.677301 0.000000 Stoichiometry C13H10N2O4 Framework group C1[X(C13H10N2O4)] Deg. of freedom 81 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 -1.230672 1.034953 0.104938 2 7 0 0.138803 0.552329 0.211631 3 6 0 0.518356 -0.784233 0.130054 4 6 0 2.015799 -0.779388 0.076259 5 6 0 2.904262 -1.837679 -0.018268 6 6 0 4.267004 -1.524732 -0.064329 7 6 0 4.705433 -0.196633 -0.017449 8 6 0 3.797847 0.863771 0.073300 9 6 0 2.450843 0.542700 0.113006 10 6 0 1.246847 1.428015 0.175072 11 8 0 1.183491 2.637317 0.205512 12 1 0 4.129912 1.895045 0.103973 13 1 0 5.769735 0.013983 -0.057737 14 1 0 4.998785 -2.323504 -0.142280 15 1 0 2.551777 -2.862614 -0.052062 16 8 0 -0.240414 -1.733945 0.115646 17 6 0 -1.903569 0.478625 -1.163455 18 7 0 -3.153393 -0.090185 -1.000363 19 6 0 -3.757772 -0.555340 0.179749 20 6 0 -2.928022 -0.386658 1.429584 21 6 0 -2.057737 0.878991 1.389680 22 1 0 -1.379361 0.923626 2.250987 23 1 0 -2.709811 1.756744 1.467397 24 1 0 -2.284815 -1.269446 1.498577 25 1 0 -3.611662 -0.382499 2.280317 26 8 0 -4.836329 -1.109627 0.128868 27 1 0 -3.621421 -0.369208 -1.857518 28 8 0 -1.335568 0.494969 -2.238701 29 1 0 -1.082165 2.098799 -0.109979 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9269728 0.2344413 0.2157827 Standard basis: 6-31G(d) (6D, 7F) There are 305 symmetry adapted cartesian basis functions of A symmetry. There are 305 symmetry adapted basis functions of A symmetry. 305 basis functions, 572 primitive gaussians, 305 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1403.1968906900 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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. NBasis= 305 RedAO= T EigKep= 3.74D-04 NBF= 305 NBsUse= 305 1.00D-06 EigRej= -1.00D+00 NBFU= 305 Initial guess from the checkpoint file: "/scratch/webmo-13362/379056/Gau-5613.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.986826 0.161694 0.001627 0.005175 Ang= 18.62 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) = -911.868875764 A.U. after 16 cycles NFock= 16 Conv=0.40D-08 -V/T= 2.0091 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 -0.005756070 -0.002194035 -0.000530271 2 7 -0.003314421 0.002661588 -0.004120737 3 6 0.002832748 0.000887466 0.009450381 4 6 0.002865574 0.003157308 -0.005039331 5 6 0.000992590 -0.000793317 0.000261213 6 6 0.000520020 0.000476270 0.001691744 7 6 -0.000597906 -0.000527789 0.001760502 8 6 -0.000679022 -0.000155475 0.000097004 9 6 -0.002250892 -0.000996490 -0.004394071 10 6 0.002690517 -0.000627690 0.005305816 11 8 -0.001594026 0.000294547 -0.001594534 12 1 -0.001040742 -0.000514991 -0.000230716 13 1 -0.000011632 -0.000149034 0.000451033 14 1 0.000147158 -0.000039331 0.000108300 15 1 0.000541493 0.000554986 -0.000084775 16 8 0.001280419 0.000932770 -0.001574257 17 6 0.009106895 0.002353283 0.016385948 18 7 -0.001482517 -0.000808233 -0.005330791 19 6 0.000234782 0.003074992 0.001856158 20 6 -0.003751788 -0.001996932 0.002487573 21 6 -0.000803360 -0.003931873 -0.004939682 22 1 0.000953489 0.002108863 -0.001555163 23 1 0.000229230 -0.000370607 -0.000965632 24 1 0.002172712 0.000683550 0.000369947 25 1 0.000892515 -0.000904096 0.000397249 26 8 -0.000256765 -0.000859408 -0.000917836 27 1 -0.000266781 0.000750368 0.000122687 28 8 -0.003897471 -0.000959109 -0.006162763 29 1 0.000243254 -0.002107580 -0.003304997 ------------------------------------------------------------------- Cartesian Forces: Max 0.016385948 RMS 0.003128631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007113687 RMS 0.001367574 Search for a local minimum. Step number 7 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -3.15D-04 DEPred=-1.78D-03 R= 1.77D-01 Trust test= 1.77D-01 RLast= 1.03D+00 DXMaxT set to 1.42D+00 ITU= 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00289 0.00453 0.00582 0.00985 0.01384 Eigenvalues --- 0.01615 0.02055 0.02077 0.02298 0.02333 Eigenvalues --- 0.02547 0.02689 0.02703 0.02718 0.02742 Eigenvalues --- 0.02749 0.02788 0.02816 0.02843 0.02861 Eigenvalues --- 0.03243 0.03999 0.04333 0.04845 0.05376 Eigenvalues --- 0.05725 0.07199 0.08638 0.08888 0.09372 Eigenvalues --- 0.11763 0.15679 0.15980 0.15999 0.16000 Eigenvalues --- 0.16004 0.18233 0.19930 0.21482 0.22003 Eigenvalues --- 0.22440 0.23162 0.23490 0.24547 0.24825 Eigenvalues --- 0.24941 0.24952 0.25055 0.25894 0.26968 Eigenvalues --- 0.27344 0.28243 0.29302 0.30644 0.31220 Eigenvalues --- 0.31590 0.31789 0.32050 0.32379 0.32777 Eigenvalues --- 0.32829 0.33235 0.33473 0.40821 0.43519 Eigenvalues --- 0.44391 0.45325 0.46578 0.48360 0.49090 Eigenvalues --- 0.49570 0.50157 0.51203 0.54376 0.55565 Eigenvalues --- 0.56782 0.58116 0.98597 1.00550 1.00841 Eigenvalues --- 1.03618 RFO step: Lambda=-1.34234326D-03 EMin= 2.88633798D-03 Quartic linear search produced a step of -0.43046. Iteration 1 RMS(Cart)= 0.04117572 RMS(Int)= 0.00132890 Iteration 2 RMS(Cart)= 0.00131999 RMS(Int)= 0.00048912 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00048912 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75133 0.00158 0.00160 0.00341 0.00500 2.75634 R2 2.90988 0.00002 0.00404 -0.00299 0.00106 2.91094 R3 2.90239 0.00337 0.00566 0.00727 0.01300 2.91539 R4 2.07010 0.00090 -0.00045 0.00208 0.00163 2.07174 R5 2.63013 0.00711 0.00768 0.00476 0.01219 2.64232 R6 2.66975 0.00019 0.00380 -0.00283 0.00076 2.67051 R7 2.83160 -0.00329 -0.00370 -0.00192 -0.00557 2.82603 R8 2.29731 0.00203 0.00026 0.00196 0.00222 2.29954 R9 2.61731 0.00198 0.00123 0.00207 0.00330 2.62061 R10 2.63109 0.00344 0.00248 0.00212 0.00486 2.63595 R11 2.64367 0.00212 0.00096 0.00268 0.00365 2.64733 R12 2.04918 0.00076 0.00122 0.00008 0.00130 2.05048 R13 2.64445 0.00170 0.00103 0.00171 0.00275 2.64720 R14 2.05243 0.00015 0.00036 -0.00033 0.00003 2.05246 R15 2.64319 0.00221 0.00109 0.00277 0.00386 2.64705 R16 2.05166 0.00044 0.00070 -0.00006 0.00064 2.05230 R17 2.61786 0.00216 0.00113 0.00212 0.00324 2.62110 R18 2.04818 0.00116 0.00163 0.00052 0.00215 2.05034 R19 2.82654 -0.00213 -0.00299 -0.00156 -0.00442 2.82212 R20 2.28911 0.00173 -0.00008 0.00156 0.00148 2.29059 R21 2.61316 0.00214 0.00329 0.00067 0.00390 2.61706 R22 2.29821 -0.00174 -0.00142 0.00018 -0.00124 2.29697 R23 2.65526 -0.00057 -0.00137 0.00053 -0.00085 2.65441 R24 1.91937 0.00072 0.00061 0.00053 0.00114 1.92051 R25 2.85281 0.00174 0.00080 0.00239 0.00325 2.85607 R26 2.29359 0.00010 0.00012 0.00018 0.00030 2.29390 R27 2.90358 -0.00116 -0.00077 -0.00395 -0.00481 2.89877 R28 2.06818 0.00167 0.00166 0.00117 0.00283 2.07101 R29 2.06242 0.00066 0.00133 -0.00031 0.00102 2.06345 R30 2.07357 -0.00232 -0.00124 -0.00541 -0.00665 2.06692 R31 2.07155 0.00077 0.00011 0.00139 0.00150 2.07305 A1 1.93012 -0.00458 -0.01193 -0.00967 -0.02179 1.90833 A2 1.99496 0.00232 0.00468 0.00731 0.01180 2.00676 A3 1.78113 0.00253 0.00621 0.02049 0.02686 1.80799 A4 2.00096 0.00136 0.00283 -0.00737 -0.00412 1.99684 A5 1.82193 0.00115 0.00189 0.00277 0.00462 1.82655 A6 1.91317 -0.00274 -0.00332 -0.01081 -0.01443 1.89874 A7 2.17796 0.00053 0.01474 -0.00979 0.00662 2.18459 A8 2.12983 0.00090 -0.00534 0.00240 -0.00089 2.12894 A9 1.96041 -0.00138 -0.00307 -0.00079 -0.00286 1.95755 A10 1.84578 -0.00005 -0.00011 0.00032 -0.00018 1.84559 A11 2.19038 -0.00104 0.00194 -0.00289 -0.00076 2.18962 A12 2.24701 0.00109 -0.00184 0.00248 0.00084 2.24785 A13 2.26665 0.00076 -0.00046 0.00289 0.00240 2.26906 A14 1.89060 -0.00009 0.00178 -0.00208 -0.00017 1.89043 A15 2.12577 -0.00066 -0.00126 -0.00089 -0.00218 2.12359 A16 2.04450 0.00058 0.00082 0.00155 0.00238 2.04688 A17 2.11276 -0.00038 -0.00060 -0.00091 -0.00152 2.11124 A18 2.12592 -0.00021 -0.00022 -0.00063 -0.00086 2.12506 A19 2.11342 0.00011 0.00029 -0.00065 -0.00033 2.11309 A20 2.08767 -0.00009 -0.00071 0.00089 0.00017 2.08784 A21 2.08208 -0.00002 0.00043 -0.00025 0.00017 2.08225 A22 2.11576 -0.00025 -0.00058 -0.00088 -0.00144 2.11432 A23 2.08288 -0.00002 0.00029 -0.00063 -0.00036 2.08253 A24 2.08452 0.00028 0.00030 0.00151 0.00181 2.08633 A25 2.04550 0.00047 0.00051 0.00146 0.00197 2.04747 A26 2.12279 0.00000 0.00080 -0.00031 0.00049 2.12328 A27 2.11486 -0.00047 -0.00130 -0.00113 -0.00243 2.11243 A28 2.12133 -0.00024 0.00025 -0.00055 -0.00033 2.12101 A29 1.88769 0.00094 -0.00009 0.00184 0.00199 1.88968 A30 2.27405 -0.00070 -0.00016 -0.00146 -0.00162 2.27242 A31 1.83955 0.00058 0.00170 -0.00038 0.00103 1.84057 A32 2.18599 -0.00155 -0.00215 -0.00236 -0.00433 2.18167 A33 2.25756 0.00098 0.00022 0.00297 0.00338 2.26093 A34 2.03356 -0.00097 0.00310 -0.00650 -0.00396 2.02960 A35 2.11686 0.00221 0.00122 0.00569 0.00560 2.12246 A36 2.13167 -0.00105 -0.00510 0.00362 -0.00274 2.12893 A37 2.24464 -0.00043 0.00139 -0.00545 -0.00099 2.24365 A38 2.01523 -0.00029 0.00027 -0.00435 -0.00162 2.01361 A39 2.00384 0.00067 0.00672 -0.00382 0.00522 2.00907 A40 2.00637 0.00044 -0.00478 0.00286 -0.00171 2.00466 A41 2.09233 0.00035 0.00228 0.00165 0.00321 2.09554 A42 2.18237 -0.00075 0.00281 -0.00159 0.00051 2.18288 A43 1.96260 0.00046 0.00101 -0.00517 -0.00362 1.95898 A44 1.85989 -0.00093 0.00508 -0.00394 0.00107 1.86096 A45 1.87704 0.00052 0.00157 0.00111 0.00238 1.87942 A46 1.91047 0.00169 -0.00248 0.01333 0.01067 1.92114 A47 1.95185 -0.00116 -0.00271 -0.00174 -0.00453 1.94732 A48 1.89871 -0.00063 -0.00220 -0.00395 -0.00604 1.89267 A49 1.99366 -0.00177 0.00041 -0.00942 -0.00852 1.98514 A50 1.89605 0.00146 0.00298 0.00322 0.00584 1.90189 A51 1.87372 0.00099 0.00051 0.01096 0.01144 1.88516 A52 1.94259 -0.00110 -0.00992 -0.00252 -0.01257 1.93002 A53 1.89737 0.00075 0.00376 -0.00147 0.00216 1.89953 A54 1.85410 -0.00016 0.00277 0.00036 0.00314 1.85724 D1 -0.90202 -0.00031 -0.17639 0.13875 -0.03763 -0.93965 D2 2.04000 -0.00008 -0.10227 0.08478 -0.01792 2.02208 D3 1.38748 -0.00056 -0.17929 0.12589 -0.05311 1.33437 D4 -1.95368 -0.00033 -0.10516 0.07191 -0.03340 -1.98708 D5 -2.83213 -0.00114 -0.17698 0.12933 -0.04730 -2.87943 D6 0.10990 -0.00091 -0.10286 0.07535 -0.02759 0.08230 D7 2.28417 0.00123 0.00269 -0.01156 -0.00885 2.27532 D8 -0.80814 -0.00311 -0.05328 -0.07454 -0.12788 -0.93602 D9 -0.00219 0.00099 0.00463 -0.00630 -0.00185 -0.00404 D10 -3.09450 -0.00335 -0.05134 -0.06928 -0.12088 3.06780 D11 -2.09550 0.00284 0.00585 0.00929 0.01511 -2.08038 D12 1.09538 -0.00150 -0.05012 -0.05369 -0.10392 0.99146 D13 -1.67799 0.00305 -0.01722 0.06652 0.04927 -1.62873 D14 0.50197 0.00146 -0.02762 0.05890 0.03122 0.53319 D15 2.50012 0.00251 -0.02262 0.06655 0.04386 2.54398 D16 0.57654 -0.00009 -0.02742 0.05240 0.02490 0.60144 D17 2.75650 -0.00168 -0.03783 0.04478 0.00685 2.76336 D18 -1.52853 -0.00063 -0.03282 0.05243 0.01949 -1.50904 D19 2.61835 0.00032 -0.02556 0.04372 0.01826 2.63661 D20 -1.48487 -0.00127 -0.03597 0.03610 0.00021 -1.48466 D21 0.51328 -0.00022 -0.03096 0.04375 0.01284 0.52613 D22 2.99025 0.00062 0.05058 -0.02238 0.02738 3.01763 D23 -0.15784 0.00024 0.05572 -0.03661 0.01850 -0.13934 D24 0.03135 0.00020 -0.01721 0.02659 0.00928 0.04062 D25 -3.11674 -0.00018 -0.01208 0.01236 0.00039 -3.11635 D26 -3.00282 -0.00041 -0.04172 0.02118 -0.02165 -3.02446 D27 0.15194 -0.00078 -0.03255 0.00344 -0.02995 0.12198 D28 -0.03815 -0.00004 0.02426 -0.02769 -0.00329 -0.04144 D29 3.11661 -0.00040 0.03343 -0.04543 -0.01160 3.10501 D30 -3.13341 -0.00047 -0.00516 -0.01007 -0.01518 3.13460 D31 -0.01110 -0.00030 0.00251 -0.01446 -0.01199 -0.02309 D32 0.01497 -0.00006 -0.01050 0.00481 -0.00589 0.00908 D33 3.13727 0.00010 -0.00283 0.00042 -0.00270 3.13457 D34 3.12932 -0.00005 0.00416 -0.00730 -0.00318 3.12614 D35 -0.01498 0.00011 0.00577 -0.00380 0.00192 -0.01306 D36 0.00927 -0.00024 -0.00441 -0.00240 -0.00677 0.00250 D37 -3.13503 -0.00008 -0.00280 0.00111 -0.00166 -3.13670 D38 -3.13831 0.00020 -0.00140 0.00865 0.00727 -3.13104 D39 -0.01156 0.00027 0.01197 -0.00193 0.01013 -0.00143 D40 -0.01414 0.00037 0.00552 0.00474 0.01020 -0.00394 D41 3.11262 0.00044 0.01889 -0.00584 0.01306 3.12568 D42 -0.00085 0.00004 0.00066 0.00033 0.00099 0.00014 D43 -3.13756 0.00002 -0.00135 0.00190 0.00054 -3.13702 D44 -3.13970 -0.00013 -0.00096 -0.00320 -0.00416 3.13932 D45 0.00677 -0.00015 -0.00297 -0.00163 -0.00460 0.00216 D46 -0.00309 0.00005 0.00213 -0.00050 0.00162 -0.00147 D47 -3.13884 -0.00004 -0.00004 -0.00082 -0.00087 -3.13970 D48 3.13364 0.00008 0.00413 -0.00206 0.00206 3.13570 D49 -0.00211 -0.00002 0.00197 -0.00238 -0.00042 -0.00253 D50 -0.00127 0.00005 -0.00117 0.00260 0.00142 0.00015 D51 -3.13501 -0.00011 -0.00297 0.00025 -0.00272 -3.13774 D52 3.13446 0.00014 0.00100 0.00292 0.00391 3.13837 D53 0.00072 -0.00002 -0.00080 0.00057 -0.00024 0.00048 D54 0.00967 -0.00025 -0.00256 -0.00467 -0.00718 0.00249 D55 -3.11344 -0.00036 -0.01921 0.00849 -0.01077 -3.12421 D56 -3.13974 -0.00010 -0.00077 -0.00232 -0.00305 3.14040 D57 0.02034 -0.00020 -0.01742 0.01083 -0.00664 0.01370 D58 0.02961 -0.00010 -0.02180 0.01739 -0.00448 0.02513 D59 -3.12588 0.00026 -0.03155 0.03607 0.00426 -3.12162 D60 -3.12856 -0.00002 -0.00687 0.00558 -0.00127 -3.12983 D61 -0.00087 0.00035 -0.01662 0.02426 0.00748 0.00661 D62 -0.32419 -0.00169 0.05010 -0.07710 -0.02720 -0.35140 D63 3.04121 -0.00153 -0.04358 0.00064 -0.04320 2.99801 D64 2.76767 0.00279 0.10627 -0.01348 0.09256 2.86023 D65 -0.15012 0.00295 0.01259 0.06426 0.07657 -0.07355 D66 0.01688 0.00123 -0.07352 0.10193 0.02849 0.04537 D67 -3.05837 0.00047 -0.07902 0.05617 -0.02276 -3.08114 D68 2.93588 0.00097 0.01964 0.02456 0.04372 2.97960 D69 -0.13938 0.00021 0.01413 -0.02120 -0.00753 -0.14691 D70 0.58358 0.00093 0.04344 -0.04220 0.00121 0.58479 D71 -1.50965 -0.00082 0.04258 -0.05301 -0.01048 -1.52013 D72 2.73994 0.00013 0.04178 -0.04699 -0.00519 2.73475 D73 -2.62827 0.00179 0.04923 0.00642 0.05552 -2.57275 D74 1.56168 0.00005 0.04837 -0.00439 0.04382 1.60551 D75 -0.47192 0.00099 0.04757 0.00162 0.04912 -0.42280 D76 -0.87242 -0.00038 0.00339 -0.02793 -0.02472 -0.89714 D77 -3.02748 -0.00010 0.00693 -0.02301 -0.01625 -3.04373 D78 1.21944 0.00027 0.00702 -0.02112 -0.01416 1.20528 D79 1.19124 -0.00014 0.00872 -0.02729 -0.01861 1.17264 D80 -0.96382 0.00015 0.01226 -0.02238 -0.01014 -0.97396 D81 -3.00008 0.00052 0.01236 -0.02049 -0.00805 -3.00813 D82 -2.98648 -0.00054 0.00259 -0.02440 -0.02197 -3.00845 D83 1.14164 -0.00026 0.00613 -0.01948 -0.01350 1.12815 D84 -0.89462 0.00011 0.00623 -0.01759 -0.01141 -0.90603 Item Value Threshold Converged? Maximum Force 0.007114 0.000450 NO RMS Force 0.001368 0.000300 NO Maximum Displacement 0.235899 0.001800 NO RMS Displacement 0.040913 0.001200 NO Predicted change in Energy=-1.557531D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.445026 0.028863 -0.123318 2 7 0 -0.282224 -0.156776 1.314222 3 6 0 0.732539 0.412148 2.089916 4 6 0 0.389034 0.087654 3.508767 5 6 0 1.057859 0.401912 4.682237 6 6 0 0.480196 -0.025691 5.884732 7 6 0 -0.724038 -0.741285 5.894035 8 6 0 -1.391522 -1.051608 4.702274 9 6 0 -0.811701 -0.622172 3.517693 10 6 0 -1.276680 -0.773414 2.106606 11 8 0 -2.277537 -1.305114 1.676687 12 1 0 -2.326375 -1.602291 4.699996 13 1 0 -1.147505 -1.057396 6.842827 14 1 0 0.969681 0.203465 6.826826 15 1 0 1.989029 0.958587 4.662193 16 8 0 1.692144 1.023554 1.658531 17 6 0 -0.484996 1.535448 -0.441823 18 7 0 0.351356 1.970249 -1.456408 19 6 0 1.492348 1.340631 -1.980592 20 6 0 1.801899 -0.012870 -1.383568 21 6 0 0.531651 -0.782395 -0.999710 22 1 0 0.786617 -1.711307 -0.481603 23 1 0 0.003416 -1.073513 -1.916034 24 1 0 2.414506 0.169765 -0.493385 25 1 0 2.402533 -0.565735 -2.108750 26 8 0 2.153471 1.893607 -2.835363 27 1 0 0.221436 2.936331 -1.743893 28 8 0 -1.262771 2.284222 0.116611 29 1 0 -1.465886 -0.322185 -0.314416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.458591 0.000000 3 C 2.536133 1.398256 0.000000 4 C 3.727084 2.307891 1.495470 0.000000 5 C 5.048880 3.667626 2.612674 1.386765 0.000000 6 C 6.079118 4.635518 3.828316 2.380413 1.400904 7 C 6.072851 4.638053 4.233597 2.759633 2.439367 8 C 5.034840 3.675617 3.671325 2.427500 2.848261 9 C 3.716889 2.313488 2.343724 1.394883 2.429026 10 C 2.511545 1.413173 2.332980 2.341388 3.669515 11 O 2.894410 2.330522 3.490029 3.522346 4.803346 12 H 5.428121 4.210882 4.497491 3.412972 3.933215 13 H 7.085239 5.667918 5.318297 3.845523 3.414873 14 H 7.094814 5.664437 4.747430 3.370471 2.155555 15 H 5.448865 4.196610 2.914442 2.156131 1.085066 16 O 2.954978 2.325910 1.216862 2.448954 3.151437 17 C 1.540403 2.447127 3.025541 4.297347 5.470036 18 N 2.486028 3.549937 3.892223 5.310231 6.375092 19 C 2.987243 4.030774 4.243634 5.737623 6.742646 20 C 2.576556 3.412089 3.659135 5.093254 6.125327 21 C 1.542757 2.531417 3.318596 4.593875 5.827864 22 H 2.161829 2.604607 3.335371 4.395155 5.586100 23 H 2.151781 3.369948 4.334333 5.561068 6.842946 24 H 2.886819 3.262886 3.092120 4.486257 5.355506 25 H 3.521942 4.369428 4.623195 6.003132 6.990135 26 O 4.193405 5.230272 5.335930 6.828081 7.742082 27 H 3.394673 4.378705 4.618531 5.977750 6.958307 28 O 2.410999 2.890366 3.373404 4.365786 5.456496 29 H 1.096316 2.020118 3.339630 4.269124 5.644479 6 7 8 9 10 6 C 0.000000 7 C 1.400836 0.000000 8 C 2.440090 1.400760 0.000000 9 C 2.761822 2.380940 1.387025 0.000000 10 C 4.233195 3.827671 2.613058 1.493401 0.000000 11 O 5.191306 4.529601 3.162826 2.450385 1.212126 12 H 3.430175 2.175900 1.084991 2.157013 2.917973 13 H 2.152155 1.086028 2.154424 3.370267 4.746485 14 H 1.086117 2.152054 3.415290 3.847773 5.317979 15 H 2.177150 3.430413 3.933271 3.413616 4.493964 16 O 4.520011 5.185758 4.804130 3.526207 3.499112 17 C 6.587416 6.736746 5.828926 4.521043 3.528753 18 N 7.608726 7.908091 7.078037 5.728441 4.782600 19 C 8.047025 8.441356 7.661607 6.276335 5.370465 20 C 7.387506 7.737859 6.950856 5.587891 4.715654 21 C 6.926095 7.007294 6.023595 4.715633 3.594349 22 H 6.592831 6.623578 5.661456 4.442433 3.440301 23 H 7.885252 7.850907 6.763752 5.513031 4.232061 24 H 6.667843 7.174929 6.555340 5.208102 4.612418 25 H 8.239100 8.593650 7.811592 6.480073 5.599015 26 O 9.084251 9.561648 8.835001 7.448672 6.580426 27 H 8.187579 8.529755 7.749733 6.435419 5.552739 28 O 6.453282 6.543894 5.672093 4.496437 3.648206 29 H 6.504197 6.266645 5.069987 3.899103 2.469970 11 12 13 14 15 11 O 0.000000 12 H 3.038272 0.000000 13 H 5.294085 2.505667 0.000000 14 H 6.272493 4.318350 2.464246 0.000000 15 H 5.678132 5.018191 4.319398 2.508967 0.000000 16 O 4.602325 5.682786 6.266648 5.282591 3.018997 17 C 3.971156 6.298760 7.760662 7.531501 5.701275 18 N 5.239787 7.604906 8.960498 8.492103 6.414259 19 C 5.881130 8.238549 9.516937 8.895894 6.672274 20 C 5.260880 7.521878 8.801341 8.255299 6.126171 21 C 3.915083 6.428622 8.024997 7.900535 6.100173 22 H 3.769914 6.045790 7.603664 7.557315 5.918849 23 H 4.261928 7.034158 8.834168 8.888304 7.165554 24 H 5.375849 7.251713 8.247051 7.461510 5.232901 25 H 6.064591 8.354402 9.642366 9.082359 6.952712 26 O 7.086907 9.437794 10.642942 9.880072 7.557423 27 H 5.994589 8.283365 9.568470 9.026940 6.933527 28 O 4.043132 6.102757 7.511436 7.371592 5.744025 29 H 2.364195 5.246278 7.201946 7.563440 6.192209 16 17 18 19 20 16 O 0.000000 17 C 3.068136 0.000000 18 N 3.520908 1.384890 0.000000 19 C 3.658371 2.513096 1.404652 0.000000 20 C 3.215679 2.917887 2.458076 1.511365 0.000000 21 C 3.416788 2.591757 2.796091 2.528301 1.533964 22 H 3.588819 3.487120 3.833217 3.472658 2.174633 23 H 4.475155 3.036203 3.097871 2.837108 2.154768 24 H 2.425181 3.205442 2.902713 2.105490 1.095933 25 H 4.150048 3.940995 3.326273 2.116387 1.091929 26 O 4.600533 3.580338 2.270464 1.213878 2.421976 27 H 4.171114 2.038849 1.016289 2.053656 3.365336 28 O 3.563471 1.215502 2.275605 3.588775 4.113317 29 H 3.959379 2.104561 3.140345 3.780509 3.452127 21 22 23 24 25 21 C 0.000000 22 H 1.093765 0.000000 23 H 1.097011 1.754360 0.000000 24 H 2.169820 2.487689 3.063173 0.000000 25 H 2.185660 2.563420 2.459826 1.774967 0.000000 26 O 3.627797 4.517066 3.777792 2.919697 2.576502 27 H 3.805123 4.849057 4.019455 3.745293 4.141832 28 O 3.724280 4.530133 4.124229 4.285486 5.148683 29 H 2.161382 2.651676 2.299679 3.915544 4.271255 26 27 28 29 26 O 0.000000 27 H 2.451804 0.000000 28 O 4.531826 2.467711 0.000000 29 H 4.936057 3.938069 2.649603 0.000000 Stoichiometry C13H10N2O4 Framework group C1[X(C13H10N2O4)] Deg. of freedom 81 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 -1.235157 1.036886 0.193820 2 7 0 0.135977 0.541663 0.241096 3 6 0 0.515257 -0.795119 0.085273 4 6 0 2.009810 -0.789464 0.033223 5 6 0 2.901132 -1.843082 -0.102983 6 6 0 4.265880 -1.528932 -0.139115 7 6 0 4.705258 -0.202414 -0.040955 8 6 0 3.795382 0.853916 0.094773 9 6 0 2.446671 0.531858 0.127877 10 6 0 1.247382 1.414494 0.241471 11 8 0 1.183052 2.622034 0.324891 12 1 0 4.126296 1.884619 0.167943 13 1 0 5.770005 0.008968 -0.073965 14 1 0 4.997180 -2.324398 -0.249039 15 1 0 2.548405 -2.866309 -0.180156 16 8 0 -0.246041 -1.742599 0.026460 17 6 0 -1.899356 0.575214 -1.117112 18 7 0 -3.142742 -0.022735 -0.997253 19 6 0 -3.724195 -0.613880 0.136550 20 6 0 -2.891188 -0.529583 1.394810 21 6 0 -2.070298 0.764504 1.462065 22 1 0 -1.405076 0.753198 2.330208 23 1 0 -2.753771 1.610374 1.606295 24 1 0 -2.223510 -1.398620 1.387637 25 1 0 -3.567622 -0.620708 2.247127 26 8 0 -4.808559 -1.152990 0.052790 27 1 0 -3.625381 -0.203280 -1.873212 28 8 0 -1.391545 0.793192 -2.199728 29 1 0 -1.113899 2.120169 0.076769 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9152626 0.2355379 0.2159045 Standard basis: 6-31G(d) (6D, 7F) There are 305 symmetry adapted cartesian basis functions of A symmetry. There are 305 symmetry adapted basis functions of A symmetry. 305 basis functions, 572 primitive gaussians, 305 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1402.2933349532 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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. NBasis= 305 RedAO= T EigKep= 3.77D-04 NBF= 305 NBsUse= 305 1.00D-06 EigRej= -1.00D+00 NBFU= 305 Initial guess from the checkpoint file: "/scratch/webmo-13362/379056/Gau-5613.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999380 -0.035176 -0.001048 -0.000782 Ang= -4.03 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) = -911.870384566 A.U. after 13 cycles NFock= 13 Conv=0.51D-08 -V/T= 2.0092 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 -0.000663292 -0.000908851 0.000120372 2 7 -0.001898283 -0.000000144 -0.002945033 3 6 0.002438016 -0.001250686 0.004795312 4 6 0.000962130 0.001930469 -0.002608788 5 6 0.000000576 -0.000442208 0.000159698 6 6 -0.000064481 -0.000001720 0.000061479 7 6 0.000006419 -0.000031031 0.000181917 8 6 0.000146679 -0.000121017 0.000017464 9 6 -0.001455360 -0.000512882 -0.001449324 10 6 0.001047390 0.000262064 0.002364949 11 8 -0.000356318 -0.000196031 -0.000252943 12 1 -0.000346609 -0.000099398 -0.000104124 13 1 -0.000068481 -0.000045541 0.000116963 14 1 0.000170077 -0.000035189 0.000007438 15 1 0.000198371 0.000231752 -0.000000764 16 8 -0.000680082 0.000861127 -0.000494605 17 6 -0.001847286 0.000223298 0.001182044 18 7 0.001516699 0.000802440 -0.000814742 19 6 -0.001956662 -0.000348632 -0.001890647 20 6 -0.000386873 -0.000000293 0.001740991 21 6 -0.000251898 -0.000278575 -0.000893682 22 1 0.000174505 -0.000176218 0.000091325 23 1 -0.000413504 0.000469392 0.000177795 24 1 0.000623757 -0.000168817 0.000113985 25 1 0.000602224 -0.000077934 -0.000086194 26 8 0.000573360 0.000389848 0.000761968 27 1 -0.000002018 0.000289542 0.000142461 28 8 0.001233822 -0.000452378 -0.000872058 29 1 0.000697122 -0.000312389 0.000376744 ------------------------------------------------------------------- Cartesian Forces: Max 0.004795312 RMS 0.001043930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002693565 RMS 0.000431236 Search for a local minimum. Step number 8 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 DE= -1.51D-03 DEPred=-1.56D-03 R= 9.69D-01 TightC=F SS= 1.41D+00 RLast= 3.08D-01 DXNew= 2.3815D+00 9.2410D-01 Trust test= 9.69D-01 RLast= 3.08D-01 DXMaxT set to 1.42D+00 ITU= 1 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00289 0.00448 0.00592 0.01015 0.01365 Eigenvalues --- 0.01608 0.02048 0.02069 0.02296 0.02336 Eigenvalues --- 0.02688 0.02698 0.02717 0.02728 0.02740 Eigenvalues --- 0.02786 0.02816 0.02839 0.02856 0.02889 Eigenvalues --- 0.03376 0.03999 0.04401 0.04883 0.05314 Eigenvalues --- 0.05692 0.07104 0.08598 0.08776 0.09334 Eigenvalues --- 0.11778 0.15712 0.15979 0.15998 0.16000 Eigenvalues --- 0.16004 0.18056 0.19947 0.21428 0.22002 Eigenvalues --- 0.22446 0.23153 0.23453 0.24541 0.24807 Eigenvalues --- 0.24915 0.24993 0.25036 0.25942 0.26814 Eigenvalues --- 0.27162 0.28278 0.29187 0.30656 0.31222 Eigenvalues --- 0.31590 0.31740 0.32111 0.32328 0.32776 Eigenvalues --- 0.32811 0.33227 0.33406 0.40640 0.43560 Eigenvalues --- 0.44380 0.45364 0.46543 0.47794 0.49065 Eigenvalues --- 0.49575 0.50124 0.50883 0.54382 0.55143 Eigenvalues --- 0.56734 0.57631 0.98599 1.00394 1.00840 Eigenvalues --- 1.03603 RFO step: Lambda=-3.51895401D-04 EMin= 2.88856342D-03 Quartic linear search produced a step of 0.00335. Iteration 1 RMS(Cart)= 0.02976035 RMS(Int)= 0.00037182 Iteration 2 RMS(Cart)= 0.00049487 RMS(Int)= 0.00005367 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00005367 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75634 -0.00020 0.00002 0.00065 0.00067 2.75700 R2 2.91094 0.00068 0.00000 0.00283 0.00277 2.91371 R3 2.91539 -0.00011 0.00004 0.00003 -0.00001 2.91537 R4 2.07174 -0.00061 0.00001 -0.00145 -0.00145 2.07029 R5 2.64232 0.00269 0.00004 0.00732 0.00737 2.64970 R6 2.67051 0.00023 0.00000 0.00026 0.00026 2.67077 R7 2.82603 -0.00230 -0.00002 -0.00615 -0.00616 2.81987 R8 2.29954 0.00007 0.00001 0.00056 0.00057 2.30011 R9 2.62061 0.00023 0.00001 0.00051 0.00052 2.62113 R10 2.63595 0.00121 0.00002 0.00233 0.00234 2.63828 R11 2.64733 0.00020 0.00001 0.00044 0.00046 2.64778 R12 2.05048 0.00029 0.00000 0.00098 0.00098 2.05146 R13 2.64720 0.00023 0.00001 0.00035 0.00035 2.64755 R14 2.05246 0.00008 0.00000 0.00028 0.00028 2.05274 R15 2.64705 0.00027 0.00001 0.00063 0.00064 2.64769 R16 2.05230 0.00014 0.00000 0.00052 0.00052 2.05281 R17 2.62110 0.00020 0.00001 0.00035 0.00036 2.62146 R18 2.05034 0.00035 0.00001 0.00121 0.00122 2.05155 R19 2.82212 -0.00149 -0.00001 -0.00459 -0.00462 2.81750 R20 2.29059 0.00047 0.00000 0.00084 0.00085 2.29143 R21 2.61706 0.00111 0.00001 0.00336 0.00340 2.62046 R22 2.29697 -0.00147 0.00000 -0.00150 -0.00150 2.29546 R23 2.65441 -0.00062 0.00000 -0.00081 -0.00072 2.65369 R24 1.92051 0.00024 0.00000 0.00063 0.00063 1.92114 R25 2.85607 0.00082 0.00001 0.00245 0.00253 2.85860 R26 2.29390 -0.00005 0.00000 0.00001 0.00001 2.29391 R27 2.89877 0.00012 -0.00002 -0.00116 -0.00120 2.89757 R28 2.07101 0.00041 0.00001 0.00125 0.00126 2.07227 R29 2.06345 0.00043 0.00000 0.00147 0.00148 2.06492 R30 2.06692 0.00023 -0.00002 -0.00027 -0.00029 2.06663 R31 2.07305 -0.00007 0.00001 0.00008 0.00008 2.07313 A1 1.90833 -0.00007 -0.00007 -0.00327 -0.00330 1.90503 A2 2.00676 -0.00003 0.00004 0.00265 0.00274 2.00950 A3 1.80799 0.00005 0.00009 0.00309 0.00315 1.81114 A4 1.99684 -0.00007 -0.00001 -0.00519 -0.00538 1.99147 A5 1.82655 0.00033 0.00002 0.00732 0.00740 1.83395 A6 1.89874 -0.00015 -0.00005 -0.00322 -0.00322 1.89552 A7 2.18459 0.00037 0.00002 0.00395 0.00395 2.18854 A8 2.12894 0.00049 0.00000 0.00111 0.00109 2.13003 A9 1.95755 -0.00085 -0.00001 -0.00426 -0.00425 1.95330 A10 1.84559 0.00009 0.00000 0.00160 0.00156 1.84716 A11 2.18962 -0.00070 0.00000 -0.00209 -0.00219 2.18743 A12 2.24785 0.00062 0.00000 0.00083 0.00073 2.24858 A13 2.26906 0.00014 0.00001 0.00152 0.00151 2.27057 A14 1.89043 0.00018 0.00000 -0.00013 -0.00012 1.89031 A15 2.12359 -0.00032 -0.00001 -0.00132 -0.00133 2.12226 A16 2.04688 0.00013 0.00001 0.00062 0.00063 2.04752 A17 2.11124 -0.00007 -0.00001 -0.00022 -0.00023 2.11101 A18 2.12506 -0.00006 0.00000 -0.00039 -0.00040 2.12466 A19 2.11309 0.00016 0.00000 0.00047 0.00047 2.11356 A20 2.08784 -0.00019 0.00000 -0.00088 -0.00088 2.08696 A21 2.08225 0.00003 0.00000 0.00042 0.00042 2.08267 A22 2.11432 -0.00003 0.00000 -0.00044 -0.00045 2.11387 A23 2.08253 0.00003 0.00000 0.00021 0.00021 2.08274 A24 2.08633 0.00000 0.00001 0.00023 0.00024 2.08657 A25 2.04747 0.00005 0.00001 0.00017 0.00018 2.04765 A26 2.12328 0.00009 0.00000 0.00066 0.00066 2.12394 A27 2.11243 -0.00013 -0.00001 -0.00083 -0.00084 2.11159 A28 2.12101 0.00002 0.00000 0.00050 0.00051 2.12151 A29 1.88968 0.00024 0.00001 0.00051 0.00050 1.89019 A30 2.27242 -0.00026 -0.00001 -0.00101 -0.00101 2.27141 A31 1.84057 0.00033 0.00000 0.00225 0.00225 1.84282 A32 2.18167 -0.00027 -0.00001 -0.00153 -0.00155 2.18012 A33 2.26093 -0.00006 0.00001 -0.00074 -0.00072 2.26021 A34 2.02960 0.00020 -0.00001 0.00122 0.00108 2.03069 A35 2.12246 0.00055 0.00002 0.00247 0.00253 2.12499 A36 2.12893 -0.00073 -0.00001 -0.00336 -0.00333 2.12560 A37 2.24365 -0.00042 0.00000 -0.00170 -0.00166 2.24199 A38 2.01361 0.00008 -0.00001 -0.00116 -0.00121 2.01240 A39 2.00907 0.00032 0.00002 0.00133 0.00132 2.01038 A40 2.00466 0.00017 -0.00001 -0.00097 -0.00115 2.00351 A41 2.09554 -0.00003 0.00001 0.00059 0.00026 2.09580 A42 2.18288 -0.00014 0.00000 -0.00024 -0.00059 2.18229 A43 1.95898 0.00009 -0.00001 -0.00513 -0.00519 1.95379 A44 1.86096 0.00022 0.00000 0.00334 0.00338 1.86434 A45 1.87942 -0.00030 0.00001 -0.00071 -0.00070 1.87872 A46 1.92114 0.00003 0.00004 0.00448 0.00453 1.92567 A47 1.94732 0.00024 -0.00002 0.00240 0.00240 1.94973 A48 1.89267 -0.00029 -0.00002 -0.00450 -0.00452 1.88815 A49 1.98514 -0.00015 -0.00003 -0.00740 -0.00764 1.97751 A50 1.90189 0.00010 0.00002 0.00307 0.00314 1.90503 A51 1.88516 -0.00028 0.00004 -0.00171 -0.00160 1.88356 A52 1.93002 -0.00023 -0.00004 -0.00029 -0.00025 1.92978 A53 1.89953 0.00047 0.00001 0.00346 0.00349 1.90302 A54 1.85724 0.00011 0.00001 0.00354 0.00352 1.86076 D1 -0.93965 0.00028 -0.00013 0.01689 0.01682 -0.92283 D2 2.02208 0.00035 -0.00006 0.02228 0.02230 2.04438 D3 1.33437 0.00008 -0.00018 0.00893 0.00868 1.34305 D4 -1.98708 0.00015 -0.00011 0.01432 0.01415 -1.97293 D5 -2.87943 -0.00008 -0.00016 0.00844 0.00827 -2.87115 D6 0.08230 -0.00002 -0.00009 0.01384 0.01375 0.09606 D7 2.27532 -0.00034 -0.00003 -0.03206 -0.03209 2.24323 D8 -0.93602 -0.00006 -0.00043 -0.02707 -0.02749 -0.96350 D9 -0.00404 -0.00016 -0.00001 -0.02838 -0.02841 -0.03245 D10 3.06780 0.00011 -0.00040 -0.02340 -0.02380 3.04400 D11 -2.08038 -0.00015 0.00005 -0.02643 -0.02638 -2.10676 D12 0.99146 0.00012 -0.00035 -0.02145 -0.02177 0.96969 D13 -1.62873 0.00042 0.00016 0.04304 0.04319 -1.58554 D14 0.53319 0.00009 0.00010 0.03975 0.03984 0.57303 D15 2.54398 0.00012 0.00015 0.04461 0.04477 2.58875 D16 0.60144 0.00021 0.00008 0.03590 0.03594 0.63738 D17 2.76336 -0.00012 0.00002 0.03261 0.03259 2.79595 D18 -1.50904 -0.00009 0.00007 0.03747 0.03752 -1.47152 D19 2.63661 0.00047 0.00006 0.03975 0.03978 2.67639 D20 -1.48466 0.00014 0.00000 0.03646 0.03643 -1.44823 D21 0.52613 0.00018 0.00004 0.04133 0.04137 0.56749 D22 3.01763 0.00008 0.00009 0.00469 0.00479 3.02242 D23 -0.13934 0.00058 0.00006 0.02657 0.02661 -0.11274 D24 0.04062 -0.00008 0.00003 -0.00064 -0.00060 0.04002 D25 -3.11635 0.00041 0.00000 0.02124 0.02122 -3.09513 D26 -3.02446 -0.00012 -0.00007 -0.00727 -0.00734 -3.03181 D27 0.12198 -0.00006 -0.00010 -0.00466 -0.00475 0.11723 D28 -0.04144 0.00004 -0.00001 -0.00181 -0.00183 -0.04327 D29 3.10501 0.00010 -0.00004 0.00081 0.00076 3.10577 D30 3.13460 -0.00005 -0.00005 -0.00241 -0.00247 3.13213 D31 -0.02309 0.00010 -0.00004 0.00300 0.00295 -0.02014 D32 0.00908 -0.00055 -0.00002 -0.02524 -0.02529 -0.01621 D33 3.13457 -0.00040 -0.00001 -0.01983 -0.01987 3.11471 D34 3.12614 0.00018 -0.00001 0.00684 0.00683 3.13297 D35 -0.01306 0.00014 0.00001 0.00531 0.00532 -0.00774 D36 0.00250 0.00001 -0.00002 0.00079 0.00077 0.00328 D37 -3.13670 -0.00002 -0.00001 -0.00073 -0.00074 -3.13743 D38 -3.13104 -0.00011 0.00002 -0.00402 -0.00399 -3.13504 D39 -0.00143 -0.00008 0.00003 -0.00416 -0.00413 -0.00555 D40 -0.00394 0.00003 0.00003 0.00088 0.00091 -0.00303 D41 3.12568 0.00005 0.00004 0.00074 0.00077 3.12645 D42 0.00014 -0.00004 0.00000 -0.00158 -0.00158 -0.00144 D43 -3.13702 -0.00008 0.00000 -0.00314 -0.00314 -3.14016 D44 3.13932 0.00000 -0.00001 -0.00004 -0.00006 3.13927 D45 0.00216 -0.00004 -0.00002 -0.00160 -0.00162 0.00055 D46 -0.00147 0.00002 0.00001 0.00075 0.00075 -0.00072 D47 -3.13970 0.00001 0.00000 0.00030 0.00030 -3.13940 D48 3.13570 0.00006 0.00001 0.00230 0.00230 3.13800 D49 -0.00253 0.00005 0.00000 0.00185 0.00185 -0.00068 D50 0.00015 0.00002 0.00000 0.00091 0.00091 0.00106 D51 -3.13774 0.00001 -0.00001 0.00088 0.00088 -3.13686 D52 3.13837 0.00003 0.00001 0.00136 0.00137 3.13974 D53 0.00048 0.00003 0.00000 0.00133 0.00133 0.00182 D54 0.00249 -0.00004 -0.00002 -0.00171 -0.00173 0.00077 D55 -3.12421 -0.00008 -0.00004 -0.00155 -0.00158 -3.12579 D56 3.14040 -0.00004 -0.00001 -0.00168 -0.00169 3.13872 D57 0.01370 -0.00007 -0.00002 -0.00152 -0.00154 0.01216 D58 0.02513 0.00006 -0.00001 0.00383 0.00382 0.02895 D59 -3.12162 0.00000 0.00001 0.00105 0.00107 -3.12055 D60 -3.12983 0.00009 0.00000 0.00370 0.00369 -3.12614 D61 0.00661 0.00003 0.00003 0.00091 0.00093 0.00754 D62 -0.35140 0.00020 -0.00009 0.01318 0.01312 -0.33827 D63 2.99801 0.00031 -0.00014 0.02234 0.02221 3.02022 D64 2.86023 -0.00013 0.00031 0.00792 0.00826 2.86849 D65 -0.07355 -0.00002 0.00026 0.01708 0.01735 -0.05621 D66 0.04537 -0.00023 0.00010 -0.00377 -0.00366 0.04171 D67 -3.08114 0.00041 -0.00008 0.03883 0.03876 -3.04238 D68 2.97960 -0.00036 0.00015 -0.01316 -0.01299 2.96661 D69 -0.14691 0.00028 -0.00003 0.02945 0.02943 -0.11747 D70 0.58479 0.00028 0.00000 0.01046 0.01044 0.59523 D71 -1.52013 0.00005 -0.00004 0.00579 0.00573 -1.51440 D72 2.73475 0.00043 -0.00002 0.00967 0.00962 2.74437 D73 -2.57275 -0.00040 0.00019 -0.03458 -0.03439 -2.60714 D74 1.60551 -0.00062 0.00015 -0.03926 -0.03909 1.56641 D75 -0.42280 -0.00025 0.00016 -0.03538 -0.03520 -0.45800 D76 -0.89714 -0.00031 -0.00008 -0.02763 -0.02771 -0.92486 D77 -3.04373 -0.00016 -0.00005 -0.02602 -0.02608 -3.06981 D78 1.20528 -0.00043 -0.00005 -0.03219 -0.03227 1.17301 D79 1.17264 0.00004 -0.00006 -0.02373 -0.02380 1.14884 D80 -0.97396 0.00019 -0.00003 -0.02213 -0.02216 -0.99612 D81 -3.00813 -0.00009 -0.00003 -0.02829 -0.02835 -3.03649 D82 -3.00845 -0.00015 -0.00007 -0.02480 -0.02486 -3.03331 D83 1.12815 0.00000 -0.00005 -0.02319 -0.02322 1.10492 D84 -0.90603 -0.00027 -0.00004 -0.02936 -0.02942 -0.93545 Item Value Threshold Converged? Maximum Force 0.002694 0.000450 NO RMS Force 0.000431 0.000300 NO Maximum Displacement 0.137931 0.001800 NO RMS Displacement 0.029864 0.001200 NO Predicted change in Energy=-1.817899D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.465835 0.027264 -0.132077 2 7 0 -0.294905 -0.149813 1.305957 3 6 0 0.718667 0.431587 2.081003 4 6 0 0.386143 0.103875 3.498298 5 6 0 1.056740 0.422623 4.669873 6 6 0 0.492575 -0.018778 5.874072 7 6 0 -0.701952 -0.750744 5.888116 8 6 0 -1.372586 -1.064995 4.698757 9 6 0 -0.805346 -0.623662 3.512235 10 6 0 -1.276383 -0.777529 2.106035 11 8 0 -2.273390 -1.321883 1.681780 12 1 0 -2.300918 -1.627849 4.699031 13 1 0 -1.115024 -1.076973 6.838379 14 1 0 0.986530 0.211539 6.813714 15 1 0 1.980612 0.992216 4.647111 16 8 0 1.657631 1.072276 1.645853 17 6 0 -0.496534 1.534409 -0.456000 18 7 0 0.365790 1.967609 -1.451812 19 6 0 1.510584 1.328431 -1.954679 20 6 0 1.794375 -0.030187 -1.353101 21 6 0 0.504894 -0.786722 -1.012525 22 1 0 0.734626 -1.732381 -0.513586 23 1 0 -0.016752 -1.041798 -1.943304 24 1 0 2.386147 0.141780 -0.446039 25 1 0 2.412541 -0.584389 -2.063556 26 8 0 2.218179 1.894520 -2.762373 27 1 0 0.255686 2.939361 -1.729471 28 8 0 -1.282436 2.288089 0.082363 29 1 0 -1.486204 -0.325192 -0.318764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.458944 0.000000 3 C 2.542488 1.402159 0.000000 4 C 3.729794 2.309663 1.492211 0.000000 5 C 5.053046 3.670225 2.610867 1.387043 0.000000 6 C 6.082310 4.637345 3.826398 2.381317 1.401146 7 C 6.074848 4.639287 4.232042 2.761440 2.440062 8 C 5.035095 3.675601 3.669568 2.429091 2.848765 9 C 3.717524 2.313600 2.341920 1.396119 2.429444 10 C 2.512733 1.413313 2.332984 2.340783 3.668391 11 O 2.894396 2.330106 3.490908 3.522164 4.802267 12 H 5.426466 4.209706 4.495914 3.414809 3.934355 13 H 7.087174 5.669207 5.317029 3.847602 3.415810 14 H 7.098404 5.666396 4.745391 3.371059 2.155352 15 H 5.454986 4.200656 2.914055 2.156676 1.085585 16 O 2.960100 2.328395 1.217165 2.446637 3.150844 17 C 1.541867 2.445761 3.021475 4.296745 5.470219 18 N 2.489626 3.539108 3.868419 5.289377 6.351333 19 C 2.986829 4.009581 4.209298 5.700778 6.701579 20 C 2.569581 3.383783 3.628147 5.053431 6.084846 21 C 1.542750 2.533908 3.331650 4.599434 5.835812 22 H 2.164026 2.622060 3.378595 4.425889 5.622815 23 H 2.150608 3.380933 4.348190 5.575476 6.857917 24 H 2.871495 3.215984 3.041450 4.422584 5.293275 25 H 3.519912 4.344277 4.591164 5.959381 6.941998 26 O 4.196312 5.200596 5.277026 6.764523 7.665097 27 H 3.398907 4.365773 4.585084 5.948662 6.922952 28 O 2.413327 2.900994 3.383131 4.384468 5.476948 29 H 1.095550 2.022293 3.345602 4.273142 5.649096 6 7 8 9 10 6 C 0.000000 7 C 1.401024 0.000000 8 C 2.440238 1.401099 0.000000 9 C 2.762021 2.381523 1.387216 0.000000 10 C 4.231196 3.825549 2.610382 1.490956 0.000000 11 O 5.188830 4.526465 3.159049 2.448108 1.212574 12 H 3.431244 2.177138 1.085636 2.157223 2.914848 13 H 2.152682 1.086302 2.155102 3.371146 4.744552 14 H 1.086262 2.152601 3.415847 3.848136 5.316134 15 H 2.177566 3.431348 3.934300 3.414757 4.494116 16 O 4.519467 5.185347 4.803161 3.525030 3.498855 17 C 6.592460 6.746253 5.839167 4.527639 3.537972 18 N 7.591468 7.899624 7.074470 5.720840 4.784432 19 C 8.008786 8.409977 7.636056 6.249908 5.356459 20 C 7.343489 7.693248 6.908360 5.548175 4.685477 21 C 6.929293 7.005471 6.018397 4.713467 3.591441 22 H 6.617945 6.633940 5.661648 4.450619 3.437778 23 H 7.900465 7.866725 6.779070 5.528076 4.248960 24 H 6.599636 7.103132 6.484851 5.141931 4.557668 25 H 8.186093 8.541477 7.764473 6.437840 5.570544 26 O 9.012580 9.505554 8.793223 7.406325 6.561495 27 H 8.162143 8.518309 7.746499 6.426228 5.556403 28 O 6.481990 6.578620 5.706346 4.524370 3.673323 29 H 6.508508 6.270686 5.073039 3.902461 2.475537 11 12 13 14 15 11 O 0.000000 12 H 3.032849 0.000000 13 H 5.290775 2.507313 0.000000 14 H 6.270185 4.320017 2.465239 0.000000 15 H 5.678448 5.019853 4.320435 2.508351 0.000000 16 O 4.602848 5.681784 6.266515 5.281859 3.019648 17 C 3.985689 6.311102 7.772374 7.536459 5.698417 18 N 5.254086 7.607333 8.954862 8.472782 6.384035 19 C 5.879324 8.218211 9.486709 8.854762 6.627035 20 C 5.236954 7.480123 8.755609 8.210232 6.089542 21 C 3.906985 6.418874 8.021537 7.904336 6.113414 22 H 3.746505 6.032978 7.609346 7.584960 5.967303 23 H 4.279263 7.048509 8.850163 8.902966 7.180546 24 H 5.327401 7.181358 8.173512 7.393769 5.179563 25 H 6.043954 8.308916 9.588055 9.026236 6.906902 26 O 7.090129 9.407543 10.588411 9.800553 7.468001 27 H 6.015900 8.289829 9.561268 8.997843 6.886766 28 O 4.070875 6.138851 7.549531 7.400768 5.758793 29 H 2.369648 5.247755 7.206083 7.568008 6.197926 16 17 18 19 20 16 O 0.000000 17 C 3.044959 0.000000 18 N 3.473615 1.386689 0.000000 19 C 3.612626 2.513362 1.404271 0.000000 20 C 3.198100 2.915649 2.458004 1.512705 0.000000 21 C 3.442623 2.588480 2.792609 2.524469 1.533329 22 H 3.658035 3.491560 3.834871 3.470941 2.173780 23 H 4.489423 3.013156 3.073180 2.819730 2.156821 24 H 2.402618 3.201462 2.902942 2.109679 1.096598 25 H 4.132087 3.941606 3.328079 2.117607 1.092711 26 O 4.519155 3.580322 2.270299 1.213885 2.422841 27 H 4.104177 2.039964 1.016622 2.054405 3.365625 28 O 3.544954 1.214706 2.274434 3.587679 4.111170 29 H 3.961859 2.111018 3.157628 3.793603 3.452401 21 22 23 24 25 21 C 0.000000 22 H 1.093612 0.000000 23 H 1.097055 1.756578 0.000000 24 H 2.173047 2.498913 3.068645 0.000000 25 H 2.187401 2.556500 2.474904 1.773240 0.000000 26 O 3.631305 4.518007 3.779915 2.909590 2.582849 27 H 3.802606 4.851076 3.996195 3.743330 4.144930 28 O 3.721262 4.537386 4.097979 4.283030 5.148684 29 H 2.158421 2.636327 2.304765 3.902481 4.279216 26 27 28 29 26 O 0.000000 27 H 2.451522 0.000000 28 O 4.527883 2.464288 0.000000 29 H 4.961935 3.959997 2.651728 0.000000 Stoichiometry C13H10N2O4 Framework group C1[X(C13H10N2O4)] Deg. of freedom 81 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 -1.236443 1.063581 0.176672 2 7 0 0.130682 0.556465 0.224854 3 6 0 0.504515 -0.786489 0.073951 4 6 0 1.996022 -0.791287 0.028360 5 6 0 2.882480 -1.850533 -0.098447 6 6 0 4.249791 -1.545373 -0.121808 7 6 0 4.697573 -0.221555 -0.022480 8 6 0 3.793196 0.841236 0.102643 9 6 0 2.441960 0.528150 0.125182 10 6 0 1.250553 1.418632 0.227850 11 8 0 1.195639 2.627282 0.308376 12 1 0 4.129645 1.870817 0.175928 13 1 0 5.764270 -0.017430 -0.045755 14 1 0 4.976336 -2.346763 -0.221171 15 1 0 2.524045 -2.872237 -0.176794 16 8 0 -0.264588 -1.726397 -0.006931 17 6 0 -1.909844 0.579829 -1.123277 18 7 0 -3.141282 -0.042291 -0.983876 19 6 0 -3.700663 -0.624209 0.165229 20 6 0 -2.855218 -0.502338 1.413688 21 6 0 -2.072551 0.815715 1.449292 22 1 0 -1.415076 0.848672 2.322578 23 1 0 -2.778713 1.648375 1.556720 24 1 0 -2.165725 -1.355055 1.414460 25 1 0 -3.520362 -0.600881 2.275018 26 8 0 -4.754441 -1.222396 0.092845 27 1 0 -3.621382 -0.255488 -1.854261 28 8 0 -1.421317 0.794593 -2.214482 29 1 0 -1.109406 2.143967 0.046837 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9059493 0.2372638 0.2169378 Standard basis: 6-31G(d) (6D, 7F) There are 305 symmetry adapted cartesian basis functions of A symmetry. There are 305 symmetry adapted basis functions of A symmetry. 305 basis functions, 572 primitive gaussians, 305 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1403.1803144591 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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. NBasis= 305 RedAO= T EigKep= 3.77D-04 NBF= 305 NBsUse= 305 1.00D-06 EigRej= -1.00D+00 NBFU= 305 Initial guess from the checkpoint file: "/scratch/webmo-13362/379056/Gau-5613.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.004287 -0.000955 0.000002 Ang= 0.50 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) = -911.870509682 A.U. after 12 cycles NFock= 12 Conv=0.74D-08 -V/T= 2.0092 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 -0.000173792 -0.000255032 -0.000191778 2 7 -0.000118362 -0.000477419 -0.000827172 3 6 0.000542575 0.001396469 0.001683760 4 6 0.000127135 0.000275791 -0.001165313 5 6 0.000278914 -0.000348397 0.000014876 6 6 -0.000082456 0.000027152 -0.000012399 7 6 0.000041705 -0.000032071 0.000046404 8 6 -0.000026445 -0.000067146 -0.000016300 9 6 -0.000623698 0.000092931 -0.000224549 10 6 0.000594302 -0.000713842 0.000285165 11 8 -0.000287712 0.000007275 0.000032692 12 1 0.000057822 0.000107404 -0.000053462 13 1 0.000018236 0.000009459 -0.000059755 14 1 0.000024112 0.000001399 -0.000052477 15 1 -0.000091679 0.000020344 0.000013873 16 8 -0.000428973 -0.000536828 0.000011333 17 6 -0.001256270 -0.000030407 -0.000704785 18 7 0.000182411 -0.000464207 -0.001068657 19 6 0.001984027 0.002346972 0.003292000 20 6 -0.000774655 -0.000919605 -0.001017873 21 6 0.000375308 0.000254970 0.000435296 22 1 -0.000225323 -0.000380355 0.000240430 23 1 -0.000216325 0.000283964 0.000182079 24 1 -0.000045051 0.000339580 -0.000442911 25 1 0.000139078 -0.000096196 -0.000001431 26 8 -0.000714682 -0.000735742 -0.001157501 27 1 0.000009661 -0.000072112 0.000089979 28 8 0.000556162 -0.000167344 0.000004242 29 1 0.000133977 0.000132993 0.000664232 ------------------------------------------------------------------- Cartesian Forces: Max 0.003292000 RMS 0.000681352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000973555 RMS 0.000259886 Search for a local minimum. Step number 9 out of a maximum of 174 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 7 8 9 DE= -1.25D-04 DEPred=-1.82D-04 R= 6.88D-01 TightC=F SS= 1.41D+00 RLast= 1.91D-01 DXNew= 2.3815D+00 5.7446D-01 Trust test= 6.88D-01 RLast= 1.91D-01 DXMaxT set to 1.42D+00 ITU= 1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00187 0.00435 0.00606 0.01292 0.01546 Eigenvalues --- 0.01781 0.02041 0.02059 0.02325 0.02418 Eigenvalues --- 0.02680 0.02705 0.02709 0.02721 0.02781 Eigenvalues --- 0.02812 0.02832 0.02841 0.02862 0.03100 Eigenvalues --- 0.03418 0.04396 0.04518 0.04890 0.05463 Eigenvalues --- 0.05855 0.07150 0.08575 0.08694 0.09264 Eigenvalues --- 0.11828 0.15675 0.15973 0.15992 0.16000 Eigenvalues --- 0.16004 0.18007 0.20240 0.21332 0.21998 Eigenvalues --- 0.22442 0.23089 0.23431 0.24294 0.24606 Eigenvalues --- 0.24956 0.24970 0.25082 0.25836 0.26899 Eigenvalues --- 0.27165 0.28324 0.29010 0.30669 0.31222 Eigenvalues --- 0.31660 0.31770 0.32067 0.32391 0.32775 Eigenvalues --- 0.32857 0.33184 0.33340 0.39254 0.43564 Eigenvalues --- 0.44385 0.45006 0.46546 0.46986 0.49048 Eigenvalues --- 0.49553 0.50086 0.50629 0.54384 0.54757 Eigenvalues --- 0.56690 0.57508 0.98711 1.00027 1.00843 Eigenvalues --- 1.03655 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-4.29693033D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.79105 0.20895 Iteration 1 RMS(Cart)= 0.05685218 RMS(Int)= 0.00098214 Iteration 2 RMS(Cart)= 0.00150775 RMS(Int)= 0.00012271 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00012271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75700 -0.00028 -0.00014 0.00027 0.00013 2.75713 R2 2.91371 0.00027 -0.00058 0.00175 0.00107 2.91477 R3 2.91537 -0.00040 0.00000 -0.00168 -0.00182 2.91356 R4 2.07029 -0.00028 0.00030 -0.00185 -0.00155 2.06874 R5 2.64970 0.00078 -0.00154 0.00910 0.00755 2.65725 R6 2.67077 0.00014 -0.00006 -0.00007 -0.00013 2.67065 R7 2.81987 -0.00097 0.00129 -0.00757 -0.00628 2.81359 R8 2.30011 -0.00062 -0.00012 0.00040 0.00028 2.30038 R9 2.62113 0.00000 -0.00011 0.00093 0.00082 2.62195 R10 2.63828 0.00028 -0.00049 0.00312 0.00263 2.64091 R11 2.64778 -0.00005 -0.00010 0.00090 0.00080 2.64858 R12 2.05146 -0.00007 -0.00020 0.00062 0.00041 2.05187 R13 2.64755 -0.00004 -0.00007 0.00065 0.00058 2.64813 R14 2.05274 -0.00003 -0.00006 0.00003 -0.00003 2.05271 R15 2.64769 -0.00001 -0.00013 0.00117 0.00104 2.64873 R16 2.05281 -0.00006 -0.00011 0.00019 0.00008 2.05289 R17 2.62146 -0.00010 -0.00008 0.00065 0.00057 2.62203 R18 2.05155 -0.00011 -0.00025 0.00075 0.00050 2.05205 R19 2.81750 -0.00051 0.00097 -0.00520 -0.00423 2.81327 R20 2.29143 0.00022 -0.00018 0.00132 0.00114 2.29258 R21 2.62046 0.00051 -0.00071 0.00410 0.00343 2.62389 R22 2.29546 -0.00046 0.00031 -0.00179 -0.00148 2.29398 R23 2.65369 -0.00033 0.00015 -0.00075 -0.00049 2.65320 R24 1.92114 -0.00009 -0.00013 0.00050 0.00037 1.92151 R25 2.85860 0.00010 -0.00053 0.00409 0.00365 2.86225 R26 2.29391 0.00001 0.00000 0.00007 0.00007 2.29398 R27 2.89757 0.00013 0.00025 -0.00077 -0.00050 2.89707 R28 2.07227 -0.00034 -0.00026 0.00046 0.00020 2.07247 R29 2.06492 0.00013 -0.00031 0.00153 0.00123 2.06615 R30 2.06663 0.00039 0.00006 -0.00018 -0.00012 2.06651 R31 2.07313 -0.00012 -0.00002 -0.00017 -0.00019 2.07294 A1 1.90503 0.00060 0.00069 -0.00012 0.00079 1.90582 A2 2.00950 -0.00022 -0.00057 0.00141 0.00097 2.01047 A3 1.81114 -0.00033 -0.00066 0.00354 0.00276 1.81390 A4 1.99147 -0.00033 0.00112 -0.00936 -0.00876 1.98271 A5 1.83395 0.00005 -0.00155 0.00946 0.00804 1.84199 A6 1.89552 0.00023 0.00067 -0.00287 -0.00203 1.89349 A7 2.18854 0.00045 -0.00083 0.00186 0.00104 2.18957 A8 2.13003 -0.00037 -0.00023 0.00102 0.00080 2.13082 A9 1.95330 -0.00008 0.00089 -0.00333 -0.00246 1.95084 A10 1.84716 -0.00018 -0.00033 0.00040 0.00007 1.84722 A11 2.18743 -0.00015 0.00046 -0.00339 -0.00291 2.18452 A12 2.24858 0.00033 -0.00015 0.00292 0.00278 2.25136 A13 2.27057 -0.00017 -0.00032 0.00144 0.00112 2.27169 A14 1.89031 0.00028 0.00002 0.00029 0.00031 1.89062 A15 2.12226 -0.00011 0.00028 -0.00167 -0.00140 2.12086 A16 2.04752 0.00004 -0.00013 0.00102 0.00089 2.04840 A17 2.11101 -0.00001 0.00005 -0.00042 -0.00037 2.11064 A18 2.12466 -0.00003 0.00008 -0.00060 -0.00052 2.12414 A19 2.11356 0.00004 -0.00010 0.00039 0.00029 2.11385 A20 2.08696 -0.00007 0.00018 -0.00095 -0.00077 2.08619 A21 2.08267 0.00003 -0.00009 0.00056 0.00048 2.08314 A22 2.11387 0.00000 0.00009 -0.00066 -0.00056 2.11331 A23 2.08274 0.00001 -0.00004 0.00011 0.00006 2.08281 A24 2.08657 -0.00001 -0.00005 0.00055 0.00050 2.08707 A25 2.04765 0.00002 -0.00004 0.00051 0.00047 2.04812 A26 2.12394 0.00005 -0.00014 0.00085 0.00072 2.12466 A27 2.11159 -0.00007 0.00017 -0.00136 -0.00119 2.11040 A28 2.12151 0.00002 -0.00011 0.00041 0.00031 2.12182 A29 1.89019 0.00003 -0.00011 0.00098 0.00087 1.89106 A30 2.27141 -0.00005 0.00021 -0.00139 -0.00117 2.27024 A31 1.84282 -0.00006 -0.00047 0.00126 0.00078 1.84361 A32 2.18012 0.00016 0.00032 -0.00097 -0.00064 2.17948 A33 2.26021 -0.00009 0.00015 -0.00028 -0.00012 2.26009 A34 2.03069 0.00013 -0.00023 -0.00103 -0.00179 2.02889 A35 2.12499 0.00002 -0.00053 0.00397 0.00370 2.12870 A36 2.12560 -0.00012 0.00070 -0.00242 -0.00148 2.12413 A37 2.24199 0.00008 0.00035 -0.00090 -0.00090 2.24109 A38 2.01240 -0.00005 0.00025 -0.00305 -0.00277 2.00963 A39 2.01038 -0.00003 -0.00028 -0.00082 -0.00104 2.00934 A40 2.00351 -0.00008 0.00024 0.00326 0.00286 2.00636 A41 2.09580 0.00023 -0.00005 0.00107 0.00068 2.09648 A42 2.18229 -0.00008 0.00012 -0.00174 -0.00195 2.18034 A43 1.95379 0.00019 0.00108 -0.00127 -0.00046 1.95333 A44 1.86434 -0.00044 -0.00071 -0.00235 -0.00302 1.86131 A45 1.87872 0.00007 0.00015 -0.00032 -0.00003 1.87869 A46 1.92567 0.00018 -0.00095 0.00745 0.00656 1.93223 A47 1.94973 0.00001 -0.00050 0.00227 0.00185 1.95158 A48 1.88815 -0.00003 0.00095 -0.00636 -0.00546 1.88269 A49 1.97751 0.00039 0.00160 -0.00743 -0.00643 1.97108 A50 1.90503 -0.00023 -0.00066 0.00246 0.00205 1.90708 A51 1.88356 -0.00040 0.00033 -0.00418 -0.00371 1.87984 A52 1.92978 0.00013 0.00005 0.00192 0.00215 1.93193 A53 1.90302 -0.00003 -0.00073 0.00380 0.00321 1.90623 A54 1.86076 0.00010 -0.00074 0.00397 0.00314 1.86389 D1 -0.92283 0.00027 -0.00351 0.06101 0.05770 -0.86513 D2 2.04438 0.00031 -0.00466 0.05724 0.05278 2.09716 D3 1.34305 0.00017 -0.00181 0.04909 0.04708 1.39012 D4 -1.97293 0.00021 -0.00296 0.04531 0.04216 -1.93078 D5 -2.87115 0.00012 -0.00173 0.04868 0.04696 -2.82420 D6 0.09606 0.00016 -0.00287 0.04491 0.04203 0.13809 D7 2.24323 -0.00029 0.00671 -0.06856 -0.06183 2.18141 D8 -0.96350 0.00005 0.00574 -0.05975 -0.05396 -1.01747 D9 -0.03245 -0.00025 0.00594 -0.06257 -0.05658 -0.08904 D10 3.04400 0.00009 0.00497 -0.05375 -0.04872 2.99528 D11 -2.10676 -0.00039 0.00551 -0.06010 -0.05450 -2.16126 D12 0.96969 -0.00005 0.00455 -0.05128 -0.04663 0.92305 D13 -1.58554 -0.00036 -0.00902 0.07776 0.06873 -1.51681 D14 0.57303 -0.00008 -0.00832 0.07686 0.06852 0.64155 D15 2.58875 -0.00030 -0.00936 0.08058 0.07129 2.66004 D16 0.63738 0.00000 -0.00751 0.07016 0.06264 0.70002 D17 2.79595 0.00028 -0.00681 0.06927 0.06244 2.85838 D18 -1.47152 0.00006 -0.00784 0.07299 0.06520 -1.40631 D19 2.67639 0.00003 -0.00831 0.07442 0.06606 2.74245 D20 -1.44823 0.00031 -0.00761 0.07352 0.06585 -1.38238 D21 0.56749 0.00009 -0.00864 0.07725 0.06862 0.63611 D22 3.02242 0.00014 -0.00100 0.00510 0.00410 3.02652 D23 -0.11274 -0.00013 -0.00556 0.01605 0.01049 -0.10225 D24 0.04002 0.00013 0.00013 0.00822 0.00834 0.04837 D25 -3.09513 -0.00014 -0.00443 0.01917 0.01473 -3.08040 D26 -3.03181 -0.00012 0.00153 -0.00564 -0.00411 -3.03591 D27 0.11723 -0.00017 0.00099 -0.00793 -0.00694 0.11030 D28 -0.04327 -0.00003 0.00038 -0.00853 -0.00814 -0.05141 D29 3.10577 -0.00008 -0.00016 -0.01082 -0.01097 3.09480 D30 3.13213 -0.00023 0.00052 -0.01061 -0.01010 3.12203 D31 -0.02014 -0.00019 -0.00062 -0.00454 -0.00516 -0.02530 D32 -0.01621 0.00005 0.00528 -0.02212 -0.01684 -0.03305 D33 3.11471 0.00009 0.00415 -0.01604 -0.01190 3.10281 D34 3.13297 -0.00004 -0.00143 0.00484 0.00341 3.13638 D35 -0.00774 0.00003 -0.00111 0.00577 0.00465 -0.00309 D36 0.00328 -0.00009 -0.00016 -0.00194 -0.00210 0.00118 D37 -3.13743 -0.00001 0.00015 -0.00101 -0.00086 -3.13829 D38 -3.13504 0.00006 0.00083 -0.00115 -0.00031 -3.13535 D39 -0.00555 0.00018 0.00086 -0.00055 0.00032 -0.00524 D40 -0.00303 0.00010 -0.00019 0.00432 0.00413 0.00110 D41 3.12645 0.00021 -0.00016 0.00493 0.00476 3.13121 D42 -0.00144 0.00003 0.00033 -0.00074 -0.00041 -0.00185 D43 -3.14016 0.00003 0.00066 -0.00212 -0.00146 3.14157 D44 3.13927 -0.00004 0.00001 -0.00168 -0.00167 3.13760 D45 0.00055 -0.00005 0.00034 -0.00306 -0.00272 -0.00217 D46 -0.00072 0.00002 -0.00016 0.00118 0.00102 0.00030 D47 -3.13940 -0.00001 -0.00006 -0.00005 -0.00011 -3.13951 D48 3.13800 0.00002 -0.00048 0.00255 0.00207 3.14007 D49 -0.00068 0.00000 -0.00039 0.00132 0.00094 0.00026 D50 0.00106 -0.00001 -0.00019 0.00106 0.00087 0.00193 D51 -3.13686 -0.00004 -0.00018 -0.00026 -0.00045 -3.13731 D52 3.13974 0.00002 -0.00029 0.00228 0.00200 -3.14145 D53 0.00182 -0.00002 -0.00028 0.00096 0.00068 0.00250 D54 0.00077 -0.00005 0.00036 -0.00375 -0.00339 -0.00262 D55 -3.12579 -0.00019 0.00033 -0.00452 -0.00419 -3.12998 D56 3.13872 -0.00001 0.00035 -0.00243 -0.00208 3.13663 D57 0.01216 -0.00016 0.00032 -0.00320 -0.00288 0.00928 D58 0.02895 -0.00009 -0.00080 0.00546 0.00468 0.03363 D59 -3.12055 -0.00004 -0.00022 0.00790 0.00768 -3.11287 D60 -3.12614 0.00004 -0.00077 0.00616 0.00539 -3.12075 D61 0.00754 0.00009 -0.00020 0.00859 0.00840 0.01594 D62 -0.33827 0.00004 -0.00274 0.00009 -0.00251 -0.34078 D63 3.02022 0.00006 -0.00464 0.02805 0.02347 3.04368 D64 2.86849 -0.00031 -0.00173 -0.00898 -0.01056 2.85793 D65 -0.05621 -0.00029 -0.00362 0.01897 0.01542 -0.04079 D66 0.04171 0.00043 0.00077 0.05471 0.05552 0.09723 D67 -3.04238 -0.00071 -0.00810 0.00787 -0.00027 -3.04265 D68 2.96661 0.00041 0.00271 0.02655 0.02937 2.99598 D69 -0.11747 -0.00073 -0.00615 -0.02028 -0.02643 -0.14390 D70 0.59523 -0.00075 -0.00218 -0.04251 -0.04473 0.55050 D71 -1.51440 -0.00080 -0.00120 -0.04940 -0.05056 -1.56496 D72 2.74437 -0.00058 -0.00201 -0.04070 -0.04273 2.70165 D73 -2.60714 0.00047 0.00719 0.00710 0.01424 -2.59290 D74 1.56641 0.00042 0.00817 0.00021 0.00841 1.57483 D75 -0.45800 0.00064 0.00736 0.00892 0.01625 -0.44175 D76 -0.92486 0.00031 0.00579 -0.01872 -0.01280 -0.93766 D77 -3.06981 0.00022 0.00545 -0.01800 -0.01243 -3.08224 D78 1.17301 0.00004 0.00674 -0.02619 -0.01943 1.15357 D79 1.14884 0.00000 0.00497 -0.01754 -0.01254 1.13630 D80 -0.99612 -0.00009 0.00463 -0.01682 -0.01217 -1.00829 D81 -3.03649 -0.00027 0.00592 -0.02501 -0.01917 -3.05566 D82 -3.03331 0.00009 0.00519 -0.01902 -0.01374 -3.04705 D83 1.10492 0.00000 0.00485 -0.01830 -0.01338 1.09155 D84 -0.93545 -0.00018 0.00615 -0.02649 -0.02038 -0.95583 Item Value Threshold Converged? Maximum Force 0.000974 0.000450 NO RMS Force 0.000260 0.000300 YES Maximum Displacement 0.208861 0.001800 NO RMS Displacement 0.057115 0.001200 NO Predicted change in Energy=-1.578509D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.500344 0.036418 -0.142886 2 7 0 -0.314047 -0.135355 1.293951 3 6 0 0.682745 0.485773 2.067179 4 6 0 0.374710 0.138836 3.481934 5 6 0 1.044831 0.470231 4.650785 6 6 0 0.508156 -0.000887 5.856781 7 6 0 -0.660561 -0.773830 5.876322 8 6 0 -1.331293 -1.101627 4.690029 9 6 0 -0.790371 -0.632684 3.501456 10 6 0 -1.267347 -0.796780 2.100798 11 8 0 -2.251835 -1.369581 1.683083 12 1 0 -2.239737 -1.696518 4.693206 13 1 0 -1.052359 -1.122290 6.827748 14 1 0 1.004476 0.237750 6.793078 15 1 0 1.947691 1.072841 4.624802 16 8 0 1.586557 1.171608 1.626043 17 6 0 -0.509115 1.542270 -0.476691 18 7 0 0.403463 1.964277 -1.434322 19 6 0 1.568427 1.315929 -1.874501 20 6 0 1.780994 -0.071867 -1.306198 21 6 0 0.453220 -0.787250 -1.031367 22 1 0 0.628212 -1.761507 -0.566554 23 1 0 -0.058234 -0.977390 -1.982981 24 1 0 2.353590 0.052597 -0.379160 25 1 0 2.403290 -0.627563 -2.012869 26 8 0 2.317692 1.870849 -2.651849 27 1 0 0.323783 2.940787 -1.706347 28 8 0 -1.309021 2.306615 0.022846 29 1 0 -1.524120 -0.308972 -0.319026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.459011 0.000000 3 C 2.546764 1.406156 0.000000 4 C 3.730352 2.310159 1.488887 0.000000 5 C 5.055199 3.671732 2.608902 1.387479 0.000000 6 C 6.083952 4.638266 3.824710 2.382694 1.401570 7 C 6.075609 4.639595 4.230915 2.763664 2.440900 8 C 5.034152 3.674482 3.668179 2.430779 2.849253 9 C 3.716590 2.312422 2.340549 1.397511 2.430092 10 C 2.513290 1.413247 2.334295 2.340783 3.667958 11 O 2.894601 2.330185 3.493083 3.522772 4.802100 12 H 5.423683 4.207190 4.494365 3.416290 3.935097 13 H 7.087810 5.669395 5.315964 3.849861 3.416650 14 H 7.100183 5.667283 4.743327 3.371952 2.155248 15 H 5.458745 4.203542 2.913104 2.157031 1.085804 16 O 2.961912 2.330393 1.217311 2.445307 3.151898 17 C 1.542431 2.446968 3.001331 4.292026 5.463975 18 N 2.490244 3.516639 3.811099 5.244296 6.298575 19 C 2.985876 3.960938 4.124370 5.612656 6.600660 20 C 2.563109 3.339761 3.591209 4.994822 6.026728 21 C 1.541789 2.533925 3.357716 4.608003 5.849625 22 H 2.164640 2.644561 3.462627 4.479489 5.689890 23 H 2.146909 3.393045 4.369633 5.594524 6.878896 24 H 2.863744 3.154507 2.993983 4.339522 5.214174 25 H 3.516931 4.308277 4.565805 5.907230 6.888748 26 O 4.195398 5.149781 5.182731 6.663208 7.543895 27 H 3.399847 4.344107 4.516131 5.896760 6.858329 28 O 2.415620 2.927268 3.385542 4.415824 5.507335 29 H 1.094731 2.023886 3.346019 4.272398 5.648512 6 7 8 9 10 6 C 0.000000 7 C 1.401329 0.000000 8 C 2.440597 1.401650 0.000000 9 C 2.762770 2.382595 1.387520 0.000000 10 C 4.230043 3.824042 2.607900 1.488716 0.000000 11 O 5.187546 4.524414 3.156093 2.446502 1.213179 12 H 3.432199 2.178282 1.085899 2.157005 2.911297 13 H 2.153028 1.086343 2.155938 3.372324 4.743019 14 H 1.086247 2.153157 3.416513 3.848884 5.314971 15 H 2.177826 3.432124 3.935010 3.415803 4.494725 16 O 4.520712 5.186438 4.803068 3.524547 3.499245 17 C 6.597654 6.763729 5.861840 4.542597 3.562235 18 N 7.552021 7.878762 7.065184 5.703626 4.786660 19 C 7.913969 8.331311 7.572715 6.185624 5.320541 20 C 7.275536 7.618565 6.833848 5.480873 4.628769 21 C 6.933107 6.996918 6.001475 4.702860 3.573640 22 H 6.661338 6.644328 5.648608 4.453686 3.411541 23 H 7.920621 7.884978 6.794497 5.543816 4.262843 24 H 6.503495 6.992792 6.372384 5.041159 4.470214 25 H 8.118845 8.464509 7.687698 6.372384 5.515838 26 O 8.898011 9.412439 8.720888 7.334227 6.523526 27 H 8.117163 8.500834 7.745581 6.413442 5.567356 28 O 6.531577 6.646264 5.779205 4.583579 3.735060 29 H 6.508890 6.272492 5.075049 3.903749 2.481821 11 12 13 14 15 11 O 0.000000 12 H 3.027849 0.000000 13 H 5.288427 2.509158 0.000000 14 H 6.268901 4.321548 2.466066 0.000000 15 H 5.679363 5.020815 4.321096 2.507678 0.000000 16 O 4.603711 5.681036 6.267661 5.282912 3.022041 17 C 4.022509 6.341343 7.794217 7.539381 5.681681 18 N 5.280477 7.611473 8.939133 8.428061 6.316034 19 C 5.870501 8.167725 9.409706 8.752567 6.514897 20 C 5.184938 7.402609 8.677117 8.142304 6.042757 21 C 3.876168 6.391363 8.009039 7.910528 6.138863 22 H 3.675479 5.991196 7.609771 7.635626 6.060093 23 H 4.290190 7.060282 8.867820 8.923291 7.203470 24 H 5.242650 7.063070 8.057317 7.300368 5.123015 25 H 5.990063 8.226288 9.504881 8.958244 6.867141 26 O 7.083262 9.351261 10.496612 9.674615 7.329622 27 H 6.058161 8.308460 9.551603 8.944829 6.797775 28 O 4.142427 6.221219 7.624300 7.447718 5.771167 29 H 2.379686 5.249749 7.208357 7.568006 6.197122 16 17 18 19 20 16 O 0.000000 17 C 2.991776 0.000000 18 N 3.375480 1.388505 0.000000 19 C 3.503564 2.514216 1.404013 0.000000 20 C 3.190936 2.922006 2.461684 1.514639 0.000000 21 C 3.490473 2.580779 2.781321 2.525456 1.533065 22 H 3.785375 3.495215 3.832101 3.473520 2.175054 23 H 4.510940 2.969999 3.027804 2.813735 2.158880 24 H 2.421025 3.228578 2.927607 2.109155 1.096703 25 H 4.140742 3.943364 3.324403 2.119741 1.093359 26 O 4.395890 3.581914 2.270544 1.213920 2.423421 27 H 3.978620 2.040005 1.016818 2.053674 3.370410 28 O 3.498979 1.213923 2.274453 3.586236 4.119675 29 H 3.956225 2.117118 3.182313 3.824088 3.457529 21 22 23 24 25 21 C 0.000000 22 H 1.093549 0.000000 23 H 1.096954 1.758498 0.000000 24 H 2.177642 2.510581 3.074087 0.000000 25 H 2.188977 2.555105 2.486438 1.770337 0.000000 26 O 3.628733 4.516282 3.768935 2.910746 2.580249 27 H 3.790859 4.848027 3.946463 3.771363 4.141428 28 O 3.713335 4.544213 4.046294 4.319366 5.151193 29 H 2.155470 2.608383 2.316107 3.894994 4.288957 26 27 28 29 26 O 0.000000 27 H 2.452430 0.000000 28 O 4.527353 2.461368 0.000000 29 H 4.995317 3.987522 2.646589 0.000000 Stoichiometry C13H10N2O4 Framework group C1[X(C13H10N2O4)] Deg. of freedom 81 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 -1.238115 1.104586 0.122409 2 7 0 0.122140 0.581035 0.188085 3 6 0 0.484391 -0.769451 0.038968 4 6 0 1.972997 -0.791136 0.019836 5 6 0 2.851046 -1.860406 -0.084040 6 6 0 4.222325 -1.570609 -0.081031 7 6 0 4.683410 -0.251231 0.020782 8 6 0 3.788119 0.822340 0.123349 9 6 0 2.432933 0.524547 0.122178 10 6 0 1.252910 1.428631 0.202522 11 8 0 1.211672 2.639069 0.272815 12 1 0 4.133693 1.849015 0.198808 13 1 0 5.752684 -0.059432 0.018331 14 1 0 4.941020 -2.381214 -0.160584 15 1 0 2.483190 -2.878695 -0.166141 16 8 0 -0.296578 -1.697452 -0.064708 17 6 0 -1.928680 0.564487 -1.146649 18 7 0 -3.133201 -0.099129 -0.955105 19 6 0 -3.634717 -0.673467 0.223823 20 6 0 -2.795691 -0.428998 1.460917 21 6 0 -2.074042 0.922442 1.405048 22 1 0 -1.428329 1.052050 2.278035 23 1 0 -2.816126 1.729655 1.437092 24 1 0 -2.073392 -1.252250 1.518354 25 1 0 -3.456458 -0.501222 2.329021 26 8 0 -4.667476 -1.310973 0.199367 27 1 0 -3.617720 -0.369577 -1.807172 28 8 0 -1.477946 0.760798 -2.256563 29 1 0 -1.099807 2.176357 -0.052558 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8899125 0.2402708 0.2189880 Standard basis: 6-31G(d) (6D, 7F) There are 305 symmetry adapted cartesian basis functions of A symmetry. There are 305 symmetry adapted basis functions of A symmetry. 305 basis functions, 572 primitive gaussians, 305 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1404.9198744475 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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. NBasis= 305 RedAO= T EigKep= 3.77D-04 NBF= 305 NBsUse= 305 1.00D-06 EigRej= -1.00D+00 NBFU= 305 Initial guess from the checkpoint file: "/scratch/webmo-13362/379056/Gau-5613.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999921 0.012413 -0.001789 -0.000170 Ang= 1.44 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) = -911.870586397 A.U. after 12 cycles NFock= 12 Conv=0.10D-07 -V/T= 2.0092 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 -0.000138854 0.000027953 -0.000786227 2 7 0.001301840 0.000094794 0.000790022 3 6 -0.000492253 0.001754551 -0.001155837 4 6 -0.000660837 -0.000919938 0.000681685 5 6 0.000075324 -0.000133243 -0.000066842 6 6 -0.000183471 -0.000068619 -0.000343319 7 6 0.000189444 0.000088909 -0.000362784 8 6 0.000201190 0.000020874 -0.000035943 9 6 0.000186114 0.000556158 0.001191518 10 6 -0.000069181 -0.000953028 -0.001372225 11 8 0.000213744 0.000096290 0.000289693 12 1 0.000227332 0.000184835 0.000023599 13 1 -0.000000919 0.000037149 -0.000113296 14 1 -0.000048382 0.000020169 -0.000024998 15 1 -0.000187546 -0.000106691 0.000024075 16 8 -0.000371254 -0.001384589 0.000515199 17 6 0.000330160 -0.000060119 -0.001200032 18 7 0.000714043 -0.000012544 0.000788177 19 6 -0.001683457 -0.001027161 -0.002019900 20 6 0.000836380 0.000413892 -0.000156128 21 6 0.000689689 0.001139950 0.001510098 22 1 -0.000264174 -0.000480371 0.000243743 23 1 -0.000004186 0.000114801 0.000009076 24 1 -0.000348375 -0.000336356 -0.000180260 25 1 -0.000242934 0.000343170 -0.000059658 26 8 0.000564474 0.000346693 0.000920012 27 1 -0.000008725 -0.000267727 0.000035709 28 8 -0.000458499 0.000029107 0.000256198 29 1 -0.000366686 0.000481093 0.000598647 ------------------------------------------------------------------- Cartesian Forces: Max 0.002019900 RMS 0.000640815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001242344 RMS 0.000317849 Search for a local minimum. Step number 10 out of a maximum of 174 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 DE= -7.67D-05 DEPred=-1.58D-04 R= 4.86D-01 Trust test= 4.86D-01 RLast= 2.97D-01 DXMaxT set to 1.42D+00 ITU= 0 1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00169 0.00471 0.00600 0.01288 0.01512 Eigenvalues --- 0.02029 0.02060 0.02322 0.02385 0.02549 Eigenvalues --- 0.02674 0.02701 0.02709 0.02721 0.02784 Eigenvalues --- 0.02813 0.02829 0.02847 0.02858 0.03101 Eigenvalues --- 0.03473 0.04414 0.04574 0.04874 0.05486 Eigenvalues --- 0.05845 0.07254 0.08474 0.08822 0.09289 Eigenvalues --- 0.11780 0.15596 0.15976 0.15989 0.16000 Eigenvalues --- 0.16004 0.17883 0.20122 0.21374 0.22000 Eigenvalues --- 0.22463 0.23269 0.23688 0.24041 0.24592 Eigenvalues --- 0.24980 0.25016 0.25181 0.25833 0.27031 Eigenvalues --- 0.27710 0.28277 0.29277 0.30741 0.31224 Eigenvalues --- 0.31638 0.31889 0.32057 0.32482 0.32778 Eigenvalues --- 0.32907 0.33255 0.33771 0.39387 0.43625 Eigenvalues --- 0.44428 0.44821 0.46543 0.47166 0.49033 Eigenvalues --- 0.49535 0.50111 0.50660 0.54381 0.55177 Eigenvalues --- 0.56713 0.57928 0.98749 1.00299 1.00844 Eigenvalues --- 1.03890 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-3.88691254D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.65500 0.34031 0.00469 Iteration 1 RMS(Cart)= 0.00894267 RMS(Int)= 0.00005003 Iteration 2 RMS(Cart)= 0.00004952 RMS(Int)= 0.00004162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75713 0.00017 -0.00005 0.00014 0.00010 2.75723 R2 2.91477 -0.00014 -0.00038 0.00000 -0.00035 2.91442 R3 2.91356 -0.00061 0.00063 -0.00193 -0.00126 2.91230 R4 2.06874 0.00009 0.00054 -0.00039 0.00015 2.06889 R5 2.65725 -0.00084 -0.00264 0.00172 -0.00091 2.65634 R6 2.67065 0.00003 0.00004 -0.00008 -0.00003 2.67062 R7 2.81359 0.00050 0.00220 -0.00171 0.00049 2.81407 R8 2.30038 -0.00124 -0.00010 -0.00078 -0.00088 2.29951 R9 2.62195 -0.00038 -0.00029 -0.00015 -0.00043 2.62152 R10 2.64091 -0.00075 -0.00092 0.00017 -0.00075 2.64016 R11 2.64858 -0.00045 -0.00028 -0.00024 -0.00052 2.64807 R12 2.05187 -0.00022 -0.00015 -0.00013 -0.00028 2.05159 R13 2.64813 -0.00043 -0.00020 -0.00027 -0.00047 2.64765 R14 2.05271 -0.00004 0.00001 -0.00002 -0.00001 2.05270 R15 2.64873 -0.00048 -0.00036 -0.00021 -0.00057 2.64816 R16 2.05289 -0.00011 -0.00003 -0.00009 -0.00011 2.05278 R17 2.62203 -0.00053 -0.00020 -0.00036 -0.00056 2.62147 R18 2.05205 -0.00029 -0.00018 -0.00020 -0.00038 2.05167 R19 2.81327 0.00051 0.00148 -0.00081 0.00066 2.81393 R20 2.29258 -0.00032 -0.00040 0.00024 -0.00016 2.29241 R21 2.62389 -0.00022 -0.00120 0.00088 -0.00034 2.62356 R22 2.29398 0.00042 0.00052 -0.00031 0.00020 2.29419 R23 2.65320 -0.00035 0.00017 -0.00081 -0.00067 2.65253 R24 1.92151 -0.00027 -0.00013 -0.00022 -0.00035 1.92115 R25 2.86225 -0.00036 -0.00127 0.00073 -0.00057 2.86169 R26 2.29398 -0.00008 -0.00002 -0.00006 -0.00008 2.29389 R27 2.89707 -0.00020 0.00018 -0.00024 -0.00006 2.89701 R28 2.07247 -0.00037 -0.00007 -0.00052 -0.00060 2.07187 R29 2.06615 -0.00027 -0.00043 0.00009 -0.00034 2.06581 R30 2.06651 0.00049 0.00004 0.00111 0.00115 2.06766 R31 2.07294 -0.00003 0.00007 0.00000 0.00006 2.07301 A1 1.90582 0.00112 -0.00026 0.00435 0.00402 1.90984 A2 2.01047 -0.00067 -0.00035 -0.00216 -0.00256 2.00791 A3 1.81390 -0.00044 -0.00097 -0.00295 -0.00388 1.81003 A4 1.98271 -0.00038 0.00305 -0.00246 0.00077 1.98348 A5 1.84199 -0.00027 -0.00281 0.00142 -0.00142 1.84057 A6 1.89349 0.00065 0.00072 0.00201 0.00266 1.89615 A7 2.18957 0.00096 -0.00038 0.00255 0.00217 2.19175 A8 2.13082 -0.00108 -0.00028 -0.00181 -0.00209 2.12873 A9 1.95084 0.00014 0.00087 -0.00070 0.00018 1.95103 A10 1.84722 -0.00009 -0.00003 -0.00019 -0.00024 1.84699 A11 2.18452 0.00022 0.00101 -0.00095 0.00002 2.18454 A12 2.25136 -0.00012 -0.00096 0.00130 0.00030 2.25166 A13 2.27169 -0.00032 -0.00039 -0.00026 -0.00066 2.27103 A14 1.89062 0.00023 -0.00011 0.00057 0.00048 1.89109 A15 2.12086 0.00009 0.00049 -0.00030 0.00019 2.12105 A16 2.04840 -0.00010 -0.00031 0.00004 -0.00026 2.04814 A17 2.11064 0.00007 0.00013 0.00005 0.00018 2.11082 A18 2.12414 0.00003 0.00018 -0.00010 0.00008 2.12422 A19 2.11385 -0.00003 -0.00010 0.00014 0.00004 2.11389 A20 2.08619 0.00003 0.00027 -0.00029 -0.00002 2.08617 A21 2.08314 0.00001 -0.00017 0.00015 -0.00002 2.08313 A22 2.11331 0.00004 0.00020 -0.00004 0.00015 2.11346 A23 2.08281 0.00002 -0.00002 0.00013 0.00011 2.08292 A24 2.08707 -0.00006 -0.00017 -0.00009 -0.00026 2.08680 A25 2.04812 -0.00006 -0.00016 -0.00006 -0.00022 2.04790 A26 2.12466 0.00001 -0.00025 0.00028 0.00003 2.12468 A27 2.11040 0.00005 0.00041 -0.00022 0.00020 2.11060 A28 2.12182 0.00006 -0.00011 0.00022 0.00011 2.12193 A29 1.89106 -0.00023 -0.00030 -0.00020 -0.00051 1.89055 A30 2.27024 0.00018 0.00041 0.00003 0.00044 2.27068 A31 1.84361 -0.00004 -0.00028 0.00043 0.00014 1.84375 A32 2.17948 0.00024 0.00023 0.00013 0.00035 2.17983 A33 2.26009 -0.00020 0.00005 -0.00053 -0.00048 2.25960 A34 2.02889 -0.00003 0.00061 -0.00043 0.00037 2.02927 A35 2.12870 -0.00032 -0.00129 0.00049 -0.00090 2.12780 A36 2.12413 0.00034 0.00052 -0.00006 0.00038 2.12450 A37 2.24109 0.00028 0.00032 0.00052 0.00098 2.24207 A38 2.00963 -0.00014 0.00096 -0.00151 -0.00057 2.00907 A39 2.00934 -0.00011 0.00035 -0.00069 -0.00036 2.00898 A40 2.00636 -0.00003 -0.00098 0.00125 0.00046 2.00682 A41 2.09648 0.00010 -0.00024 0.00010 -0.00010 2.09638 A42 2.18034 -0.00007 0.00068 -0.00136 -0.00065 2.17969 A43 1.95333 -0.00036 0.00018 -0.00002 0.00028 1.95361 A44 1.86131 0.00047 0.00103 -0.00014 0.00087 1.86219 A45 1.87869 -0.00017 0.00001 -0.00114 -0.00118 1.87751 A46 1.93223 -0.00036 -0.00228 0.00131 -0.00099 1.93124 A47 1.95158 0.00040 -0.00065 0.00122 0.00053 1.95211 A48 1.88269 0.00004 0.00190 -0.00142 0.00051 1.88319 A49 1.97108 0.00066 0.00225 0.00088 0.00334 1.97442 A50 1.90708 -0.00041 -0.00072 -0.00003 -0.00085 1.90622 A51 1.87984 -0.00020 0.00129 -0.00353 -0.00228 1.87756 A52 1.93193 0.00025 -0.00074 0.00314 0.00234 1.93427 A53 1.90623 -0.00043 -0.00112 -0.00109 -0.00226 1.90397 A54 1.86389 0.00009 -0.00110 0.00042 -0.00064 1.86325 D1 -0.86513 0.00008 -0.01999 0.02906 0.00901 -0.85612 D2 2.09716 0.00020 -0.01831 0.02937 0.01098 2.10814 D3 1.39012 0.00000 -0.01628 0.02774 0.01152 1.40164 D4 -1.93078 0.00012 -0.01461 0.02804 0.01350 -1.91728 D5 -2.82420 0.00014 -0.01624 0.02707 0.01083 -2.81336 D6 0.13809 0.00025 -0.01457 0.02737 0.01281 0.15090 D7 2.18141 -0.00009 0.02148 -0.01645 0.00502 2.18643 D8 -1.01747 -0.00004 0.01875 -0.01648 0.00225 -1.01521 D9 -0.08904 0.00017 0.01965 -0.01524 0.00440 -0.08464 D10 2.99528 0.00021 0.01692 -0.01527 0.00163 2.99691 D11 -2.16126 -0.00023 0.01893 -0.01726 0.00164 -2.15962 D12 0.92305 -0.00019 0.01619 -0.01729 -0.00113 0.92193 D13 -1.51681 -0.00076 -0.02391 0.01144 -0.01247 -1.52928 D14 0.64155 -0.00028 -0.02383 0.01610 -0.00773 0.63382 D15 2.66004 -0.00050 -0.02480 0.01467 -0.01016 2.64988 D16 0.70002 -0.00011 -0.02178 0.01345 -0.00834 0.69169 D17 2.85838 0.00037 -0.02169 0.01810 -0.00359 2.85479 D18 -1.40631 0.00015 -0.02267 0.01667 -0.00603 -1.41234 D19 2.74245 -0.00024 -0.02298 0.01508 -0.00788 2.73456 D20 -1.38238 0.00023 -0.02289 0.01973 -0.00314 -1.38552 D21 0.63611 0.00002 -0.02387 0.01830 -0.00557 0.63054 D22 3.02652 -0.00002 -0.00144 0.00373 0.00229 3.02881 D23 -0.10225 -0.00046 -0.00374 -0.00854 -0.01228 -0.11453 D24 0.04837 -0.00001 -0.00288 0.00359 0.00072 0.04908 D25 -3.08040 -0.00044 -0.00518 -0.00868 -0.01385 -3.09426 D26 -3.03591 -0.00009 0.00145 -0.00120 0.00025 -3.03566 D27 0.11030 -0.00014 0.00242 -0.00576 -0.00334 0.10695 D28 -0.05141 0.00011 0.00282 -0.00060 0.00221 -0.04919 D29 3.09480 0.00005 0.00378 -0.00516 -0.00139 3.09341 D30 3.12203 -0.00011 0.00349 -0.00753 -0.00404 3.11799 D31 -0.02530 -0.00011 0.00177 -0.00537 -0.00360 -0.02890 D32 -0.03305 0.00035 0.00593 0.00535 0.01128 -0.02177 D33 3.10281 0.00035 0.00420 0.00751 0.01172 3.11453 D34 3.13638 -0.00007 -0.00121 -0.00089 -0.00210 3.13428 D35 -0.00309 0.00000 -0.00163 0.00181 0.00018 -0.00290 D36 0.00118 -0.00007 0.00072 -0.00330 -0.00258 -0.00141 D37 -3.13829 0.00000 0.00030 -0.00060 -0.00030 -3.13859 D38 -3.13535 0.00004 0.00013 0.00148 0.00160 -3.13375 D39 -0.00524 0.00018 -0.00009 0.00508 0.00498 -0.00025 D40 0.00110 0.00003 -0.00143 0.00342 0.00199 0.00309 D41 3.13121 0.00018 -0.00165 0.00702 0.00537 3.13658 D42 -0.00185 0.00005 0.00015 0.00133 0.00148 -0.00037 D43 3.14157 0.00006 0.00052 0.00129 0.00181 -3.13981 D44 3.13760 -0.00002 0.00058 -0.00139 -0.00082 3.13678 D45 -0.00217 -0.00001 0.00095 -0.00144 -0.00049 -0.00266 D46 0.00030 0.00000 -0.00036 0.00061 0.00025 0.00055 D47 -3.13951 -0.00001 0.00004 -0.00025 -0.00022 -3.13973 D48 3.14007 -0.00001 -0.00072 0.00065 -0.00007 3.14000 D49 0.00026 -0.00002 -0.00033 -0.00021 -0.00054 -0.00028 D50 0.00193 -0.00004 -0.00030 -0.00061 -0.00091 0.00102 D51 -3.13731 -0.00004 0.00015 -0.00158 -0.00143 -3.13874 D52 -3.14145 -0.00003 -0.00070 0.00025 -0.00044 3.14129 D53 0.00250 -0.00003 -0.00024 -0.00072 -0.00096 0.00154 D54 -0.00262 0.00002 0.00118 -0.00135 -0.00017 -0.00280 D55 -3.12998 -0.00015 0.00145 -0.00582 -0.00436 -3.13434 D56 3.13663 0.00002 0.00073 -0.00039 0.00034 3.13697 D57 0.00928 -0.00015 0.00100 -0.00485 -0.00385 0.00543 D58 0.03363 -0.00019 -0.00163 -0.00286 -0.00449 0.02913 D59 -3.11287 -0.00013 -0.00266 0.00199 -0.00067 -3.11354 D60 -3.12075 -0.00003 -0.00188 0.00115 -0.00073 -3.12148 D61 0.01594 0.00003 -0.00290 0.00600 0.00310 0.01904 D62 -0.34078 0.00018 0.00080 0.00284 0.00360 -0.33718 D63 3.04368 0.00004 -0.00820 0.01162 0.00340 3.04709 D64 2.85793 0.00016 0.00360 0.00285 0.00641 2.86433 D65 -0.04079 0.00002 -0.00540 0.01163 0.00621 -0.03458 D66 0.09723 -0.00038 -0.01914 0.01264 -0.00652 0.09071 D67 -3.04265 0.00025 -0.00009 0.01667 0.01661 -3.02604 D68 2.99598 -0.00023 -0.01007 0.00376 -0.00635 2.98963 D69 -0.14390 0.00039 0.00898 0.00780 0.01678 -0.12712 D70 0.55050 -0.00001 0.01538 -0.01462 0.00078 0.55127 D71 -1.56496 0.00034 0.01742 -0.01614 0.00126 -1.56370 D72 2.70165 0.00014 0.01470 -0.01389 0.00081 2.70246 D73 -2.59290 -0.00067 -0.00475 -0.01888 -0.02361 -2.61651 D74 1.57483 -0.00032 -0.00272 -0.02040 -0.02313 1.55170 D75 -0.44175 -0.00052 -0.00544 -0.01815 -0.02358 -0.46533 D76 -0.93766 -0.00003 0.00455 0.00141 0.00590 -0.93175 D77 -3.08224 -0.00015 0.00441 -0.00153 0.00283 -3.07941 D78 1.15357 -0.00015 0.00686 -0.00323 0.00361 1.15719 D79 1.13630 0.00008 0.00444 0.00210 0.00652 1.14283 D80 -1.00829 -0.00004 0.00430 -0.00084 0.00345 -1.00483 D81 -3.05566 -0.00004 0.00675 -0.00254 0.00424 -3.05142 D82 -3.04705 0.00016 0.00486 0.00202 0.00685 -3.04021 D83 1.09155 0.00004 0.00472 -0.00092 0.00377 1.09532 D84 -0.95583 0.00004 0.00717 -0.00262 0.00456 -0.95127 Item Value Threshold Converged? Maximum Force 0.001242 0.000450 NO RMS Force 0.000318 0.000300 NO Maximum Displacement 0.031646 0.001800 NO RMS Displacement 0.008945 0.001200 NO Predicted change in Energy=-6.666415D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.497534 0.043792 -0.139323 2 7 0 -0.311161 -0.127727 1.297587 3 6 0 0.679620 0.497716 2.074177 4 6 0 0.371886 0.143148 3.487376 5 6 0 1.040628 0.471951 4.657476 6 6 0 0.503952 -0.004076 5.861224 7 6 0 -0.662202 -0.780511 5.877147 8 6 0 -1.330267 -1.107370 4.689449 9 6 0 -0.789792 -0.632855 3.503234 10 6 0 -1.261294 -0.798369 2.100520 11 8 0 -2.241761 -1.375574 1.679671 12 1 0 -2.235981 -1.706051 4.689859 13 1 0 -1.054081 -1.133006 6.826983 14 1 0 0.998174 0.233736 6.798830 15 1 0 1.941123 1.077941 4.634320 16 8 0 1.586990 1.179764 1.635764 17 6 0 -0.503664 1.547968 -0.479818 18 7 0 0.404738 1.963401 -1.444012 19 6 0 1.563414 1.309408 -1.891247 20 6 0 1.778867 -0.074825 -1.316183 21 6 0 0.452742 -0.786362 -1.024127 22 1 0 0.628198 -1.757591 -0.551777 23 1 0 -0.064478 -0.984065 -1.971110 24 1 0 2.359790 0.053600 -0.395259 25 1 0 2.393466 -0.635030 -2.025745 26 8 0 2.318585 1.866664 -2.661102 27 1 0 0.327803 2.939645 -1.717083 28 8 0 -1.300973 2.315668 0.018988 29 1 0 -1.523333 -0.298307 -0.310528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.459063 0.000000 3 C 2.547807 1.405674 0.000000 4 C 3.730779 2.309784 1.489144 0.000000 5 C 5.055546 3.670940 2.608529 1.387249 0.000000 6 C 6.083735 4.637508 3.824183 2.382072 1.401296 7 C 6.074908 4.639152 4.230477 2.762877 2.440469 8 C 5.033454 3.674644 3.668187 2.430247 2.848933 9 C 3.716381 2.312816 2.340848 1.397114 2.429672 10 C 2.511864 1.413229 2.334027 2.340321 3.667504 11 O 2.892346 2.330306 3.492752 3.522139 4.801536 12 H 5.422651 4.207559 4.494343 3.415622 3.934579 13 H 7.086890 5.668927 5.315462 3.849016 3.416204 14 H 7.100084 5.666453 4.742733 3.371376 2.154982 15 H 5.459320 4.202404 2.912453 2.156808 1.085657 16 O 2.964221 2.329565 1.216846 2.445305 3.151231 17 C 1.542245 2.450343 3.004344 4.298690 5.471237 18 N 2.490223 3.521604 3.821184 5.256709 6.313235 19 C 2.986391 3.968381 4.143009 5.631118 6.622720 20 C 2.565360 3.347059 3.609804 5.010118 6.043886 21 C 1.541122 2.531344 3.361519 4.606971 5.848895 22 H 2.163879 2.637991 3.461891 4.471382 5.681309 23 H 2.144638 3.388000 4.371922 5.590715 6.876002 24 H 2.868780 3.167425 3.019656 4.362870 5.238830 25 H 3.518134 4.314730 4.585819 5.923415 6.908040 26 O 4.196756 5.154064 5.194525 6.675622 7.559099 27 H 3.399481 4.348020 4.523322 5.908361 6.872600 28 O 2.414953 2.929970 3.384007 4.421314 5.513435 29 H 1.094809 2.021013 3.342675 4.267413 5.643426 6 7 8 9 10 6 C 0.000000 7 C 1.401078 0.000000 8 C 2.440220 1.401348 0.000000 9 C 2.762110 2.381921 1.387222 0.000000 10 C 4.229644 3.823891 2.608216 1.489065 0.000000 11 O 5.187034 4.524148 3.156187 2.446472 1.213093 12 H 3.431625 2.177857 1.085697 2.156686 2.911800 13 H 2.152821 1.086282 2.155455 3.371544 4.742823 14 H 1.086240 2.152916 3.416094 3.848215 5.314561 15 H 2.177502 3.431583 3.934541 3.415270 4.494013 16 O 4.519840 5.185641 4.802745 3.524503 3.498818 17 C 6.605523 6.771850 5.869873 4.550006 3.568955 18 N 7.566193 7.890931 7.075254 5.713378 4.792363 19 C 7.934009 8.346801 7.584179 6.197611 5.325026 20 C 7.290101 7.628945 6.841087 5.489643 4.630329 21 C 6.929837 6.990759 5.993923 4.697281 3.563913 22 H 6.649573 6.629546 5.632834 4.440589 3.394843 23 H 7.913845 7.873617 6.780890 5.533342 4.247943 24 H 6.526181 7.012222 6.388945 5.058590 4.479622 25 H 8.134656 8.474312 7.693056 6.379869 5.514527 26 O 8.911936 9.423074 8.728665 7.342250 6.526176 27 H 8.131866 8.514223 7.757008 6.423665 5.574232 28 O 6.539930 6.656755 5.790618 4.592936 3.745875 29 H 6.502844 6.265891 5.068691 3.898049 2.476263 11 12 13 14 15 11 O 0.000000 12 H 3.028280 0.000000 13 H 5.288122 2.508499 0.000000 14 H 6.268401 4.320914 2.465873 0.000000 15 H 5.678574 5.020149 4.320567 2.507377 0.000000 16 O 4.603370 5.680716 6.266810 5.281943 3.021111 17 C 4.028830 6.349419 7.802558 7.547281 5.687910 18 N 5.283002 7.619886 8.951271 8.443244 6.331717 19 C 5.868555 8.175534 9.424659 8.774623 6.540586 20 C 5.180013 7.406243 8.686569 8.158317 6.063306 21 C 3.862388 6.381590 8.001912 7.908018 6.140759 22 H 3.655401 5.973351 7.593830 7.624545 6.054718 23 H 4.268728 7.043096 8.854825 8.917630 7.204582 24 H 5.246155 7.076433 8.076095 7.324027 5.149876 25 H 5.980287 8.226676 9.513377 8.976342 6.891687 26 O 7.081749 9.356548 10.506981 9.690215 7.347635 27 H 6.063143 8.318917 9.565414 8.960587 6.812419 28 O 4.155505 6.234220 7.635647 7.455655 5.774465 29 H 2.374350 5.243423 7.201457 7.562014 6.192579 16 17 18 19 20 16 O 0.000000 17 C 2.997015 0.000000 18 N 3.390697 1.388327 0.000000 19 C 3.529472 2.514330 1.403658 0.000000 20 C 3.213223 2.922826 2.461491 1.514339 0.000000 21 C 3.496740 2.580713 2.782051 2.525419 1.533032 22 H 3.785852 3.494712 3.832989 3.474953 2.177167 23 H 4.518744 2.971200 3.030768 2.813615 2.157213 24 H 2.447554 3.231046 2.927363 2.109324 1.096387 25 H 4.165397 3.943188 3.323446 2.118470 1.093178 26 O 4.412496 3.581154 2.270127 1.213876 2.422702 27 H 3.990528 2.039345 1.016631 2.052983 3.369472 28 O 3.499225 1.214031 2.274623 3.586958 4.120989 29 H 3.955611 2.115919 3.180812 3.822490 3.459163 21 22 23 24 25 21 C 0.000000 22 H 1.094160 0.000000 23 H 1.096987 1.758593 0.000000 24 H 2.176658 2.510642 3.071991 0.000000 25 H 2.189189 2.559081 2.483203 1.770262 0.000000 26 O 3.633126 4.521271 3.779118 2.902231 2.582200 27 H 3.791955 4.848938 3.951444 3.769011 4.140113 28 O 3.712976 4.543007 4.046931 4.323163 5.151352 29 H 2.156918 2.610900 2.314315 3.899956 4.289133 26 27 28 29 26 O 0.000000 27 H 2.450648 0.000000 28 O 4.526112 2.460934 0.000000 29 H 4.997262 3.986155 2.644029 0.000000 Stoichiometry C13H10N2O4 Framework group C1[X(C13H10N2O4)] Deg. of freedom 81 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 -1.236812 1.099138 0.111169 2 7 0 0.123648 0.576297 0.179355 3 6 0 0.489758 -0.772712 0.030841 4 6 0 1.978746 -0.790384 0.018430 5 6 0 2.859305 -1.857980 -0.078087 6 6 0 4.229580 -1.564813 -0.072537 7 6 0 4.687093 -0.244232 0.026302 8 6 0 3.789282 0.827332 0.123566 9 6 0 2.435137 0.526241 0.119092 10 6 0 1.252034 1.426936 0.198656 11 8 0 1.207634 2.637222 0.268155 12 1 0 4.132235 1.854747 0.197996 13 1 0 5.755820 -0.049724 0.026150 14 1 0 4.950460 -2.373852 -0.148066 15 1 0 2.494148 -2.877204 -0.158675 16 8 0 -0.288112 -1.703783 -0.062647 17 6 0 -1.933909 0.552047 -1.151078 18 7 0 -3.141796 -0.102509 -0.951040 19 6 0 -3.646744 -0.660319 0.233920 20 6 0 -2.802660 -0.414501 1.466931 21 6 0 -2.066588 0.928524 1.398578 22 1 0 -1.414472 1.059365 2.267376 23 1 0 -2.801481 1.742384 1.429318 24 1 0 -2.088570 -1.244033 1.530308 25 1 0 -3.463172 -0.472629 2.336059 26 8 0 -4.674028 -1.306661 0.213330 27 1 0 -3.627903 -0.379913 -1.799736 28 8 0 -1.485579 0.738720 -2.263744 29 1 0 -1.094687 2.168704 -0.074397 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8914096 0.2395690 0.2185825 Standard basis: 6-31G(d) (6D, 7F) There are 305 symmetry adapted cartesian basis functions of A symmetry. There are 305 symmetry adapted basis functions of A symmetry. 305 basis functions, 572 primitive gaussians, 305 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1404.3654377052 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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. NBasis= 305 RedAO= T EigKep= 3.77D-04 NBF= 305 NBsUse= 305 1.00D-06 EigRej= -1.00D+00 NBFU= 305 Initial guess from the checkpoint file: "/scratch/webmo-13362/379056/Gau-5613.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002714 -0.000196 -0.000211 Ang= 0.31 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) = -911.870654259 A.U. after 11 cycles NFock= 11 Conv=0.73D-08 -V/T= 2.0092 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 0.000046518 -0.000026779 -0.000259565 2 7 0.000617439 0.000597084 0.000825041 3 6 0.000440138 -0.000065468 -0.001071874 4 6 -0.000614137 -0.000366993 0.000519603 5 6 -0.000030147 0.000148454 -0.000029646 6 6 -0.000028363 -0.000061933 -0.000116831 7 6 0.000075844 0.000035071 -0.000138924 8 6 0.000160009 -0.000121140 -0.000037380 9 6 0.000229533 0.000290764 0.000651590 10 6 -0.000309894 -0.000136568 -0.000871273 11 8 0.000166126 -0.000153315 0.000107957 12 1 0.000115713 0.000095173 0.000019645 13 1 -0.000007441 0.000042854 -0.000055752 14 1 -0.000024156 -0.000016577 -0.000012681 15 1 -0.000094107 -0.000062444 0.000008485 16 8 -0.000301504 -0.000445185 0.000170893 17 6 -0.000182921 -0.000352890 -0.000933027 18 7 0.000253825 -0.000239918 0.000368498 19 6 0.000060796 0.000347340 0.000547602 20 6 -0.000106745 0.000045067 -0.000423494 21 6 0.000280123 0.000327131 0.000625038 22 1 -0.000142619 -0.000076160 0.000012148 23 1 0.000033419 -0.000075594 -0.000049311 24 1 -0.000098806 0.000029635 -0.000020897 25 1 -0.000145660 0.000063754 0.000040464 26 8 -0.000032486 -0.000152814 -0.000170713 27 1 -0.000024997 -0.000108938 -0.000044477 28 8 -0.000128172 0.000138126 0.000253874 29 1 -0.000207327 0.000302262 0.000085006 ------------------------------------------------------------------- Cartesian Forces: Max 0.001071874 RMS 0.000311622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000661533 RMS 0.000147889 Search for a local minimum. Step number 11 out of a maximum of 174 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 7 8 9 10 11 DE= -6.79D-05 DEPred=-6.67D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 7.01D-02 DXNew= 2.3815D+00 2.1023D-01 Trust test= 1.02D+00 RLast= 7.01D-02 DXMaxT set to 1.42D+00 ITU= 1 0 1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00178 0.00501 0.00572 0.01249 0.01491 Eigenvalues --- 0.02036 0.02059 0.02311 0.02413 0.02597 Eigenvalues --- 0.02673 0.02700 0.02710 0.02720 0.02772 Eigenvalues --- 0.02808 0.02833 0.02849 0.03104 0.03216 Eigenvalues --- 0.03720 0.04424 0.04650 0.04987 0.05501 Eigenvalues --- 0.05827 0.07090 0.08475 0.08846 0.09297 Eigenvalues --- 0.11856 0.15604 0.15977 0.15990 0.16000 Eigenvalues --- 0.16004 0.17351 0.20043 0.21321 0.22000 Eigenvalues --- 0.22447 0.23241 0.23457 0.24053 0.24579 Eigenvalues --- 0.24944 0.24999 0.25045 0.25879 0.26823 Eigenvalues --- 0.27204 0.28293 0.29226 0.30856 0.31222 Eigenvalues --- 0.31662 0.31763 0.32091 0.32349 0.32777 Eigenvalues --- 0.32817 0.33248 0.33538 0.39856 0.43628 Eigenvalues --- 0.44392 0.44953 0.46512 0.47790 0.49025 Eigenvalues --- 0.49504 0.50126 0.50732 0.54379 0.55027 Eigenvalues --- 0.56711 0.57600 0.98272 1.00269 1.00841 Eigenvalues --- 1.03495 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-8.49988419D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99963 -0.02533 -0.03452 0.06023 Iteration 1 RMS(Cart)= 0.00615077 RMS(Int)= 0.00002325 Iteration 2 RMS(Cart)= 0.00003936 RMS(Int)= 0.00000747 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000747 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75723 0.00004 -0.00004 0.00075 0.00071 2.75794 R2 2.91442 -0.00022 -0.00019 -0.00046 -0.00065 2.91377 R3 2.91230 -0.00039 0.00005 -0.00147 -0.00141 2.91089 R4 2.06889 0.00009 0.00013 -0.00003 0.00009 2.06898 R5 2.65634 -0.00066 -0.00064 0.00041 -0.00022 2.65611 R6 2.67062 -0.00004 -0.00001 0.00015 0.00014 2.67075 R7 2.81407 0.00044 0.00053 -0.00039 0.00015 2.81422 R8 2.29951 -0.00054 -0.00004 -0.00073 -0.00077 2.29873 R9 2.62152 -0.00014 -0.00005 -0.00015 -0.00020 2.62132 R10 2.64016 -0.00038 -0.00021 -0.00032 -0.00053 2.63963 R11 2.64807 -0.00018 -0.00005 -0.00028 -0.00033 2.64773 R12 2.05159 -0.00011 -0.00007 -0.00020 -0.00027 2.05133 R13 2.64765 -0.00018 -0.00004 -0.00032 -0.00035 2.64730 R14 2.05270 -0.00003 -0.00002 -0.00003 -0.00005 2.05265 R15 2.64816 -0.00018 -0.00007 -0.00027 -0.00033 2.64783 R16 2.05278 -0.00006 -0.00003 -0.00011 -0.00014 2.05264 R17 2.62147 -0.00022 -0.00004 -0.00038 -0.00042 2.62105 R18 2.05167 -0.00015 -0.00009 -0.00028 -0.00037 2.05130 R19 2.81393 0.00044 0.00039 0.00005 0.00044 2.81437 R20 2.29241 -0.00010 -0.00008 -0.00002 -0.00010 2.29232 R21 2.62356 -0.00024 -0.00029 0.00024 -0.00006 2.62350 R22 2.29419 0.00027 0.00013 -0.00004 0.00009 2.29428 R23 2.65253 -0.00025 0.00006 -0.00086 -0.00081 2.65172 R24 1.92115 -0.00009 -0.00005 -0.00017 -0.00022 1.92093 R25 2.86169 -0.00020 -0.00025 -0.00006 -0.00031 2.86137 R26 2.29389 0.00002 0.00000 0.00001 0.00001 2.29390 R27 2.89701 -0.00016 0.00009 -0.00058 -0.00049 2.89652 R28 2.07187 -0.00007 -0.00008 -0.00021 -0.00030 2.07158 R29 2.06581 -0.00014 -0.00012 -0.00020 -0.00032 2.06549 R30 2.06766 0.00005 0.00002 0.00031 0.00033 2.06799 R31 2.07301 0.00004 0.00000 0.00016 0.00016 2.07316 A1 1.90984 0.00040 0.00018 0.00214 0.00231 1.91215 A2 2.00791 -0.00048 -0.00019 -0.00174 -0.00193 2.00598 A3 1.81003 0.00006 -0.00026 -0.00023 -0.00048 1.80955 A4 1.98348 0.00001 0.00055 -0.00104 -0.00047 1.98301 A5 1.84057 -0.00024 -0.00065 -0.00153 -0.00219 1.83838 A6 1.89615 0.00026 0.00025 0.00248 0.00272 1.89887 A7 2.19175 0.00007 -0.00027 0.00386 0.00358 2.19533 A8 2.12873 -0.00034 -0.00009 -0.00236 -0.00247 2.12626 A9 1.95103 0.00029 0.00032 0.00033 0.00062 1.95164 A10 1.84699 -0.00012 -0.00010 -0.00042 -0.00052 1.84647 A11 2.18454 0.00005 0.00021 0.00026 0.00047 2.18500 A12 2.25166 0.00007 -0.00012 0.00016 0.00005 2.25171 A13 2.27103 -0.00018 -0.00012 -0.00078 -0.00090 2.27013 A14 1.89109 0.00010 0.00000 0.00079 0.00079 1.89188 A15 2.12105 0.00008 0.00012 0.00001 0.00013 2.12117 A16 2.04814 -0.00005 -0.00006 -0.00003 -0.00010 2.04804 A17 2.11082 0.00003 0.00002 0.00007 0.00010 2.11091 A18 2.12422 0.00002 0.00004 -0.00004 0.00000 2.12422 A19 2.11389 -0.00004 -0.00004 -0.00003 -0.00007 2.11382 A20 2.08617 0.00004 0.00007 -0.00002 0.00005 2.08622 A21 2.08313 0.00000 -0.00004 0.00005 0.00002 2.08314 A22 2.11346 0.00003 0.00004 0.00006 0.00010 2.11356 A23 2.08292 0.00000 -0.00001 0.00008 0.00007 2.08299 A24 2.08680 -0.00003 -0.00003 -0.00014 -0.00017 2.08663 A25 2.04790 -0.00002 -0.00002 -0.00001 -0.00004 2.04786 A26 2.12468 -0.00001 -0.00006 0.00010 0.00004 2.12473 A27 2.11060 0.00003 0.00008 -0.00009 -0.00001 2.11059 A28 2.12193 0.00000 -0.00004 0.00002 -0.00002 2.12191 A29 1.89055 -0.00011 -0.00005 -0.00028 -0.00034 1.89021 A30 2.27068 0.00012 0.00009 0.00029 0.00038 2.27106 A31 1.84375 -0.00015 -0.00016 0.00009 -0.00007 1.84368 A32 2.17983 0.00018 0.00011 0.00031 0.00042 2.18025 A33 2.25960 -0.00004 0.00005 -0.00040 -0.00035 2.25925 A34 2.02927 0.00000 -0.00002 0.00053 0.00051 2.02978 A35 2.12780 -0.00009 -0.00025 0.00008 -0.00018 2.12762 A36 2.12450 0.00011 0.00024 -0.00012 0.00010 2.12460 A37 2.24207 0.00007 0.00012 0.00162 0.00174 2.24380 A38 2.00907 0.00000 0.00014 -0.00036 -0.00022 2.00885 A39 2.00898 -0.00006 -0.00005 0.00031 0.00026 2.00924 A40 2.00682 -0.00008 0.00000 0.00084 0.00083 2.00765 A41 2.09638 0.00016 -0.00003 0.00020 0.00016 2.09654 A42 2.17969 -0.00008 0.00009 -0.00102 -0.00094 2.17875 A43 1.95361 0.00007 0.00032 0.00136 0.00170 1.95531 A44 1.86219 -0.00005 -0.00013 0.00027 0.00014 1.86233 A45 1.87751 0.00001 0.00004 -0.00064 -0.00060 1.87691 A46 1.93124 -0.00004 -0.00044 -0.00062 -0.00106 1.93017 A47 1.95211 -0.00004 -0.00019 0.00004 -0.00015 1.95196 A48 1.88319 0.00006 0.00041 -0.00046 -0.00005 1.88315 A49 1.97442 0.00000 0.00062 0.00036 0.00102 1.97544 A50 1.90622 -0.00007 -0.00024 0.00011 -0.00015 1.90607 A51 1.87756 0.00004 0.00019 -0.00101 -0.00082 1.87674 A52 1.93427 0.00015 -0.00004 0.00126 0.00121 1.93548 A53 1.90397 -0.00009 -0.00029 -0.00051 -0.00080 1.90317 A54 1.86325 -0.00004 -0.00029 -0.00033 -0.00062 1.86263 D1 -0.85612 -0.00011 -0.00250 -0.00774 -0.01025 -0.86637 D2 2.10814 0.00006 -0.00270 0.00600 0.00329 2.11143 D3 1.40164 -0.00014 -0.00174 -0.00873 -0.01046 1.39119 D4 -1.91728 0.00003 -0.00194 0.00501 0.00308 -1.91420 D5 -2.81336 -0.00003 -0.00171 -0.00676 -0.00847 -2.82184 D6 0.15090 0.00013 -0.00191 0.00698 0.00507 0.15597 D7 2.18643 -0.00037 0.00352 -0.02005 -0.01653 2.16990 D8 -1.01521 -0.00017 0.00304 -0.01095 -0.00791 -1.02313 D9 -0.08464 -0.00007 0.00316 -0.01866 -0.01550 -0.10014 D10 2.99691 0.00013 0.00269 -0.00957 -0.00689 2.99002 D11 -2.15962 -0.00024 0.00299 -0.02013 -0.01715 -2.17677 D12 0.92193 -0.00004 0.00251 -0.01103 -0.00853 0.91339 D13 -1.52928 -0.00017 -0.00436 0.00952 0.00515 -1.52413 D14 0.63382 -0.00002 -0.00416 0.01149 0.00733 0.64116 D15 2.64988 -0.00008 -0.00452 0.01062 0.00609 2.65597 D16 0.69169 -0.00002 -0.00377 0.01004 0.00627 0.69796 D17 2.85479 0.00013 -0.00357 0.01202 0.00845 2.86324 D18 -1.41234 0.00007 -0.00393 0.01114 0.00721 -1.40513 D19 2.73456 -0.00013 -0.00409 0.00916 0.00507 2.73963 D20 -1.38552 0.00001 -0.00389 0.01113 0.00725 -1.37827 D21 0.63054 -0.00005 -0.00425 0.01025 0.00600 0.63654 D22 3.02881 -0.00008 -0.00039 0.00286 0.00249 3.03129 D23 -0.11453 -0.00004 -0.00187 0.00446 0.00262 -0.11191 D24 0.04908 -0.00018 -0.00018 -0.00941 -0.00958 0.03950 D25 -3.09426 -0.00014 -0.00165 -0.00780 -0.00945 -3.10371 D26 -3.03566 0.00000 0.00055 -0.00347 -0.00290 -3.03855 D27 0.10695 0.00005 0.00047 -0.00236 -0.00187 0.10508 D28 -0.04919 0.00014 0.00032 0.00894 0.00926 -0.03994 D29 3.09341 0.00019 0.00024 0.01005 0.01028 3.10370 D30 3.11799 0.00010 0.00041 0.00205 0.00246 3.12045 D31 -0.02890 0.00015 -0.00004 0.00605 0.00601 -0.02289 D32 -0.02177 0.00005 0.00195 0.00036 0.00232 -0.01945 D33 3.11453 0.00010 0.00150 0.00436 0.00587 3.12039 D34 3.13428 0.00009 -0.00050 0.00430 0.00380 3.13808 D35 -0.00290 0.00006 -0.00044 0.00393 0.00349 0.00059 D36 -0.00141 0.00003 0.00001 -0.00016 -0.00016 -0.00156 D37 -3.13859 0.00000 0.00007 -0.00053 -0.00046 -3.13905 D38 -3.13375 -0.00011 0.00025 -0.00460 -0.00435 -3.13810 D39 -0.00025 -0.00006 0.00024 -0.00075 -0.00052 -0.00077 D40 0.00309 -0.00006 -0.00016 -0.00101 -0.00117 0.00192 D41 3.13658 -0.00002 -0.00017 0.00283 0.00266 3.13925 D42 -0.00037 0.00000 0.00011 0.00058 0.00068 0.00031 D43 -3.13981 0.00000 0.00023 -0.00012 0.00011 -3.13970 D44 3.13678 0.00003 0.00005 0.00095 0.00099 3.13777 D45 -0.00266 0.00003 0.00017 0.00025 0.00042 -0.00224 D46 0.00055 -0.00001 -0.00007 0.00015 0.00008 0.00064 D47 -3.13973 0.00001 -0.00002 0.00024 0.00022 -3.13951 D48 3.14000 0.00000 -0.00019 0.00084 0.00065 3.14065 D49 -0.00028 0.00002 -0.00014 0.00093 0.00079 0.00051 D50 0.00102 -0.00003 -0.00008 -0.00128 -0.00135 -0.00034 D51 -3.13874 0.00002 -0.00004 -0.00007 -0.00012 -3.13886 D52 3.14129 -0.00004 -0.00013 -0.00136 -0.00149 3.13980 D53 0.00154 0.00000 -0.00010 -0.00016 -0.00026 0.00128 D54 -0.00280 0.00006 0.00019 0.00170 0.00189 -0.00091 D55 -3.13434 0.00000 0.00020 -0.00307 -0.00287 -3.13721 D56 3.13697 0.00002 0.00016 0.00051 0.00066 3.13764 D57 0.00543 -0.00004 0.00017 -0.00426 -0.00409 0.00134 D58 0.02913 -0.00005 -0.00035 -0.00479 -0.00513 0.02400 D59 -3.11354 -0.00010 -0.00026 -0.00597 -0.00622 -3.11976 D60 -3.12148 0.00000 -0.00036 -0.00050 -0.00086 -3.12234 D61 0.01904 -0.00005 -0.00027 -0.00169 -0.00195 0.01708 D62 -0.33718 0.00004 -0.00073 0.01590 0.01516 -0.32202 D63 3.04709 0.00002 -0.00194 0.00773 0.00578 3.05287 D64 2.86433 -0.00015 -0.00023 0.00682 0.00658 2.87091 D65 -0.03458 -0.00018 -0.00144 -0.00136 -0.00280 -0.03738 D66 0.09071 0.00003 -0.00120 -0.00175 -0.00295 0.08776 D67 -3.02604 -0.00011 -0.00233 -0.00251 -0.00484 -3.03089 D68 2.98963 0.00006 0.00003 0.00634 0.00637 2.99601 D69 -0.12712 -0.00008 -0.00110 0.00558 0.00448 -0.12264 D70 0.55127 -0.00009 0.00052 -0.00798 -0.00745 0.54382 D71 -1.56370 -0.00004 0.00095 -0.00820 -0.00725 -1.57095 D72 2.70246 -0.00009 0.00052 -0.00749 -0.00697 2.69549 D73 -2.61651 0.00006 0.00171 -0.00716 -0.00544 -2.62196 D74 1.55170 0.00010 0.00215 -0.00738 -0.00524 1.54646 D75 -0.46533 0.00005 0.00171 -0.00667 -0.00496 -0.47029 D76 -0.93175 0.00006 0.00200 0.00316 0.00515 -0.92660 D77 -3.07941 0.00003 0.00189 0.00180 0.00369 -3.07573 D78 1.15719 0.00005 0.00244 0.00177 0.00422 1.16140 D79 1.14283 0.00001 0.00175 0.00398 0.00573 1.14856 D80 -1.00483 -0.00002 0.00165 0.00262 0.00426 -1.00057 D81 -3.05142 0.00000 0.00220 0.00259 0.00479 -3.04662 D82 -3.04021 0.00003 0.00185 0.00300 0.00484 -3.03537 D83 1.09532 0.00000 0.00174 0.00164 0.00337 1.09869 D84 -0.95127 0.00002 0.00229 0.00161 0.00390 -0.94736 Item Value Threshold Converged? Maximum Force 0.000662 0.000450 NO RMS Force 0.000148 0.000300 YES Maximum Displacement 0.034620 0.001800 NO RMS Displacement 0.006148 0.001200 NO Predicted change in Energy=-1.699053D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.502037 0.044984 -0.140829 2 7 0 -0.313529 -0.121833 1.296736 3 6 0 0.681668 0.497392 2.072446 4 6 0 0.371943 0.144776 3.485780 5 6 0 1.042412 0.471999 4.655209 6 6 0 0.506838 -0.004581 5.859024 7 6 0 -0.659365 -0.780594 5.875487 8 6 0 -1.328562 -1.106582 4.688393 9 6 0 -0.790049 -0.630235 3.502280 10 6 0 -1.260981 -0.796894 2.099263 11 8 0 -2.238603 -1.378811 1.678434 12 1 0 -2.234218 -1.704995 4.689281 13 1 0 -1.050623 -1.133452 6.825358 14 1 0 1.002280 0.232018 6.796266 15 1 0 1.943441 1.076917 4.631491 16 8 0 1.592929 1.173438 1.633945 17 6 0 -0.513396 1.547003 -0.489067 18 7 0 0.406197 1.964501 -1.441646 19 6 0 1.567451 1.311152 -1.881735 20 6 0 1.777853 -0.075376 -1.310781 21 6 0 0.450681 -0.785489 -1.021398 22 1 0 0.622962 -1.757190 -0.548450 23 1 0 -0.063915 -0.982938 -1.969960 24 1 0 2.358010 0.048191 -0.388896 25 1 0 2.391685 -0.634606 -2.021515 26 8 0 2.328532 1.869566 -2.644906 27 1 0 0.329494 2.940145 -1.716488 28 8 0 -1.317882 2.313132 0.000667 29 1 0 -1.527760 -0.298954 -0.309097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.459437 0.000000 3 C 2.550376 1.405555 0.000000 4 C 3.731768 2.309300 1.489221 0.000000 5 C 5.056644 3.670225 2.607958 1.387143 0.000000 6 C 6.084285 4.636941 3.823704 2.381762 1.401121 7 C 6.074733 4.638807 4.230217 2.762355 2.440105 8 C 5.032955 3.674692 3.668370 2.429793 2.848602 9 C 3.716331 2.313000 2.341350 1.396833 2.429419 10 C 2.510531 1.413302 2.334476 2.340003 3.667229 11 O 2.890082 2.330579 3.493332 3.521757 4.801223 12 H 5.421516 4.207708 4.494522 3.414988 3.934052 13 H 7.086425 5.668540 5.315135 3.848422 3.415819 14 H 7.100791 5.665809 4.742118 3.371091 2.154838 15 H 5.460796 4.201370 2.911465 2.156651 1.085515 16 O 2.968521 2.329382 1.216436 2.445044 3.150099 17 C 1.541901 2.452356 3.015164 4.306910 5.480852 18 N 2.490293 3.517034 3.818001 5.252818 6.309039 19 C 2.986087 3.961591 4.133081 5.621377 6.611465 20 C 2.565380 3.342930 3.602209 5.003203 6.036019 21 C 1.540376 2.529466 3.357232 4.602852 5.844253 22 H 2.163241 2.637446 3.457699 4.467158 5.676556 23 H 2.143431 3.387493 4.369018 5.588095 6.872675 24 H 2.870787 3.163445 3.011662 4.355101 5.230048 25 H 3.517450 4.311833 4.578875 5.917524 6.900997 26 O 4.196621 5.146134 5.181547 6.662466 7.543141 27 H 3.399428 4.343813 4.521846 5.905885 6.870118 28 O 2.414565 2.935571 3.404024 4.438838 5.534032 29 H 1.094858 2.020996 3.344770 4.266950 5.643092 6 7 8 9 10 6 C 0.000000 7 C 1.400891 0.000000 8 C 2.439974 1.401172 0.000000 9 C 2.761811 2.381553 1.386999 0.000000 10 C 4.229509 3.823882 2.608461 1.489298 0.000000 11 O 5.186837 4.524059 3.156285 2.446444 1.213042 12 H 3.431194 2.177559 1.085501 2.156317 2.912049 13 H 2.152635 1.086208 2.155132 3.371050 4.742731 14 H 1.086216 2.152738 3.415816 3.847891 5.314400 15 H 2.177224 3.431104 3.934070 3.414887 4.493514 16 O 4.518696 5.184761 4.802422 3.524556 3.499075 17 C 6.614117 6.778389 5.874700 4.554970 3.571020 18 N 7.562221 7.887420 7.072363 5.710172 4.789866 19 C 7.923092 8.337181 7.576207 6.189863 5.319043 20 C 7.281936 7.621011 6.833981 5.483388 4.624230 21 C 6.924823 6.985646 5.989201 4.693312 3.559275 22 H 6.643858 6.623071 5.626390 4.435656 3.388479 23 H 7.910495 7.870612 6.778517 5.531463 4.245722 24 H 6.516604 7.002423 6.379904 5.050920 4.472382 25 H 8.127267 8.467163 7.686733 6.374619 5.509003 26 O 8.896506 9.409993 8.718318 7.332288 6.519337 27 H 8.129652 8.512334 7.755492 6.421568 5.572704 28 O 6.559096 6.672203 5.802528 4.604705 3.752280 29 H 6.501689 6.263798 5.066246 3.896224 2.473724 11 12 13 14 15 11 O 0.000000 12 H 3.028467 0.000000 13 H 5.287942 2.508064 0.000000 14 H 6.268197 4.320454 2.465718 0.000000 15 H 5.678084 5.019483 4.320093 2.507167 0.000000 16 O 4.603976 5.680450 6.265851 5.280596 3.019513 17 C 4.029242 6.352323 7.808602 7.556621 5.698872 18 N 5.282765 7.617431 8.947793 8.439194 6.327236 19 C 5.864874 8.168725 9.415087 8.763084 6.528272 20 C 5.173613 7.399535 8.678512 8.149860 6.055229 21 C 3.856602 6.376992 7.996661 7.902876 6.136126 22 H 3.645647 5.966576 7.587028 7.618772 6.050423 23 H 4.265767 7.041098 8.851772 8.914012 7.200808 24 H 5.238229 7.067539 8.066011 7.314256 5.141442 25 H 5.973528 8.220675 9.506077 8.968542 6.884237 26 O 7.078273 9.348073 10.493937 9.673481 7.329566 27 H 6.064158 8.317681 9.563580 8.958436 6.809793 28 O 4.158494 6.242445 7.650280 7.476252 5.797326 29 H 2.371006 5.240211 7.198923 7.561032 6.192872 16 17 18 19 20 16 O 0.000000 17 C 3.013857 0.000000 18 N 3.390188 1.388295 0.000000 19 C 3.518468 2.514970 1.403230 0.000000 20 C 3.203926 2.925261 2.461639 1.514173 0.000000 21 C 3.491843 2.579406 2.782271 2.526511 1.532772 22 H 3.780511 3.494643 3.833507 3.476267 2.177940 23 H 4.514778 2.965751 3.031093 2.816379 2.156455 24 H 2.437912 3.240593 2.930887 2.109175 1.096231 25 H 4.155649 3.943008 3.321712 2.117753 1.093010 26 O 4.397075 3.581654 2.269850 1.213879 2.421970 27 H 3.992859 2.039086 1.016515 2.052671 3.369824 28 O 3.526942 1.214081 2.274700 3.587833 4.124130 29 H 3.960057 2.113973 3.185292 3.827004 3.461277 21 22 23 24 25 21 C 0.000000 22 H 1.094333 0.000000 23 H 1.097071 1.758396 0.000000 24 H 2.175543 2.509035 3.070621 0.000000 25 H 2.188720 2.560957 2.480719 1.769969 0.000000 26 O 3.634751 4.522993 3.783667 2.899630 2.581372 27 H 3.791857 4.849268 3.950899 3.773695 4.138178 28 O 3.711318 4.542679 4.039788 4.335193 5.151628 29 H 2.158313 2.609472 2.317141 3.902062 4.290348 26 27 28 29 26 O 0.000000 27 H 2.450357 0.000000 28 O 4.526825 2.460816 0.000000 29 H 5.002947 3.990227 2.638750 0.000000 Stoichiometry C13H10N2O4 Framework group C1[X(C13H10N2O4)] Deg. of freedom 81 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 -1.237156 1.102021 0.115894 2 7 0 0.122382 0.574848 0.176722 3 6 0 0.488286 -0.773988 0.027257 4 6 0 1.977325 -0.790647 0.010956 5 6 0 2.857297 -1.858130 -0.090508 6 6 0 4.227520 -1.565601 -0.083167 7 6 0 4.685412 -0.245920 0.023013 8 6 0 3.788178 0.825346 0.126172 9 6 0 2.434107 0.525016 0.118301 10 6 0 1.250869 1.425203 0.205602 11 8 0 1.207020 2.634645 0.288048 12 1 0 4.131472 1.852002 0.206415 13 1 0 5.754115 -0.051704 0.023874 14 1 0 4.948111 -2.374498 -0.162532 15 1 0 2.491790 -2.876690 -0.175848 16 8 0 -0.288979 -1.705221 -0.064292 17 6 0 -1.940809 0.570393 -1.148899 18 7 0 -3.140417 -0.099428 -0.949789 19 6 0 -3.638395 -0.669223 0.231906 20 6 0 -2.795647 -0.424402 1.465826 21 6 0 -2.062398 0.920174 1.403787 22 1 0 -1.408288 1.048432 2.271689 23 1 0 -2.799446 1.731910 1.441332 24 1 0 -2.079152 -1.251796 1.527279 25 1 0 -3.456696 -0.487355 2.333997 26 8 0 -4.660874 -1.323074 0.209142 27 1 0 -3.628706 -0.371037 -1.798968 28 8 0 -1.499974 0.773500 -2.261735 29 1 0 -1.092038 2.172554 -0.061909 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8885351 0.2399477 0.2187537 Standard basis: 6-31G(d) (6D, 7F) There are 305 symmetry adapted cartesian basis functions of A symmetry. There are 305 symmetry adapted basis functions of A symmetry. 305 basis functions, 572 primitive gaussians, 305 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1404.4152465895 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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. NBasis= 305 RedAO= T EigKep= 3.76D-04 NBF= 305 NBsUse= 305 1.00D-06 EigRej= -1.00D+00 NBFU= 305 Initial guess from the checkpoint file: "/scratch/webmo-13362/379056/Gau-5613.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003537 -0.000422 -0.000191 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) = -911.870672947 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0092 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 0.000056028 -0.000023740 -0.000239591 2 7 0.000177710 0.000375154 0.000595195 3 6 -0.000295551 -0.000099493 -0.000917519 4 6 -0.000270852 -0.000349095 0.000497940 5 6 -0.000014991 0.000141750 -0.000029350 6 6 0.000036456 -0.000013842 0.000003533 7 6 -0.000003135 -0.000004821 -0.000019600 8 6 0.000017905 -0.000014950 -0.000005941 9 6 0.000313680 0.000074234 0.000286177 10 6 -0.000214156 0.000034656 -0.000491778 11 8 0.000070806 -0.000061078 0.000033514 12 1 0.000017659 -0.000007484 0.000024265 13 1 0.000001159 0.000000945 -0.000003193 14 1 -0.000024265 0.000000506 0.000006671 15 1 -0.000004715 -0.000016799 -0.000006089 16 8 0.000107220 0.000023747 0.000042339 17 6 0.000649572 -0.000156082 -0.000031102 18 7 -0.000181199 -0.000152432 0.000296783 19 6 0.000051000 0.000054974 0.000351504 20 6 -0.000004051 -0.000012506 -0.000105117 21 6 -0.000092424 0.000050155 0.000058738 22 1 -0.000042077 0.000050451 -0.000041146 23 1 0.000011942 -0.000125618 -0.000058967 24 1 0.000026750 0.000119015 -0.000048289 25 1 -0.000078580 -0.000027345 -0.000015637 26 8 0.000001455 -0.000021397 -0.000138011 27 1 -0.000005057 -0.000004018 -0.000075844 28 8 -0.000285775 0.000150582 -0.000004428 29 1 -0.000022514 0.000014531 0.000034943 ------------------------------------------------------------------- Cartesian Forces: Max 0.000917519 RMS 0.000198319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000522228 RMS 0.000086043 Search for a local minimum. Step number 12 out of a maximum of 174 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 DE= -1.87D-05 DEPred=-1.70D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 5.70D-02 DXNew= 2.3815D+00 1.7096D-01 Trust test= 1.10D+00 RLast= 5.70D-02 DXMaxT set to 1.42D+00 ITU= 1 1 0 1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00146 0.00507 0.00603 0.01104 0.01506 Eigenvalues --- 0.01978 0.02118 0.02299 0.02397 0.02599 Eigenvalues --- 0.02687 0.02708 0.02713 0.02722 0.02774 Eigenvalues --- 0.02810 0.02834 0.02851 0.03110 0.03270 Eigenvalues --- 0.03738 0.04378 0.04748 0.04967 0.05555 Eigenvalues --- 0.05798 0.07133 0.08513 0.08863 0.09311 Eigenvalues --- 0.12001 0.15673 0.15974 0.15995 0.16000 Eigenvalues --- 0.16004 0.18329 0.20454 0.21963 0.22028 Eigenvalues --- 0.22453 0.23028 0.23380 0.24394 0.24553 Eigenvalues --- 0.24898 0.25030 0.25341 0.25950 0.26437 Eigenvalues --- 0.27201 0.28322 0.29091 0.30877 0.31218 Eigenvalues --- 0.31686 0.31823 0.32090 0.32345 0.32774 Eigenvalues --- 0.32822 0.33257 0.33572 0.40217 0.43634 Eigenvalues --- 0.44386 0.45277 0.46552 0.47552 0.49006 Eigenvalues --- 0.49520 0.50090 0.50705 0.54386 0.54722 Eigenvalues --- 0.56695 0.57476 0.98557 1.00158 1.00837 Eigenvalues --- 1.03881 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.73424756D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.05875 0.07411 -0.07757 -0.10195 0.04665 Iteration 1 RMS(Cart)= 0.01155219 RMS(Int)= 0.00003434 Iteration 2 RMS(Cart)= 0.00005882 RMS(Int)= 0.00000526 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000526 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75794 -0.00001 0.00003 0.00028 0.00031 2.75825 R2 2.91377 -0.00013 -0.00015 -0.00069 -0.00084 2.91293 R3 2.91089 -0.00007 -0.00035 -0.00046 -0.00080 2.91008 R4 2.06898 0.00001 0.00001 -0.00002 -0.00001 2.06897 R5 2.65611 -0.00052 -0.00006 -0.00093 -0.00099 2.65512 R6 2.67075 -0.00004 -0.00002 -0.00021 -0.00023 2.67053 R7 2.81422 0.00045 0.00001 0.00087 0.00088 2.81510 R8 2.29873 0.00008 -0.00017 -0.00010 -0.00028 2.29846 R9 2.62132 -0.00001 -0.00005 -0.00003 -0.00008 2.62124 R10 2.63963 -0.00022 -0.00009 -0.00041 -0.00050 2.63913 R11 2.64773 -0.00001 -0.00007 -0.00002 -0.00009 2.64765 R12 2.05133 -0.00001 -0.00008 -0.00003 -0.00011 2.05122 R13 2.64730 0.00000 -0.00007 -0.00004 -0.00010 2.64720 R14 2.05265 -0.00001 -0.00002 -0.00001 -0.00003 2.05262 R15 2.64783 -0.00001 -0.00007 -0.00003 -0.00010 2.64773 R16 2.05264 0.00000 -0.00004 0.00000 -0.00005 2.05259 R17 2.62105 0.00001 -0.00008 -0.00004 -0.00013 2.62092 R18 2.05130 -0.00001 -0.00010 -0.00002 -0.00012 2.05118 R19 2.81437 0.00035 0.00010 0.00081 0.00090 2.81527 R20 2.29232 -0.00004 0.00000 -0.00003 -0.00004 2.29228 R21 2.62350 -0.00030 -0.00002 -0.00063 -0.00065 2.62285 R22 2.29428 0.00028 0.00002 0.00026 0.00028 2.29456 R23 2.65172 -0.00005 -0.00013 -0.00036 -0.00049 2.65123 R24 1.92093 0.00002 -0.00007 0.00003 -0.00004 1.92089 R25 2.86137 -0.00014 -0.00001 -0.00029 -0.00030 2.86107 R26 2.29390 0.00008 -0.00001 0.00007 0.00006 2.29396 R27 2.89652 0.00002 -0.00001 -0.00010 -0.00011 2.89641 R28 2.07158 -0.00001 -0.00014 0.00004 -0.00010 2.07148 R29 2.06549 -0.00002 -0.00007 -0.00007 -0.00014 2.06535 R30 2.06799 -0.00007 0.00018 -0.00018 0.00000 2.06799 R31 2.07316 0.00007 0.00000 0.00032 0.00032 2.07348 A1 1.91215 -0.00013 0.00087 -0.00073 0.00014 1.91229 A2 2.00598 0.00010 -0.00053 -0.00035 -0.00087 2.00511 A3 1.80955 0.00000 -0.00054 0.00038 -0.00016 1.80939 A4 1.98301 0.00002 -0.00016 -0.00024 -0.00040 1.98261 A5 1.83838 0.00006 -0.00022 0.00047 0.00025 1.83863 A6 1.89887 -0.00004 0.00055 0.00065 0.00120 1.90007 A7 2.19533 -0.00019 0.00037 -0.00009 0.00028 2.19561 A8 2.12626 0.00002 -0.00043 -0.00007 -0.00050 2.12575 A9 1.95164 0.00018 0.00012 0.00064 0.00076 1.95241 A10 1.84647 -0.00002 -0.00013 -0.00024 -0.00037 1.84610 A11 2.18500 0.00010 -0.00003 0.00024 0.00021 2.18521 A12 2.25171 -0.00008 0.00016 0.00000 0.00016 2.25187 A13 2.27013 -0.00007 -0.00015 -0.00041 -0.00056 2.26957 A14 1.89188 -0.00002 0.00013 0.00012 0.00025 1.89214 A15 2.12117 0.00009 0.00002 0.00029 0.00030 2.12148 A16 2.04804 -0.00004 -0.00002 -0.00013 -0.00015 2.04789 A17 2.11091 0.00001 0.00002 0.00003 0.00005 2.11096 A18 2.12422 0.00002 0.00000 0.00010 0.00010 2.12432 A19 2.11382 -0.00003 0.00000 -0.00010 -0.00011 2.11371 A20 2.08622 0.00004 0.00000 0.00017 0.00017 2.08639 A21 2.08314 0.00000 0.00001 -0.00007 -0.00006 2.08308 A22 2.11356 0.00001 0.00002 0.00008 0.00010 2.11366 A23 2.08299 0.00000 0.00001 -0.00002 -0.00001 2.08298 A24 2.08663 0.00000 -0.00003 -0.00007 -0.00009 2.08654 A25 2.04786 -0.00001 -0.00001 -0.00001 -0.00002 2.04784 A26 2.12473 -0.00002 0.00002 -0.00014 -0.00013 2.12460 A27 2.11059 0.00003 0.00000 0.00015 0.00015 2.11074 A28 2.12191 -0.00001 0.00001 -0.00013 -0.00013 2.12178 A29 1.89021 -0.00006 -0.00006 -0.00016 -0.00023 1.88998 A30 2.27106 0.00008 0.00006 0.00030 0.00036 2.27142 A31 1.84368 -0.00007 -0.00005 -0.00026 -0.00031 1.84337 A32 2.18025 0.00007 0.00011 0.00021 0.00032 2.18057 A33 2.25925 0.00000 -0.00006 0.00005 -0.00001 2.25924 A34 2.02978 0.00001 -0.00007 -0.00008 -0.00017 2.02961 A35 2.12762 0.00000 -0.00004 0.00011 0.00008 2.12770 A36 2.12460 -0.00001 0.00013 -0.00009 0.00004 2.12464 A37 2.24380 0.00006 0.00026 0.00044 0.00068 2.24449 A38 2.00885 0.00001 -0.00019 0.00013 -0.00004 2.00880 A39 2.00924 -0.00006 -0.00015 -0.00025 -0.00039 2.00885 A40 2.00765 -0.00002 0.00032 0.00045 0.00072 2.00837 A41 2.09654 0.00003 0.00002 0.00001 0.00002 2.09655 A42 2.17875 -0.00001 -0.00022 -0.00045 -0.00069 2.17806 A43 1.95531 0.00000 0.00035 0.00030 0.00064 1.95594 A44 1.86233 -0.00013 -0.00020 -0.00070 -0.00090 1.86143 A45 1.87691 0.00007 -0.00016 -0.00017 -0.00032 1.87658 A46 1.93017 0.00011 -0.00004 0.00103 0.00100 1.93117 A47 1.95196 -0.00008 0.00005 -0.00057 -0.00052 1.95144 A48 1.88315 0.00002 -0.00003 0.00007 0.00004 1.88319 A49 1.97544 -0.00004 0.00050 -0.00009 0.00041 1.97584 A50 1.90607 0.00001 -0.00016 -0.00035 -0.00051 1.90557 A51 1.87674 0.00005 -0.00048 0.00094 0.00045 1.87719 A52 1.93548 0.00003 0.00051 0.00010 0.00061 1.93609 A53 1.90317 0.00000 -0.00033 0.00018 -0.00015 1.90302 A54 1.86263 -0.00004 -0.00011 -0.00079 -0.00090 1.86173 D1 -0.86637 0.00004 0.00300 0.00881 0.01182 -0.85456 D2 2.11143 0.00010 0.00353 0.01284 0.01637 2.12780 D3 1.39119 0.00003 0.00311 0.00754 0.01065 1.40183 D4 -1.91420 0.00009 0.00364 0.01156 0.01520 -1.89900 D5 -2.82184 0.00003 0.00315 0.00840 0.01155 -2.81028 D6 0.15597 0.00009 0.00368 0.01242 0.01610 0.17207 D7 2.16990 0.00005 -0.00223 -0.00688 -0.00911 2.16079 D8 -1.02313 -0.00005 -0.00187 -0.00829 -0.01016 -1.03329 D9 -0.10014 0.00001 -0.00213 -0.00557 -0.00769 -0.10783 D10 2.99002 -0.00008 -0.00177 -0.00698 -0.00875 2.98127 D11 -2.17677 0.00002 -0.00257 -0.00653 -0.00911 -2.18587 D12 0.91339 -0.00008 -0.00221 -0.00795 -0.01016 0.90323 D13 -1.52413 0.00003 0.00043 0.00518 0.00561 -1.51852 D14 0.64116 0.00004 0.00133 0.00498 0.00631 0.64747 D15 2.65597 0.00002 0.00086 0.00437 0.00523 2.66120 D16 0.69796 -0.00005 0.00105 0.00360 0.00465 0.70261 D17 2.86324 -0.00004 0.00195 0.00340 0.00536 2.86860 D18 -1.40513 -0.00006 0.00148 0.00279 0.00427 -1.40086 D19 2.73963 0.00000 0.00105 0.00447 0.00551 2.74514 D20 -1.37827 0.00002 0.00195 0.00427 0.00622 -1.37205 D21 0.63654 -0.00001 0.00148 0.00366 0.00514 0.64168 D22 3.03129 0.00003 0.00045 0.00052 0.00097 3.03227 D23 -0.11191 0.00003 -0.00214 0.00242 0.00029 -0.11162 D24 0.03950 -0.00001 0.00002 -0.00311 -0.00309 0.03641 D25 -3.10371 -0.00002 -0.00257 -0.00121 -0.00377 -3.10748 D26 -3.03855 -0.00004 -0.00002 -0.00197 -0.00199 -3.04054 D27 0.10508 0.00003 -0.00072 0.00051 -0.00020 0.10488 D28 -0.03994 -0.00001 0.00047 0.00148 0.00196 -0.03798 D29 3.10370 0.00005 -0.00022 0.00397 0.00374 3.10744 D30 3.12045 0.00004 -0.00084 0.00262 0.00179 3.12224 D31 -0.02289 0.00004 -0.00055 0.00361 0.00306 -0.01983 D32 -0.01945 0.00004 0.00188 0.00061 0.00250 -0.01694 D33 3.12039 0.00004 0.00217 0.00160 0.00378 3.12417 D34 3.13808 0.00002 -0.00019 0.00234 0.00215 3.14023 D35 0.00059 0.00001 0.00024 0.00133 0.00157 0.00216 D36 -0.00156 0.00003 -0.00050 0.00124 0.00074 -0.00083 D37 -3.13905 0.00001 -0.00008 0.00023 0.00015 -3.13890 D38 -3.13810 -0.00004 0.00013 -0.00282 -0.00269 -3.14080 D39 -0.00077 -0.00005 0.00084 -0.00276 -0.00191 -0.00269 D40 0.00192 -0.00004 0.00038 -0.00193 -0.00155 0.00037 D41 3.13925 -0.00005 0.00110 -0.00187 -0.00077 3.13848 D42 0.00031 0.00000 0.00029 -0.00009 0.00019 0.00051 D43 -3.13970 0.00000 0.00031 -0.00022 0.00010 -3.13960 D44 3.13777 0.00002 -0.00014 0.00092 0.00078 3.13855 D45 -0.00224 0.00002 -0.00012 0.00080 0.00068 -0.00156 D46 0.00064 -0.00001 0.00006 -0.00042 -0.00036 0.00028 D47 -3.13951 0.00000 -0.00004 0.00007 0.00003 -3.13947 D48 3.14065 -0.00001 0.00004 -0.00030 -0.00026 3.14039 D49 0.00051 0.00000 -0.00006 0.00019 0.00013 0.00064 D50 -0.00034 0.00000 -0.00020 -0.00021 -0.00040 -0.00074 D51 -3.13886 0.00001 -0.00026 0.00065 0.00038 -3.13847 D52 3.13980 -0.00001 -0.00010 -0.00070 -0.00080 3.13901 D53 0.00128 0.00000 -0.00017 0.00016 -0.00001 0.00127 D54 -0.00091 0.00002 -0.00002 0.00136 0.00134 0.00043 D55 -3.13721 0.00004 -0.00091 0.00128 0.00037 -3.13684 D56 3.13764 0.00001 0.00005 0.00051 0.00056 3.13819 D57 0.00134 0.00002 -0.00084 0.00043 -0.00041 0.00093 D58 0.02400 0.00003 -0.00082 0.00087 0.00005 0.02406 D59 -3.11976 -0.00003 -0.00008 -0.00177 -0.00184 -3.12160 D60 -3.12234 0.00002 -0.00002 0.00094 0.00092 -3.12142 D61 0.01708 -0.00005 0.00072 -0.00170 -0.00098 0.01611 D62 -0.32202 -0.00001 0.00062 0.00296 0.00359 -0.31844 D63 3.05287 -0.00008 0.00105 0.00125 0.00231 3.05518 D64 2.87091 0.00008 0.00027 0.00437 0.00464 2.87555 D65 -0.03738 0.00002 0.00070 0.00266 0.00336 -0.03402 D66 0.08776 0.00000 0.00220 0.00208 0.00429 0.09205 D67 -3.03089 -0.00008 0.00010 0.00200 0.00209 -3.02879 D68 2.99601 0.00007 0.00176 0.00384 0.00560 3.00161 D69 -0.12264 -0.00001 -0.00034 0.00375 0.00341 -0.11923 D70 0.54382 -0.00001 -0.00329 -0.00403 -0.00732 0.53650 D71 -1.57095 -0.00006 -0.00332 -0.00502 -0.00834 -1.57929 D72 2.69549 -0.00006 -0.00311 -0.00468 -0.00779 2.68770 D73 -2.62196 0.00008 -0.00107 -0.00393 -0.00500 -2.62695 D74 1.54646 0.00002 -0.00109 -0.00492 -0.00601 1.54045 D75 -0.47029 0.00003 -0.00088 -0.00458 -0.00546 -0.47575 D76 -0.92660 0.00006 0.00167 0.00131 0.00299 -0.92361 D77 -3.07573 0.00005 0.00112 0.00176 0.00289 -3.07284 D78 1.16140 0.00009 0.00116 0.00256 0.00372 1.16512 D79 1.14856 -0.00003 0.00162 0.00132 0.00294 1.15150 D80 -1.00057 -0.00004 0.00107 0.00177 0.00284 -0.99773 D81 -3.04662 0.00000 0.00111 0.00256 0.00367 -3.04295 D82 -3.03537 0.00002 0.00159 0.00173 0.00333 -3.03204 D83 1.09869 0.00001 0.00104 0.00218 0.00322 1.10191 D84 -0.94736 0.00005 0.00108 0.00298 0.00406 -0.94331 Item Value Threshold Converged? Maximum Force 0.000522 0.000450 NO RMS Force 0.000086 0.000300 YES Maximum Displacement 0.039273 0.001800 NO RMS Displacement 0.011563 0.001200 NO Predicted change in Energy=-6.500661D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.507467 0.050991 -0.141537 2 7 0 -0.317014 -0.115282 1.296003 3 6 0 0.674415 0.509211 2.071362 4 6 0 0.367674 0.152395 3.484783 5 6 0 1.036090 0.484191 4.654050 6 6 0 0.506527 -0.000034 5.857419 7 6 0 -0.651640 -0.787902 5.873341 8 6 0 -1.318770 -1.118147 4.686324 9 6 0 -0.786745 -0.633392 3.500768 10 6 0 -1.257537 -0.801129 2.097324 11 8 0 -2.229096 -1.392611 1.675844 12 1 0 -2.218410 -1.725454 4.687079 13 1 0 -1.038496 -1.146499 6.822838 14 1 0 1.000306 0.239711 6.794723 15 1 0 1.931229 1.097699 4.630477 16 8 0 1.581235 1.191146 1.633178 17 6 0 -0.511133 1.552176 -0.491567 18 7 0 0.416305 1.964937 -1.438087 19 6 0 1.576079 1.305815 -1.872608 20 6 0 1.773463 -0.084895 -1.307627 21 6 0 0.440226 -0.784851 -1.021702 22 1 0 0.603284 -1.758865 -0.550240 23 1 0 -0.073952 -0.977169 -1.971741 24 1 0 2.355114 0.030238 -0.385655 25 1 0 2.382120 -0.646455 -2.020856 26 8 0 2.345621 1.861822 -2.629073 27 1 0 0.346377 2.941003 -1.713156 28 8 0 -1.317001 2.321707 -0.009125 29 1 0 -1.535349 -0.287676 -0.307251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.459602 0.000000 3 C 2.550242 1.405029 0.000000 4 C 3.731802 2.308941 1.489686 0.000000 5 C 5.056470 3.669706 2.608009 1.387103 0.000000 6 C 6.084263 4.636596 3.823838 2.381578 1.401073 7 C 6.074807 4.638579 4.230362 2.761950 2.439943 8 C 5.033223 3.674715 3.668665 2.429418 2.848490 9 C 3.716552 2.313023 2.341737 1.396567 2.429358 10 C 2.510221 1.413182 2.334545 2.339991 3.667372 11 O 2.889787 2.330645 3.493385 3.521721 4.801410 12 H 5.422049 4.208011 4.494901 3.414625 3.933878 13 H 7.086501 5.668321 5.315258 3.847994 3.415655 14 H 7.100753 5.665446 4.742254 3.370987 2.154886 15 H 5.460307 4.200552 2.911180 2.156599 1.085459 16 O 2.968541 2.328903 1.216290 2.445439 3.150022 17 C 1.541457 2.452244 3.010300 4.306164 5.478309 18 N 2.489495 3.512878 3.808148 5.246172 6.300069 19 C 2.985356 3.955175 4.123406 5.611796 6.600297 20 C 2.565321 3.339147 3.602560 4.999974 6.034001 21 C 1.539950 2.528536 3.361026 4.603489 5.846340 22 H 2.162495 2.637599 3.467280 4.471000 5.683596 23 H 2.143524 3.388226 4.372192 5.589687 6.875236 24 H 2.873046 3.160604 3.015145 4.352600 5.229199 25 H 3.516814 4.309179 4.582365 5.916774 6.902502 26 O 4.196076 5.138558 5.168808 6.649334 7.527059 27 H 3.398707 4.340047 4.510410 5.898759 6.859515 28 O 2.414338 2.939770 3.402838 4.444259 5.537031 29 H 1.094851 2.021009 3.343035 4.265522 5.641151 6 7 8 9 10 6 C 0.000000 7 C 1.400835 0.000000 8 C 2.439949 1.401119 0.000000 9 C 2.761793 2.381434 1.386932 0.000000 10 C 4.229892 3.824341 2.609055 1.489777 0.000000 11 O 5.187338 4.524712 3.157057 2.446863 1.213023 12 H 3.431043 2.177382 1.085438 2.156292 2.912814 13 H 2.152560 1.086184 2.155006 3.370877 4.743179 14 H 1.086202 2.152640 3.415734 3.847857 5.314768 15 H 2.177195 3.430949 3.933902 3.414718 4.493399 16 O 4.518641 5.184721 4.802557 3.524792 3.499030 17 C 6.614726 6.782901 5.881620 4.559760 3.577362 18 N 7.556034 7.885150 7.072785 5.708846 4.790824 19 C 7.912174 8.327430 7.568046 6.181960 5.313092 20 C 7.276689 7.611940 6.823266 5.475050 4.614503 21 C 6.924063 6.980960 5.982200 4.688404 3.551196 22 H 6.645370 6.616645 5.614839 4.428266 3.374835 23 H 7.911225 7.868599 6.774900 5.529431 4.241362 24 H 6.511080 6.991777 6.367195 5.041425 4.461793 25 H 8.124218 8.458253 7.674981 6.366334 5.498221 26 O 8.880840 9.396576 8.707640 7.322073 6.512517 27 H 8.123359 8.512092 7.759044 6.422248 5.576365 28 O 6.567501 6.686986 5.820639 4.618780 3.767329 29 H 6.500396 6.263455 5.066791 3.896271 2.474428 11 12 13 14 15 11 O 0.000000 12 H 3.029593 0.000000 13 H 5.288634 2.507759 0.000000 14 H 6.268687 4.320205 2.465580 0.000000 15 H 5.678011 5.019253 4.319970 2.507334 0.000000 16 O 4.603937 5.680683 6.265792 5.280555 3.019111 17 C 4.039906 6.362077 7.814185 7.556258 5.692716 18 N 5.288463 7.620916 8.946528 8.431881 6.314631 19 C 5.861090 8.161876 9.405351 8.751613 6.516100 20 C 5.160591 7.386676 8.668252 8.145626 6.056773 21 C 3.843359 6.367359 7.990884 7.903159 6.141190 22 H 3.621046 5.949167 7.578438 7.622363 6.063269 23 H 4.257008 7.035518 8.848935 8.915476 7.205214 24 H 5.223912 7.052106 8.053799 7.310076 5.145943 25 H 5.956984 8.205212 9.495346 8.967114 6.890980 26 O 7.074721 9.339432 10.480500 9.656555 7.311407 27 H 6.074422 8.325681 9.564976 8.950342 6.793468 28 O 4.179377 6.264693 7.666925 7.483112 5.794403 29 H 2.373780 5.241860 7.198792 7.559478 6.190120 16 17 18 19 20 16 O 0.000000 17 C 3.003812 0.000000 18 N 3.374682 1.387953 0.000000 19 C 3.507664 2.514840 1.402970 0.000000 20 C 3.211474 2.926659 2.461850 1.514014 0.000000 21 C 3.500693 2.578338 2.781238 2.526873 1.532714 22 H 3.798192 3.494047 3.832745 3.476672 2.178332 23 H 4.520693 2.963044 3.030037 2.818589 2.156418 24 H 2.454034 3.246981 2.934221 2.108323 1.096178 25 H 4.167752 3.942539 3.320153 2.117319 1.092936 26 O 4.381880 3.581320 2.269656 1.213910 2.421423 27 H 3.973012 2.038736 1.016493 2.052176 3.370027 28 O 3.517826 1.214229 2.274548 3.588107 4.126597 29 H 3.957937 2.113776 3.187791 3.830214 3.462673 21 22 23 24 25 21 C 0.000000 22 H 1.094334 0.000000 23 H 1.097241 1.757942 0.000000 24 H 2.176171 2.509359 3.070977 0.000000 25 H 2.188244 2.562113 2.478724 1.769894 0.000000 26 O 3.635801 4.524008 3.787649 2.896155 2.581223 27 H 3.790634 4.848416 3.949128 3.777544 4.136276 28 O 3.709969 4.542177 4.034801 4.344771 5.151752 29 H 2.158824 2.607143 2.319830 3.904218 4.290889 26 27 28 29 26 O 0.000000 27 H 2.449594 0.000000 28 O 4.526634 2.460504 0.000000 29 H 5.007307 3.992723 2.635420 0.000000 Stoichiometry C13H10N2O4 Framework group C1[X(C13H10N2O4)] Deg. of freedom 81 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 -1.237408 1.107037 0.097543 2 7 0 0.121369 0.578096 0.163762 3 6 0 0.485831 -0.771369 0.021568 4 6 0 1.975362 -0.789484 0.010004 5 6 0 2.854008 -1.858528 -0.085813 6 6 0 4.224575 -1.568059 -0.072323 7 6 0 4.683791 -0.248949 0.034487 8 6 0 3.787721 0.823776 0.131713 9 6 0 2.433318 0.525528 0.116860 10 6 0 1.250306 1.427517 0.196439 11 8 0 1.207469 2.637045 0.277882 12 1 0 4.132285 1.849935 0.212016 13 1 0 5.752728 -0.056236 0.040160 14 1 0 4.944439 -2.378010 -0.147228 15 1 0 2.487294 -2.876610 -0.170967 16 8 0 -0.292075 -1.702115 -0.067519 17 6 0 -1.944830 0.557253 -1.156803 18 7 0 -3.139385 -0.116422 -0.943233 19 6 0 -3.630153 -0.671867 0.247964 20 6 0 -2.788699 -0.400160 1.476936 21 6 0 -2.059472 0.945133 1.389613 22 1 0 -1.403871 1.091224 2.253564 23 1 0 -2.798960 1.755347 1.415096 24 1 0 -2.070623 -1.224749 1.554568 25 1 0 -3.450140 -0.447840 2.345689 26 8 0 -4.647757 -1.333647 0.237663 27 1 0 -3.629839 -0.402308 -1.786431 28 8 0 -1.511751 0.750742 -2.274549 29 1 0 -1.090385 2.174364 -0.097122 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8862827 0.2402653 0.2190466 Standard basis: 6-31G(d) (6D, 7F) There are 305 symmetry adapted cartesian basis functions of A symmetry. There are 305 symmetry adapted basis functions of A symmetry. 305 basis functions, 572 primitive gaussians, 305 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1404.6321192642 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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. NBasis= 305 RedAO= T EigKep= 3.76D-04 NBF= 305 NBsUse= 305 1.00D-06 EigRej= -1.00D+00 NBFU= 305 Initial guess from the checkpoint file: "/scratch/webmo-13362/379056/Gau-5613.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.004387 -0.000357 -0.000095 Ang= 0.50 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) = -911.870679342 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0092 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 0.000039378 -0.000004849 -0.000050351 2 7 -0.000091915 0.000261342 0.000309028 3 6 -0.000374234 -0.000129910 -0.000423892 4 6 0.000022897 -0.000148303 0.000306345 5 6 -0.000001571 0.000056145 -0.000011626 6 6 0.000041080 0.000012914 0.000029815 7 6 -0.000035207 -0.000018794 0.000024263 8 6 -0.000071987 0.000053865 0.000024122 9 6 0.000169128 -0.000011036 0.000022218 10 6 0.000048748 -0.000156383 -0.000116978 11 8 -0.000003672 0.000072191 -0.000024615 12 1 -0.000017971 -0.000037309 0.000015918 13 1 0.000008922 -0.000022356 0.000013148 14 1 -0.000011946 0.000006424 0.000010838 15 1 0.000024995 0.000004763 -0.000010443 16 8 0.000256353 0.000099179 -0.000092811 17 6 0.000267735 -0.000030457 0.000009224 18 7 -0.000092025 0.000030719 0.000165324 19 6 -0.000015873 0.000058008 0.000092609 20 6 -0.000090628 0.000032344 0.000091072 21 6 -0.000188310 -0.000175768 -0.000138664 22 1 0.000041743 0.000048471 -0.000035571 23 1 0.000012856 -0.000031445 0.000021146 24 1 0.000074894 0.000026642 0.000041100 25 1 0.000025189 -0.000044547 0.000017199 26 8 0.000009150 0.000008214 -0.000107828 27 1 0.000005302 0.000025709 -0.000041940 28 8 -0.000109974 0.000066580 -0.000036601 29 1 0.000056942 -0.000052352 -0.000102050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000423892 RMS 0.000112488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000280212 RMS 0.000060806 Search for a local minimum. Step number 13 out of a maximum of 174 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 DE= -6.40D-06 DEPred=-6.50D-06 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 5.03D-02 DXNew= 2.3815D+00 1.5101D-01 Trust test= 9.84D-01 RLast= 5.03D-02 DXMaxT set to 1.42D+00 ITU= 1 1 1 0 1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00145 0.00473 0.00695 0.00967 0.01504 Eigenvalues --- 0.01974 0.02118 0.02334 0.02432 0.02614 Eigenvalues --- 0.02685 0.02709 0.02710 0.02729 0.02786 Eigenvalues --- 0.02813 0.02833 0.02857 0.03043 0.03366 Eigenvalues --- 0.03747 0.04409 0.04794 0.04946 0.05585 Eigenvalues --- 0.05884 0.07356 0.08551 0.08861 0.09317 Eigenvalues --- 0.11968 0.15640 0.15968 0.15990 0.16001 Eigenvalues --- 0.16004 0.18303 0.20532 0.21811 0.21996 Eigenvalues --- 0.22478 0.23156 0.23356 0.24371 0.24576 Eigenvalues --- 0.24927 0.25062 0.25449 0.25874 0.26980 Eigenvalues --- 0.27176 0.28301 0.29137 0.30962 0.31273 Eigenvalues --- 0.31670 0.31850 0.32098 0.32364 0.32775 Eigenvalues --- 0.32806 0.33270 0.34346 0.39183 0.43674 Eigenvalues --- 0.44378 0.45249 0.45948 0.46725 0.49002 Eigenvalues --- 0.49514 0.50071 0.50615 0.54384 0.54860 Eigenvalues --- 0.56685 0.57673 0.99302 0.99986 1.00838 Eigenvalues --- 1.04284 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.17275397D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.05851 0.02531 -0.12945 0.03377 0.01187 Iteration 1 RMS(Cart)= 0.00251601 RMS(Int)= 0.00000305 Iteration 2 RMS(Cart)= 0.00000522 RMS(Int)= 0.00000152 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75825 0.00006 0.00007 0.00034 0.00042 2.75866 R2 2.91293 0.00004 -0.00010 0.00017 0.00007 2.91300 R3 2.91008 -0.00002 -0.00009 -0.00019 -0.00027 2.90981 R4 2.06897 -0.00002 0.00002 -0.00016 -0.00014 2.06882 R5 2.65512 -0.00024 -0.00012 -0.00053 -0.00065 2.65447 R6 2.67053 -0.00004 0.00000 -0.00009 -0.00008 2.67044 R7 2.81510 0.00027 0.00012 0.00056 0.00068 2.81578 R8 2.29846 0.00028 -0.00004 0.00019 0.00014 2.29860 R9 2.62124 0.00002 -0.00001 0.00003 0.00002 2.62126 R10 2.63913 -0.00002 -0.00007 -0.00011 -0.00018 2.63895 R11 2.64765 0.00005 -0.00002 0.00006 0.00005 2.64769 R12 2.05122 0.00002 -0.00002 0.00002 0.00000 2.05122 R13 2.64720 0.00007 -0.00002 0.00009 0.00007 2.64726 R14 2.05262 0.00001 0.00000 0.00000 -0.00001 2.05262 R15 2.64773 0.00004 -0.00002 0.00006 0.00004 2.64777 R16 2.05259 0.00002 -0.00001 0.00001 0.00000 2.05259 R17 2.62092 0.00008 -0.00002 0.00010 0.00008 2.62100 R18 2.05118 0.00004 -0.00003 0.00004 0.00001 2.05119 R19 2.81527 0.00017 0.00011 0.00040 0.00051 2.81578 R20 2.29228 -0.00002 -0.00002 -0.00005 -0.00007 2.29222 R21 2.62285 -0.00014 -0.00007 -0.00029 -0.00036 2.62249 R22 2.29456 0.00010 0.00003 0.00012 0.00015 2.29471 R23 2.65123 0.00000 -0.00006 -0.00012 -0.00018 2.65105 R24 1.92089 0.00003 -0.00001 0.00005 0.00004 1.92093 R25 2.86107 0.00008 -0.00006 0.00013 0.00007 2.86114 R26 2.29396 0.00008 0.00001 0.00009 0.00009 2.29405 R27 2.89641 0.00005 -0.00004 0.00017 0.00013 2.89654 R28 2.07148 0.00008 -0.00001 0.00007 0.00006 2.07154 R29 2.06535 0.00003 -0.00003 0.00005 0.00002 2.06537 R30 2.06799 -0.00005 -0.00002 -0.00008 -0.00010 2.06789 R31 2.07348 -0.00002 0.00003 -0.00007 -0.00003 2.07345 A1 1.91229 -0.00009 0.00001 -0.00016 -0.00015 1.91214 A2 2.00511 -0.00003 -0.00011 -0.00007 -0.00018 2.00493 A3 1.80939 0.00011 0.00009 0.00032 0.00041 1.80980 A4 1.98261 0.00008 0.00001 0.00005 0.00006 1.98267 A5 1.83863 0.00002 -0.00020 0.00033 0.00013 1.83876 A6 1.90007 -0.00008 0.00020 -0.00042 -0.00022 1.89986 A7 2.19561 -0.00026 0.00021 -0.00009 0.00011 2.19571 A8 2.12575 0.00019 -0.00015 0.00038 0.00022 2.12597 A9 1.95241 0.00007 0.00012 0.00028 0.00039 1.95280 A10 1.84610 0.00003 -0.00006 -0.00001 -0.00007 1.84603 A11 2.18521 0.00000 0.00008 0.00029 0.00037 2.18558 A12 2.25187 -0.00003 -0.00003 -0.00028 -0.00031 2.25157 A13 2.26957 0.00004 -0.00009 -0.00007 -0.00016 2.26941 A14 1.89214 -0.00008 0.00006 -0.00010 -0.00005 1.89209 A15 2.12148 0.00005 0.00004 0.00017 0.00021 2.12168 A16 2.04789 -0.00002 -0.00002 -0.00008 -0.00009 2.04780 A17 2.11096 0.00000 0.00001 -0.00001 -0.00001 2.11096 A18 2.12432 0.00002 0.00001 0.00009 0.00010 2.12442 A19 2.11371 -0.00001 -0.00002 -0.00003 -0.00005 2.11366 A20 2.08639 0.00001 0.00002 0.00008 0.00011 2.08649 A21 2.08308 -0.00001 -0.00001 -0.00005 -0.00006 2.08303 A22 2.11366 0.00000 0.00001 0.00003 0.00005 2.11371 A23 2.08298 0.00000 0.00000 -0.00003 -0.00003 2.08295 A24 2.08654 0.00000 -0.00001 -0.00001 -0.00002 2.08652 A25 2.04784 -0.00001 0.00000 -0.00001 -0.00001 2.04783 A26 2.12460 -0.00001 -0.00001 -0.00010 -0.00011 2.12449 A27 2.11074 0.00002 0.00001 0.00011 0.00012 2.11086 A28 2.12178 -0.00001 -0.00002 -0.00008 -0.00010 2.12168 A29 1.88998 -0.00001 -0.00003 -0.00001 -0.00004 1.88994 A30 2.27142 0.00002 0.00005 0.00009 0.00014 2.27156 A31 1.84337 -0.00002 -0.00004 -0.00010 -0.00014 1.84323 A32 2.18057 -0.00004 0.00004 -0.00006 -0.00002 2.18055 A33 2.25924 0.00005 -0.00001 0.00017 0.00017 2.25941 A34 2.02961 0.00003 0.00004 0.00023 0.00027 2.02988 A35 2.12770 0.00001 -0.00001 -0.00006 -0.00007 2.12763 A36 2.12464 -0.00004 0.00001 -0.00020 -0.00019 2.12445 A37 2.24449 -0.00005 0.00015 0.00012 0.00027 2.24476 A38 2.00880 0.00005 0.00004 0.00039 0.00042 2.00922 A39 2.00885 0.00000 0.00003 0.00007 0.00009 2.00894 A40 2.00837 0.00001 0.00006 0.00004 0.00011 2.00847 A41 2.09655 0.00000 0.00001 0.00000 0.00001 2.09657 A42 2.17806 0.00000 -0.00007 -0.00004 -0.00010 2.17796 A43 1.95594 0.00004 0.00017 0.00021 0.00039 1.95633 A44 1.86143 -0.00005 -0.00004 -0.00012 -0.00016 1.86127 A45 1.87658 0.00003 -0.00002 0.00003 0.00001 1.87660 A46 1.93117 0.00006 -0.00006 0.00038 0.00032 1.93149 A47 1.95144 -0.00007 -0.00009 -0.00025 -0.00034 1.95110 A48 1.88319 -0.00001 0.00004 -0.00028 -0.00024 1.88295 A49 1.97584 -0.00015 0.00003 -0.00039 -0.00035 1.97549 A50 1.90557 0.00008 -0.00003 0.00015 0.00012 1.90569 A51 1.87719 0.00005 0.00011 0.00016 0.00027 1.87746 A52 1.93609 -0.00001 0.00001 -0.00015 -0.00015 1.93594 A53 1.90302 0.00006 -0.00001 0.00033 0.00032 1.90334 A54 1.86173 -0.00003 -0.00011 -0.00007 -0.00018 1.86155 D1 -0.85456 -0.00004 -0.00126 -0.00102 -0.00228 -0.85684 D2 2.12780 0.00002 0.00011 0.00374 0.00385 2.13164 D3 1.40183 -0.00003 -0.00134 -0.00114 -0.00248 1.39935 D4 -1.89900 0.00003 0.00003 0.00362 0.00365 -1.89535 D5 -2.81028 -0.00008 -0.00109 -0.00148 -0.00257 -2.81285 D6 0.17207 -0.00001 0.00028 0.00328 0.00356 0.17563 D7 2.16079 -0.00006 -0.00141 -0.00256 -0.00397 2.15682 D8 -1.03329 -0.00009 -0.00072 -0.00315 -0.00387 -1.03716 D9 -0.10783 -0.00001 -0.00128 -0.00237 -0.00365 -0.11148 D10 2.98127 -0.00005 -0.00059 -0.00296 -0.00355 2.97773 D11 -2.18587 0.00003 -0.00140 -0.00210 -0.00350 -2.18937 D12 0.90323 0.00000 -0.00070 -0.00270 -0.00340 0.89983 D13 -1.51852 0.00008 0.00051 0.00123 0.00175 -1.51678 D14 0.64747 0.00002 0.00052 0.00087 0.00139 0.64886 D15 2.66120 0.00005 0.00043 0.00095 0.00138 2.66258 D16 0.70261 0.00000 0.00043 0.00099 0.00143 0.70403 D17 2.86860 -0.00006 0.00044 0.00063 0.00107 2.86967 D18 -1.40086 -0.00002 0.00036 0.00071 0.00107 -1.39979 D19 2.74514 0.00002 0.00032 0.00116 0.00148 2.74663 D20 -1.37205 -0.00004 0.00033 0.00079 0.00113 -1.37092 D21 0.64168 -0.00001 0.00024 0.00088 0.00112 0.64280 D22 3.03227 0.00006 0.00011 0.00335 0.00347 3.03573 D23 -0.11162 0.00002 0.00067 0.00136 0.00203 -0.10959 D24 0.03641 -0.00002 -0.00112 -0.00102 -0.00213 0.03427 D25 -3.10748 -0.00005 -0.00056 -0.00301 -0.00357 -3.11105 D26 -3.04054 -0.00001 -0.00032 -0.00277 -0.00310 -3.04364 D27 0.10488 -0.00005 0.00007 -0.00404 -0.00397 0.10091 D28 -0.03798 0.00002 0.00089 0.00135 0.00223 -0.03574 D29 3.10744 -0.00002 0.00127 0.00008 0.00136 3.10880 D30 3.12224 0.00002 0.00061 0.00062 0.00124 3.12347 D31 -0.01983 0.00001 0.00091 0.00024 0.00115 -0.01868 D32 -0.01694 0.00006 0.00003 0.00272 0.00275 -0.01420 D33 3.12417 0.00004 0.00032 0.00234 0.00266 3.12683 D34 3.14023 -0.00002 0.00050 -0.00056 -0.00006 3.14017 D35 0.00216 -0.00002 0.00032 -0.00038 -0.00006 0.00210 D36 -0.00083 0.00000 0.00017 -0.00014 0.00003 -0.00080 D37 -3.13890 0.00000 -0.00001 0.00004 0.00004 -3.13887 D38 -3.14080 0.00002 -0.00059 0.00063 0.00004 -3.14076 D39 -0.00269 0.00001 -0.00039 0.00056 0.00018 -0.00251 D40 0.00037 0.00001 -0.00033 0.00029 -0.00003 0.00033 D41 3.13848 -0.00001 -0.00012 0.00023 0.00010 3.13858 D42 0.00051 0.00000 0.00001 0.00006 0.00007 0.00058 D43 -3.13960 0.00000 -0.00005 0.00026 0.00021 -3.13939 D44 3.13855 0.00000 0.00019 -0.00012 0.00006 3.13862 D45 -0.00156 0.00000 0.00013 0.00007 0.00020 -0.00135 D46 0.00028 0.00000 -0.00004 -0.00013 -0.00017 0.00011 D47 -3.13947 -0.00001 0.00003 -0.00027 -0.00024 -3.13971 D48 3.14039 -0.00001 0.00002 -0.00032 -0.00030 3.14009 D49 0.00064 -0.00001 0.00009 -0.00046 -0.00038 0.00027 D50 -0.00074 0.00001 -0.00011 0.00026 0.00016 -0.00058 D51 -3.13847 0.00000 0.00008 -0.00022 -0.00014 -3.13861 D52 3.13901 0.00001 -0.00018 0.00040 0.00023 3.13923 D53 0.00127 0.00000 0.00001 -0.00008 -0.00007 0.00120 D54 0.00043 -0.00001 0.00028 -0.00034 -0.00006 0.00037 D55 -3.13684 0.00001 0.00003 -0.00026 -0.00023 -3.13706 D56 3.13819 0.00000 0.00010 0.00014 0.00024 3.13843 D57 0.00093 0.00002 -0.00016 0.00022 0.00007 0.00100 D58 0.02406 -0.00002 -0.00028 -0.00116 -0.00144 0.02262 D59 -3.12160 0.00003 -0.00069 0.00018 -0.00051 -3.12211 D60 -3.12142 -0.00004 -0.00005 -0.00123 -0.00128 -3.12271 D61 0.01611 0.00001 -0.00046 0.00011 -0.00035 0.01575 D62 -0.31844 -0.00002 0.00135 0.00291 0.00425 -0.31418 D63 3.05518 -0.00003 0.00019 -0.00025 -0.00007 3.05511 D64 2.87555 0.00002 0.00066 0.00349 0.00415 2.87969 D65 -0.03402 0.00000 -0.00050 0.00033 -0.00017 -0.03420 D66 0.09205 0.00000 -0.00036 -0.00179 -0.00214 0.08990 D67 -3.02879 -0.00002 -0.00104 -0.00218 -0.00322 -3.03201 D68 3.00161 0.00002 0.00080 0.00141 0.00221 3.00382 D69 -0.11923 0.00000 0.00012 0.00102 0.00114 -0.11809 D70 0.53650 0.00006 -0.00056 0.00031 -0.00025 0.53625 D71 -1.57929 -0.00001 -0.00055 -0.00021 -0.00076 -1.58005 D72 2.68770 0.00002 -0.00057 0.00016 -0.00041 2.68728 D73 -2.62695 0.00008 0.00016 0.00072 0.00088 -2.62607 D74 1.54045 0.00001 0.00016 0.00020 0.00037 1.54081 D75 -0.47575 0.00004 0.00015 0.00057 0.00072 -0.47504 D76 -0.92361 0.00000 0.00049 0.00003 0.00052 -0.92309 D77 -3.07284 0.00001 0.00050 0.00024 0.00074 -3.07211 D78 1.16512 0.00001 0.00064 0.00022 0.00085 1.16598 D79 1.15150 0.00000 0.00050 0.00028 0.00078 1.15228 D80 -0.99773 0.00002 0.00051 0.00049 0.00100 -0.99674 D81 -3.04295 0.00002 0.00065 0.00046 0.00112 -3.04184 D82 -3.03204 -0.00002 0.00045 0.00002 0.00047 -3.03157 D83 1.10191 -0.00001 0.00046 0.00023 0.00068 1.10260 D84 -0.94331 -0.00001 0.00060 0.00020 0.00080 -0.94251 Item Value Threshold Converged? Maximum Force 0.000280 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.013373 0.001800 NO RMS Displacement 0.002517 0.001200 NO Predicted change in Energy=-1.862942D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.509464 0.052145 -0.142401 2 7 0 -0.319797 -0.112180 1.295689 3 6 0 0.672524 0.511125 2.070237 4 6 0 0.367122 0.153099 3.484019 5 6 0 1.036370 0.484801 4.652847 6 6 0 0.508164 -0.000493 5.856410 7 6 0 -0.649399 -0.789303 5.872785 8 6 0 -1.317355 -1.119286 4.686134 9 6 0 -0.786657 -0.633452 3.500377 10 6 0 -1.258333 -0.800782 2.096898 11 8 0 -2.229419 -1.393039 1.675514 12 1 0 -2.216442 -1.727424 4.687404 13 1 0 -1.035090 -1.148910 6.822377 14 1 0 1.002361 0.239192 6.793503 15 1 0 1.931027 1.098991 4.628757 16 8 0 1.580130 1.192024 1.631860 17 6 0 -0.512853 1.552937 -0.494283 18 7 0 0.418171 1.965633 -1.437026 19 6 0 1.578075 1.305487 -1.869326 20 6 0 1.773101 -0.085566 -1.304271 21 6 0 0.438908 -0.784756 -1.020577 22 1 0 0.600728 -1.758571 -0.548403 23 1 0 -0.073750 -0.977486 -1.971331 24 1 0 2.353758 0.028930 -0.381553 25 1 0 2.382287 -0.647663 -2.016641 26 8 0 2.349148 1.860460 -2.625070 27 1 0 0.348720 2.941291 -1.713736 28 8 0 -1.321530 2.322369 -0.016202 29 1 0 -1.537049 -0.286888 -0.308700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.459822 0.000000 3 C 2.550201 1.404683 0.000000 4 C 3.732226 2.308900 1.490044 0.000000 5 C 5.056796 3.669616 2.608246 1.387111 0.000000 6 C 6.084740 4.636611 3.824117 2.381537 1.401098 7 C 6.075367 4.638636 4.230599 2.761819 2.439961 8 C 5.033854 3.674846 3.668893 2.429302 2.848547 9 C 3.717084 2.313078 2.341915 1.396473 2.429424 10 C 2.510528 1.413137 2.334528 2.340107 3.667596 11 O 2.889917 2.330563 3.493268 3.521826 4.801684 12 H 5.422882 4.208325 4.495196 3.414572 3.933944 13 H 7.087097 5.668397 5.315495 3.847864 3.415672 14 H 7.101223 5.665467 4.742571 3.370998 2.154969 15 H 5.460387 4.200296 2.911260 2.156603 1.085459 16 O 2.968792 2.328880 1.216366 2.445658 3.149952 17 C 1.541495 2.452323 3.011188 4.308223 5.480324 18 N 2.489578 3.511359 3.805415 5.244480 6.297745 19 C 2.985122 3.953356 4.119611 5.608271 6.595886 20 C 2.564958 3.337773 3.599252 4.996144 6.029539 21 C 1.539807 2.528454 3.359615 4.601750 5.844353 22 H 2.162419 2.637925 3.466115 4.468723 5.681153 23 H 2.143589 3.388616 4.371174 5.588688 6.873891 24 H 2.873286 3.159265 3.011700 4.347964 5.223841 25 H 3.516351 4.308077 4.579154 5.912644 6.897538 26 O 4.195868 5.136821 5.165044 6.645636 7.522227 27 H 3.398932 4.339037 4.508770 5.898390 6.858614 28 O 2.414393 2.941353 3.407357 4.450710 5.544039 29 H 1.094775 2.021458 3.343409 4.266635 5.642246 6 7 8 9 10 6 C 0.000000 7 C 1.400872 0.000000 8 C 2.440033 1.401141 0.000000 9 C 2.761899 2.381481 1.386973 0.000000 10 C 4.230237 3.824691 2.609420 1.490044 0.000000 11 O 5.187816 4.525268 3.157631 2.447174 1.212988 12 H 3.431085 2.177343 1.085445 2.156407 2.913307 13 H 2.152576 1.086185 2.155014 3.370919 4.743541 14 H 1.086197 2.152635 3.415779 3.847957 5.315109 15 H 2.177277 3.431015 3.933959 3.414734 4.493492 16 O 4.518631 5.184776 4.802724 3.524968 3.499201 17 C 6.617168 6.785594 5.884277 4.562080 3.579099 18 N 7.554334 7.884334 7.072614 5.708310 4.790860 19 C 7.908052 8.324066 7.565520 6.179414 5.311545 20 C 7.272046 7.607489 6.819417 5.471488 4.611841 21 C 6.921908 6.978744 5.980210 4.686569 3.549582 22 H 6.642367 6.613166 5.611426 4.425308 3.372104 23 H 7.909909 7.867461 6.774105 5.528670 4.240867 24 H 6.505326 6.986073 6.362148 5.036898 4.458514 25 H 8.118872 8.453060 7.670526 6.362381 5.495340 26 O 8.876253 9.392874 8.704932 7.319424 6.510999 27 H 8.123215 8.512866 7.760311 6.422993 5.577334 28 O 6.575031 6.694358 5.827260 4.624856 3.771373 29 H 6.501807 6.265071 5.068483 3.897726 2.475616 11 12 13 14 15 11 O 0.000000 12 H 3.030422 0.000000 13 H 5.289255 2.507665 0.000000 14 H 6.269162 4.320177 2.465535 0.000000 15 H 5.678131 5.019319 4.320055 2.507549 0.000000 16 O 4.604033 5.680975 6.265844 5.280555 3.018803 17 C 4.041459 6.364971 7.817046 7.558679 5.694221 18 N 5.289454 7.621581 8.945953 8.429917 6.311381 19 C 5.860456 8.160123 9.402042 8.747173 6.510936 20 C 5.158369 7.383246 8.663662 8.140851 6.052184 21 C 3.841730 6.365575 7.988567 7.900999 6.139209 22 H 3.617894 5.945678 7.574694 7.619446 6.061216 23 H 4.256651 7.035075 8.847760 8.914070 7.203613 24 H 5.221019 7.047399 8.047869 7.304240 5.140714 25 H 5.954446 8.201122 9.489886 8.961548 6.885909 26 O 7.074148 9.337548 10.476814 9.651521 7.305659 27 H 6.076202 8.327757 9.566080 8.949956 6.791537 28 O 4.182155 6.271012 7.674502 7.490806 5.800984 29 H 2.374880 5.243832 7.200507 7.560864 6.190856 16 17 18 19 20 16 O 0.000000 17 C 3.005216 0.000000 18 N 3.371452 1.387764 0.000000 19 C 3.503025 2.514748 1.402874 0.000000 20 C 3.207856 2.926834 2.461885 1.514051 0.000000 21 C 3.499352 2.578302 2.781816 2.527289 1.532782 22 H 3.797208 3.494149 3.833102 3.476851 2.178243 23 H 4.519412 2.962689 3.031405 2.819733 2.156699 24 H 2.450535 3.248502 2.934509 2.108257 1.096212 25 H 4.164068 3.942341 3.320094 2.117369 1.092946 26 O 4.377174 3.581323 2.269622 1.213960 2.421437 27 H 3.971061 2.038848 1.016513 2.052164 3.370220 28 O 3.523268 1.214309 2.274327 3.588290 4.127228 29 H 3.958505 2.113853 3.189021 3.830824 3.462483 21 22 23 24 25 21 C 0.000000 22 H 1.094280 0.000000 23 H 1.097223 1.757765 0.000000 24 H 2.176485 2.509206 3.071329 0.000000 25 H 2.188072 2.561990 2.478498 1.769775 0.000000 26 O 3.636012 4.524037 3.788371 2.896186 2.581079 27 H 3.791046 4.848733 3.949892 3.778457 4.136150 28 O 3.709735 4.542288 4.033426 4.347538 5.151806 29 H 2.158483 2.606415 2.320024 3.904284 4.290503 26 27 28 29 26 O 0.000000 27 H 2.449579 0.000000 28 O 4.526967 2.460573 0.000000 29 H 5.007914 3.993919 2.634431 0.000000 Stoichiometry C13H10N2O4 Framework group C1[X(C13H10N2O4)] Deg. of freedom 81 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 -1.237769 1.108205 0.097953 2 7 0 0.121213 0.578777 0.160820 3 6 0 0.484940 -0.770469 0.018083 4 6 0 1.974829 -0.789313 0.007667 5 6 0 2.852851 -1.858761 -0.089466 6 6 0 4.223593 -1.569082 -0.074429 7 6 0 4.683413 -0.250377 0.035228 8 6 0 3.787855 0.822695 0.133646 9 6 0 2.433260 0.525210 0.117236 10 6 0 1.250347 1.427688 0.197746 11 8 0 1.207750 2.637006 0.281871 12 1 0 4.133047 1.848466 0.216274 13 1 0 5.752451 -0.058268 0.042269 14 1 0 4.943141 -2.379201 -0.150475 15 1 0 2.485528 -2.876443 -0.176761 16 8 0 -0.293104 -1.701216 -0.070817 17 6 0 -1.947320 0.560791 -1.156273 18 7 0 -3.139001 -0.117329 -0.941941 19 6 0 -3.627066 -0.674857 0.249281 20 6 0 -2.784550 -0.402858 1.477505 21 6 0 -2.057416 0.943701 1.391059 22 1 0 -1.400646 1.089247 2.254146 23 1 0 -2.797771 1.753010 1.419163 24 1 0 -2.065393 -1.226687 1.553662 25 1 0 -3.444875 -0.452276 2.347022 26 8 0 -4.644073 -1.337660 0.239894 27 1 0 -3.631282 -0.401684 -1.784616 28 8 0 -1.518096 0.759667 -2.274647 29 1 0 -1.091307 2.175904 -0.094659 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8853353 0.2403775 0.2191048 Standard basis: 6-31G(d) (6D, 7F) There are 305 symmetry adapted cartesian basis functions of A symmetry. There are 305 symmetry adapted basis functions of A symmetry. 305 basis functions, 572 primitive gaussians, 305 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1404.6458971461 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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. NBasis= 305 RedAO= T EigKep= 3.76D-04 NBF= 305 NBsUse= 305 1.00D-06 EigRej= -1.00D+00 NBFU= 305 Initial guess from the checkpoint file: "/scratch/webmo-13362/379056/Gau-5613.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000814 -0.000205 -0.000037 Ang= -0.10 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) = -911.870681610 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0092 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 0.000014195 0.000010531 0.000023942 2 7 -0.000117766 0.000150185 0.000060307 3 6 -0.000164051 -0.000197992 -0.000155563 4 6 0.000085788 -0.000023361 0.000136357 5 6 -0.000034002 0.000037003 0.000002069 6 6 0.000018791 0.000005158 0.000005888 7 6 -0.000026452 -0.000004587 0.000008512 8 6 -0.000046743 0.000031569 0.000022006 9 6 0.000091651 -0.000081489 -0.000047192 10 6 -0.000001918 0.000012150 0.000035930 11 8 0.000009252 0.000014378 -0.000024112 12 1 -0.000017101 -0.000029511 0.000007634 13 1 0.000003167 -0.000015297 0.000012707 14 1 0.000001639 0.000000920 0.000008401 15 1 0.000022263 0.000005081 -0.000007229 16 8 0.000112921 0.000135161 -0.000056435 17 6 0.000119151 0.000035756 0.000066512 18 7 -0.000031142 0.000032801 0.000077592 19 6 -0.000031068 -0.000021569 -0.000057098 20 6 -0.000003010 -0.000006362 0.000064606 21 6 -0.000074995 -0.000089393 -0.000105746 22 1 0.000043341 0.000013953 -0.000010056 23 1 0.000008741 0.000006775 0.000004054 24 1 0.000023347 0.000001805 0.000023657 25 1 0.000030621 -0.000017506 -0.000000541 26 8 -0.000003782 0.000010475 -0.000018892 27 1 -0.000004050 0.000009543 -0.000006792 28 8 -0.000040862 0.000002599 -0.000028452 29 1 0.000012073 -0.000028776 -0.000042064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000197992 RMS 0.000058076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000180303 RMS 0.000030619 Search for a local minimum. Step number 14 out of a maximum of 174 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= -2.27D-06 DEPred=-1.86D-06 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.76D-02 DXNew= 2.3815D+00 5.2936D-02 Trust test= 1.22D+00 RLast= 1.76D-02 DXMaxT set to 1.42D+00 ITU= 1 1 1 1 0 1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00149 0.00478 0.00645 0.00802 0.01507 Eigenvalues --- 0.02030 0.02162 0.02338 0.02373 0.02598 Eigenvalues --- 0.02675 0.02704 0.02710 0.02722 0.02780 Eigenvalues --- 0.02810 0.02835 0.02849 0.03100 0.03496 Eigenvalues --- 0.03985 0.04421 0.04801 0.05005 0.05580 Eigenvalues --- 0.05867 0.07196 0.08500 0.08886 0.09323 Eigenvalues --- 0.12086 0.15651 0.15959 0.15985 0.16000 Eigenvalues --- 0.16005 0.18551 0.20138 0.21707 0.21999 Eigenvalues --- 0.22459 0.23219 0.23507 0.23805 0.24608 Eigenvalues --- 0.24971 0.25069 0.25130 0.25898 0.26983 Eigenvalues --- 0.27348 0.28362 0.29405 0.30976 0.31262 Eigenvalues --- 0.31723 0.31795 0.32119 0.32386 0.32777 Eigenvalues --- 0.32890 0.33273 0.34158 0.37081 0.43689 Eigenvalues --- 0.44256 0.44435 0.46053 0.46659 0.49023 Eigenvalues --- 0.49520 0.50065 0.50548 0.54385 0.54980 Eigenvalues --- 0.56676 0.57589 0.98375 1.00245 1.00858 Eigenvalues --- 1.03595 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-3.81216830D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.51778 -0.44761 -0.16051 0.07125 0.01909 Iteration 1 RMS(Cart)= 0.00219402 RMS(Int)= 0.00000185 Iteration 2 RMS(Cart)= 0.00000370 RMS(Int)= 0.00000126 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75866 -0.00001 0.00017 -0.00002 0.00015 2.75882 R2 2.91300 0.00001 0.00004 0.00005 0.00010 2.91310 R3 2.90981 0.00007 -0.00005 0.00026 0.00021 2.91003 R4 2.06882 0.00000 -0.00009 0.00006 -0.00003 2.06879 R5 2.65447 -0.00009 -0.00037 -0.00022 -0.00059 2.65388 R6 2.67044 -0.00001 -0.00007 -0.00001 -0.00008 2.67036 R7 2.81578 0.00011 0.00039 0.00017 0.00056 2.81634 R8 2.29860 0.00018 0.00014 0.00009 0.00023 2.29883 R9 2.62126 0.00000 0.00003 -0.00004 -0.00001 2.62125 R10 2.63895 0.00003 -0.00007 0.00004 -0.00003 2.63892 R11 2.64769 0.00003 0.00006 -0.00001 0.00005 2.64774 R12 2.05122 0.00002 0.00002 0.00003 0.00005 2.05127 R13 2.64726 0.00004 0.00007 0.00002 0.00009 2.64735 R14 2.05262 0.00001 0.00000 0.00002 0.00002 2.05264 R15 2.64777 0.00002 0.00006 -0.00003 0.00003 2.64780 R16 2.05259 0.00001 0.00001 0.00003 0.00004 2.05263 R17 2.62100 0.00006 0.00008 0.00003 0.00011 2.62111 R18 2.05119 0.00003 0.00004 0.00004 0.00008 2.05127 R19 2.81578 0.00004 0.00027 0.00003 0.00031 2.81608 R20 2.29222 -0.00001 -0.00002 -0.00002 -0.00004 2.29217 R21 2.62249 -0.00004 -0.00022 -0.00003 -0.00025 2.62224 R22 2.29471 0.00002 0.00009 0.00000 0.00009 2.29480 R23 2.65105 0.00003 -0.00004 0.00001 -0.00004 2.65101 R24 1.92093 0.00001 0.00004 -0.00003 0.00001 1.92094 R25 2.86114 0.00004 0.00005 0.00005 0.00010 2.86124 R26 2.29405 0.00001 0.00005 -0.00001 0.00005 2.29410 R27 2.89654 0.00002 0.00010 -0.00004 0.00006 2.89660 R28 2.07154 0.00003 0.00006 0.00001 0.00007 2.07161 R29 2.06537 0.00003 0.00004 0.00005 0.00009 2.06545 R30 2.06789 -0.00001 -0.00010 0.00010 -0.00001 2.06788 R31 2.07345 -0.00001 -0.00001 -0.00004 -0.00005 2.07340 A1 1.91214 -0.00006 -0.00035 0.00002 -0.00033 1.91181 A2 2.00493 0.00002 0.00007 -0.00019 -0.00012 2.00481 A3 1.80980 0.00004 0.00032 0.00007 0.00039 1.81019 A4 1.98267 0.00003 0.00003 0.00010 0.00013 1.98280 A5 1.83876 0.00002 0.00031 -0.00008 0.00023 1.83899 A6 1.89986 -0.00004 -0.00032 0.00008 -0.00025 1.89961 A7 2.19571 -0.00013 -0.00029 0.00003 -0.00026 2.19545 A8 2.12597 0.00012 0.00034 0.00027 0.00061 2.12659 A9 1.95280 0.00001 0.00020 0.00001 0.00020 1.95300 A10 1.84603 0.00004 -0.00001 0.00010 0.00010 1.84612 A11 2.18558 -0.00001 0.00017 0.00000 0.00016 2.18575 A12 2.25157 -0.00002 -0.00016 -0.00010 -0.00025 2.25131 A13 2.26941 0.00005 -0.00003 0.00011 0.00008 2.26949 A14 1.89209 -0.00006 -0.00009 -0.00011 -0.00020 1.89189 A15 2.12168 0.00001 0.00011 0.00001 0.00012 2.12180 A16 2.04780 -0.00001 -0.00005 -0.00004 -0.00008 2.04771 A17 2.11096 0.00000 -0.00001 -0.00001 -0.00002 2.11094 A18 2.12442 0.00001 0.00006 0.00005 0.00011 2.12453 A19 2.11366 0.00001 -0.00003 0.00004 0.00001 2.11368 A20 2.08649 0.00000 0.00006 -0.00002 0.00004 2.08654 A21 2.08303 -0.00001 -0.00003 -0.00003 -0.00006 2.08297 A22 2.11371 0.00000 0.00002 0.00001 0.00003 2.11374 A23 2.08295 0.00000 -0.00002 0.00000 -0.00002 2.08293 A24 2.08652 0.00000 0.00000 -0.00001 -0.00001 2.08651 A25 2.04783 -0.00001 0.00000 -0.00006 -0.00006 2.04778 A26 2.12449 0.00000 -0.00007 -0.00002 -0.00009 2.12440 A27 2.11086 0.00001 0.00007 0.00008 0.00015 2.11100 A28 2.12168 0.00000 -0.00006 0.00004 -0.00003 2.12165 A29 1.88994 0.00000 0.00001 0.00001 0.00001 1.88996 A30 2.27156 0.00000 0.00005 -0.00004 0.00001 2.27157 A31 1.84323 0.00001 -0.00009 0.00003 -0.00006 1.84317 A32 2.18055 -0.00004 -0.00003 -0.00009 -0.00013 2.18042 A33 2.25941 0.00003 0.00013 0.00006 0.00018 2.25959 A34 2.02988 -0.00001 0.00007 0.00002 0.00010 2.02998 A35 2.12763 0.00000 0.00000 -0.00011 -0.00011 2.12751 A36 2.12445 0.00000 -0.00011 0.00008 -0.00004 2.12442 A37 2.24476 0.00000 0.00001 0.00018 0.00020 2.24496 A38 2.00922 0.00000 0.00025 0.00002 0.00026 2.00949 A39 2.00894 0.00000 0.00000 0.00013 0.00013 2.00907 A40 2.00847 0.00001 0.00002 -0.00004 -0.00001 2.00846 A41 2.09657 -0.00002 0.00000 0.00001 0.00000 2.09657 A42 2.17796 0.00000 0.00000 0.00001 0.00001 2.17798 A43 1.95633 -0.00002 0.00009 -0.00021 -0.00013 1.95620 A44 1.86127 0.00000 -0.00018 0.00020 0.00002 1.86129 A45 1.87660 0.00001 0.00006 0.00006 0.00012 1.87672 A46 1.93149 0.00002 0.00035 -0.00019 0.00016 1.93165 A47 1.95110 -0.00001 -0.00021 0.00019 -0.00002 1.95108 A48 1.88295 -0.00001 -0.00013 -0.00003 -0.00016 1.88279 A49 1.97549 -0.00004 -0.00031 0.00006 -0.00024 1.97524 A50 1.90569 0.00004 0.00006 0.00022 0.00028 1.90597 A51 1.87746 0.00001 0.00029 -0.00009 0.00020 1.87766 A52 1.93594 -0.00003 -0.00019 -0.00016 -0.00035 1.93560 A53 1.90334 0.00002 0.00027 -0.00020 0.00007 1.90341 A54 1.86155 0.00000 -0.00009 0.00017 0.00008 1.86162 D1 -0.85684 0.00000 0.00040 -0.00097 -0.00057 -0.85741 D2 2.13164 0.00002 0.00263 0.00176 0.00439 2.13604 D3 1.39935 0.00000 0.00019 -0.00097 -0.00078 1.39858 D4 -1.89535 0.00003 0.00242 0.00176 0.00419 -1.89116 D5 -2.81285 -0.00002 0.00004 -0.00093 -0.00089 -2.81374 D6 0.17563 0.00001 0.00227 0.00180 0.00408 0.17971 D7 2.15682 0.00001 -0.00130 0.00010 -0.00120 2.15562 D8 -1.03716 -0.00002 -0.00204 -0.00011 -0.00216 -1.03932 D9 -0.11148 0.00001 -0.00111 0.00025 -0.00086 -0.11234 D10 2.97773 -0.00002 -0.00186 0.00004 -0.00182 2.97591 D11 -2.18937 0.00003 -0.00093 0.00015 -0.00079 -2.19016 D12 0.89983 0.00000 -0.00168 -0.00006 -0.00174 0.89809 D13 -1.51678 0.00004 0.00107 -0.00057 0.00050 -1.51628 D14 0.64886 0.00001 0.00065 -0.00056 0.00009 0.64895 D15 2.66258 0.00004 0.00073 -0.00030 0.00043 2.66301 D16 0.70403 0.00000 0.00066 -0.00061 0.00005 0.70408 D17 2.86967 -0.00004 0.00024 -0.00060 -0.00037 2.86930 D18 -1.39979 -0.00001 0.00032 -0.00034 -0.00003 -1.39982 D19 2.74663 0.00002 0.00085 -0.00060 0.00025 2.74688 D20 -1.37092 -0.00002 0.00043 -0.00059 -0.00016 -1.37108 D21 0.64280 0.00001 0.00050 -0.00032 0.00018 0.64298 D22 3.03573 0.00003 0.00160 0.00139 0.00298 3.03871 D23 -0.10959 0.00005 0.00107 0.00265 0.00372 -0.10587 D24 0.03427 -0.00001 -0.00047 -0.00113 -0.00160 0.03267 D25 -3.11105 0.00002 -0.00099 0.00013 -0.00086 -3.11191 D26 -3.04364 -0.00001 -0.00149 -0.00153 -0.00303 -3.04667 D27 0.10091 -0.00001 -0.00184 -0.00133 -0.00318 0.09773 D28 -0.03574 0.00000 0.00042 0.00085 0.00127 -0.03448 D29 3.10880 0.00000 0.00006 0.00105 0.00111 3.10992 D30 3.12347 0.00003 0.00062 0.00134 0.00196 3.12543 D31 -0.01868 0.00001 0.00034 0.00098 0.00132 -0.01736 D32 -0.01420 0.00000 0.00117 0.00001 0.00118 -0.01302 D33 3.12683 -0.00001 0.00089 -0.00035 0.00053 3.12737 D34 3.14017 -0.00001 -0.00018 -0.00016 -0.00035 3.13982 D35 0.00210 -0.00001 -0.00024 -0.00033 -0.00057 0.00154 D36 -0.00080 0.00001 0.00013 0.00024 0.00037 -0.00043 D37 -3.13887 0.00000 0.00008 0.00007 0.00015 -3.13872 D38 -3.14076 0.00001 0.00019 0.00016 0.00035 -3.14040 D39 -0.00251 -0.00001 -0.00009 -0.00048 -0.00057 -0.00309 D40 0.00033 0.00000 -0.00006 -0.00017 -0.00023 0.00011 D41 3.13858 -0.00003 -0.00034 -0.00081 -0.00115 3.13743 D42 0.00058 -0.00001 -0.00004 -0.00014 -0.00018 0.00039 D43 -3.13939 0.00000 0.00007 -0.00012 -0.00005 -3.13944 D44 3.13862 0.00000 0.00001 0.00002 0.00004 3.13865 D45 -0.00135 0.00000 0.00012 0.00005 0.00017 -0.00118 D46 0.00011 0.00000 -0.00012 -0.00002 -0.00015 -0.00004 D47 -3.13971 0.00000 -0.00014 -0.00003 -0.00017 -3.13988 D48 3.14009 0.00000 -0.00023 -0.00005 -0.00029 3.13980 D49 0.00027 0.00000 -0.00025 -0.00006 -0.00031 -0.00004 D50 -0.00058 0.00001 0.00019 0.00010 0.00029 -0.00029 D51 -3.13861 0.00000 -0.00001 0.00015 0.00014 -3.13847 D52 3.13923 0.00001 0.00020 0.00011 0.00031 3.13955 D53 0.00120 0.00000 0.00000 0.00016 0.00016 0.00136 D54 0.00037 -0.00001 -0.00010 -0.00001 -0.00011 0.00026 D55 -3.13706 0.00003 0.00025 0.00079 0.00104 -3.13602 D56 3.13843 0.00000 0.00010 -0.00006 0.00004 3.13847 D57 0.00100 0.00003 0.00045 0.00074 0.00119 0.00219 D58 0.02262 0.00001 -0.00019 -0.00019 -0.00038 0.02224 D59 -3.12211 0.00001 0.00018 -0.00040 -0.00022 -3.12233 D60 -3.12271 -0.00002 -0.00051 -0.00091 -0.00141 -3.12412 D61 0.01575 -0.00002 -0.00014 -0.00112 -0.00125 0.01450 D62 -0.31418 0.00000 0.00101 0.00134 0.00235 -0.31183 D63 3.05511 -0.00002 -0.00046 -0.00052 -0.00098 3.05413 D64 2.87969 0.00003 0.00176 0.00155 0.00331 2.88300 D65 -0.03420 0.00001 0.00028 -0.00030 -0.00002 -0.03422 D66 0.08990 -0.00002 -0.00042 -0.00232 -0.00274 0.08717 D67 -3.03201 0.00000 -0.00140 -0.00145 -0.00284 -3.03485 D68 3.00382 0.00000 0.00108 -0.00048 0.00061 3.00443 D69 -0.11809 0.00001 0.00011 0.00039 0.00050 -0.11759 D70 0.53625 0.00004 0.00002 0.00164 0.00166 0.53790 D71 -1.58005 0.00002 -0.00035 0.00187 0.00152 -1.57853 D72 2.68728 0.00003 -0.00015 0.00178 0.00163 2.68892 D73 -2.62607 0.00002 0.00105 0.00072 0.00177 -2.62430 D74 1.54081 0.00000 0.00068 0.00095 0.00163 1.54245 D75 -0.47504 0.00001 0.00089 0.00086 0.00175 -0.47328 D76 -0.92309 0.00000 -0.00010 -0.00027 -0.00037 -0.92346 D77 -3.07211 0.00000 0.00020 -0.00049 -0.00029 -3.07240 D78 1.16598 0.00000 0.00025 -0.00048 -0.00023 1.16574 D79 1.15228 0.00000 -0.00003 -0.00029 -0.00032 1.15196 D80 -0.99674 0.00000 0.00026 -0.00051 -0.00024 -0.99698 D81 -3.04184 0.00001 0.00032 -0.00050 -0.00018 -3.04202 D82 -3.03157 0.00000 -0.00009 -0.00033 -0.00042 -3.03200 D83 1.10260 0.00000 0.00020 -0.00055 -0.00035 1.10225 D84 -0.94251 0.00000 0.00026 -0.00054 -0.00028 -0.94279 Item Value Threshold Converged? Maximum Force 0.000180 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.007064 0.001800 NO RMS Displacement 0.002194 0.001200 NO Predicted change in Energy=-8.758933D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.510852 0.053890 -0.142769 2 7 0 -0.322222 -0.109369 1.295661 3 6 0 0.670524 0.513192 2.069698 4 6 0 0.366599 0.153712 3.483741 5 6 0 1.035762 0.486084 4.652419 6 6 0 0.508810 -0.000686 5.855963 7 6 0 -0.647546 -0.791346 5.872422 8 6 0 -1.315630 -1.121633 4.685911 9 6 0 -0.786053 -0.634462 3.500130 10 6 0 -1.258804 -0.800717 2.096713 11 8 0 -2.229251 -1.393912 1.675242 12 1 0 -2.213862 -1.731105 4.687389 13 1 0 -1.032166 -1.152181 6.822005 14 1 0 1.002920 0.239359 6.793023 15 1 0 1.929478 1.101682 4.628165 16 8 0 1.577327 1.195374 1.631320 17 6 0 -0.512516 1.554541 -0.495485 18 7 0 0.420363 1.966141 -1.436676 19 6 0 1.579288 1.304085 -1.868620 20 6 0 1.772719 -0.086663 -1.302129 21 6 0 0.437600 -0.784600 -1.019539 22 1 0 0.598451 -1.758210 -0.546621 23 1 0 -0.074147 -0.977554 -1.970706 24 1 0 2.352460 0.028205 -0.378836 25 1 0 2.382412 -0.649895 -2.013235 26 8 0 2.350795 1.857257 -2.625283 27 1 0 0.351681 2.941455 -1.714803 28 8 0 -1.322191 2.324571 -0.019940 29 1 0 -1.538492 -0.284531 -0.309871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.459903 0.000000 3 C 2.549827 1.404371 0.000000 4 C 3.732487 2.308978 1.490340 0.000000 5 C 5.056939 3.669674 2.608559 1.387104 0.000000 6 C 6.085021 4.636678 3.824399 2.381491 1.401122 7 C 6.075824 4.638714 4.230820 2.761778 2.440033 8 C 5.034448 3.674960 3.669064 2.429323 2.848670 9 C 3.717564 2.313125 2.341978 1.396457 2.429486 10 C 2.510989 1.413093 2.334393 2.340238 3.667768 11 O 2.890361 2.330427 3.493040 3.521966 4.801903 12 H 5.423733 4.208581 4.495427 3.414687 3.934108 13 H 7.087627 5.668505 5.315735 3.847844 3.415749 14 H 7.101487 5.665563 4.742918 3.370992 2.155026 15 H 5.460301 4.200283 2.911535 2.156605 1.085485 16 O 2.968311 2.328800 1.216487 2.445892 3.150146 17 C 1.541546 2.452144 3.010673 4.309223 5.480846 18 N 2.489590 3.510675 3.803722 5.243881 6.296535 19 C 2.985002 3.953007 4.118460 5.607294 6.594580 20 C 2.564872 3.337335 3.597760 4.993947 6.027253 21 C 1.539920 2.528521 3.358854 4.600544 5.843248 22 H 2.162720 2.638241 3.465485 4.466880 5.679622 23 H 2.143815 3.388870 4.370552 5.587935 6.873130 24 H 2.873142 3.158606 3.009890 4.344986 5.220812 25 H 3.516382 4.307669 4.577519 5.909826 6.894553 26 O 4.195716 5.136773 5.164559 6.645245 7.521594 27 H 3.399012 4.338729 4.507834 5.898864 6.858450 28 O 2.414404 2.941905 3.408606 4.454259 5.547153 29 H 1.094758 2.021813 3.343421 4.267660 5.643134 6 7 8 9 10 6 C 0.000000 7 C 1.400919 0.000000 8 C 2.440108 1.401155 0.000000 9 C 2.761936 2.381504 1.387034 0.000000 10 C 4.230422 3.824879 2.609628 1.490206 0.000000 11 O 5.188110 4.525615 3.158000 2.447407 1.212965 12 H 3.431160 2.177337 1.085486 2.156583 2.913651 13 H 2.152623 1.086205 2.155037 3.370972 4.743761 14 H 1.086208 2.152649 3.415830 3.848003 5.315306 15 H 2.177384 3.431149 3.934106 3.414786 4.493608 16 O 4.518838 5.184984 4.802941 3.525098 3.499230 17 C 6.618363 6.787610 5.886744 4.564154 3.581016 18 N 7.553728 7.884610 7.073477 5.708820 4.791653 19 C 7.906803 8.323061 7.564822 6.178696 5.311198 20 C 7.269329 7.604501 6.816574 5.468920 4.610003 21 C 6.920414 6.976870 5.978258 4.684792 3.548109 22 H 6.640031 6.609950 5.607880 4.422200 3.369481 23 H 7.908911 7.866265 6.772930 5.527619 4.240116 24 H 6.501739 6.982115 6.358354 5.033465 4.456084 25 H 8.115180 8.448920 7.666591 6.358979 5.492985 26 O 8.875607 9.392345 8.704597 7.319096 6.510859 27 H 8.123877 8.514590 7.762586 6.424730 5.578994 28 O 6.579181 6.699553 5.832786 4.629710 3.775138 29 H 6.503040 6.266689 5.070330 3.899324 2.477160 11 12 13 14 15 11 O 0.000000 12 H 3.031001 0.000000 13 H 5.289670 2.507617 0.000000 14 H 6.269464 4.320198 2.465522 0.000000 15 H 5.678271 5.019508 4.320204 2.507732 0.000000 16 O 4.603951 5.681281 6.266073 5.280822 3.018918 17 C 4.043836 6.368064 7.819337 7.559669 5.693874 18 N 5.290977 7.623185 8.946484 8.429062 6.309280 19 C 5.860300 8.159757 9.401058 8.745850 6.509363 20 C 5.156491 7.380471 8.660499 8.138204 6.050216 21 C 3.839948 6.363581 7.986560 7.899633 6.138430 22 H 3.614593 5.941776 7.571184 7.617365 6.060447 23 H 4.255674 7.033950 8.846472 8.913131 7.202974 24 H 5.218594 7.043658 8.043700 7.300781 5.138222 25 H 5.951963 8.197142 9.485415 8.957899 6.883413 26 O 7.073997 9.337431 10.476278 9.650847 7.304855 27 H 6.078571 8.330840 9.568175 8.950338 6.790247 28 O 4.186110 6.277144 7.680112 7.494712 5.802903 29 H 2.376668 5.246077 7.202280 7.562033 6.191333 16 17 18 19 20 16 O 0.000000 17 C 3.003289 0.000000 18 N 3.368271 1.387630 0.000000 19 C 3.501628 2.514731 1.402855 0.000000 20 C 3.207323 2.926862 2.461904 1.514103 0.000000 21 C 3.499476 2.578553 2.782243 2.527251 1.532813 22 H 3.798064 3.494450 3.833367 3.476690 2.178019 23 H 4.519246 2.963098 3.032337 2.819601 2.156756 24 H 2.450274 3.248292 2.933875 2.108345 1.096250 25 H 4.163649 3.942552 3.320498 2.117537 1.092991 26 O 4.376644 3.581372 2.269628 1.213986 2.421515 27 H 3.968318 2.038898 1.016518 2.052232 3.370333 28 O 3.522634 1.214356 2.274226 3.588535 4.127532 29 H 3.958115 2.114064 3.189408 3.830659 3.462346 21 22 23 24 25 21 C 0.000000 22 H 1.094277 0.000000 23 H 1.097194 1.757792 0.000000 24 H 2.176658 2.509179 3.071486 0.000000 25 H 2.188121 2.561609 2.478680 1.769739 0.000000 26 O 3.635676 4.523621 3.787475 2.896888 2.580972 27 H 3.791340 4.848958 3.950373 3.778221 4.136512 28 O 3.709852 4.542616 4.033253 4.348007 5.152161 29 H 2.158388 2.606589 2.320120 3.904109 4.290505 26 27 28 29 26 O 0.000000 27 H 2.449676 0.000000 28 O 4.527363 2.460682 0.000000 29 H 5.007488 3.994192 2.634058 0.000000 Stoichiometry C13H10N2O4 Framework group C1[X(C13H10N2O4)] Deg. of freedom 81 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 -1.237973 1.108695 0.095786 2 7 0 0.121292 0.579590 0.157133 3 6 0 0.484599 -0.769594 0.015813 4 6 0 1.974785 -0.789139 0.007049 5 6 0 2.852490 -1.858809 -0.090406 6 6 0 4.223325 -1.569535 -0.073882 7 6 0 4.683462 -0.251018 0.037294 8 6 0 3.788165 0.822300 0.135618 9 6 0 2.433444 0.525180 0.117912 10 6 0 1.250567 1.428115 0.196812 11 8 0 1.208011 2.637367 0.281561 12 1 0 4.133731 1.847904 0.219282 13 1 0 5.752577 -0.059273 0.045623 14 1 0 4.942749 -2.379764 -0.150076 15 1 0 2.484834 -2.876298 -0.178847 16 8 0 -0.293622 -1.700261 -0.074031 17 6 0 -1.948900 0.559606 -1.156990 18 7 0 -3.139192 -0.119978 -0.940450 19 6 0 -3.625992 -0.675437 0.252232 20 6 0 -2.781606 -0.402142 1.478948 21 6 0 -2.055645 0.944947 1.390372 22 1 0 -1.397841 1.091360 2.252520 23 1 0 -2.796517 1.753728 1.418970 24 1 0 -2.061793 -1.225507 1.554472 25 1 0 -3.440382 -0.451501 2.349699 26 8 0 -4.643510 -1.337531 0.245215 27 1 0 -3.633061 -0.404756 -1.782058 28 8 0 -1.522238 0.759359 -2.276239 29 1 0 -1.092446 2.176334 -0.097772 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8850144 0.2403807 0.2191207 Standard basis: 6-31G(d) (6D, 7F) There are 305 symmetry adapted cartesian basis functions of A symmetry. There are 305 symmetry adapted basis functions of A symmetry. 305 basis functions, 572 primitive gaussians, 305 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1404.6335450612 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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. NBasis= 305 RedAO= T EigKep= 3.76D-04 NBF= 305 NBsUse= 305 1.00D-06 EigRej= -1.00D+00 NBFU= 305 Initial guess from the checkpoint file: "/scratch/webmo-13362/379056/Gau-5613.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000207 -0.000144 -0.000010 Ang= 0.03 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) = -911.870682644 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0092 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 0.000026979 -0.000014895 0.000065700 2 7 -0.000064047 0.000022544 -0.000055388 3 6 -0.000030431 0.000013361 0.000049259 4 6 0.000083502 0.000005906 -0.000029347 5 6 -0.000019844 -0.000000843 0.000004583 6 6 -0.000002840 0.000001600 0.000002031 7 6 -0.000003319 0.000000312 0.000004597 8 6 -0.000025571 0.000020745 0.000004759 9 6 0.000005627 -0.000070901 -0.000057983 10 6 0.000016818 0.000016465 0.000069475 11 8 -0.000010060 -0.000007433 -0.000010273 12 1 0.000002337 -0.000005743 -0.000003725 13 1 0.000004184 -0.000003196 0.000001190 14 1 0.000004552 -0.000002632 -0.000000557 15 1 0.000004543 -0.000002454 0.000000477 16 8 0.000012149 0.000012686 -0.000015640 17 6 -0.000064931 0.000036840 0.000017349 18 7 0.000029568 0.000015486 0.000007654 19 6 -0.000004561 -0.000023568 -0.000072186 20 6 0.000034771 0.000006558 0.000027607 21 6 -0.000008122 -0.000026893 -0.000036612 22 1 0.000001124 0.000008840 0.000002928 23 1 -0.000006289 0.000012108 -0.000002257 24 1 -0.000008846 -0.000003989 0.000010560 25 1 0.000004069 0.000010418 0.000001897 26 8 -0.000016201 0.000004876 0.000015053 27 1 -0.000005640 0.000001043 0.000009651 28 8 0.000039026 -0.000031170 -0.000009402 29 1 0.000001452 0.000003928 -0.000001398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083502 RMS 0.000026587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051045 RMS 0.000010659 Search for a local minimum. Step number 15 out of a maximum of 174 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 15 DE= -1.03D-06 DEPred=-8.76D-07 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.37D-02 DXNew= 2.3815D+00 4.1136D-02 Trust test= 1.18D+00 RLast= 1.37D-02 DXMaxT set to 1.42D+00 ITU= 1 1 1 1 1 0 1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00151 0.00479 0.00538 0.00766 0.01503 Eigenvalues --- 0.01998 0.02101 0.02295 0.02383 0.02562 Eigenvalues --- 0.02635 0.02694 0.02712 0.02720 0.02763 Eigenvalues --- 0.02807 0.02833 0.02850 0.03135 0.03530 Eigenvalues --- 0.03989 0.04412 0.04786 0.04991 0.05602 Eigenvalues --- 0.05865 0.07201 0.08514 0.08906 0.09322 Eigenvalues --- 0.12060 0.15720 0.15975 0.15989 0.16000 Eigenvalues --- 0.16006 0.18294 0.20509 0.21978 0.22052 Eigenvalues --- 0.22447 0.23180 0.23454 0.23809 0.24596 Eigenvalues --- 0.24947 0.25061 0.25440 0.25900 0.26575 Eigenvalues --- 0.27208 0.28351 0.29293 0.31026 0.31273 Eigenvalues --- 0.31717 0.31866 0.32119 0.32339 0.32775 Eigenvalues --- 0.32823 0.33274 0.34302 0.39058 0.43637 Eigenvalues --- 0.44341 0.44733 0.46105 0.46686 0.49025 Eigenvalues --- 0.49533 0.50064 0.50515 0.54392 0.54903 Eigenvalues --- 0.56680 0.57513 0.98189 1.00446 1.00924 Eigenvalues --- 1.03618 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-4.87765873D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.26031 -0.29280 -0.00623 0.02087 0.01785 Iteration 1 RMS(Cart)= 0.00084226 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75882 -0.00004 0.00000 -0.00010 -0.00009 2.75872 R2 2.91310 0.00000 0.00007 -0.00002 0.00005 2.91315 R3 2.91003 0.00002 0.00012 -0.00001 0.00011 2.91014 R4 2.06879 0.00000 0.00000 -0.00001 -0.00001 2.06878 R5 2.65388 0.00002 -0.00009 0.00001 -0.00008 2.65379 R6 2.67036 0.00000 -0.00001 -0.00001 -0.00002 2.67034 R7 2.81634 -0.00002 0.00009 -0.00004 0.00004 2.81638 R8 2.29883 0.00002 0.00008 -0.00002 0.00006 2.29889 R9 2.62125 0.00000 0.00000 -0.00001 -0.00001 2.62124 R10 2.63892 0.00004 0.00003 0.00003 0.00006 2.63898 R11 2.64774 0.00000 0.00002 -0.00001 0.00001 2.64775 R12 2.05127 0.00000 0.00002 -0.00001 0.00001 2.05128 R13 2.64735 0.00000 0.00003 -0.00002 0.00001 2.64736 R14 2.05264 0.00000 0.00001 0.00000 0.00000 2.05264 R15 2.64780 0.00000 0.00002 -0.00001 0.00001 2.64781 R16 2.05263 0.00000 0.00001 -0.00001 0.00000 2.05263 R17 2.62111 0.00001 0.00004 -0.00002 0.00002 2.62114 R18 2.05127 0.00000 0.00003 -0.00003 0.00000 2.05128 R19 2.81608 -0.00005 0.00002 -0.00008 -0.00006 2.81602 R20 2.29217 0.00002 -0.00001 0.00002 0.00001 2.29218 R21 2.62224 0.00002 -0.00003 0.00003 0.00000 2.62224 R22 2.29480 -0.00005 0.00001 -0.00004 -0.00004 2.29476 R23 2.65101 0.00001 0.00003 -0.00002 0.00001 2.65102 R24 1.92094 0.00000 0.00001 -0.00001 0.00000 1.92094 R25 2.86124 0.00001 0.00004 -0.00004 0.00000 2.86124 R26 2.29410 -0.00002 0.00001 -0.00002 -0.00001 2.29409 R27 2.89660 0.00002 0.00002 0.00003 0.00005 2.89665 R28 2.07161 0.00000 0.00003 0.00000 0.00002 2.07163 R29 2.06545 0.00000 0.00003 -0.00004 -0.00001 2.06544 R30 2.06788 0.00000 0.00000 -0.00004 -0.00004 2.06784 R31 2.07340 0.00000 -0.00003 0.00003 0.00000 2.07340 A1 1.91181 0.00000 -0.00013 0.00007 -0.00006 1.91175 A2 2.00481 0.00001 0.00004 0.00003 0.00007 2.00488 A3 1.81019 0.00000 0.00010 -0.00001 0.00009 1.81028 A4 1.98280 0.00000 0.00006 -0.00008 -0.00002 1.98278 A5 1.83899 0.00000 0.00009 -0.00007 0.00002 1.83901 A6 1.89961 0.00000 -0.00015 0.00006 -0.00009 1.89952 A7 2.19545 -0.00002 -0.00015 0.00005 -0.00010 2.19536 A8 2.12659 0.00002 0.00022 0.00000 0.00022 2.12681 A9 1.95300 0.00000 0.00000 0.00004 0.00004 1.95304 A10 1.84612 0.00000 0.00005 -0.00003 0.00002 1.84614 A11 2.18575 -0.00001 0.00001 -0.00001 0.00000 2.18575 A12 2.25131 0.00001 -0.00006 0.00004 -0.00002 2.25129 A13 2.26949 0.00003 0.00006 0.00005 0.00011 2.26961 A14 1.89189 -0.00001 -0.00007 -0.00001 -0.00008 1.89181 A15 2.12180 -0.00001 0.00001 -0.00004 -0.00003 2.12177 A16 2.04771 0.00001 -0.00001 0.00003 0.00002 2.04773 A17 2.11094 0.00000 -0.00001 0.00000 -0.00001 2.11093 A18 2.12453 0.00000 0.00002 -0.00003 -0.00001 2.12452 A19 2.11368 0.00001 0.00001 0.00000 0.00001 2.11369 A20 2.08654 0.00000 0.00000 -0.00001 -0.00001 2.08653 A21 2.08297 0.00000 -0.00001 0.00001 0.00000 2.08296 A22 2.11374 0.00000 0.00000 -0.00001 -0.00001 2.11374 A23 2.08293 0.00000 -0.00001 -0.00001 -0.00002 2.08291 A24 2.08651 0.00000 0.00000 0.00002 0.00002 2.08653 A25 2.04778 0.00000 -0.00001 0.00000 -0.00001 2.04777 A26 2.12440 0.00000 -0.00002 0.00002 0.00001 2.12441 A27 2.11100 0.00000 0.00003 -0.00003 0.00000 2.11101 A28 2.12165 0.00000 0.00000 0.00002 0.00002 2.12167 A29 1.88996 0.00001 0.00002 0.00003 0.00005 1.89000 A30 2.27157 -0.00001 -0.00002 -0.00005 -0.00007 2.27150 A31 1.84317 0.00000 0.00000 -0.00003 -0.00003 1.84314 A32 2.18042 -0.00001 -0.00005 0.00003 -0.00002 2.18040 A33 2.25959 0.00000 0.00005 0.00000 0.00005 2.25964 A34 2.02998 -0.00001 0.00002 -0.00002 0.00000 2.02998 A35 2.12751 0.00000 -0.00003 0.00001 -0.00001 2.12750 A36 2.12442 0.00001 -0.00001 0.00002 0.00001 2.12443 A37 2.24496 0.00001 -0.00001 0.00006 0.00005 2.24501 A38 2.00949 -0.00001 0.00006 -0.00004 0.00002 2.00951 A39 2.00907 0.00000 0.00004 0.00003 0.00007 2.00914 A40 2.00846 0.00000 -0.00005 -0.00009 -0.00014 2.00832 A41 2.09657 -0.00001 0.00000 0.00002 0.00002 2.09658 A42 2.17798 0.00001 0.00005 0.00007 0.00012 2.17809 A43 1.95620 -0.00001 -0.00010 -0.00016 -0.00026 1.95595 A44 1.86129 0.00001 0.00004 0.00004 0.00008 1.86138 A45 1.87672 -0.00001 0.00005 -0.00002 0.00003 1.87675 A46 1.93165 -0.00001 0.00001 -0.00002 -0.00001 1.93164 A47 1.95108 0.00001 0.00003 0.00008 0.00010 1.95118 A48 1.88279 0.00000 -0.00003 0.00009 0.00006 1.88285 A49 1.97524 0.00000 -0.00009 -0.00011 -0.00020 1.97505 A50 1.90597 -0.00001 0.00009 -0.00008 0.00001 1.90597 A51 1.87766 0.00000 0.00004 0.00001 0.00005 1.87771 A52 1.93560 0.00000 -0.00013 0.00011 -0.00002 1.93558 A53 1.90341 0.00000 0.00003 0.00004 0.00007 1.90348 A54 1.86162 0.00001 0.00007 0.00004 0.00011 1.86174 D1 -0.85741 0.00000 -0.00035 0.00031 -0.00004 -0.85745 D2 2.13604 0.00001 0.00033 0.00113 0.00145 2.13749 D3 1.39858 0.00000 -0.00035 0.00028 -0.00007 1.39851 D4 -1.89116 0.00001 0.00033 0.00110 0.00143 -1.88973 D5 -2.81374 0.00000 -0.00044 0.00036 -0.00008 -2.81382 D6 0.17971 0.00001 0.00023 0.00119 0.00142 0.18113 D7 2.15562 0.00001 0.00046 -0.00021 0.00025 2.15587 D8 -1.03932 0.00001 0.00010 0.00008 0.00018 -1.03913 D9 -0.11234 0.00000 0.00047 -0.00024 0.00023 -0.11211 D10 2.97591 0.00000 0.00010 0.00005 0.00016 2.97606 D11 -2.19016 0.00000 0.00057 -0.00023 0.00034 -2.18982 D12 0.89809 0.00001 0.00020 0.00006 0.00027 0.89836 D13 -1.51628 0.00001 -0.00024 0.00032 0.00008 -1.51619 D14 0.64895 0.00000 -0.00040 0.00032 -0.00008 0.64887 D15 2.66301 0.00000 -0.00024 0.00033 0.00008 2.66310 D16 0.70408 0.00001 -0.00033 0.00037 0.00004 0.70412 D17 2.86930 0.00000 -0.00049 0.00037 -0.00012 2.86919 D18 -1.39982 0.00000 -0.00034 0.00038 0.00004 -1.39978 D19 2.74688 0.00000 -0.00029 0.00027 -0.00001 2.74687 D20 -1.37108 0.00000 -0.00045 0.00028 -0.00017 -1.37125 D21 0.64298 0.00000 -0.00030 0.00029 -0.00001 0.64297 D22 3.03871 0.00001 0.00058 0.00079 0.00137 3.04008 D23 -0.10587 0.00001 0.00084 0.00035 0.00119 -0.10468 D24 0.03267 0.00001 -0.00006 0.00004 -0.00002 0.03265 D25 -3.11191 0.00000 0.00021 -0.00040 -0.00019 -3.11210 D26 -3.04667 -0.00001 -0.00056 -0.00072 -0.00127 -3.04794 D27 0.09773 -0.00001 -0.00066 -0.00051 -0.00117 0.09656 D28 -0.03448 -0.00001 0.00002 0.00000 0.00002 -0.03446 D29 3.10992 0.00000 -0.00008 0.00021 0.00013 3.11005 D30 3.12543 0.00000 0.00036 0.00018 0.00054 3.12597 D31 -0.01736 -0.00001 0.00008 -0.00007 0.00001 -0.01735 D32 -0.01302 0.00001 0.00008 0.00065 0.00073 -0.01230 D33 3.12737 0.00000 -0.00020 0.00039 0.00019 3.12756 D34 3.13982 -0.00001 -0.00024 -0.00034 -0.00058 3.13924 D35 0.00154 -0.00001 -0.00027 -0.00028 -0.00055 0.00099 D36 -0.00043 0.00000 0.00007 -0.00006 0.00001 -0.00042 D37 -3.13872 0.00000 0.00004 0.00000 0.00004 -3.13867 D38 -3.14040 0.00001 0.00027 0.00035 0.00063 -3.13978 D39 -0.00309 0.00000 -0.00007 0.00007 0.00000 -0.00308 D40 0.00011 0.00001 0.00002 0.00013 0.00015 0.00026 D41 3.13743 -0.00001 -0.00032 -0.00015 -0.00047 3.13695 D42 0.00039 0.00000 -0.00007 -0.00002 -0.00009 0.00030 D43 -3.13944 0.00000 -0.00002 0.00000 -0.00002 -3.13946 D44 3.13865 0.00000 -0.00004 -0.00009 -0.00013 3.13852 D45 -0.00118 0.00000 0.00000 -0.00006 -0.00006 -0.00124 D46 -0.00004 0.00000 -0.00002 0.00005 0.00003 -0.00001 D47 -3.13988 0.00000 -0.00004 0.00006 0.00001 -3.13986 D48 3.13980 0.00000 -0.00007 0.00002 -0.00004 3.13976 D49 -0.00004 0.00000 -0.00009 0.00003 -0.00006 -0.00009 D50 -0.00029 0.00000 0.00011 0.00001 0.00012 -0.00017 D51 -3.13847 0.00000 0.00003 0.00001 0.00004 -3.13843 D52 3.13955 0.00000 0.00013 0.00000 0.00014 3.13968 D53 0.00136 0.00000 0.00005 0.00000 0.00005 0.00142 D54 0.00026 -0.00001 -0.00011 -0.00010 -0.00021 0.00005 D55 -3.13602 0.00001 0.00031 0.00025 0.00056 -3.13546 D56 3.13847 0.00000 -0.00003 -0.00010 -0.00013 3.13834 D57 0.00219 0.00001 0.00040 0.00025 0.00065 0.00283 D58 0.02224 0.00000 0.00004 -0.00005 -0.00001 0.02222 D59 -3.12233 0.00000 0.00014 -0.00027 -0.00013 -3.12246 D60 -3.12412 -0.00001 -0.00035 -0.00036 -0.00071 -3.12483 D61 0.01450 -0.00001 -0.00024 -0.00058 -0.00082 0.01367 D62 -0.31183 0.00000 0.00006 0.00037 0.00043 -0.31140 D63 3.05413 0.00000 -0.00045 0.00003 -0.00041 3.05372 D64 2.88300 0.00000 0.00043 0.00008 0.00050 2.88351 D65 -0.03422 0.00000 -0.00008 -0.00026 -0.00034 -0.03456 D66 0.08717 -0.00001 -0.00076 -0.00059 -0.00134 0.08582 D67 -3.03485 0.00000 -0.00063 -0.00038 -0.00101 -3.03586 D68 3.00443 -0.00001 -0.00024 -0.00026 -0.00050 3.00393 D69 -0.11759 0.00000 -0.00012 -0.00005 -0.00017 -0.11776 D70 0.53790 0.00001 0.00086 0.00064 0.00149 0.53940 D71 -1.57853 0.00002 0.00087 0.00073 0.00160 -1.57693 D72 2.68892 0.00001 0.00087 0.00061 0.00148 2.69040 D73 -2.62430 0.00000 0.00072 0.00041 0.00113 -2.62316 D74 1.54245 0.00000 0.00074 0.00051 0.00125 1.54369 D75 -0.47328 0.00000 0.00073 0.00039 0.00112 -0.47216 D76 -0.92346 -0.00001 -0.00032 -0.00058 -0.00091 -0.92437 D77 -3.07240 0.00000 -0.00028 -0.00048 -0.00076 -3.07316 D78 1.16574 -0.00001 -0.00031 -0.00062 -0.00092 1.16482 D79 1.15196 0.00000 -0.00033 -0.00065 -0.00098 1.15098 D80 -0.99698 0.00000 -0.00028 -0.00054 -0.00083 -0.99780 D81 -3.04202 0.00000 -0.00031 -0.00068 -0.00099 -3.04301 D82 -3.03200 0.00000 -0.00034 -0.00050 -0.00084 -3.03284 D83 1.10225 0.00000 -0.00030 -0.00039 -0.00069 1.10156 D84 -0.94279 0.00000 -0.00033 -0.00053 -0.00086 -0.94365 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.003434 0.001800 NO RMS Displacement 0.000842 0.001200 YES Predicted change in Energy=-1.484930D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.511122 0.054526 -0.142740 2 7 0 -0.322969 -0.108310 1.295750 3 6 0 0.669787 0.514207 2.069729 4 6 0 0.366586 0.153803 3.483717 5 6 0 1.035657 0.486193 4.652436 6 6 0 0.508987 -0.001075 5.855908 7 6 0 -0.647090 -0.792154 5.872290 8 6 0 -1.315155 -1.122407 4.685754 9 6 0 -0.785751 -0.634890 3.500024 10 6 0 -1.258952 -0.800539 2.096720 11 8 0 -2.229226 -1.393997 1.675206 12 1 0 -2.213194 -1.732169 4.687162 13 1 0 -1.031478 -1.153345 6.821833 14 1 0 1.003070 0.238964 6.792986 15 1 0 1.929089 1.102214 4.628276 16 8 0 1.576257 1.196898 1.631362 17 6 0 -0.512209 1.555106 -0.495868 18 7 0 0.420872 1.966099 -1.437126 19 6 0 1.579341 1.303329 -1.869220 20 6 0 1.772708 -0.086836 -1.301282 21 6 0 0.437342 -0.784513 -1.019074 22 1 0 0.597863 -1.757989 -0.545815 23 1 0 -0.074153 -0.977544 -1.970363 24 1 0 2.351692 0.028961 -0.377616 25 1 0 2.383006 -0.650627 -2.011418 26 8 0 2.350596 1.855639 -2.626762 27 1 0 0.352348 2.941261 -1.715817 28 8 0 -1.321660 2.325527 -0.020627 29 1 0 -1.538788 -0.283651 -0.310134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.459853 0.000000 3 C 2.549680 1.404327 0.000000 4 C 3.732481 2.308980 1.490364 0.000000 5 C 5.056933 3.669692 2.608644 1.387099 0.000000 6 C 6.085022 4.636668 3.824464 2.381502 1.401127 7 C 6.075849 4.638686 4.230864 2.761821 2.440052 8 C 5.034480 3.674908 3.669072 2.429374 2.848688 9 C 3.717586 2.313066 2.341956 1.396489 2.429487 10 C 2.511089 1.413081 2.334378 2.340279 3.667779 11 O 2.890507 2.330406 3.493017 3.522022 4.801924 12 H 5.423770 4.208508 4.495413 3.414738 3.934129 13 H 7.087665 5.668480 5.315780 3.847887 3.415760 14 H 7.101484 5.665560 4.742993 3.370997 2.155026 15 H 5.460299 4.200340 2.911658 2.156597 1.085488 16 O 2.968097 2.328790 1.216520 2.445929 3.150276 17 C 1.541570 2.452073 3.010461 4.309644 5.481195 18 N 2.489610 3.510710 3.803680 5.244241 6.296892 19 C 2.985009 3.953296 4.118899 5.607684 6.595097 20 C 2.564777 3.337200 3.597416 4.993125 6.026472 21 C 1.539978 2.528583 3.358780 4.600062 5.842833 22 H 2.162759 2.638321 3.465418 4.466046 5.678894 23 H 2.143902 3.388948 4.370481 5.587592 6.872821 24 H 2.872547 3.157976 3.008948 4.343515 5.219429 25 H 3.516416 4.307410 4.576869 5.908432 6.893088 26 O 4.195688 5.137232 5.165422 6.646089 7.522710 27 H 3.399028 4.338834 4.507962 5.899600 6.859221 28 O 2.414400 2.941734 3.408274 4.454996 5.547757 29 H 1.094752 2.021837 3.343371 4.267918 5.643361 6 7 8 9 10 6 C 0.000000 7 C 1.400924 0.000000 8 C 2.440111 1.401159 0.000000 9 C 2.761930 2.381513 1.387046 0.000000 10 C 4.230396 3.824837 2.609570 1.490176 0.000000 11 O 5.188093 4.525581 3.157956 2.447412 1.212970 12 H 3.431170 2.177347 1.085488 2.156597 2.913572 13 H 2.152619 1.086206 2.155056 3.370993 4.743724 14 H 1.086209 2.152652 3.415834 3.847999 5.315282 15 H 2.177387 3.431166 3.934128 3.414796 4.493646 16 O 4.518959 5.185081 4.802994 3.525113 3.499246 17 C 6.618882 6.788318 5.887529 4.564872 3.581648 18 N 7.554196 7.885180 7.074060 5.709338 4.792094 19 C 7.907258 8.323402 7.565051 6.178927 5.311389 20 C 7.268405 7.603488 6.815563 5.467963 4.609420 21 C 6.919847 6.976170 5.977498 4.684078 3.547653 22 H 6.639029 6.608693 5.606507 4.420923 3.368600 23 H 7.908480 7.865738 6.772367 5.527107 4.239840 24 H 6.500253 6.980563 6.356818 5.031932 4.455016 25 H 8.113488 8.447152 7.664926 6.357458 5.492098 26 O 8.876632 9.393126 8.705135 7.319625 6.511175 27 H 8.124832 8.515670 7.763638 6.425661 5.579677 28 O 6.580122 6.700855 5.834236 4.631010 3.776159 29 H 6.503330 6.267062 5.070741 3.899710 2.477584 11 12 13 14 15 11 O 0.000000 12 H 3.030923 0.000000 13 H 5.289639 2.507651 0.000000 14 H 6.269447 4.320209 2.465510 0.000000 15 H 5.678316 5.019532 4.320207 2.507724 0.000000 16 O 4.603950 5.681310 6.266172 5.280960 3.019097 17 C 4.044615 6.368935 7.820108 7.560138 5.694023 18 N 5.291491 7.623805 8.947103 8.429513 6.309526 19 C 5.860350 8.159885 9.401384 8.746358 6.510010 20 C 5.155931 7.379431 8.659440 8.137300 6.049624 21 C 3.839427 6.362745 7.985818 7.899102 6.138208 22 H 3.613566 5.940266 7.569847 7.616430 6.060044 23 H 4.255343 7.033320 8.845908 8.912720 7.202805 24 H 5.217634 7.042141 8.042124 7.299344 5.137063 25 H 5.951175 8.195472 9.483552 8.956178 6.882153 26 O 7.074025 9.337774 10.477039 9.652000 7.306222 27 H 6.079311 8.331932 9.569338 8.951289 6.790855 28 O 4.187408 6.278775 7.681537 7.495561 5.803116 29 H 2.377214 5.246522 7.202686 7.562306 6.191500 16 17 18 19 20 16 O 0.000000 17 C 3.002518 0.000000 18 N 3.367819 1.387632 0.000000 19 C 3.502201 2.514771 1.402861 0.000000 20 C 3.207330 2.926689 2.461799 1.514101 0.000000 21 C 3.499703 2.578606 2.782248 2.527053 1.532839 22 H 3.798514 3.494474 3.833352 3.476545 2.178013 23 H 4.519344 2.963164 3.032231 2.818981 2.156832 24 H 2.449769 3.247312 2.933110 2.108417 1.096262 25 H 4.163417 3.942642 3.320699 2.117556 1.092986 26 O 4.377803 3.581436 2.269641 1.213981 2.421582 27 H 3.967917 2.038912 1.016516 2.052282 3.370256 28 O 3.521476 1.214336 2.274220 3.588592 4.127309 29 H 3.957895 2.114093 3.189319 3.830403 3.462241 21 22 23 24 25 21 C 0.000000 22 H 1.094255 0.000000 23 H 1.097196 1.757849 0.000000 24 H 2.176682 2.509462 3.071582 0.000000 25 H 2.188214 2.561441 2.479151 1.769783 0.000000 26 O 3.635327 4.523352 3.786448 2.897483 2.580905 27 H 3.791314 4.848930 3.950155 3.777518 4.136739 28 O 3.709897 4.542631 4.033363 4.346858 5.152213 29 H 2.158367 2.606625 2.320130 3.903603 4.290631 26 27 28 29 26 O 0.000000 27 H 2.449773 0.000000 28 O 4.527494 2.460712 0.000000 29 H 5.007059 3.994045 2.634155 0.000000 Stoichiometry C13H10N2O4 Framework group C1[X(C13H10N2O4)] Deg. of freedom 81 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 -1.237952 1.108559 0.095050 2 7 0 0.121388 0.579713 0.155794 3 6 0 0.484689 -0.769453 0.014727 4 6 0 1.974902 -0.789134 0.007034 5 6 0 2.852694 -1.858732 -0.090363 6 6 0 4.223517 -1.569402 -0.073395 7 6 0 4.683587 -0.250878 0.038039 8 6 0 3.788221 0.822401 0.136222 9 6 0 2.433507 0.525207 0.118259 10 6 0 1.250651 1.428192 0.196325 11 8 0 1.208046 2.637440 0.281190 12 1 0 4.133720 1.848017 0.220046 13 1 0 5.752698 -0.059120 0.046694 14 1 0 4.942990 -2.379597 -0.149510 15 1 0 2.485111 -2.876224 -0.179126 16 8 0 -0.293551 -1.700109 -0.075516 17 6 0 -1.949431 0.558906 -1.157195 18 7 0 -3.139638 -0.120569 -0.939837 19 6 0 -3.626208 -0.675101 0.253378 20 6 0 -2.780522 -0.402217 1.479287 21 6 0 -2.054989 0.945096 1.390142 22 1 0 -1.396780 1.091792 2.251905 23 1 0 -2.796038 1.753712 1.418855 24 1 0 -2.060397 -1.225427 1.553686 25 1 0 -3.438314 -0.452017 2.350751 26 8 0 -4.644260 -1.336373 0.247260 27 1 0 -3.634076 -0.405400 -1.781090 28 8 0 -1.523278 0.758219 -2.276696 29 1 0 -1.092807 2.176176 -0.098884 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8851027 0.2403541 0.2191115 Standard basis: 6-31G(d) (6D, 7F) There are 305 symmetry adapted cartesian basis functions of A symmetry. There are 305 symmetry adapted basis functions of A symmetry. 305 basis functions, 572 primitive gaussians, 305 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1404.6286928505 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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. NBasis= 305 RedAO= T EigKep= 3.76D-04 NBF= 305 NBsUse= 305 1.00D-06 EigRej= -1.00D+00 NBFU= 305 Initial guess from the checkpoint file: "/scratch/webmo-13362/379056/Gau-5613.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000111 -0.000045 -0.000003 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) = -911.870682823 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0092 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 0.000003533 -0.000003469 0.000029869 2 7 -0.000032204 0.000004290 -0.000055939 3 6 0.000039735 0.000014411 0.000060340 4 6 0.000031970 0.000010490 -0.000040375 5 6 -0.000011001 0.000000127 0.000000815 6 6 -0.000005159 -0.000003211 0.000001244 7 6 0.000005717 -0.000000836 0.000002188 8 6 -0.000005783 0.000011521 -0.000001912 9 6 -0.000015158 -0.000030581 -0.000022909 10 6 0.000025826 -0.000006403 0.000037325 11 8 -0.000008557 -0.000004179 -0.000004340 12 1 0.000002370 -0.000002401 -0.000004022 13 1 0.000001386 -0.000001173 -0.000000315 14 1 0.000004427 -0.000003285 -0.000001726 15 1 0.000001864 -0.000002282 0.000001721 16 8 -0.000023273 -0.000009907 0.000002477 17 6 -0.000051129 0.000017104 0.000008284 18 7 0.000020830 0.000008591 -0.000012773 19 6 0.000006045 -0.000002093 -0.000020753 20 6 0.000023616 0.000000222 -0.000004369 21 6 0.000007767 0.000004319 0.000002242 22 1 -0.000003471 -0.000006638 0.000004635 23 1 -0.000002309 0.000007859 0.000002615 24 1 -0.000013860 -0.000004073 0.000001955 25 1 -0.000000914 0.000005630 -0.000000776 26 8 -0.000013053 0.000001832 0.000005146 27 1 -0.000006061 -0.000000231 0.000007165 28 8 0.000022703 -0.000013575 -0.000002603 29 1 -0.000005858 0.000007941 0.000004792 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060340 RMS 0.000016806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036019 RMS 0.000007826 Search for a local minimum. Step number 16 out of a maximum of 174 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 15 16 DE= -1.79D-07 DEPred=-1.48D-07 R= 1.20D+00 Trust test= 1.20D+00 RLast= 6.26D-03 DXMaxT set to 1.42D+00 ITU= 0 1 1 1 1 1 0 1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00152 0.00371 0.00488 0.00745 0.01503 Eigenvalues --- 0.02001 0.02121 0.02260 0.02492 0.02551 Eigenvalues --- 0.02655 0.02691 0.02711 0.02724 0.02758 Eigenvalues --- 0.02806 0.02839 0.02852 0.03055 0.03540 Eigenvalues --- 0.04044 0.04411 0.04838 0.04975 0.05606 Eigenvalues --- 0.05916 0.07320 0.08554 0.08865 0.09330 Eigenvalues --- 0.11997 0.15674 0.15967 0.15991 0.16001 Eigenvalues --- 0.16005 0.18600 0.20557 0.21993 0.22169 Eigenvalues --- 0.22525 0.23138 0.23383 0.24419 0.24533 Eigenvalues --- 0.24850 0.25094 0.25626 0.25959 0.26674 Eigenvalues --- 0.27213 0.28372 0.29245 0.31052 0.31280 Eigenvalues --- 0.31724 0.31983 0.32141 0.32381 0.32774 Eigenvalues --- 0.32823 0.33273 0.34485 0.39171 0.43443 Eigenvalues --- 0.44343 0.44835 0.46121 0.46647 0.49021 Eigenvalues --- 0.49538 0.50057 0.50518 0.54398 0.54652 Eigenvalues --- 0.56694 0.57632 0.99167 0.99884 1.00861 Eigenvalues --- 1.04076 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.08459905D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.26738 -0.19708 -0.14748 0.06626 0.01092 Iteration 1 RMS(Cart)= 0.00052432 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75872 -0.00002 -0.00005 -0.00005 -0.00010 2.75862 R2 2.91315 0.00000 0.00002 0.00002 0.00004 2.91319 R3 2.91014 0.00001 0.00007 -0.00002 0.00006 2.91019 R4 2.06878 0.00000 0.00001 0.00000 0.00001 2.06879 R5 2.65379 0.00004 0.00000 0.00004 0.00004 2.65383 R6 2.67034 0.00000 0.00000 -0.00001 -0.00001 2.67033 R7 2.81638 -0.00003 -0.00001 -0.00003 -0.00004 2.81633 R8 2.29889 -0.00002 0.00002 -0.00002 0.00000 2.29889 R9 2.62124 0.00000 0.00000 0.00000 -0.00001 2.62123 R10 2.63898 0.00002 0.00003 0.00002 0.00005 2.63903 R11 2.64775 0.00000 0.00000 0.00000 0.00000 2.64775 R12 2.05128 0.00000 0.00001 0.00000 0.00001 2.05128 R13 2.64736 0.00000 0.00000 -0.00001 -0.00001 2.64736 R14 2.05264 0.00000 0.00000 0.00000 0.00000 2.05264 R15 2.64781 0.00000 0.00000 0.00000 0.00000 2.64781 R16 2.05263 0.00000 0.00000 0.00000 0.00000 2.05264 R17 2.62114 -0.00001 0.00001 -0.00001 0.00000 2.62113 R18 2.05128 0.00000 0.00001 0.00000 0.00001 2.05128 R19 2.81602 -0.00003 -0.00004 -0.00004 -0.00009 2.81594 R20 2.29218 0.00001 0.00000 0.00001 0.00002 2.29220 R21 2.62224 0.00002 0.00002 0.00002 0.00004 2.62228 R22 2.29476 -0.00003 -0.00002 -0.00002 -0.00003 2.29473 R23 2.65102 0.00001 0.00002 -0.00001 0.00001 2.65104 R24 1.92094 0.00000 0.00000 0.00000 0.00000 1.92093 R25 2.86124 0.00001 0.00000 0.00001 0.00002 2.86125 R26 2.29409 -0.00001 -0.00001 0.00000 -0.00001 2.29408 R27 2.89665 0.00001 0.00001 0.00002 0.00003 2.89668 R28 2.07163 -0.00001 0.00001 0.00000 0.00000 2.07164 R29 2.06544 0.00000 0.00000 -0.00001 -0.00001 2.06544 R30 2.06784 0.00001 0.00000 0.00002 0.00001 2.06786 R31 2.07340 0.00000 0.00000 0.00000 -0.00001 2.07339 A1 1.91175 0.00001 -0.00003 0.00010 0.00007 1.91182 A2 2.00488 -0.00001 0.00003 -0.00006 -0.00003 2.00485 A3 1.81028 -0.00001 0.00002 -0.00002 0.00001 1.81028 A4 1.98278 0.00000 0.00000 0.00001 0.00002 1.98280 A5 1.83901 0.00000 0.00001 -0.00005 -0.00004 1.83897 A6 1.89952 0.00001 -0.00004 0.00001 -0.00003 1.89949 A7 2.19536 0.00002 -0.00006 0.00008 0.00002 2.19538 A8 2.12681 -0.00001 0.00009 -0.00003 0.00006 2.12687 A9 1.95304 -0.00001 -0.00001 0.00001 -0.00001 1.95303 A10 1.84614 0.00000 0.00002 -0.00001 0.00001 1.84615 A11 2.18575 -0.00001 -0.00002 -0.00002 -0.00004 2.18570 A12 2.25129 0.00001 0.00000 0.00004 0.00004 2.25133 A13 2.26961 0.00001 0.00005 0.00001 0.00007 2.26967 A14 1.89181 0.00000 -0.00003 0.00001 -0.00002 1.89179 A15 2.12177 -0.00001 -0.00002 -0.00003 -0.00005 2.12173 A16 2.04773 0.00000 0.00001 0.00002 0.00002 2.04775 A17 2.11093 0.00000 0.00000 0.00000 0.00000 2.11093 A18 2.12452 0.00000 0.00000 -0.00002 -0.00002 2.12450 A19 2.11369 0.00000 0.00001 0.00000 0.00001 2.11370 A20 2.08653 0.00000 -0.00001 -0.00001 -0.00002 2.08651 A21 2.08296 0.00000 0.00000 0.00001 0.00001 2.08297 A22 2.11374 0.00000 0.00000 -0.00001 -0.00001 2.11372 A23 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A24 2.08653 0.00000 0.00001 0.00001 0.00002 2.08655 A25 2.04777 0.00000 -0.00001 0.00001 0.00000 2.04777 A26 2.12441 0.00000 0.00001 0.00002 0.00002 2.12443 A27 2.11101 0.00000 0.00000 -0.00002 -0.00002 2.11098 A28 2.12167 0.00000 0.00001 0.00001 0.00002 2.12169 A29 1.89000 0.00000 0.00002 0.00000 0.00002 1.89003 A30 2.27150 -0.00001 -0.00003 -0.00001 -0.00005 2.27145 A31 1.84314 0.00001 0.00000 0.00001 0.00001 1.84316 A32 2.18040 0.00000 -0.00002 -0.00001 -0.00002 2.18037 A33 2.25964 0.00000 0.00001 0.00000 0.00001 2.25965 A34 2.02998 -0.00001 -0.00001 -0.00002 -0.00003 2.02995 A35 2.12750 0.00000 -0.00001 0.00003 0.00003 2.12752 A36 2.12443 0.00000 0.00002 -0.00002 0.00000 2.12443 A37 2.24501 0.00001 0.00000 0.00002 0.00002 2.24503 A38 2.00951 -0.00001 -0.00001 -0.00002 -0.00002 2.00949 A39 2.00914 0.00000 0.00003 0.00003 0.00006 2.00920 A40 2.00832 0.00000 -0.00005 -0.00003 -0.00008 2.00824 A41 2.09658 -0.00001 0.00000 -0.00001 0.00000 2.09658 A42 2.17809 0.00001 0.00005 0.00004 0.00008 2.17818 A43 1.95595 -0.00001 -0.00011 -0.00005 -0.00016 1.95578 A44 1.86138 0.00001 0.00005 0.00003 0.00007 1.86145 A45 1.87675 0.00000 0.00002 0.00003 0.00005 1.87680 A46 1.93164 -0.00001 -0.00003 -0.00005 -0.00008 1.93155 A47 1.95118 0.00001 0.00006 0.00001 0.00007 1.95125 A48 1.88285 0.00000 0.00002 0.00005 0.00007 1.88292 A49 1.97505 0.00001 -0.00005 -0.00001 -0.00006 1.97499 A50 1.90597 -0.00001 0.00002 -0.00003 -0.00001 1.90596 A51 1.87771 -0.00001 0.00000 -0.00002 -0.00002 1.87769 A52 1.93558 0.00000 -0.00002 0.00006 0.00004 1.93562 A53 1.90348 0.00000 0.00000 0.00001 0.00001 1.90348 A54 1.86174 0.00000 0.00006 -0.00002 0.00004 1.86178 D1 -0.85745 0.00000 0.00000 0.00015 0.00015 -0.85731 D2 2.13749 0.00000 0.00022 0.00062 0.00084 2.13833 D3 1.39851 0.00000 0.00000 0.00021 0.00021 1.39872 D4 -1.88973 0.00001 0.00023 0.00068 0.00091 -1.88882 D5 -2.81382 0.00000 -0.00001 0.00017 0.00016 -2.81366 D6 0.18113 0.00001 0.00021 0.00064 0.00086 0.18198 D7 2.15587 0.00000 0.00039 0.00015 0.00054 2.15642 D8 -1.03913 0.00000 0.00031 0.00010 0.00040 -1.03873 D9 -0.11211 0.00000 0.00037 0.00014 0.00050 -0.11161 D10 2.97606 0.00001 0.00028 0.00008 0.00036 2.97643 D11 -2.18982 0.00000 0.00040 0.00015 0.00056 -2.18926 D12 0.89836 0.00000 0.00032 0.00010 0.00042 0.89877 D13 -1.51619 -0.00001 -0.00014 -0.00018 -0.00031 -1.51651 D14 0.64887 0.00000 -0.00019 -0.00012 -0.00031 0.64856 D15 2.66310 -0.00001 -0.00011 -0.00017 -0.00028 2.66282 D16 0.70412 0.00000 -0.00015 -0.00007 -0.00022 0.70390 D17 2.86919 0.00001 -0.00020 -0.00002 -0.00022 2.86896 D18 -1.39978 0.00000 -0.00012 -0.00007 -0.00019 -1.39996 D19 2.74687 0.00000 -0.00016 -0.00012 -0.00028 2.74659 D20 -1.37125 0.00000 -0.00021 -0.00007 -0.00028 -1.37153 D21 0.64297 0.00000 -0.00013 -0.00011 -0.00025 0.64273 D22 3.04008 0.00000 0.00030 -0.00004 0.00026 3.04033 D23 -0.10468 0.00000 0.00042 0.00013 0.00055 -0.10413 D24 0.03265 -0.00001 0.00008 -0.00047 -0.00039 0.03227 D25 -3.11210 0.00000 0.00020 -0.00030 -0.00010 -3.11220 D26 -3.04794 0.00000 -0.00029 0.00010 -0.00019 -3.04813 D27 0.09656 0.00000 -0.00023 -0.00035 -0.00057 0.09599 D28 -0.03446 0.00001 -0.00010 0.00052 0.00042 -0.03404 D29 3.11005 0.00000 -0.00003 0.00007 0.00004 3.11008 D30 3.12597 0.00001 0.00017 0.00038 0.00054 3.12652 D31 -0.01735 0.00000 -0.00003 0.00022 0.00019 -0.01716 D32 -0.01230 0.00000 0.00004 0.00020 0.00024 -0.01206 D33 3.12756 -0.00001 -0.00016 0.00004 -0.00011 3.12745 D34 3.13924 -0.00001 -0.00020 -0.00018 -0.00038 3.13886 D35 0.00099 -0.00001 -0.00020 -0.00017 -0.00037 0.00062 D36 -0.00042 0.00000 0.00002 -0.00001 0.00001 -0.00041 D37 -3.13867 0.00000 0.00002 0.00000 0.00002 -3.13865 D38 -3.13978 0.00001 0.00022 0.00022 0.00044 -3.13934 D39 -0.00308 0.00000 -0.00003 0.00009 0.00006 -0.00303 D40 0.00026 0.00000 0.00004 0.00008 0.00012 0.00038 D41 3.13695 0.00000 -0.00021 -0.00005 -0.00026 3.13669 D42 0.00030 0.00000 -0.00005 -0.00004 -0.00009 0.00021 D43 -3.13946 0.00000 -0.00003 -0.00002 -0.00005 -3.13951 D44 3.13852 0.00000 -0.00005 -0.00005 -0.00010 3.13843 D45 -0.00124 0.00000 -0.00003 -0.00003 -0.00006 -0.00130 D46 -0.00001 0.00000 0.00001 0.00003 0.00004 0.00003 D47 -3.13986 0.00000 0.00001 0.00006 0.00007 -3.13979 D48 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D49 -0.00009 0.00000 -0.00001 0.00004 0.00003 -0.00007 D50 -0.00017 0.00000 0.00005 0.00004 0.00009 -0.00008 D51 -3.13843 0.00000 0.00003 0.00000 0.00003 -3.13841 D52 3.13968 0.00000 0.00005 0.00001 0.00006 3.13974 D53 0.00142 0.00000 0.00003 -0.00003 0.00000 0.00141 D54 0.00005 0.00000 -0.00007 -0.00009 -0.00017 -0.00012 D55 -3.13546 0.00000 0.00024 0.00007 0.00031 -3.13515 D56 3.13834 0.00000 -0.00006 -0.00005 -0.00011 3.13823 D57 0.00283 0.00000 0.00026 0.00011 0.00037 0.00320 D58 0.02222 0.00000 0.00008 -0.00036 -0.00028 0.02194 D59 -3.12246 0.00000 0.00001 0.00012 0.00012 -3.12234 D60 -3.12483 -0.00001 -0.00020 -0.00051 -0.00071 -3.12553 D61 0.01367 0.00000 -0.00027 -0.00003 -0.00030 0.01337 D62 -0.31140 0.00000 -0.00009 0.00001 -0.00007 -0.31147 D63 3.05372 0.00000 -0.00020 -0.00017 -0.00037 3.05335 D64 2.88351 0.00000 0.00000 0.00007 0.00007 2.88357 D65 -0.03456 0.00000 -0.00012 -0.00011 -0.00023 -0.03479 D66 0.08582 0.00000 -0.00043 -0.00023 -0.00067 0.08516 D67 -3.03586 0.00000 -0.00024 -0.00030 -0.00054 -3.03641 D68 3.00393 0.00000 -0.00032 -0.00006 -0.00038 3.00355 D69 -0.11776 0.00000 -0.00013 -0.00012 -0.00026 -0.11801 D70 0.53940 0.00000 0.00061 0.00027 0.00088 0.54028 D71 -1.57693 0.00001 0.00069 0.00035 0.00103 -1.57590 D72 2.69040 0.00000 0.00063 0.00027 0.00090 2.69129 D73 -2.62316 0.00000 0.00041 0.00034 0.00075 -2.62241 D74 1.54369 0.00001 0.00049 0.00042 0.00090 1.54460 D75 -0.47216 0.00000 0.00043 0.00034 0.00076 -0.47140 D76 -0.92437 0.00000 -0.00034 -0.00013 -0.00047 -0.92484 D77 -3.07316 0.00000 -0.00031 -0.00013 -0.00044 -3.07360 D78 1.16482 0.00000 -0.00037 -0.00015 -0.00052 1.16430 D79 1.15098 0.00000 -0.00038 -0.00017 -0.00054 1.15044 D80 -0.99780 0.00000 -0.00035 -0.00017 -0.00051 -0.99832 D81 -3.04301 0.00000 -0.00040 -0.00019 -0.00059 -3.04360 D82 -3.03284 0.00000 -0.00033 -0.00014 -0.00046 -3.03330 D83 1.10156 0.00000 -0.00030 -0.00014 -0.00043 1.10112 D84 -0.94365 0.00000 -0.00036 -0.00016 -0.00051 -0.94416 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003305 0.001800 NO RMS Displacement 0.000524 0.001200 YES Predicted change in Energy=-4.954885D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.511014 0.054941 -0.142549 2 7 0 -0.322941 -0.107981 1.295888 3 6 0 0.669846 0.514399 2.069974 4 6 0 0.366756 0.153645 3.483872 5 6 0 1.035498 0.486211 4.652726 6 6 0 0.508708 -0.001147 5.856112 7 6 0 -0.647241 -0.792410 5.872319 8 6 0 -1.315031 -1.122804 4.685664 9 6 0 -0.785424 -0.635326 3.500010 10 6 0 -1.258556 -0.800861 2.096717 11 8 0 -2.228755 -1.394378 1.675092 12 1 0 -2.212989 -1.732690 4.686899 13 1 0 -1.031753 -1.153606 6.821811 14 1 0 1.002594 0.239011 6.793264 15 1 0 1.928789 1.102449 4.628748 16 8 0 1.576077 1.197465 1.631696 17 6 0 -0.511753 1.555529 -0.495738 18 7 0 0.421023 1.966128 -1.437502 19 6 0 1.579081 1.302953 -1.870098 20 6 0 1.772650 -0.086860 -1.301344 21 6 0 0.437248 -0.784396 -1.018869 22 1 0 0.597704 -1.757805 -0.545436 23 1 0 -0.074397 -0.977502 -1.970058 24 1 0 2.351442 0.029499 -0.377627 25 1 0 2.383076 -0.650998 -2.011092 26 8 0 2.349846 1.854738 -2.628511 27 1 0 0.352490 2.941214 -1.716446 28 8 0 -1.320756 2.326238 -0.020250 29 1 0 -1.538765 -0.282974 -0.309982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.459800 0.000000 3 C 2.549664 1.404348 0.000000 4 C 3.732445 2.308984 1.490340 0.000000 5 C 5.056911 3.669712 2.608660 1.387096 0.000000 6 C 6.084975 4.636669 3.824474 2.381520 1.401129 7 C 6.075788 4.638679 4.230874 2.761864 2.440059 8 C 5.034398 3.674873 3.669060 2.429411 2.848683 9 C 3.717527 2.313037 2.341940 1.396516 2.429477 10 C 2.511080 1.413076 2.334385 2.340282 3.667754 11 O 2.890497 2.330394 3.493028 3.522036 4.801902 12 H 5.423644 4.208434 4.495380 3.414765 3.934127 13 H 7.087599 5.668472 5.315791 3.847932 3.415766 14 H 7.101436 5.665562 4.742998 3.371002 2.155016 15 H 5.460328 4.200403 2.911712 2.156598 1.085492 16 O 2.968039 2.328783 1.216520 2.445929 3.150354 17 C 1.541592 2.452109 3.010482 4.309797 5.481251 18 N 2.489625 3.510959 3.804184 5.244802 6.297508 19 C 2.985039 3.953719 4.119793 5.608532 6.596194 20 C 2.564768 3.337299 3.597704 4.993263 6.026836 21 C 1.540008 2.528542 3.358857 4.599953 5.842888 22 H 2.162781 2.638177 3.465326 4.465680 5.678746 23 H 2.143913 3.388840 4.370528 5.587437 6.872815 24 H 2.872206 3.157829 3.008927 4.343451 5.219650 25 H 3.516470 4.307379 4.576942 5.908267 6.893162 26 O 4.195688 5.137798 5.166688 6.647374 7.524413 27 H 3.399024 4.339119 4.508561 5.900343 6.860021 28 O 2.414421 2.941645 3.407975 4.454966 5.547462 29 H 1.094757 2.021798 3.343345 4.267900 5.643310 6 7 8 9 10 6 C 0.000000 7 C 1.400921 0.000000 8 C 2.440100 1.401161 0.000000 9 C 2.761916 2.381516 1.387045 0.000000 10 C 4.230345 3.824781 2.609499 1.490130 0.000000 11 O 5.188037 4.525513 3.157878 2.447384 1.212979 12 H 3.431171 2.177364 1.085491 2.156584 2.913468 13 H 2.152617 1.086208 2.155068 3.371002 4.743668 14 H 1.086210 2.152655 3.415831 3.847986 5.315232 15 H 2.177378 3.431164 3.934127 3.414801 4.493655 16 O 4.519031 5.185135 4.803007 3.525111 3.499241 17 C 6.618956 6.788470 5.887754 4.565167 3.582053 18 N 7.554778 7.885696 7.074500 5.709825 4.792485 19 C 7.908268 8.324186 7.565593 6.179472 5.311670 20 C 7.268706 7.603626 6.815514 5.467867 4.609211 21 C 6.919824 6.976006 5.977182 4.683740 3.547238 22 H 6.638795 6.608287 5.605907 4.420254 3.367850 23 H 7.908364 7.865449 6.771922 5.526689 4.239350 24 H 6.500470 6.980649 6.356709 5.031699 4.454656 25 H 8.113474 8.446951 7.664538 6.357035 5.491633 26 O 8.878228 9.394362 8.705989 7.320459 6.511570 27 H 8.125610 8.516383 7.764270 6.426345 5.580215 28 O 6.579916 6.700893 5.834514 4.631379 3.776792 29 H 6.503253 6.266992 5.070686 3.899707 2.477685 11 12 13 14 15 11 O 0.000000 12 H 3.030790 0.000000 13 H 5.289566 2.507689 0.000000 14 H 6.269391 4.320225 2.465515 0.000000 15 H 5.678327 5.019533 4.320199 2.507687 0.000000 16 O 4.603942 5.681293 6.266228 5.281033 3.019230 17 C 4.045065 6.369169 7.820252 7.560160 5.694021 18 N 5.291745 7.624143 8.947600 8.430105 6.310205 19 C 5.860340 8.160217 9.402150 8.747466 6.511336 20 C 5.155581 7.379237 8.659577 8.137682 6.050192 21 C 3.838889 6.362296 7.985646 7.899140 6.138441 22 H 3.612713 5.939526 7.569447 7.616281 6.060117 23 H 4.254663 7.032707 8.845592 8.912667 7.202998 24 H 5.217211 7.041930 8.042242 7.299656 5.137475 25 H 5.950592 8.194935 9.483346 8.956257 6.882472 26 O 7.073990 9.338326 10.478260 9.653782 7.308285 27 H 6.079697 8.332460 9.570033 8.952079 6.791705 28 O 4.188273 6.279190 7.681578 7.495228 5.802619 29 H 2.377356 5.246435 7.202606 7.562214 6.191476 16 17 18 19 20 16 O 0.000000 17 C 3.002202 0.000000 18 N 3.368229 1.387653 0.000000 19 C 3.503384 2.514805 1.402868 0.000000 20 C 3.207937 2.926591 2.461746 1.514111 0.000000 21 C 3.500029 2.578665 2.782247 2.526935 1.532856 22 H 3.798781 3.494502 3.833363 3.476502 2.178061 23 H 4.519643 2.963299 3.032163 2.818591 2.156850 24 H 2.450044 3.246629 2.932641 2.108482 1.096264 25 H 4.163888 3.942726 3.320844 2.117596 1.092983 26 O 4.379508 3.581479 2.269641 1.213975 2.421638 27 H 3.968360 2.038913 1.016513 2.052323 3.370222 28 O 3.520610 1.214318 2.274220 3.588608 4.127155 29 H 3.957784 2.114084 3.189127 3.830156 3.462186 21 22 23 24 25 21 C 0.000000 22 H 1.094262 0.000000 23 H 1.097191 1.757879 0.000000 24 H 2.176639 2.509624 3.071576 0.000000 25 H 2.188275 2.561391 2.479407 1.769826 0.000000 26 O 3.635108 4.523236 3.785776 2.897927 2.580896 27 H 3.791301 4.848935 3.950049 3.777079 4.136916 28 O 3.709968 4.542655 4.033591 4.346006 5.152257 29 H 2.158373 2.606735 2.320042 3.903323 4.290694 26 27 28 29 26 O 0.000000 27 H 2.449841 0.000000 28 O 4.527544 2.460697 0.000000 29 H 5.006664 3.993792 2.634285 0.000000 Stoichiometry C13H10N2O4 Framework group C1[X(C13H10N2O4)] Deg. of freedom 81 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 -1.237882 1.108242 0.094199 2 7 0 0.121467 0.579598 0.155201 3 6 0 0.484950 -0.769614 0.014848 4 6 0 1.975144 -0.789151 0.007512 5 6 0 2.853131 -1.858597 -0.089751 6 6 0 4.223910 -1.569038 -0.072899 7 6 0 4.683782 -0.250419 0.038189 8 6 0 3.788239 0.822732 0.136177 9 6 0 2.433575 0.525300 0.118487 10 6 0 1.250650 1.428158 0.196102 11 8 0 1.207892 2.637439 0.280535 12 1 0 4.133549 1.848439 0.219710 13 1 0 5.752865 -0.058491 0.046695 14 1 0 4.943496 -2.379146 -0.148873 15 1 0 2.485735 -2.876176 -0.178338 16 8 0 -0.293213 -1.700332 -0.075426 17 6 0 -1.949488 0.557726 -1.157622 18 7 0 -3.139978 -0.121114 -0.939700 19 6 0 -3.626796 -0.674459 0.253974 20 6 0 -2.780469 -0.401573 1.479451 21 6 0 -2.054767 0.945616 1.389527 22 1 0 -1.396391 1.092691 2.251107 23 1 0 -2.795702 1.754344 1.417871 24 1 0 -2.060362 -1.224822 1.553620 25 1 0 -3.437821 -0.451089 2.351259 26 8 0 -4.645409 -1.334863 0.248476 27 1 0 -3.634633 -0.406219 -1.780730 28 8 0 -1.523291 0.755981 -2.277274 29 1 0 -1.092868 2.175746 -0.100474 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8852861 0.2403110 0.2190926 Standard basis: 6-31G(d) (6D, 7F) There are 305 symmetry adapted cartesian basis functions of A symmetry. There are 305 symmetry adapted basis functions of A symmetry. 305 basis functions, 572 primitive gaussians, 305 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1404.6100285793 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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. NBasis= 305 RedAO= T EigKep= 3.76D-04 NBF= 305 NBsUse= 305 1.00D-06 EigRej= -1.00D+00 NBFU= 305 Initial guess from the checkpoint file: "/scratch/webmo-13362/379056/Gau-5613.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000240 -0.000004 -0.000004 Ang= 0.03 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) = -911.870682878 A.U. after 7 cycles NFock= 7 Conv=0.67D-08 -V/T= 2.0092 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 0.000000704 -0.000003638 0.000009307 2 7 -0.000000050 -0.000017532 -0.000022569 3 6 0.000022254 0.000039898 0.000034861 4 6 0.000007283 -0.000006558 -0.000025137 5 6 -0.000000340 0.000000738 -0.000001785 6 6 -0.000003570 -0.000003308 0.000001531 7 6 0.000005515 -0.000000412 0.000001609 8 6 0.000003882 -0.000000701 -0.000004105 9 6 -0.000004039 -0.000016476 -0.000002505 10 6 -0.000005958 0.000030109 0.000009188 11 8 0.000001858 -0.000015884 -0.000001772 12 1 0.000003604 -0.000000533 -0.000002110 13 1 0.000001002 -0.000000954 -0.000001669 14 1 0.000002826 -0.000003104 -0.000001662 15 1 -0.000000528 -0.000002673 0.000001283 16 8 -0.000013965 -0.000022731 0.000003767 17 6 -0.000028327 0.000000214 -0.000000374 18 7 0.000011612 0.000000685 -0.000008147 19 6 0.000002900 0.000004286 0.000001903 20 6 0.000007568 0.000001764 -0.000009092 21 6 0.000005109 0.000009864 0.000005295 22 1 -0.000003482 -0.000002096 0.000000672 23 1 0.000000887 0.000001590 -0.000000214 24 1 -0.000008000 -0.000000992 0.000000479 25 1 -0.000003314 0.000004706 -0.000000669 26 8 -0.000003705 0.000000662 -0.000000113 27 1 -0.000004048 -0.000000603 0.000003245 28 8 0.000007574 -0.000002990 0.000005509 29 1 -0.000005253 0.000006670 0.000003273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039898 RMS 0.000010210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024478 RMS 0.000004456 Search for a local minimum. Step number 17 out of a maximum of 174 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 15 16 17 DE= -5.46D-08 DEPred=-4.95D-08 R= 1.10D+00 Trust test= 1.10D+00 RLast= 3.94D-03 DXMaxT set to 1.42D+00 ITU= 0 0 1 1 1 1 1 0 1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00152 0.00322 0.00482 0.00759 0.01502 Eigenvalues --- 0.02034 0.02176 0.02209 0.02438 0.02651 Eigenvalues --- 0.02680 0.02709 0.02722 0.02757 0.02805 Eigenvalues --- 0.02817 0.02849 0.03053 0.03231 0.03593 Eigenvalues --- 0.04094 0.04447 0.04823 0.05008 0.05605 Eigenvalues --- 0.05917 0.07289 0.08499 0.08822 0.09318 Eigenvalues --- 0.11991 0.15523 0.15945 0.15985 0.16001 Eigenvalues --- 0.16005 0.18572 0.20200 0.21718 0.21992 Eigenvalues --- 0.22444 0.23042 0.23330 0.23965 0.24532 Eigenvalues --- 0.24860 0.25101 0.25213 0.25954 0.26680 Eigenvalues --- 0.27223 0.28376 0.29248 0.30956 0.31280 Eigenvalues --- 0.31737 0.31909 0.32148 0.32367 0.32773 Eigenvalues --- 0.32823 0.33272 0.34395 0.36096 0.43341 Eigenvalues --- 0.44242 0.44464 0.45864 0.46654 0.49037 Eigenvalues --- 0.49514 0.50069 0.50608 0.54399 0.54669 Eigenvalues --- 0.56694 0.57612 0.98588 0.99941 1.00852 Eigenvalues --- 1.03686 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-6.98878958D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.93985 0.27476 -0.30684 0.08720 0.00503 Iteration 1 RMS(Cart)= 0.00013581 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75862 -0.00001 -0.00003 -0.00001 -0.00004 2.75858 R2 2.91319 0.00000 0.00000 0.00000 0.00000 2.91319 R3 2.91019 0.00000 0.00000 0.00000 0.00001 2.91020 R4 2.06879 0.00000 0.00000 0.00001 0.00001 2.06880 R5 2.65383 0.00002 0.00004 0.00003 0.00006 2.65390 R6 2.67033 0.00000 0.00000 -0.00001 0.00000 2.67032 R7 2.81633 -0.00002 -0.00004 -0.00001 -0.00006 2.81628 R8 2.29889 -0.00002 -0.00001 -0.00002 -0.00002 2.29887 R9 2.62123 0.00000 0.00000 0.00000 0.00000 2.62123 R10 2.63903 0.00000 0.00001 0.00000 0.00001 2.63905 R11 2.64775 0.00000 0.00000 0.00000 0.00000 2.64775 R12 2.05128 0.00000 0.00000 0.00000 0.00000 2.05128 R13 2.64736 -0.00001 -0.00001 0.00000 -0.00001 2.64735 R14 2.05264 0.00000 0.00000 0.00000 0.00000 2.05264 R15 2.64781 0.00000 0.00000 0.00000 0.00000 2.64781 R16 2.05264 0.00000 0.00000 0.00000 0.00000 2.05263 R17 2.62113 -0.00001 -0.00001 -0.00001 -0.00001 2.62112 R18 2.05128 0.00000 -0.00001 0.00000 0.00000 2.05128 R19 2.81594 -0.00001 -0.00004 -0.00001 -0.00005 2.81589 R20 2.29220 0.00001 0.00001 0.00000 0.00001 2.29221 R21 2.62228 0.00001 0.00002 0.00001 0.00004 2.62232 R22 2.29473 -0.00001 -0.00002 0.00000 -0.00001 2.29472 R23 2.65104 0.00000 0.00001 0.00000 0.00000 2.65104 R24 1.92093 0.00000 0.00000 0.00000 0.00000 1.92093 R25 2.86125 0.00000 -0.00001 0.00001 0.00000 2.86126 R26 2.29408 0.00000 -0.00001 0.00000 0.00000 2.29408 R27 2.89668 0.00000 0.00000 0.00000 0.00000 2.89668 R28 2.07164 0.00000 0.00000 0.00000 -0.00001 2.07163 R29 2.06544 0.00000 -0.00001 0.00000 -0.00001 2.06543 R30 2.06786 0.00000 -0.00001 0.00002 0.00001 2.06787 R31 2.07339 0.00000 0.00001 -0.00001 0.00000 2.07339 A1 1.91182 0.00001 0.00001 0.00002 0.00003 1.91185 A2 2.00485 0.00000 0.00003 -0.00004 -0.00001 2.00484 A3 1.81028 0.00000 -0.00002 0.00001 -0.00001 1.81027 A4 1.98280 0.00000 -0.00002 0.00002 0.00000 1.98280 A5 1.83897 0.00000 -0.00002 -0.00003 -0.00004 1.83892 A6 1.89949 0.00001 0.00001 0.00003 0.00003 1.89952 A7 2.19538 0.00001 0.00000 0.00005 0.00005 2.19543 A8 2.12687 -0.00001 -0.00001 -0.00002 -0.00004 2.12683 A9 1.95303 0.00000 -0.00001 -0.00001 -0.00002 1.95301 A10 1.84615 -0.00001 0.00000 -0.00001 -0.00001 1.84614 A11 2.18570 0.00000 -0.00001 -0.00001 -0.00002 2.18568 A12 2.25133 0.00001 0.00002 0.00002 0.00004 2.25136 A13 2.26967 0.00000 0.00001 -0.00001 0.00000 2.26968 A14 1.89179 0.00001 0.00000 0.00001 0.00002 1.89180 A15 2.12173 0.00000 -0.00002 0.00000 -0.00002 2.12170 A16 2.04775 0.00000 0.00001 0.00000 0.00001 2.04777 A17 2.11093 0.00000 0.00000 0.00001 0.00001 2.11093 A18 2.12450 0.00000 -0.00001 -0.00001 -0.00002 2.12448 A19 2.11370 0.00000 0.00000 0.00000 0.00000 2.11371 A20 2.08651 0.00000 -0.00001 -0.00001 -0.00001 2.08650 A21 2.08297 0.00000 0.00000 0.00001 0.00001 2.08298 A22 2.11372 0.00000 0.00000 0.00000 -0.00001 2.11371 A23 2.08291 0.00000 0.00000 0.00001 0.00001 2.08292 A24 2.08655 0.00000 0.00001 0.00000 0.00000 2.08655 A25 2.04777 0.00000 0.00000 0.00000 0.00001 2.04778 A26 2.12443 0.00000 0.00001 0.00000 0.00001 2.12444 A27 2.11098 0.00000 -0.00001 -0.00001 -0.00002 2.11096 A28 2.12169 0.00000 0.00001 0.00000 0.00001 2.12170 A29 1.89003 0.00000 0.00001 -0.00001 0.00000 1.89003 A30 2.27145 0.00000 -0.00001 0.00001 -0.00001 2.27144 A31 1.84316 0.00000 0.00000 0.00001 0.00001 1.84317 A32 2.18037 0.00000 0.00001 -0.00001 0.00000 2.18037 A33 2.25965 0.00000 -0.00001 0.00000 -0.00001 2.25964 A34 2.02995 0.00000 -0.00001 -0.00001 -0.00002 2.02993 A35 2.12752 0.00000 0.00001 0.00001 0.00001 2.12754 A36 2.12443 0.00000 0.00001 0.00000 0.00001 2.12443 A37 2.24503 0.00000 -0.00001 0.00001 0.00001 2.24503 A38 2.00949 0.00000 -0.00002 -0.00001 -0.00003 2.00946 A39 2.00920 0.00000 0.00000 0.00002 0.00002 2.00922 A40 2.00824 0.00000 -0.00002 0.00000 -0.00002 2.00821 A41 2.09658 0.00000 0.00000 0.00000 0.00000 2.09659 A42 2.17818 0.00000 0.00002 0.00000 0.00002 2.17819 A43 1.95578 0.00000 -0.00004 0.00000 -0.00004 1.95574 A44 1.86145 0.00000 0.00001 0.00002 0.00003 1.86149 A45 1.87680 0.00000 -0.00001 0.00002 0.00001 1.87681 A46 1.93155 -0.00001 -0.00001 -0.00005 -0.00007 1.93149 A47 1.95125 0.00000 0.00002 0.00001 0.00003 1.95128 A48 1.88292 0.00000 0.00002 0.00001 0.00004 1.88295 A49 1.97499 0.00000 -0.00001 0.00001 0.00000 1.97499 A50 1.90596 0.00000 -0.00002 0.00001 -0.00002 1.90594 A51 1.87769 0.00000 -0.00001 0.00001 0.00000 1.87769 A52 1.93562 0.00000 0.00003 0.00000 0.00003 1.93564 A53 1.90348 0.00000 0.00001 -0.00002 -0.00001 1.90347 A54 1.86178 0.00000 0.00002 -0.00002 0.00000 1.86178 D1 -0.85731 0.00000 0.00005 -0.00002 0.00003 -0.85728 D2 2.13833 0.00000 -0.00016 0.00019 0.00002 2.13836 D3 1.39872 0.00000 0.00006 -0.00001 0.00004 1.39877 D4 -1.88882 0.00000 -0.00015 0.00019 0.00004 -1.88878 D5 -2.81366 0.00000 0.00007 0.00000 0.00007 -2.81359 D6 0.18198 0.00000 -0.00014 0.00020 0.00006 0.18205 D7 2.15642 0.00000 0.00015 -0.00002 0.00013 2.15655 D8 -1.03873 0.00000 0.00023 -0.00003 0.00020 -1.03853 D9 -0.11161 0.00000 0.00012 0.00001 0.00012 -0.11149 D10 2.97643 0.00000 0.00020 0.00000 0.00020 2.97662 D11 -2.18926 0.00000 0.00013 -0.00002 0.00011 -2.18915 D12 0.89877 0.00000 0.00021 -0.00002 0.00019 0.89896 D13 -1.51651 0.00000 -0.00002 -0.00004 -0.00006 -1.51657 D14 0.64856 0.00000 -0.00001 -0.00003 -0.00004 0.64852 D15 2.66282 0.00000 -0.00001 -0.00004 -0.00005 2.66277 D16 0.70390 0.00000 0.00001 -0.00004 -0.00003 0.70387 D17 2.86896 0.00000 0.00002 -0.00002 -0.00001 2.86896 D18 -1.39996 0.00000 0.00002 -0.00004 -0.00002 -1.39998 D19 2.74659 0.00000 -0.00002 -0.00005 -0.00006 2.74652 D20 -1.37153 0.00000 -0.00001 -0.00003 -0.00004 -1.37157 D21 0.64273 0.00000 -0.00001 -0.00004 -0.00005 0.64268 D22 3.04033 0.00000 -0.00001 0.00009 0.00008 3.04041 D23 -0.10413 -0.00001 -0.00013 0.00001 -0.00012 -0.10425 D24 0.03227 0.00000 0.00018 -0.00009 0.00008 0.03235 D25 -3.11220 0.00000 0.00006 -0.00017 -0.00011 -3.11231 D26 -3.04813 0.00000 0.00003 -0.00012 -0.00009 -3.04822 D27 0.09599 0.00000 0.00010 0.00008 0.00017 0.09616 D28 -0.03404 0.00000 -0.00015 0.00006 -0.00008 -0.03412 D29 3.11008 0.00001 -0.00008 0.00026 0.00018 3.11026 D30 3.12652 0.00000 -0.00010 0.00011 0.00001 3.12653 D31 -0.01716 0.00000 -0.00014 0.00009 -0.00005 -0.01721 D32 -0.01206 0.00001 0.00002 0.00019 0.00021 -0.01184 D33 3.12745 0.00001 -0.00001 0.00017 0.00015 3.12761 D34 3.13886 0.00000 -0.00007 -0.00001 -0.00008 3.13878 D35 0.00062 0.00000 -0.00004 -0.00003 -0.00007 0.00055 D36 -0.00041 0.00000 -0.00003 0.00002 -0.00001 -0.00043 D37 -3.13865 0.00000 -0.00001 0.00000 0.00000 -3.13866 D38 -3.13934 0.00000 0.00008 -0.00001 0.00006 -3.13928 D39 -0.00303 0.00000 0.00005 -0.00005 0.00000 -0.00303 D40 0.00038 0.00000 0.00005 -0.00004 0.00001 0.00039 D41 3.13669 0.00000 0.00002 -0.00007 -0.00005 3.13664 D42 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D43 -3.13951 0.00000 0.00000 -0.00001 -0.00001 -3.13952 D44 3.13843 0.00000 -0.00003 0.00002 -0.00001 3.13842 D45 -0.00130 0.00000 -0.00003 0.00000 -0.00002 -0.00132 D46 0.00003 0.00000 0.00002 0.00000 0.00002 0.00005 D47 -3.13979 0.00000 0.00002 0.00002 0.00004 -3.13975 D48 3.13976 0.00000 0.00002 0.00001 0.00003 3.13979 D49 -0.00007 0.00000 0.00002 0.00003 0.00005 -0.00002 D50 -0.00008 0.00000 -0.00001 -0.00001 -0.00002 -0.00010 D51 -3.13841 0.00000 -0.00001 0.00002 0.00001 -3.13840 D52 3.13974 0.00000 0.00000 -0.00004 -0.00004 3.13970 D53 0.00141 0.00000 0.00000 -0.00001 -0.00001 0.00140 D54 -0.00012 0.00000 -0.00002 0.00003 0.00001 -0.00011 D55 -3.13515 0.00000 0.00001 0.00008 0.00009 -3.13507 D56 3.13823 0.00000 -0.00003 0.00000 -0.00002 3.13821 D57 0.00320 0.00000 0.00001 0.00005 0.00006 0.00326 D58 0.02194 0.00000 0.00006 -0.00001 0.00005 0.02199 D59 -3.12234 -0.00001 -0.00001 -0.00021 -0.00022 -3.12256 D60 -3.12553 0.00000 0.00003 -0.00005 -0.00002 -3.12556 D61 0.01337 -0.00001 -0.00004 -0.00026 -0.00030 0.01307 D62 -0.31147 0.00000 -0.00014 0.00006 -0.00008 -0.31155 D63 3.05335 0.00000 0.00002 -0.00008 -0.00006 3.05329 D64 2.88357 0.00000 -0.00022 0.00007 -0.00015 2.88342 D65 -0.03479 0.00000 -0.00006 -0.00008 -0.00014 -0.03493 D66 0.08516 0.00000 0.00001 -0.00008 -0.00007 0.08509 D67 -3.03641 0.00000 0.00010 -0.00016 -0.00007 -3.03647 D68 3.00355 0.00000 -0.00015 0.00006 -0.00009 3.00346 D69 -0.11801 0.00000 -0.00007 -0.00002 -0.00009 -0.11810 D70 0.54028 0.00000 0.00012 0.00003 0.00015 0.54043 D71 -1.57590 0.00000 0.00015 0.00009 0.00024 -1.57566 D72 2.69129 0.00000 0.00011 0.00005 0.00017 2.69146 D73 -2.62241 0.00000 0.00003 0.00012 0.00015 -2.62226 D74 1.54460 0.00000 0.00006 0.00017 0.00023 1.54483 D75 -0.47140 0.00000 0.00003 0.00014 0.00017 -0.47123 D76 -0.92484 0.00000 -0.00013 0.00003 -0.00011 -0.92495 D77 -3.07360 0.00000 -0.00011 0.00001 -0.00011 -3.07371 D78 1.16430 0.00000 -0.00015 0.00004 -0.00011 1.16419 D79 1.15044 0.00000 -0.00015 0.00001 -0.00014 1.15031 D80 -0.99832 0.00000 -0.00013 -0.00001 -0.00014 -0.99845 D81 -3.04360 0.00000 -0.00017 0.00003 -0.00014 -3.04374 D82 -3.03330 0.00000 -0.00012 0.00000 -0.00012 -3.03342 D83 1.10112 0.00000 -0.00009 -0.00002 -0.00011 1.10101 D84 -0.94416 0.00000 -0.00013 0.00001 -0.00012 -0.94428 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000819 0.001800 YES RMS Displacement 0.000136 0.001200 YES Predicted change in Energy=-1.152335D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,17) 1.5416 -DE/DX = 0.0 ! ! R3 R(1,21) 1.54 -DE/DX = 0.0 ! ! R4 R(1,29) 1.0948 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4043 -DE/DX = 0.0 ! ! R6 R(2,10) 1.4131 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4903 -DE/DX = 0.0 ! ! R8 R(3,16) 1.2165 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3871 -DE/DX = 0.0 ! ! R10 R(4,9) 1.3965 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4011 -DE/DX = 0.0 ! ! R12 R(5,15) 1.0855 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4009 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0862 -DE/DX = 0.0 ! ! R15 R(7,8) 1.4012 -DE/DX = 0.0 ! ! R16 R(7,13) 1.0862 -DE/DX = 0.0 ! ! R17 R(8,9) 1.387 -DE/DX = 0.0 ! ! R18 R(8,12) 1.0855 -DE/DX = 0.0 ! ! R19 R(9,10) 1.4901 -DE/DX = 0.0 ! ! R20 R(10,11) 1.213 -DE/DX = 0.0 ! ! R21 R(17,18) 1.3877 -DE/DX = 0.0 ! ! R22 R(17,28) 1.2143 -DE/DX = 0.0 ! ! R23 R(18,19) 1.4029 -DE/DX = 0.0 ! ! R24 R(18,27) 1.0165 -DE/DX = 0.0 ! ! R25 R(19,20) 1.5141 -DE/DX = 0.0 ! ! R26 R(19,26) 1.214 -DE/DX = 0.0 ! ! R27 R(20,21) 1.5329 -DE/DX = 0.0 ! ! R28 R(20,24) 1.0963 -DE/DX = 0.0 ! ! R29 R(20,25) 1.093 -DE/DX = 0.0 ! ! R30 R(21,22) 1.0943 -DE/DX = 0.0 ! ! R31 R(21,23) 1.0972 -DE/DX = 0.0 ! ! A1 A(2,1,17) 109.5393 -DE/DX = 0.0 ! ! A2 A(2,1,21) 114.8694 -DE/DX = 0.0 ! ! A3 A(2,1,29) 103.7215 -DE/DX = 0.0 ! ! A4 A(17,1,21) 113.6062 -DE/DX = 0.0 ! ! A5 A(17,1,29) 105.365 -DE/DX = 0.0 ! ! A6 A(21,1,29) 108.8327 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.7858 -DE/DX = 0.0 ! ! A8 A(1,2,10) 121.8607 -DE/DX = 0.0 ! ! A9 A(3,2,10) 111.9004 -DE/DX = 0.0 ! ! A10 A(2,3,4) 105.7766 -DE/DX = 0.0 ! ! A11 A(2,3,16) 125.2316 -DE/DX = 0.0 ! ! A12 A(4,3,16) 128.9915 -DE/DX = 0.0 ! ! A13 A(3,4,5) 130.0427 -DE/DX = 0.0 ! ! A14 A(3,4,9) 108.3913 -DE/DX = 0.0 ! ! A15 A(5,4,9) 121.5659 -DE/DX = 0.0 ! ! A16 A(4,5,6) 117.3277 -DE/DX = 0.0 ! ! A17 A(4,5,15) 120.9472 -DE/DX = 0.0 ! ! A18 A(6,5,15) 121.7249 -DE/DX = 0.0 ! ! A19 A(5,6,7) 121.1063 -DE/DX = 0.0 ! ! A20 A(5,6,14) 119.548 -DE/DX = 0.0 ! ! A21 A(7,6,14) 119.3456 -DE/DX = 0.0 ! ! A22 A(6,7,8) 121.1074 -DE/DX = 0.0 ! ! A23 A(6,7,13) 119.3422 -DE/DX = 0.0 ! ! A24 A(8,7,13) 119.5503 -DE/DX = 0.0 ! ! A25 A(7,8,9) 117.3287 -DE/DX = 0.0 ! ! A26 A(7,8,12) 121.7208 -DE/DX = 0.0 ! ! A27 A(9,8,12) 120.9503 -DE/DX = 0.0 ! ! A28 A(4,9,8) 121.5641 -DE/DX = 0.0 ! ! A29 A(4,9,10) 108.2905 -DE/DX = 0.0 ! ! A30 A(8,9,10) 130.1446 -DE/DX = 0.0 ! ! A31 A(2,10,9) 105.6051 -DE/DX = 0.0 ! ! A32 A(2,10,11) 124.9262 -DE/DX = 0.0 ! ! A33 A(9,10,11) 129.4685 -DE/DX = 0.0 ! ! A34 A(1,17,18) 116.3077 -DE/DX = 0.0 ! ! A35 A(1,17,28) 121.8982 -DE/DX = 0.0 ! ! A36 A(18,17,28) 121.7206 -DE/DX = 0.0 ! ! A37 A(17,18,19) 128.6305 -DE/DX = 0.0 ! ! A38 A(17,18,27) 115.1351 -DE/DX = 0.0 ! ! A39 A(19,18,27) 115.1188 -DE/DX = 0.0 ! ! A40 A(18,19,20) 115.0634 -DE/DX = 0.0 ! ! A41 A(18,19,26) 120.1253 -DE/DX = 0.0 ! ! A42 A(20,19,26) 124.8003 -DE/DX = 0.0 ! ! A43 A(19,20,21) 112.0581 -DE/DX = 0.0 ! ! A44 A(19,20,24) 106.6534 -DE/DX = 0.0 ! ! A45 A(19,20,25) 107.5325 -DE/DX = 0.0 ! ! A46 A(21,20,24) 110.6699 -DE/DX = 0.0 ! ! A47 A(21,20,25) 111.7985 -DE/DX = 0.0 ! ! A48 A(24,20,25) 107.8831 -DE/DX = 0.0 ! ! A49 A(1,21,20) 113.1588 -DE/DX = 0.0 ! ! A50 A(1,21,22) 109.2035 -DE/DX = 0.0 ! ! A51 A(1,21,23) 107.5838 -DE/DX = 0.0 ! ! A52 A(20,21,22) 110.9027 -DE/DX = 0.0 ! ! A53 A(20,21,23) 109.0616 -DE/DX = 0.0 ! ! A54 A(22,21,23) 106.6721 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) -49.12 -DE/DX = 0.0 ! ! D2 D(17,1,2,10) 122.5175 -DE/DX = 0.0 ! ! D3 D(21,1,2,3) 80.1409 -DE/DX = 0.0 ! ! D4 D(21,1,2,10) -108.2215 -DE/DX = 0.0 ! ! D5 D(29,1,2,3) -161.2106 -DE/DX = 0.0 ! ! D6 D(29,1,2,10) 10.4269 -DE/DX = 0.0 ! ! D7 D(2,1,17,18) 123.5535 -DE/DX = 0.0 ! ! D8 D(2,1,17,28) -59.515 -DE/DX = 0.0 ! ! D9 D(21,1,17,18) -6.3948 -DE/DX = 0.0 ! ! D10 D(21,1,17,28) 170.5367 -DE/DX = 0.0 ! ! D11 D(29,1,17,18) -125.4355 -DE/DX = 0.0 ! ! D12 D(29,1,17,28) 51.496 -DE/DX = 0.0 ! ! D13 D(2,1,21,20) -86.8895 -DE/DX = 0.0 ! ! D14 D(2,1,21,22) 37.1596 -DE/DX = 0.0 ! ! D15 D(2,1,21,23) 152.5682 -DE/DX = 0.0 ! ! D16 D(17,1,21,20) 40.3304 -DE/DX = 0.0 ! ! D17 D(17,1,21,22) 164.3796 -DE/DX = 0.0 ! ! D18 D(17,1,21,23) -80.2119 -DE/DX = 0.0 ! ! D19 D(29,1,21,20) 157.3678 -DE/DX = 0.0 ! ! D20 D(29,1,21,22) -78.5831 -DE/DX = 0.0 ! ! D21 D(29,1,21,23) 36.8254 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) 174.1983 -DE/DX = 0.0 ! ! D23 D(1,2,3,16) -5.9664 -DE/DX = 0.0 ! ! D24 D(10,2,3,4) 1.8488 -DE/DX = 0.0 ! ! D25 D(10,2,3,16) -178.3159 -DE/DX = 0.0 ! ! D26 D(1,2,10,9) -174.6451 -DE/DX = 0.0 ! ! D27 D(1,2,10,11) 5.4998 -DE/DX = 0.0 ! ! D28 D(3,2,10,9) -1.9503 -DE/DX = 0.0 ! ! D29 D(3,2,10,11) 178.1947 -DE/DX = 0.0 ! ! D30 D(2,3,4,5) 179.1362 -DE/DX = 0.0 ! ! D31 D(2,3,4,9) -0.9832 -DE/DX = 0.0 ! ! D32 D(16,3,4,5) -0.6908 -DE/DX = 0.0 ! ! D33 D(16,3,4,9) 179.1898 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) 179.8433 -DE/DX = 0.0 ! ! D35 D(3,4,5,15) 0.0353 -DE/DX = 0.0 ! ! D36 D(9,4,5,6) -0.0237 -DE/DX = 0.0 ! ! D37 D(9,4,5,15) -179.8317 -DE/DX = 0.0 ! ! D38 D(3,4,9,8) -179.871 -DE/DX = 0.0 ! ! D39 D(3,4,9,10) -0.1735 -DE/DX = 0.0 ! ! D40 D(5,4,9,8) 0.0217 -DE/DX = 0.0 ! ! D41 D(5,4,9,10) 179.7192 -DE/DX = 0.0 ! ! D42 D(4,5,6,7) 0.0122 -DE/DX = 0.0 ! ! D43 D(4,5,6,14) -179.8807 -DE/DX = 0.0 ! ! D44 D(15,5,6,7) 179.8186 -DE/DX = 0.0 ! ! D45 D(15,5,6,14) -0.0743 -DE/DX = 0.0 ! ! D46 D(5,6,7,8) 0.0018 -DE/DX = 0.0 ! ! D47 D(5,6,7,13) -179.8969 -DE/DX = 0.0 ! ! D48 D(14,6,7,8) 179.8949 -DE/DX = 0.0 ! ! D49 D(14,6,7,13) -0.0038 -DE/DX = 0.0 ! ! D50 D(6,7,8,9) -0.0046 -DE/DX = 0.0 ! ! D51 D(6,7,8,12) -179.8175 -DE/DX = 0.0 ! ! D52 D(13,7,8,9) 179.8938 -DE/DX = 0.0 ! ! D53 D(13,7,8,12) 0.081 -DE/DX = 0.0 ! ! D54 D(7,8,9,4) -0.0068 -DE/DX = 0.0 ! ! D55 D(7,8,9,10) -179.6311 -DE/DX = 0.0 ! ! D56 D(12,8,9,4) 179.8076 -DE/DX = 0.0 ! ! D57 D(12,8,9,10) 0.1833 -DE/DX = 0.0 ! ! D58 D(4,9,10,2) 1.2572 -DE/DX = 0.0 ! ! D59 D(4,9,10,11) -178.8967 -DE/DX = 0.0 ! ! D60 D(8,9,10,2) -179.0799 -DE/DX = 0.0 ! ! D61 D(8,9,10,11) 0.7661 -DE/DX = 0.0 ! ! D62 D(1,17,18,19) -17.8462 -DE/DX = 0.0 ! ! D63 D(1,17,18,27) 174.9441 -DE/DX = 0.0 ! ! D64 D(28,17,18,19) 165.2165 -DE/DX = 0.0 ! ! D65 D(28,17,18,27) -1.9933 -DE/DX = 0.0 ! ! D66 D(17,18,19,20) 4.8791 -DE/DX = 0.0 ! ! D67 D(17,18,19,26) -173.9732 -DE/DX = 0.0 ! ! D68 D(27,18,19,20) 172.0906 -DE/DX = 0.0 ! ! D69 D(27,18,19,26) -6.7618 -DE/DX = 0.0 ! ! D70 D(18,19,20,21) 30.9558 -DE/DX = 0.0 ! ! D71 D(18,19,20,24) -90.2922 -DE/DX = 0.0 ! ! D72 D(18,19,20,25) 154.1998 -DE/DX = 0.0 ! ! D73 D(26,19,20,21) -150.2531 -DE/DX = 0.0 ! ! D74 D(26,19,20,24) 88.4989 -DE/DX = 0.0 ! ! D75 D(26,19,20,25) -27.0091 -DE/DX = 0.0 ! ! D76 D(19,20,21,1) -52.9895 -DE/DX = 0.0 ! ! D77 D(19,20,21,22) -176.1044 -DE/DX = 0.0 ! ! D78 D(19,20,21,23) 66.7093 -DE/DX = 0.0 ! ! D79 D(24,20,21,1) 65.9156 -DE/DX = 0.0 ! ! D80 D(24,20,21,22) -57.1993 -DE/DX = 0.0 ! ! D81 D(24,20,21,23) -174.3856 -DE/DX = 0.0 ! ! D82 D(25,20,21,1) -173.7953 -DE/DX = 0.0 ! ! D83 D(25,20,21,22) 63.0898 -DE/DX = 0.0 ! ! D84 D(25,20,21,23) -54.0965 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.511014 0.054941 -0.142549 2 7 0 -0.322941 -0.107981 1.295888 3 6 0 0.669846 0.514399 2.069974 4 6 0 0.366756 0.153645 3.483872 5 6 0 1.035498 0.486211 4.652726 6 6 0 0.508708 -0.001147 5.856112 7 6 0 -0.647241 -0.792410 5.872319 8 6 0 -1.315031 -1.122804 4.685664 9 6 0 -0.785424 -0.635326 3.500010 10 6 0 -1.258556 -0.800861 2.096717 11 8 0 -2.228755 -1.394378 1.675092 12 1 0 -2.212989 -1.732690 4.686899 13 1 0 -1.031753 -1.153606 6.821811 14 1 0 1.002594 0.239011 6.793264 15 1 0 1.928789 1.102449 4.628748 16 8 0 1.576077 1.197465 1.631696 17 6 0 -0.511753 1.555529 -0.495738 18 7 0 0.421023 1.966128 -1.437502 19 6 0 1.579081 1.302953 -1.870098 20 6 0 1.772650 -0.086860 -1.301344 21 6 0 0.437248 -0.784396 -1.018869 22 1 0 0.597704 -1.757805 -0.545436 23 1 0 -0.074397 -0.977502 -1.970058 24 1 0 2.351442 0.029499 -0.377627 25 1 0 2.383076 -0.650998 -2.011092 26 8 0 2.349846 1.854738 -2.628511 27 1 0 0.352490 2.941214 -1.716446 28 8 0 -1.320756 2.326238 -0.020250 29 1 0 -1.538765 -0.282974 -0.309982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.459800 0.000000 3 C 2.549664 1.404348 0.000000 4 C 3.732445 2.308984 1.490340 0.000000 5 C 5.056911 3.669712 2.608660 1.387096 0.000000 6 C 6.084975 4.636669 3.824474 2.381520 1.401129 7 C 6.075788 4.638679 4.230874 2.761864 2.440059 8 C 5.034398 3.674873 3.669060 2.429411 2.848683 9 C 3.717527 2.313037 2.341940 1.396516 2.429477 10 C 2.511080 1.413076 2.334385 2.340282 3.667754 11 O 2.890497 2.330394 3.493028 3.522036 4.801902 12 H 5.423644 4.208434 4.495380 3.414765 3.934127 13 H 7.087599 5.668472 5.315791 3.847932 3.415766 14 H 7.101436 5.665562 4.742998 3.371002 2.155016 15 H 5.460328 4.200403 2.911712 2.156598 1.085492 16 O 2.968039 2.328783 1.216520 2.445929 3.150354 17 C 1.541592 2.452109 3.010482 4.309797 5.481251 18 N 2.489625 3.510959 3.804184 5.244802 6.297508 19 C 2.985039 3.953719 4.119793 5.608532 6.596194 20 C 2.564768 3.337299 3.597704 4.993263 6.026836 21 C 1.540008 2.528542 3.358857 4.599953 5.842888 22 H 2.162781 2.638177 3.465326 4.465680 5.678746 23 H 2.143913 3.388840 4.370528 5.587437 6.872815 24 H 2.872206 3.157829 3.008927 4.343451 5.219650 25 H 3.516470 4.307379 4.576942 5.908267 6.893162 26 O 4.195688 5.137798 5.166688 6.647374 7.524413 27 H 3.399024 4.339119 4.508561 5.900343 6.860021 28 O 2.414421 2.941645 3.407975 4.454966 5.547462 29 H 1.094757 2.021798 3.343345 4.267900 5.643310 6 7 8 9 10 6 C 0.000000 7 C 1.400921 0.000000 8 C 2.440100 1.401161 0.000000 9 C 2.761916 2.381516 1.387045 0.000000 10 C 4.230345 3.824781 2.609499 1.490130 0.000000 11 O 5.188037 4.525513 3.157878 2.447384 1.212979 12 H 3.431171 2.177364 1.085491 2.156584 2.913468 13 H 2.152617 1.086208 2.155068 3.371002 4.743668 14 H 1.086210 2.152655 3.415831 3.847986 5.315232 15 H 2.177378 3.431164 3.934127 3.414801 4.493655 16 O 4.519031 5.185135 4.803007 3.525111 3.499241 17 C 6.618956 6.788470 5.887754 4.565167 3.582053 18 N 7.554778 7.885696 7.074500 5.709825 4.792485 19 C 7.908268 8.324186 7.565593 6.179472 5.311670 20 C 7.268706 7.603626 6.815514 5.467867 4.609211 21 C 6.919824 6.976006 5.977182 4.683740 3.547238 22 H 6.638795 6.608287 5.605907 4.420254 3.367850 23 H 7.908364 7.865449 6.771922 5.526689 4.239350 24 H 6.500470 6.980649 6.356709 5.031699 4.454656 25 H 8.113474 8.446951 7.664538 6.357035 5.491633 26 O 8.878228 9.394362 8.705989 7.320459 6.511570 27 H 8.125610 8.516383 7.764270 6.426345 5.580215 28 O 6.579916 6.700893 5.834514 4.631379 3.776792 29 H 6.503253 6.266992 5.070686 3.899707 2.477685 11 12 13 14 15 11 O 0.000000 12 H 3.030790 0.000000 13 H 5.289566 2.507689 0.000000 14 H 6.269391 4.320225 2.465515 0.000000 15 H 5.678327 5.019533 4.320199 2.507687 0.000000 16 O 4.603942 5.681293 6.266228 5.281033 3.019230 17 C 4.045065 6.369169 7.820252 7.560160 5.694021 18 N 5.291745 7.624143 8.947600 8.430105 6.310205 19 C 5.860340 8.160217 9.402150 8.747466 6.511336 20 C 5.155581 7.379237 8.659577 8.137682 6.050192 21 C 3.838889 6.362296 7.985646 7.899140 6.138441 22 H 3.612713 5.939526 7.569447 7.616281 6.060117 23 H 4.254663 7.032707 8.845592 8.912667 7.202998 24 H 5.217211 7.041930 8.042242 7.299656 5.137475 25 H 5.950592 8.194935 9.483346 8.956257 6.882472 26 O 7.073990 9.338326 10.478260 9.653782 7.308285 27 H 6.079697 8.332460 9.570033 8.952079 6.791705 28 O 4.188273 6.279190 7.681578 7.495228 5.802619 29 H 2.377356 5.246435 7.202606 7.562214 6.191476 16 17 18 19 20 16 O 0.000000 17 C 3.002202 0.000000 18 N 3.368229 1.387653 0.000000 19 C 3.503384 2.514805 1.402868 0.000000 20 C 3.207937 2.926591 2.461746 1.514111 0.000000 21 C 3.500029 2.578665 2.782247 2.526935 1.532856 22 H 3.798781 3.494502 3.833363 3.476502 2.178061 23 H 4.519643 2.963299 3.032163 2.818591 2.156850 24 H 2.450044 3.246629 2.932641 2.108482 1.096264 25 H 4.163888 3.942726 3.320844 2.117596 1.092983 26 O 4.379508 3.581479 2.269641 1.213975 2.421638 27 H 3.968360 2.038913 1.016513 2.052323 3.370222 28 O 3.520610 1.214318 2.274220 3.588608 4.127155 29 H 3.957784 2.114084 3.189127 3.830156 3.462186 21 22 23 24 25 21 C 0.000000 22 H 1.094262 0.000000 23 H 1.097191 1.757879 0.000000 24 H 2.176639 2.509624 3.071576 0.000000 25 H 2.188275 2.561391 2.479407 1.769826 0.000000 26 O 3.635108 4.523236 3.785776 2.897927 2.580896 27 H 3.791301 4.848935 3.950049 3.777079 4.136916 28 O 3.709968 4.542655 4.033591 4.346006 5.152257 29 H 2.158373 2.606735 2.320042 3.903323 4.290694 26 27 28 29 26 O 0.000000 27 H 2.449841 0.000000 28 O 4.527544 2.460697 0.000000 29 H 5.006664 3.993792 2.634285 0.000000 Stoichiometry C13H10N2O4 Framework group C1[X(C13H10N2O4)] Deg. of freedom 81 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 -1.237882 1.108242 0.094199 2 7 0 0.121467 0.579598 0.155201 3 6 0 0.484950 -0.769614 0.014848 4 6 0 1.975144 -0.789151 0.007512 5 6 0 2.853131 -1.858597 -0.089751 6 6 0 4.223910 -1.569038 -0.072899 7 6 0 4.683782 -0.250419 0.038189 8 6 0 3.788239 0.822732 0.136177 9 6 0 2.433575 0.525300 0.118487 10 6 0 1.250650 1.428158 0.196102 11 8 0 1.207892 2.637439 0.280535 12 1 0 4.133549 1.848439 0.219710 13 1 0 5.752865 -0.058491 0.046695 14 1 0 4.943496 -2.379146 -0.148873 15 1 0 2.485735 -2.876176 -0.178338 16 8 0 -0.293213 -1.700332 -0.075426 17 6 0 -1.949488 0.557726 -1.157622 18 7 0 -3.139978 -0.121114 -0.939700 19 6 0 -3.626796 -0.674459 0.253974 20 6 0 -2.780469 -0.401573 1.479451 21 6 0 -2.054767 0.945616 1.389527 22 1 0 -1.396391 1.092691 2.251107 23 1 0 -2.795702 1.754344 1.417871 24 1 0 -2.060362 -1.224822 1.553620 25 1 0 -3.437821 -0.451089 2.351259 26 8 0 -4.645409 -1.334863 0.248476 27 1 0 -3.634633 -0.406219 -1.780730 28 8 0 -1.523291 0.755981 -2.277274 29 1 0 -1.092868 2.175746 -0.100474 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8852861 0.2403110 0.2190926 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16189 -19.16127 -19.14262 -19.13771 -14.40080 Alpha occ. eigenvalues -- -14.38809 -10.32591 -10.32430 -10.31699 -10.31085 Alpha occ. eigenvalues -- -10.26055 -10.22894 -10.22863 -10.22828 -10.22801 Alpha occ. eigenvalues -- -10.22719 -10.22668 -10.21634 -10.20786 -1.08570 Alpha occ. eigenvalues -- -1.06784 -1.06520 -1.05013 -0.97531 -0.93816 Alpha occ. eigenvalues -- -0.89408 -0.83502 -0.79512 -0.78510 -0.74642 Alpha occ. eigenvalues -- -0.68424 -0.67503 -0.65770 -0.63804 -0.62458 Alpha occ. eigenvalues -- -0.59701 -0.56440 -0.53642 -0.52280 -0.50096 Alpha occ. eigenvalues -- -0.49880 -0.49151 -0.47275 -0.46873 -0.46509 Alpha occ. eigenvalues -- -0.46354 -0.45365 -0.44844 -0.44360 -0.43392 Alpha occ. eigenvalues -- -0.42872 -0.40966 -0.39900 -0.39755 -0.39127 Alpha occ. eigenvalues -- -0.38857 -0.38416 -0.37054 -0.36341 -0.30297 Alpha occ. eigenvalues -- -0.29972 -0.28998 -0.28621 -0.28566 -0.28023 Alpha occ. eigenvalues -- -0.27487 -0.26133 Alpha virt. eigenvalues -- -0.09233 -0.05019 -0.03142 0.01962 0.02867 Alpha virt. eigenvalues -- 0.06079 0.07929 0.08437 0.10227 0.12132 Alpha virt. eigenvalues -- 0.12489 0.13842 0.14575 0.15480 0.15555 Alpha virt. eigenvalues -- 0.16282 0.16788 0.18057 0.18816 0.19255 Alpha virt. eigenvalues -- 0.20853 0.22079 0.23144 0.23687 0.24015 Alpha virt. eigenvalues -- 0.24330 0.28942 0.29173 0.30088 0.31454 Alpha virt. eigenvalues -- 0.32803 0.34754 0.35441 0.38989 0.39880 Alpha virt. eigenvalues -- 0.42442 0.47143 0.47382 0.48551 0.49896 Alpha virt. eigenvalues -- 0.50586 0.50918 0.51783 0.52526 0.54035 Alpha virt. eigenvalues -- 0.54546 0.54629 0.55559 0.56816 0.58032 Alpha virt. eigenvalues -- 0.58115 0.58386 0.58578 0.60762 0.62153 Alpha virt. eigenvalues -- 0.62488 0.63103 0.64201 0.65371 0.66419 Alpha virt. eigenvalues -- 0.66937 0.67950 0.68914 0.69984 0.71388 Alpha virt. eigenvalues -- 0.71700 0.73817 0.74727 0.77815 0.78501 Alpha virt. eigenvalues -- 0.78923 0.80154 0.80386 0.81257 0.81691 Alpha virt. eigenvalues -- 0.82817 0.85127 0.85525 0.85988 0.86653 Alpha virt. eigenvalues -- 0.87183 0.87553 0.88043 0.88845 0.91675 Alpha virt. eigenvalues -- 0.92035 0.93010 0.93888 0.94982 0.96398 Alpha virt. eigenvalues -- 0.98325 0.98853 1.01117 1.01831 1.02634 Alpha virt. eigenvalues -- 1.05011 1.07015 1.07893 1.09411 1.09826 Alpha virt. eigenvalues -- 1.11391 1.13474 1.14815 1.15172 1.16720 Alpha virt. eigenvalues -- 1.17465 1.19114 1.21797 1.24008 1.26565 Alpha virt. eigenvalues -- 1.27747 1.30411 1.31091 1.32372 1.35880 Alpha virt. eigenvalues -- 1.37619 1.38732 1.39849 1.40843 1.41686 Alpha virt. eigenvalues -- 1.42296 1.44730 1.45541 1.46148 1.46921 Alpha virt. eigenvalues -- 1.50388 1.51262 1.54277 1.56282 1.59249 Alpha virt. eigenvalues -- 1.63392 1.67224 1.67709 1.72076 1.72672 Alpha virt. eigenvalues -- 1.73617 1.74231 1.74811 1.75037 1.77114 Alpha virt. eigenvalues -- 1.78063 1.79223 1.79462 1.80452 1.81669 Alpha virt. eigenvalues -- 1.82121 1.82707 1.83512 1.86128 1.86670 Alpha virt. eigenvalues -- 1.88000 1.89193 1.89636 1.90817 1.92196 Alpha virt. eigenvalues -- 1.93043 1.95034 1.95675 1.97518 2.00128 Alpha virt. eigenvalues -- 2.02005 2.03872 2.04387 2.06210 2.07403 Alpha virt. eigenvalues -- 2.09873 2.10634 2.11427 2.12458 2.14383 Alpha virt. eigenvalues -- 2.14527 2.16514 2.18741 2.21185 2.23600 Alpha virt. eigenvalues -- 2.25175 2.26228 2.26705 2.27308 2.29861 Alpha virt. eigenvalues -- 2.31886 2.34369 2.39011 2.40915 2.43856 Alpha virt. eigenvalues -- 2.46300 2.48099 2.49559 2.50120 2.51400 Alpha virt. eigenvalues -- 2.54861 2.56451 2.56942 2.58262 2.61853 Alpha virt. eigenvalues -- 2.62818 2.63417 2.64876 2.67357 2.67859 Alpha virt. eigenvalues -- 2.69294 2.70692 2.74566 2.74873 2.75569 Alpha virt. eigenvalues -- 2.80714 2.87406 2.92539 2.94415 2.96424 Alpha virt. eigenvalues -- 2.97580 2.98096 3.03504 3.08469 3.13586 Alpha virt. eigenvalues -- 3.16382 3.17850 3.25413 3.44121 3.93472 Alpha virt. eigenvalues -- 3.99133 4.01392 4.05016 4.06466 4.08022 Alpha virt. eigenvalues -- 4.12428 4.17745 4.22470 4.26785 4.32422 Alpha virt. eigenvalues -- 4.37737 4.39326 4.43208 4.61643 4.65332 Alpha virt. eigenvalues -- 4.68390 4.79671 4.90131 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.192129 0.226370 -0.026989 0.005333 -0.000121 0.000003 2 N 0.226370 7.413667 0.203100 -0.097503 0.007994 -0.000139 3 C -0.026989 0.203100 4.509127 0.280904 -0.071115 0.007041 4 C 0.005333 -0.097503 0.280904 5.014795 0.498703 -0.008727 5 C -0.000121 0.007994 -0.071115 0.498703 5.062354 0.479464 6 C 0.000003 -0.000139 0.007041 -0.008727 0.479464 4.895109 7 C 0.000001 -0.000144 -0.000287 -0.038218 -0.022683 0.530082 8 C -0.000139 0.007804 0.011683 -0.058702 -0.056501 -0.022528 9 C 0.007150 -0.096685 -0.015442 0.463393 -0.057229 -0.038585 10 C -0.018899 0.196127 -0.065567 -0.009594 0.011374 -0.000320 11 O 0.001712 -0.095145 0.000161 0.003530 -0.000069 -0.000001 12 H -0.000002 0.000257 -0.000197 0.004892 0.000453 0.003781 13 H 0.000000 0.000001 0.000012 0.001041 0.003946 -0.038232 14 H 0.000000 0.000001 -0.000137 0.002327 -0.038197 0.362685 15 H -0.000003 0.000255 -0.004828 -0.035157 0.357139 -0.042336 16 O 0.006483 -0.091672 0.558811 -0.072329 0.002637 0.000190 17 C 0.292110 -0.043877 0.002392 -0.000144 0.000001 0.000000 18 N -0.103027 0.001224 -0.000247 -0.000031 0.000000 0.000000 19 C -0.005698 0.000186 -0.000114 0.000005 0.000000 0.000000 20 C -0.035901 -0.001716 0.001843 -0.000023 0.000001 0.000000 21 C 0.296349 -0.045196 -0.001009 -0.000317 0.000002 0.000000 22 H -0.026736 -0.002456 0.000147 -0.000125 0.000000 0.000000 23 H -0.034162 0.004388 -0.000028 0.000007 0.000000 0.000000 24 H -0.003766 0.000400 0.002213 0.000233 -0.000005 0.000000 25 H 0.004285 -0.000126 -0.000019 0.000001 0.000000 0.000000 26 O 0.000022 0.000000 0.000002 0.000000 0.000000 0.000000 27 H 0.006448 -0.000120 -0.000026 0.000000 0.000000 0.000000 28 O -0.082395 0.001132 0.002139 -0.000160 0.000001 0.000000 29 H 0.366450 -0.044271 0.003503 -0.000241 0.000006 0.000000 7 8 9 10 11 12 1 C 0.000001 -0.000139 0.007150 -0.018899 0.001712 -0.000002 2 N -0.000144 0.007804 -0.096685 0.196127 -0.095145 0.000257 3 C -0.000287 0.011683 -0.015442 -0.065567 0.000161 -0.000197 4 C -0.038218 -0.058702 0.463393 -0.009594 0.003530 0.004892 5 C -0.022683 -0.056501 -0.057229 0.011374 -0.000069 0.000453 6 C 0.530082 -0.022528 -0.038585 -0.000320 -0.000001 0.003781 7 C 4.894718 0.480296 -0.008886 0.006917 0.000182 -0.042217 8 C 0.480296 5.064319 0.499681 -0.073240 0.002338 0.356428 9 C -0.008886 0.499681 5.023665 0.270133 -0.074459 -0.034816 10 C 0.006917 -0.073240 0.270133 4.502982 0.593535 -0.004543 11 O 0.000182 0.002338 -0.074459 0.593535 8.020028 0.004072 12 H -0.042217 0.356428 -0.034816 -0.004543 0.004072 0.545774 13 H 0.362611 -0.038208 0.002326 -0.000136 0.000001 -0.003859 14 H -0.038298 0.003950 0.001034 0.000012 0.000000 -0.000142 15 H 0.003803 0.000422 0.004866 -0.000184 0.000000 0.000017 16 O -0.000001 -0.000070 0.003183 0.000591 -0.000019 0.000000 17 C 0.000000 0.000002 -0.000183 0.002132 -0.000087 0.000000 18 N 0.000000 0.000000 0.000004 -0.000051 -0.000003 0.000000 19 C 0.000000 0.000000 0.000001 -0.000014 0.000000 0.000000 20 C 0.000000 0.000000 0.000012 -0.000066 -0.000001 0.000000 21 C 0.000000 0.000004 -0.000260 -0.000086 -0.000167 0.000000 22 H 0.000000 0.000000 -0.000019 0.001390 0.000269 0.000000 23 H 0.000000 0.000000 0.000001 0.000012 -0.000021 0.000000 24 H 0.000000 0.000000 -0.000017 0.000001 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000002 0.000000 0.000000 26 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000001 0.000000 0.000000 28 O 0.000000 0.000000 -0.000064 0.001392 -0.000021 0.000000 29 H 0.000000 -0.000026 0.001497 -0.000381 0.018559 -0.000003 13 14 15 16 17 18 1 C 0.000000 0.000000 -0.000003 0.006483 0.292110 -0.103027 2 N 0.000001 0.000001 0.000255 -0.091672 -0.043877 0.001224 3 C 0.000012 -0.000137 -0.004828 0.558811 0.002392 -0.000247 4 C 0.001041 0.002327 -0.035157 -0.072329 -0.000144 -0.000031 5 C 0.003946 -0.038197 0.357139 0.002637 0.000001 0.000000 6 C -0.038232 0.362685 -0.042336 0.000190 0.000000 0.000000 7 C 0.362611 -0.038298 0.003803 -0.000001 0.000000 0.000000 8 C -0.038208 0.003950 0.000422 -0.000070 0.000002 0.000000 9 C 0.002326 0.001034 0.004866 0.003183 -0.000183 0.000004 10 C -0.000136 0.000012 -0.000184 0.000591 0.002132 -0.000051 11 O 0.000001 0.000000 0.000000 -0.000019 -0.000087 -0.000003 12 H -0.003859 -0.000142 0.000017 0.000000 0.000000 0.000000 13 H 0.563033 -0.004989 -0.000142 0.000000 0.000000 0.000000 14 H -0.004989 0.562934 -0.003857 0.000001 0.000000 0.000000 15 H -0.000142 -0.003857 0.545592 0.004060 -0.000001 0.000000 16 O 0.000000 0.000001 0.004060 8.072497 0.008729 -0.002264 17 C 0.000000 0.000000 -0.000001 0.008729 4.394724 0.213338 18 N 0.000000 0.000000 0.000000 -0.002264 0.213338 7.323451 19 C 0.000000 0.000000 0.000000 0.000965 0.000103 0.215000 20 C 0.000000 0.000000 0.000000 -0.005482 -0.005993 -0.120705 21 C 0.000000 0.000000 0.000000 -0.001334 -0.034276 0.014890 22 H 0.000000 0.000000 0.000000 -0.000091 0.003032 -0.000243 23 H 0.000000 0.000000 0.000000 -0.000002 0.001110 0.000387 24 H 0.000000 0.000000 -0.000002 0.012669 0.000690 -0.000159 25 H 0.000000 0.000000 0.000000 0.000205 0.000203 0.004437 26 O 0.000000 0.000000 0.000000 -0.000010 0.001363 -0.088171 27 H 0.000000 0.000000 0.000000 0.000026 -0.011484 0.264919 28 O 0.000000 0.000000 0.000000 -0.001158 0.590810 -0.086537 29 H 0.000000 0.000000 0.000000 0.000003 -0.029268 0.002675 19 20 21 22 23 24 1 C -0.005698 -0.035901 0.296349 -0.026736 -0.034162 -0.003766 2 N 0.000186 -0.001716 -0.045196 -0.002456 0.004388 0.000400 3 C -0.000114 0.001843 -0.001009 0.000147 -0.000028 0.002213 4 C 0.000005 -0.000023 -0.000317 -0.000125 0.000007 0.000233 5 C 0.000000 0.000001 0.000002 0.000000 0.000000 -0.000005 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000004 0.000000 0.000000 0.000000 9 C 0.000001 0.000012 -0.000260 -0.000019 0.000001 -0.000017 10 C -0.000014 -0.000066 -0.000086 0.001390 0.000012 0.000001 11 O 0.000000 -0.000001 -0.000167 0.000269 -0.000021 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 0.000000 0.000000 -0.000002 16 O 0.000965 -0.005482 -0.001334 -0.000091 -0.000002 0.012669 17 C 0.000103 -0.005993 -0.034276 0.003032 0.001110 0.000690 18 N 0.215000 -0.120705 0.014890 -0.000243 0.000387 -0.000159 19 C 4.311127 0.345052 -0.029643 0.003006 -0.002304 -0.023779 20 C 0.345052 5.316843 0.307071 -0.026459 -0.042116 0.352667 21 C -0.029643 0.307071 5.143858 0.361182 0.370895 -0.031121 22 H 0.003006 -0.026459 0.361182 0.556344 -0.028804 -0.004253 23 H -0.002304 -0.042116 0.370895 -0.028804 0.569619 0.004729 24 H -0.023779 0.352667 -0.031121 -0.004253 0.004729 0.500731 25 H -0.026706 0.353983 -0.028834 -0.002217 -0.004053 -0.020531 26 O 0.613321 -0.075500 0.002086 -0.000062 0.000130 -0.000138 27 H -0.009238 0.007182 -0.000823 0.000026 -0.000067 -0.000248 28 O 0.001429 -0.000231 0.003688 -0.000064 -0.000036 0.000011 29 H 0.000115 0.003941 -0.035071 -0.000486 -0.004520 -0.000041 25 26 27 28 29 1 C 0.004285 0.000022 0.006448 -0.082395 0.366450 2 N -0.000126 0.000000 -0.000120 0.001132 -0.044271 3 C -0.000019 0.000002 -0.000026 0.002139 0.003503 4 C 0.000001 0.000000 0.000000 -0.000160 -0.000241 5 C 0.000000 0.000000 0.000000 0.000001 0.000006 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 -0.000026 9 C 0.000000 0.000000 0.000000 -0.000064 0.001497 10 C 0.000002 0.000000 0.000001 0.001392 -0.000381 11 O 0.000000 0.000000 0.000000 -0.000021 0.018559 12 H 0.000000 0.000000 0.000000 0.000000 -0.000003 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000205 -0.000010 0.000026 -0.001158 0.000003 17 C 0.000203 0.001363 -0.011484 0.590810 -0.029268 18 N 0.004437 -0.088171 0.264919 -0.086537 0.002675 19 C -0.026706 0.613321 -0.009238 0.001429 0.000115 20 C 0.353983 -0.075500 0.007182 -0.000231 0.003941 21 C -0.028834 0.002086 -0.000823 0.003688 -0.035071 22 H -0.002217 -0.000062 0.000026 -0.000064 -0.000486 23 H -0.004053 0.000130 -0.000067 -0.000036 -0.004520 24 H -0.020531 -0.000138 -0.000248 0.000011 -0.000041 25 H 0.537757 0.002250 -0.000135 0.000002 -0.000105 26 O 0.002250 8.007315 0.006349 -0.000023 0.000003 27 H -0.000135 0.006349 0.381630 0.005379 -0.000148 28 O 0.000002 -0.000023 0.005379 8.034976 -0.000252 29 H -0.000105 0.000003 -0.000148 -0.000252 0.504828 Mulliken charges: 1 1 C -0.067006 2 N -0.543860 3 C 0.602930 4 C 0.046107 5 C -0.178157 6 C -0.127486 7 C -0.127875 8 C -0.177511 9 C 0.049699 10 C 0.586481 11 O -0.474395 12 H 0.170106 13 H 0.152596 14 H 0.152675 15 H 0.170355 16 O -0.496619 17 C 0.614574 18 N -0.638886 19 C 0.607186 20 C -0.374402 21 C -0.291887 22 H 0.166620 23 H 0.164837 24 H 0.209717 25 H 0.179600 26 O -0.468938 27 H 0.350328 28 O -0.470019 29 H 0.213231 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.146225 2 N -0.543860 3 C 0.602930 4 C 0.046107 5 C -0.007802 6 C 0.025190 7 C 0.024720 8 C -0.007406 9 C 0.049699 10 C 0.586481 11 O -0.474395 16 O -0.496619 17 C 0.614574 18 N -0.288557 19 C 0.607186 20 C 0.014915 21 C 0.039570 26 O -0.468938 28 O -0.470019 Electronic spatial extent (au): = 4981.5793 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.4061 Y= -0.1055 Z= 2.2780 Tot= 4.9612 Quadrupole moment (field-independent basis, Debye-Ang): XX= -97.8587 YY= -112.7965 ZZ= -108.9684 XY= -14.4530 XZ= -0.9934 YZ= 2.9533 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.6825 YY= -6.2553 ZZ= -2.4272 XY= -14.4530 XZ= -0.9934 YZ= 2.9533 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 151.0155 YYY= -21.2026 ZZZ= 12.1956 XYY= 10.1019 XXY= 29.3002 XXZ= -16.2975 XZZ= -25.1581 YZZ= -6.0597 YYZ= -4.5415 XYZ= -7.0353 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4856.1422 YYYY= -1066.6656 ZZZZ= -572.7528 XXXY= -217.4934 XXXZ= 91.6301 YYYX= -66.1839 YYYZ= -7.5778 ZZZX= -4.2362 ZZZY= 17.0513 XXYY= -973.1806 XXZZ= -892.7361 YYZZ= -266.6287 XXYZ= 36.1384 YYXZ= -1.2049 ZZXY= 33.0129 N-N= 1.404610028579D+03 E-N=-4.934503400395D+03 KE= 9.035749809953D+02 B after Tr= -0.298744 -0.019392 0.036421 Rot= 0.998988 -0.000608 -0.028913 0.034447 Ang= -5.16 deg. Final structure in terms of initial Z-matrix: C N,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,7,B7,6,A6,5,D5,0 C,4,B8,5,A7,6,D6,0 C,2,B9,3,A8,4,D7,0 O,10,B10,2,A9,3,D8,0 H,8,B11,9,A10,4,D9,0 H,7,B12,6,A11,5,D10,0 H,6,B13,7,A12,8,D11,0 H,5,B14,6,A13,7,D12,0 O,3,B15,4,A14,5,D13,0 C,1,B16,2,A15,3,D14,0 N,17,B17,1,A16,2,D15,0 C,18,B18,17,A17,1,D16,0 C,19,B19,18,A18,17,D17,0 C,1,B20,2,A19,3,D18,0 H,21,B21,1,A20,2,D19,0 H,21,B22,1,A21,2,D20,0 H,20,B23,21,A22,1,D21,0 H,20,B24,21,A23,1,D22,0 O,19,B25,20,A24,21,D23,0 H,18,B26,17,A25,1,D24,0 O,17,B27,1,A26,2,D25,0 H,1,B28,2,A27,3,D26,0 Variables: B1=1.45979952 B2=1.40434784 B3=1.49033995 B4=1.38709595 B5=1.40112926 B6=1.40092066 B7=1.40116139 B8=1.39651617 B9=1.41307555 B10=1.21297867 B11=1.08549125 B12=1.08620783 B13=1.08621003 B14=1.08549226 B15=1.21652021 B16=1.5415925 B17=1.38765284 B18=1.40286813 B19=1.51411063 B20=1.54000785 B21=1.09426208 B22=1.09719138 B23=1.09626359 B24=1.09298327 B25=1.21397499 B26=1.01651328 B27=1.21431792 B28=1.09475666 A1=125.78582268 A2=105.77664379 A3=130.04266767 A4=117.32766251 A5=121.10629752 A6=121.10736986 A7=121.56589168 A8=111.9004399 A9=124.92621964 A10=120.95029486 A11=119.34221782 A12=119.34556841 A13=121.72487443 A14=128.99151735 A15=109.53927241 A16=116.30766824 A17=128.63051391 A18=115.06340928 A19=114.86940124 A20=109.20347692 A21=107.58380133 A22=110.66990561 A23=111.79852823 A24=124.80029915 A25=115.13507251 A26=121.89815657 A27=103.72152623 D1=174.19826096 D2=179.13619597 D3=179.8433176 D4=0.01219839 D5=0.0017976 D6=-0.02370343 D7=1.84878026 D8=178.19466305 D9=179.80756942 D10=-179.89687997 D11=179.89489604 D12=179.81857832 D13=-0.69077159 D14=-49.12004669 D15=123.55353815 D16=-17.84618145 D17=4.87907819 D18=80.14093981 D19=37.15964642 D20=152.56816687 D21=65.91557384 D22=-173.79529129 D23=-150.25307154 D24=174.94405975 D25=-59.51501437 D26=-161.21062537 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C13H10N2O4\BESSELMAN\20-May- 2019\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C13H10O4N2\\0,1\ C,-0.4105266657,0.0418265211,-0.1517823418\N,-0.2224538079,-0.12109549 47,1.2866541917\C,0.7703335857,0.5012845218,2.0607402001\C,0.467244138 9,0.1405312419,3.474638012\C,1.1359856014,0.4730964619,4.643492324\C,0 .6091961077,-0.0142607139,5.8468787977\C,-0.5467529075,-0.8055241993,5 .8630857652\C,-1.2145431185,-1.1359177258,4.6764309703\C,-0.6849368056 ,-0.6484402635,3.4907768083\C,-1.1580679136,-0.8139747629,2.0874831776 \O,-2.1282670417,-1.4074925125,1.6658582549\H,-2.1125011808,-1.7458038 129,4.6776659469\H,-0.9312652001,-1.1667205391,6.812577708\H,1.1030812 124,0.2258968901,6.784030903\H,2.0292766382,1.0893347512,4.6195142235\ O,1.6765647436,1.1843505208,1.6224624881\C,-0.4112649668,1.5424144599, -0.5049717062\N,0.5215104499,1.9530136539,-1.4467353329\C,1.6795687845 ,1.2898391103,-1.8793314457\C,1.8731375989,-0.0999743907,-1.3105779373 \C,0.5377351773,-0.7975101831,-1.0281028075\H,0.6981916838,-1.77091888 78,-0.5546699138\H,0.0260909403,-0.9906161601,-1.9792911064\H,2.451930 1028,0.0163848456,-0.3868606504\H,2.4835637339,-0.6641117165,-2.020325 3778\O,2.4503336192,1.8416240661,-2.6377443995\H,0.4529778319,2.928099 544,-1.7256798525\O,-1.2202684998,2.3131235003,-0.0294836635\H,-1.4382 776931,-0.296087844,-0.3192154855\\Version=EM64L-G09RevD.01\State=1-A\ HF=-911.8706829\RMSD=6.748e-09\RMSF=1.021e-05\Dipole=0.1087639,-1.1914 011,1.5422747\Quadrupole=-8.9791097,-2.8676517,11.8467614,-2.8231014,5 .0022145,2.5533112\PG=C01 [X(C13H10N2O4)]\\@ IT IS THE GODS' CUSTOM TO BRING LOW ALL THINGS OF SURPASSING GREATNESS. -- HERODOTUS IT IS THE LOFTY PINE THAT BY THE STORM IS OFTENER TOSSED; TOWERS FALL WITH HEAVIER CRASH WHICH HIGHER SOAR. -- HORACE THE BIGGER THEY COME, THE HARDER THEY FALL. -- BOB FITZSIMONS HEAVYWEIGHT CHAMPION, 1897-1899 Job cpu time: 0 days 1 hours 52 minutes 26.9 seconds. File lengths (MBytes): RWF= 60 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 09 at Mon May 20 07:06:19 2019. 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-13362/379056/Gau-5613.chk" ---------- C13H10O4N2 ---------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.5110143175,0.0549407243,-0.1425488396 N,0,-0.3229414596,-0.1079812914,1.2958876939 C,0,0.6698459339,0.514398725,2.0699737023 C,0,0.3667564872,0.1536454451,3.4838715142 C,0,1.0354979497,0.4862106652,4.6527258262 C,0,0.5087084559,-0.0011465107,5.8561122999 C,0,-0.6472405592,-0.792409996,5.8723192675 C,0,-1.3150307702,-1.1228035226,4.6856644725 C,0,-0.7854244573,-0.6353260602,3.5000103106 C,0,-1.2585555653,-0.8008605596,2.0967166798 O,0,-2.2287546934,-1.3943783093,1.6750917571 H,0,-2.2129888325,-1.7326896096,4.6868994492 H,0,-1.0317528519,-1.1536063358,6.8218112102 H,0,1.0025935607,0.2390110934,6.7932644053 H,0,1.9287889865,1.1024489545,4.6287477257 O,0,1.5760770919,1.1974647241,1.6316959904 C,0,-0.5117526185,1.5555286631,-0.495738204 N,0,0.4210227982,1.9661278572,-1.4375018307 C,0,1.5790811328,1.3029533135,-1.8700979435 C,0,1.7726499471,-0.0868601874,-1.301344435 C,0,0.4372475256,-0.7843959798,-1.0188693052 H,0,0.5977040321,-1.7578046845,-0.5454364116 H,0,-0.0743967115,-0.9775019568,-1.9700576042 H,0,2.3514424511,0.0294990489,-0.3776271481 H,0,2.3830760822,-0.6509975132,-2.0110918756 O,0,2.3498459674,1.8547382694,-2.6285108973 H,0,0.3524901802,2.9412137473,-1.7164463503 O,0,-1.3207561515,2.3262377035,-0.0202501613 H,0,-1.5387653448,-0.2829736407,-0.3099819832 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.5416 calculate D2E/DX2 analytically ! ! R3 R(1,21) 1.54 calculate D2E/DX2 analytically ! ! R4 R(1,29) 1.0948 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4043 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.4131 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4903 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.2165 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3871 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.3965 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4011 calculate D2E/DX2 analytically ! ! R12 R(5,15) 1.0855 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.4009 calculate D2E/DX2 analytically ! ! R14 R(6,14) 1.0862 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.4012 calculate D2E/DX2 analytically ! ! R16 R(7,13) 1.0862 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.387 calculate D2E/DX2 analytically ! ! R18 R(8,12) 1.0855 calculate D2E/DX2 analytically ! ! R19 R(9,10) 1.4901 calculate D2E/DX2 analytically ! ! R20 R(10,11) 1.213 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.3877 calculate D2E/DX2 analytically ! ! R22 R(17,28) 1.2143 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.4029 calculate D2E/DX2 analytically ! ! R24 R(18,27) 1.0165 calculate D2E/DX2 analytically ! ! R25 R(19,20) 1.5141 calculate D2E/DX2 analytically ! ! R26 R(19,26) 1.214 calculate D2E/DX2 analytically ! ! R27 R(20,21) 1.5329 calculate D2E/DX2 analytically ! ! R28 R(20,24) 1.0963 calculate D2E/DX2 analytically ! ! R29 R(20,25) 1.093 calculate D2E/DX2 analytically ! ! R30 R(21,22) 1.0943 calculate D2E/DX2 analytically ! ! R31 R(21,23) 1.0972 calculate D2E/DX2 analytically ! ! A1 A(2,1,17) 109.5393 calculate D2E/DX2 analytically ! ! A2 A(2,1,21) 114.8694 calculate D2E/DX2 analytically ! ! A3 A(2,1,29) 103.7215 calculate D2E/DX2 analytically ! ! A4 A(17,1,21) 113.6062 calculate D2E/DX2 analytically ! ! A5 A(17,1,29) 105.365 calculate D2E/DX2 analytically ! ! A6 A(21,1,29) 108.8327 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 125.7858 calculate D2E/DX2 analytically ! ! A8 A(1,2,10) 121.8607 calculate D2E/DX2 analytically ! ! A9 A(3,2,10) 111.9004 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 105.7766 calculate D2E/DX2 analytically ! ! A11 A(2,3,16) 125.2316 calculate D2E/DX2 analytically ! ! A12 A(4,3,16) 128.9915 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 130.0427 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 108.3913 calculate D2E/DX2 analytically ! ! A15 A(5,4,9) 121.5659 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 117.3277 calculate D2E/DX2 analytically ! ! A17 A(4,5,15) 120.9472 calculate D2E/DX2 analytically ! ! A18 A(6,5,15) 121.7249 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 121.1063 calculate D2E/DX2 analytically ! ! A20 A(5,6,14) 119.548 calculate D2E/DX2 analytically ! ! A21 A(7,6,14) 119.3456 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 121.1074 calculate D2E/DX2 analytically ! ! A23 A(6,7,13) 119.3422 calculate D2E/DX2 analytically ! ! A24 A(8,7,13) 119.5503 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 117.3287 calculate D2E/DX2 analytically ! ! A26 A(7,8,12) 121.7208 calculate D2E/DX2 analytically ! ! A27 A(9,8,12) 120.9503 calculate D2E/DX2 analytically ! ! A28 A(4,9,8) 121.5641 calculate D2E/DX2 analytically ! ! A29 A(4,9,10) 108.2905 calculate D2E/DX2 analytically ! ! A30 A(8,9,10) 130.1446 calculate D2E/DX2 analytically ! ! A31 A(2,10,9) 105.6051 calculate D2E/DX2 analytically ! ! A32 A(2,10,11) 124.9262 calculate D2E/DX2 analytically ! ! A33 A(9,10,11) 129.4685 calculate D2E/DX2 analytically ! ! A34 A(1,17,18) 116.3077 calculate D2E/DX2 analytically ! ! A35 A(1,17,28) 121.8982 calculate D2E/DX2 analytically ! ! A36 A(18,17,28) 121.7206 calculate D2E/DX2 analytically ! ! A37 A(17,18,19) 128.6305 calculate D2E/DX2 analytically ! ! A38 A(17,18,27) 115.1351 calculate D2E/DX2 analytically ! ! A39 A(19,18,27) 115.1188 calculate D2E/DX2 analytically ! ! A40 A(18,19,20) 115.0634 calculate D2E/DX2 analytically ! ! A41 A(18,19,26) 120.1253 calculate D2E/DX2 analytically ! ! A42 A(20,19,26) 124.8003 calculate D2E/DX2 analytically ! ! A43 A(19,20,21) 112.0581 calculate D2E/DX2 analytically ! ! A44 A(19,20,24) 106.6534 calculate D2E/DX2 analytically ! ! A45 A(19,20,25) 107.5325 calculate D2E/DX2 analytically ! ! A46 A(21,20,24) 110.6699 calculate D2E/DX2 analytically ! ! A47 A(21,20,25) 111.7985 calculate D2E/DX2 analytically ! ! A48 A(24,20,25) 107.8831 calculate D2E/DX2 analytically ! ! A49 A(1,21,20) 113.1588 calculate D2E/DX2 analytically ! ! A50 A(1,21,22) 109.2035 calculate D2E/DX2 analytically ! ! A51 A(1,21,23) 107.5838 calculate D2E/DX2 analytically ! ! A52 A(20,21,22) 110.9027 calculate D2E/DX2 analytically ! ! A53 A(20,21,23) 109.0616 calculate D2E/DX2 analytically ! ! A54 A(22,21,23) 106.6721 calculate D2E/DX2 analytically ! ! D1 D(17,1,2,3) -49.12 calculate D2E/DX2 analytically ! ! D2 D(17,1,2,10) 122.5175 calculate D2E/DX2 analytically ! ! D3 D(21,1,2,3) 80.1409 calculate D2E/DX2 analytically ! ! D4 D(21,1,2,10) -108.2215 calculate D2E/DX2 analytically ! ! D5 D(29,1,2,3) -161.2106 calculate D2E/DX2 analytically ! ! D6 D(29,1,2,10) 10.4269 calculate D2E/DX2 analytically ! ! D7 D(2,1,17,18) 123.5535 calculate D2E/DX2 analytically ! ! D8 D(2,1,17,28) -59.515 calculate D2E/DX2 analytically ! ! D9 D(21,1,17,18) -6.3948 calculate D2E/DX2 analytically ! ! D10 D(21,1,17,28) 170.5367 calculate D2E/DX2 analytically ! ! D11 D(29,1,17,18) -125.4355 calculate D2E/DX2 analytically ! ! D12 D(29,1,17,28) 51.496 calculate D2E/DX2 analytically ! ! D13 D(2,1,21,20) -86.8895 calculate D2E/DX2 analytically ! ! D14 D(2,1,21,22) 37.1596 calculate D2E/DX2 analytically ! ! D15 D(2,1,21,23) 152.5682 calculate D2E/DX2 analytically ! ! D16 D(17,1,21,20) 40.3304 calculate D2E/DX2 analytically ! ! D17 D(17,1,21,22) 164.3796 calculate D2E/DX2 analytically ! ! D18 D(17,1,21,23) -80.2119 calculate D2E/DX2 analytically ! ! D19 D(29,1,21,20) 157.3678 calculate D2E/DX2 analytically ! ! D20 D(29,1,21,22) -78.5831 calculate D2E/DX2 analytically ! ! D21 D(29,1,21,23) 36.8254 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,4) 174.1983 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,16) -5.9664 calculate D2E/DX2 analytically ! ! D24 D(10,2,3,4) 1.8488 calculate D2E/DX2 analytically ! ! D25 D(10,2,3,16) -178.3159 calculate D2E/DX2 analytically ! ! D26 D(1,2,10,9) -174.6451 calculate D2E/DX2 analytically ! ! D27 D(1,2,10,11) 5.4998 calculate D2E/DX2 analytically ! ! D28 D(3,2,10,9) -1.9503 calculate D2E/DX2 analytically ! ! D29 D(3,2,10,11) 178.1947 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,5) 179.1362 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,9) -0.9832 calculate D2E/DX2 analytically ! ! D32 D(16,3,4,5) -0.6908 calculate D2E/DX2 analytically ! ! D33 D(16,3,4,9) 179.1898 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,6) 179.8433 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,15) 0.0353 calculate D2E/DX2 analytically ! ! D36 D(9,4,5,6) -0.0237 calculate D2E/DX2 analytically ! ! D37 D(9,4,5,15) -179.8317 calculate D2E/DX2 analytically ! ! D38 D(3,4,9,8) -179.871 calculate D2E/DX2 analytically ! ! D39 D(3,4,9,10) -0.1735 calculate D2E/DX2 analytically ! ! D40 D(5,4,9,8) 0.0217 calculate D2E/DX2 analytically ! ! D41 D(5,4,9,10) 179.7192 calculate D2E/DX2 analytically ! ! D42 D(4,5,6,7) 0.0122 calculate D2E/DX2 analytically ! ! D43 D(4,5,6,14) -179.8807 calculate D2E/DX2 analytically ! ! D44 D(15,5,6,7) 179.8186 calculate D2E/DX2 analytically ! ! D45 D(15,5,6,14) -0.0743 calculate D2E/DX2 analytically ! ! D46 D(5,6,7,8) 0.0018 calculate D2E/DX2 analytically ! ! D47 D(5,6,7,13) -179.8969 calculate D2E/DX2 analytically ! ! D48 D(14,6,7,8) 179.8949 calculate D2E/DX2 analytically ! ! D49 D(14,6,7,13) -0.0038 calculate D2E/DX2 analytically ! ! D50 D(6,7,8,9) -0.0046 calculate D2E/DX2 analytically ! ! D51 D(6,7,8,12) -179.8175 calculate D2E/DX2 analytically ! ! D52 D(13,7,8,9) 179.8938 calculate D2E/DX2 analytically ! ! D53 D(13,7,8,12) 0.081 calculate D2E/DX2 analytically ! ! D54 D(7,8,9,4) -0.0068 calculate D2E/DX2 analytically ! ! D55 D(7,8,9,10) -179.6311 calculate D2E/DX2 analytically ! ! D56 D(12,8,9,4) 179.8076 calculate D2E/DX2 analytically ! ! D57 D(12,8,9,10) 0.1833 calculate D2E/DX2 analytically ! ! D58 D(4,9,10,2) 1.2572 calculate D2E/DX2 analytically ! ! D59 D(4,9,10,11) -178.8967 calculate D2E/DX2 analytically ! ! D60 D(8,9,10,2) -179.0799 calculate D2E/DX2 analytically ! ! D61 D(8,9,10,11) 0.7661 calculate D2E/DX2 analytically ! ! D62 D(1,17,18,19) -17.8462 calculate D2E/DX2 analytically ! ! D63 D(1,17,18,27) 174.9441 calculate D2E/DX2 analytically ! ! D64 D(28,17,18,19) 165.2165 calculate D2E/DX2 analytically ! ! D65 D(28,17,18,27) -1.9933 calculate D2E/DX2 analytically ! ! D66 D(17,18,19,20) 4.8791 calculate D2E/DX2 analytically ! ! D67 D(17,18,19,26) -173.9732 calculate D2E/DX2 analytically ! ! D68 D(27,18,19,20) 172.0906 calculate D2E/DX2 analytically ! ! D69 D(27,18,19,26) -6.7618 calculate D2E/DX2 analytically ! ! D70 D(18,19,20,21) 30.9558 calculate D2E/DX2 analytically ! ! D71 D(18,19,20,24) -90.2922 calculate D2E/DX2 analytically ! ! D72 D(18,19,20,25) 154.1998 calculate D2E/DX2 analytically ! ! D73 D(26,19,20,21) -150.2531 calculate D2E/DX2 analytically ! ! D74 D(26,19,20,24) 88.4989 calculate D2E/DX2 analytically ! ! D75 D(26,19,20,25) -27.0091 calculate D2E/DX2 analytically ! ! D76 D(19,20,21,1) -52.9895 calculate D2E/DX2 analytically ! ! D77 D(19,20,21,22) -176.1044 calculate D2E/DX2 analytically ! ! D78 D(19,20,21,23) 66.7093 calculate D2E/DX2 analytically ! ! D79 D(24,20,21,1) 65.9156 calculate D2E/DX2 analytically ! ! D80 D(24,20,21,22) -57.1993 calculate D2E/DX2 analytically ! ! D81 D(24,20,21,23) -174.3856 calculate D2E/DX2 analytically ! ! D82 D(25,20,21,1) -173.7953 calculate D2E/DX2 analytically ! ! D83 D(25,20,21,22) 63.0898 calculate D2E/DX2 analytically ! ! D84 D(25,20,21,23) -54.0965 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 -0.511014 0.054941 -0.142549 2 7 0 -0.322941 -0.107981 1.295888 3 6 0 0.669846 0.514399 2.069974 4 6 0 0.366756 0.153645 3.483872 5 6 0 1.035498 0.486211 4.652726 6 6 0 0.508708 -0.001147 5.856112 7 6 0 -0.647241 -0.792410 5.872319 8 6 0 -1.315031 -1.122804 4.685664 9 6 0 -0.785424 -0.635326 3.500010 10 6 0 -1.258556 -0.800861 2.096717 11 8 0 -2.228755 -1.394378 1.675092 12 1 0 -2.212989 -1.732690 4.686899 13 1 0 -1.031753 -1.153606 6.821811 14 1 0 1.002594 0.239011 6.793264 15 1 0 1.928789 1.102449 4.628748 16 8 0 1.576077 1.197465 1.631696 17 6 0 -0.511753 1.555529 -0.495738 18 7 0 0.421023 1.966128 -1.437502 19 6 0 1.579081 1.302953 -1.870098 20 6 0 1.772650 -0.086860 -1.301344 21 6 0 0.437248 -0.784396 -1.018869 22 1 0 0.597704 -1.757805 -0.545436 23 1 0 -0.074397 -0.977502 -1.970058 24 1 0 2.351442 0.029499 -0.377627 25 1 0 2.383076 -0.650998 -2.011092 26 8 0 2.349846 1.854738 -2.628511 27 1 0 0.352490 2.941214 -1.716446 28 8 0 -1.320756 2.326238 -0.020250 29 1 0 -1.538765 -0.282974 -0.309982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.459800 0.000000 3 C 2.549664 1.404348 0.000000 4 C 3.732445 2.308984 1.490340 0.000000 5 C 5.056911 3.669712 2.608660 1.387096 0.000000 6 C 6.084975 4.636669 3.824474 2.381520 1.401129 7 C 6.075788 4.638679 4.230874 2.761864 2.440059 8 C 5.034398 3.674873 3.669060 2.429411 2.848683 9 C 3.717527 2.313037 2.341940 1.396516 2.429477 10 C 2.511080 1.413076 2.334385 2.340282 3.667754 11 O 2.890497 2.330394 3.493028 3.522036 4.801902 12 H 5.423644 4.208434 4.495380 3.414765 3.934127 13 H 7.087599 5.668472 5.315791 3.847932 3.415766 14 H 7.101436 5.665562 4.742998 3.371002 2.155016 15 H 5.460328 4.200403 2.911712 2.156598 1.085492 16 O 2.968039 2.328783 1.216520 2.445929 3.150354 17 C 1.541592 2.452109 3.010482 4.309797 5.481251 18 N 2.489625 3.510959 3.804184 5.244802 6.297508 19 C 2.985039 3.953719 4.119793 5.608532 6.596194 20 C 2.564768 3.337299 3.597704 4.993263 6.026836 21 C 1.540008 2.528542 3.358857 4.599953 5.842888 22 H 2.162781 2.638177 3.465326 4.465680 5.678746 23 H 2.143913 3.388840 4.370528 5.587437 6.872815 24 H 2.872206 3.157829 3.008927 4.343451 5.219650 25 H 3.516470 4.307379 4.576942 5.908267 6.893162 26 O 4.195688 5.137798 5.166688 6.647374 7.524413 27 H 3.399024 4.339119 4.508561 5.900343 6.860021 28 O 2.414421 2.941645 3.407975 4.454966 5.547462 29 H 1.094757 2.021798 3.343345 4.267900 5.643310 6 7 8 9 10 6 C 0.000000 7 C 1.400921 0.000000 8 C 2.440100 1.401161 0.000000 9 C 2.761916 2.381516 1.387045 0.000000 10 C 4.230345 3.824781 2.609499 1.490130 0.000000 11 O 5.188037 4.525513 3.157878 2.447384 1.212979 12 H 3.431171 2.177364 1.085491 2.156584 2.913468 13 H 2.152617 1.086208 2.155068 3.371002 4.743668 14 H 1.086210 2.152655 3.415831 3.847986 5.315232 15 H 2.177378 3.431164 3.934127 3.414801 4.493655 16 O 4.519031 5.185135 4.803007 3.525111 3.499241 17 C 6.618956 6.788470 5.887754 4.565167 3.582053 18 N 7.554778 7.885696 7.074500 5.709825 4.792485 19 C 7.908268 8.324186 7.565593 6.179472 5.311670 20 C 7.268706 7.603626 6.815514 5.467867 4.609211 21 C 6.919824 6.976006 5.977182 4.683740 3.547238 22 H 6.638795 6.608287 5.605907 4.420254 3.367850 23 H 7.908364 7.865449 6.771922 5.526689 4.239350 24 H 6.500470 6.980649 6.356709 5.031699 4.454656 25 H 8.113474 8.446951 7.664538 6.357035 5.491633 26 O 8.878228 9.394362 8.705989 7.320459 6.511570 27 H 8.125610 8.516383 7.764270 6.426345 5.580215 28 O 6.579916 6.700893 5.834514 4.631379 3.776792 29 H 6.503253 6.266992 5.070686 3.899707 2.477685 11 12 13 14 15 11 O 0.000000 12 H 3.030790 0.000000 13 H 5.289566 2.507689 0.000000 14 H 6.269391 4.320225 2.465515 0.000000 15 H 5.678327 5.019533 4.320199 2.507687 0.000000 16 O 4.603942 5.681293 6.266228 5.281033 3.019230 17 C 4.045065 6.369169 7.820252 7.560160 5.694021 18 N 5.291745 7.624143 8.947600 8.430105 6.310205 19 C 5.860340 8.160217 9.402150 8.747466 6.511336 20 C 5.155581 7.379237 8.659577 8.137682 6.050192 21 C 3.838889 6.362296 7.985646 7.899140 6.138441 22 H 3.612713 5.939526 7.569447 7.616281 6.060117 23 H 4.254663 7.032707 8.845592 8.912667 7.202998 24 H 5.217211 7.041930 8.042242 7.299656 5.137475 25 H 5.950592 8.194935 9.483346 8.956257 6.882472 26 O 7.073990 9.338326 10.478260 9.653782 7.308285 27 H 6.079697 8.332460 9.570033 8.952079 6.791705 28 O 4.188273 6.279190 7.681578 7.495228 5.802619 29 H 2.377356 5.246435 7.202606 7.562214 6.191476 16 17 18 19 20 16 O 0.000000 17 C 3.002202 0.000000 18 N 3.368229 1.387653 0.000000 19 C 3.503384 2.514805 1.402868 0.000000 20 C 3.207937 2.926591 2.461746 1.514111 0.000000 21 C 3.500029 2.578665 2.782247 2.526935 1.532856 22 H 3.798781 3.494502 3.833363 3.476502 2.178061 23 H 4.519643 2.963299 3.032163 2.818591 2.156850 24 H 2.450044 3.246629 2.932641 2.108482 1.096264 25 H 4.163888 3.942726 3.320844 2.117596 1.092983 26 O 4.379508 3.581479 2.269641 1.213975 2.421638 27 H 3.968360 2.038913 1.016513 2.052323 3.370222 28 O 3.520610 1.214318 2.274220 3.588608 4.127155 29 H 3.957784 2.114084 3.189127 3.830156 3.462186 21 22 23 24 25 21 C 0.000000 22 H 1.094262 0.000000 23 H 1.097191 1.757879 0.000000 24 H 2.176639 2.509624 3.071576 0.000000 25 H 2.188275 2.561391 2.479407 1.769826 0.000000 26 O 3.635108 4.523236 3.785776 2.897927 2.580896 27 H 3.791301 4.848935 3.950049 3.777079 4.136916 28 O 3.709968 4.542655 4.033591 4.346006 5.152257 29 H 2.158373 2.606735 2.320042 3.903323 4.290694 26 27 28 29 26 O 0.000000 27 H 2.449841 0.000000 28 O 4.527544 2.460697 0.000000 29 H 5.006664 3.993792 2.634285 0.000000 Stoichiometry C13H10N2O4 Framework group C1[X(C13H10N2O4)] Deg. of freedom 81 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 -1.237882 1.108242 0.094199 2 7 0 0.121467 0.579598 0.155201 3 6 0 0.484950 -0.769614 0.014848 4 6 0 1.975144 -0.789151 0.007512 5 6 0 2.853131 -1.858597 -0.089751 6 6 0 4.223910 -1.569038 -0.072899 7 6 0 4.683782 -0.250419 0.038189 8 6 0 3.788239 0.822732 0.136177 9 6 0 2.433575 0.525300 0.118487 10 6 0 1.250650 1.428158 0.196102 11 8 0 1.207892 2.637439 0.280535 12 1 0 4.133549 1.848439 0.219710 13 1 0 5.752865 -0.058491 0.046695 14 1 0 4.943496 -2.379146 -0.148873 15 1 0 2.485735 -2.876176 -0.178338 16 8 0 -0.293213 -1.700332 -0.075426 17 6 0 -1.949488 0.557726 -1.157622 18 7 0 -3.139978 -0.121114 -0.939700 19 6 0 -3.626796 -0.674459 0.253974 20 6 0 -2.780469 -0.401573 1.479451 21 6 0 -2.054767 0.945616 1.389527 22 1 0 -1.396391 1.092691 2.251107 23 1 0 -2.795702 1.754344 1.417871 24 1 0 -2.060362 -1.224822 1.553620 25 1 0 -3.437821 -0.451089 2.351259 26 8 0 -4.645409 -1.334863 0.248476 27 1 0 -3.634633 -0.406219 -1.780730 28 8 0 -1.523291 0.755981 -2.277274 29 1 0 -1.092868 2.175746 -0.100474 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8852861 0.2403110 0.2190926 Standard basis: 6-31G(d) (6D, 7F) There are 305 symmetry adapted cartesian basis functions of A symmetry. There are 305 symmetry adapted basis functions of A symmetry. 305 basis functions, 572 primitive gaussians, 305 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1404.6100285793 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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. NBasis= 305 RedAO= T EigKep= 3.76D-04 NBF= 305 NBsUse= 305 1.00D-06 EigRej= -1.00D+00 NBFU= 305 Initial guess from the checkpoint file: "/scratch/webmo-13362/379056/Gau-5613.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) = -911.870682878 A.U. after 1 cycles NFock= 1 Conv=0.33D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 305 NBasis= 305 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 305 NOA= 67 NOB= 67 NVA= 238 NVB= 238 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 centers at a time, making 1 passes. 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=11111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.77D-14 1.11D-09 XBig12= 2.24D+02 7.58D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.77D-14 1.11D-09 XBig12= 4.77D+01 1.37D+00. 87 vectors produced by pass 2 Test12= 1.77D-14 1.11D-09 XBig12= 4.32D-01 1.01D-01. 87 vectors produced by pass 3 Test12= 1.77D-14 1.11D-09 XBig12= 1.71D-03 5.68D-03. 87 vectors produced by pass 4 Test12= 1.77D-14 1.11D-09 XBig12= 3.25D-06 2.13D-04. 83 vectors produced by pass 5 Test12= 1.77D-14 1.11D-09 XBig12= 3.55D-09 8.22D-06. 24 vectors produced by pass 6 Test12= 1.77D-14 1.11D-09 XBig12= 3.65D-12 2.06D-07. 3 vectors produced by pass 7 Test12= 1.77D-14 1.11D-09 XBig12= 3.52D-15 9.19D-09. InvSVY: IOpt=1 It= 1 EMax= 4.07D-15 Solved reduced A of dimension 545 with 90 vectors. Isotropic polarizability for W= 0.000000 151.05 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16189 -19.16127 -19.14262 -19.13770 -14.40080 Alpha occ. eigenvalues -- -14.38809 -10.32591 -10.32430 -10.31699 -10.31085 Alpha occ. eigenvalues -- -10.26055 -10.22894 -10.22863 -10.22828 -10.22801 Alpha occ. eigenvalues -- -10.22719 -10.22668 -10.21634 -10.20786 -1.08570 Alpha occ. eigenvalues -- -1.06784 -1.06520 -1.05013 -0.97531 -0.93816 Alpha occ. eigenvalues -- -0.89408 -0.83502 -0.79512 -0.78510 -0.74642 Alpha occ. eigenvalues -- -0.68424 -0.67503 -0.65770 -0.63804 -0.62458 Alpha occ. eigenvalues -- -0.59701 -0.56440 -0.53642 -0.52280 -0.50096 Alpha occ. eigenvalues -- -0.49880 -0.49151 -0.47275 -0.46873 -0.46509 Alpha occ. eigenvalues -- -0.46354 -0.45365 -0.44844 -0.44360 -0.43392 Alpha occ. eigenvalues -- -0.42872 -0.40966 -0.39900 -0.39755 -0.39127 Alpha occ. eigenvalues -- -0.38857 -0.38416 -0.37054 -0.36341 -0.30297 Alpha occ. eigenvalues -- -0.29972 -0.28998 -0.28621 -0.28566 -0.28023 Alpha occ. eigenvalues -- -0.27487 -0.26133 Alpha virt. eigenvalues -- -0.09233 -0.05019 -0.03142 0.01962 0.02867 Alpha virt. eigenvalues -- 0.06079 0.07929 0.08437 0.10227 0.12132 Alpha virt. eigenvalues -- 0.12489 0.13842 0.14575 0.15480 0.15555 Alpha virt. eigenvalues -- 0.16282 0.16788 0.18057 0.18816 0.19255 Alpha virt. eigenvalues -- 0.20853 0.22079 0.23144 0.23687 0.24015 Alpha virt. eigenvalues -- 0.24330 0.28942 0.29173 0.30088 0.31454 Alpha virt. eigenvalues -- 0.32803 0.34754 0.35441 0.38989 0.39880 Alpha virt. eigenvalues -- 0.42442 0.47143 0.47382 0.48551 0.49896 Alpha virt. eigenvalues -- 0.50586 0.50918 0.51783 0.52526 0.54035 Alpha virt. eigenvalues -- 0.54546 0.54629 0.55559 0.56816 0.58032 Alpha virt. eigenvalues -- 0.58115 0.58386 0.58578 0.60762 0.62153 Alpha virt. eigenvalues -- 0.62488 0.63103 0.64201 0.65371 0.66419 Alpha virt. eigenvalues -- 0.66937 0.67950 0.68914 0.69984 0.71388 Alpha virt. eigenvalues -- 0.71700 0.73817 0.74727 0.77815 0.78501 Alpha virt. eigenvalues -- 0.78923 0.80154 0.80386 0.81257 0.81691 Alpha virt. eigenvalues -- 0.82817 0.85127 0.85525 0.85988 0.86653 Alpha virt. eigenvalues -- 0.87183 0.87553 0.88043 0.88845 0.91675 Alpha virt. eigenvalues -- 0.92035 0.93010 0.93888 0.94982 0.96398 Alpha virt. eigenvalues -- 0.98325 0.98853 1.01117 1.01831 1.02634 Alpha virt. eigenvalues -- 1.05011 1.07015 1.07893 1.09411 1.09826 Alpha virt. eigenvalues -- 1.11391 1.13474 1.14815 1.15172 1.16720 Alpha virt. eigenvalues -- 1.17465 1.19114 1.21797 1.24008 1.26565 Alpha virt. eigenvalues -- 1.27747 1.30411 1.31091 1.32372 1.35880 Alpha virt. eigenvalues -- 1.37619 1.38732 1.39849 1.40843 1.41686 Alpha virt. eigenvalues -- 1.42296 1.44730 1.45541 1.46148 1.46921 Alpha virt. eigenvalues -- 1.50388 1.51262 1.54277 1.56282 1.59249 Alpha virt. eigenvalues -- 1.63392 1.67224 1.67709 1.72076 1.72672 Alpha virt. eigenvalues -- 1.73617 1.74231 1.74811 1.75037 1.77114 Alpha virt. eigenvalues -- 1.78063 1.79223 1.79462 1.80452 1.81669 Alpha virt. eigenvalues -- 1.82121 1.82707 1.83512 1.86128 1.86670 Alpha virt. eigenvalues -- 1.88000 1.89193 1.89636 1.90817 1.92196 Alpha virt. eigenvalues -- 1.93043 1.95034 1.95675 1.97518 2.00128 Alpha virt. eigenvalues -- 2.02005 2.03872 2.04387 2.06210 2.07403 Alpha virt. eigenvalues -- 2.09873 2.10634 2.11427 2.12458 2.14383 Alpha virt. eigenvalues -- 2.14527 2.16514 2.18741 2.21185 2.23600 Alpha virt. eigenvalues -- 2.25175 2.26228 2.26705 2.27308 2.29861 Alpha virt. eigenvalues -- 2.31886 2.34369 2.39011 2.40915 2.43856 Alpha virt. eigenvalues -- 2.46300 2.48099 2.49559 2.50120 2.51400 Alpha virt. eigenvalues -- 2.54861 2.56451 2.56942 2.58262 2.61853 Alpha virt. eigenvalues -- 2.62818 2.63417 2.64876 2.67357 2.67859 Alpha virt. eigenvalues -- 2.69294 2.70692 2.74566 2.74873 2.75569 Alpha virt. eigenvalues -- 2.80714 2.87406 2.92539 2.94415 2.96424 Alpha virt. eigenvalues -- 2.97580 2.98096 3.03504 3.08469 3.13586 Alpha virt. eigenvalues -- 3.16382 3.17850 3.25413 3.44121 3.93472 Alpha virt. eigenvalues -- 3.99133 4.01392 4.05016 4.06466 4.08022 Alpha virt. eigenvalues -- 4.12428 4.17745 4.22470 4.26785 4.32422 Alpha virt. eigenvalues -- 4.37737 4.39326 4.43208 4.61643 4.65332 Alpha virt. eigenvalues -- 4.68390 4.79671 4.90131 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.192128 0.226370 -0.026989 0.005333 -0.000121 0.000003 2 N 0.226370 7.413666 0.203100 -0.097503 0.007994 -0.000139 3 C -0.026989 0.203100 4.509126 0.280904 -0.071115 0.007041 4 C 0.005333 -0.097503 0.280904 5.014794 0.498703 -0.008727 5 C -0.000121 0.007994 -0.071115 0.498703 5.062355 0.479464 6 C 0.000003 -0.000139 0.007041 -0.008727 0.479464 4.895109 7 C 0.000001 -0.000144 -0.000287 -0.038218 -0.022683 0.530082 8 C -0.000139 0.007804 0.011683 -0.058702 -0.056501 -0.022528 9 C 0.007150 -0.096685 -0.015442 0.463393 -0.057229 -0.038585 10 C -0.018899 0.196127 -0.065567 -0.009594 0.011374 -0.000320 11 O 0.001712 -0.095145 0.000161 0.003530 -0.000069 -0.000001 12 H -0.000002 0.000257 -0.000197 0.004892 0.000453 0.003781 13 H 0.000000 0.000001 0.000012 0.001041 0.003946 -0.038232 14 H 0.000000 0.000001 -0.000137 0.002327 -0.038197 0.362685 15 H -0.000003 0.000255 -0.004828 -0.035157 0.357139 -0.042336 16 O 0.006483 -0.091672 0.558811 -0.072329 0.002637 0.000190 17 C 0.292110 -0.043877 0.002392 -0.000144 0.000001 0.000000 18 N -0.103027 0.001224 -0.000247 -0.000031 0.000000 0.000000 19 C -0.005698 0.000186 -0.000114 0.000005 0.000000 0.000000 20 C -0.035901 -0.001716 0.001843 -0.000023 0.000001 0.000000 21 C 0.296349 -0.045196 -0.001009 -0.000317 0.000002 0.000000 22 H -0.026736 -0.002456 0.000147 -0.000125 0.000000 0.000000 23 H -0.034162 0.004388 -0.000028 0.000007 0.000000 0.000000 24 H -0.003766 0.000400 0.002213 0.000233 -0.000005 0.000000 25 H 0.004285 -0.000126 -0.000019 0.000001 0.000000 0.000000 26 O 0.000022 0.000000 0.000002 0.000000 0.000000 0.000000 27 H 0.006448 -0.000120 -0.000026 0.000000 0.000000 0.000000 28 O -0.082395 0.001132 0.002139 -0.000160 0.000001 0.000000 29 H 0.366450 -0.044271 0.003503 -0.000241 0.000006 0.000000 7 8 9 10 11 12 1 C 0.000001 -0.000139 0.007150 -0.018899 0.001712 -0.000002 2 N -0.000144 0.007804 -0.096685 0.196127 -0.095145 0.000257 3 C -0.000287 0.011683 -0.015442 -0.065567 0.000161 -0.000197 4 C -0.038218 -0.058702 0.463393 -0.009594 0.003530 0.004892 5 C -0.022683 -0.056501 -0.057229 0.011374 -0.000069 0.000453 6 C 0.530082 -0.022528 -0.038585 -0.000320 -0.000001 0.003781 7 C 4.894717 0.480296 -0.008886 0.006917 0.000182 -0.042217 8 C 0.480296 5.064320 0.499681 -0.073240 0.002338 0.356428 9 C -0.008886 0.499681 5.023665 0.270134 -0.074459 -0.034816 10 C 0.006917 -0.073240 0.270134 4.502982 0.593534 -0.004543 11 O 0.000182 0.002338 -0.074459 0.593534 8.020029 0.004072 12 H -0.042217 0.356428 -0.034816 -0.004543 0.004072 0.545774 13 H 0.362611 -0.038208 0.002326 -0.000136 0.000001 -0.003859 14 H -0.038298 0.003950 0.001034 0.000012 0.000000 -0.000142 15 H 0.003803 0.000422 0.004866 -0.000184 0.000000 0.000017 16 O -0.000001 -0.000070 0.003183 0.000591 -0.000019 0.000000 17 C 0.000000 0.000002 -0.000183 0.002132 -0.000087 0.000000 18 N 0.000000 0.000000 0.000004 -0.000051 -0.000003 0.000000 19 C 0.000000 0.000000 0.000001 -0.000014 0.000000 0.000000 20 C 0.000000 0.000000 0.000012 -0.000066 -0.000001 0.000000 21 C 0.000000 0.000004 -0.000260 -0.000086 -0.000167 0.000000 22 H 0.000000 0.000000 -0.000019 0.001390 0.000269 0.000000 23 H 0.000000 0.000000 0.000001 0.000012 -0.000021 0.000000 24 H 0.000000 0.000000 -0.000017 0.000001 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000002 0.000000 0.000000 26 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000001 0.000000 0.000000 28 O 0.000000 0.000000 -0.000064 0.001392 -0.000021 0.000000 29 H 0.000000 -0.000026 0.001497 -0.000381 0.018559 -0.000003 13 14 15 16 17 18 1 C 0.000000 0.000000 -0.000003 0.006483 0.292110 -0.103027 2 N 0.000001 0.000001 0.000255 -0.091672 -0.043877 0.001224 3 C 0.000012 -0.000137 -0.004828 0.558811 0.002392 -0.000247 4 C 0.001041 0.002327 -0.035157 -0.072329 -0.000144 -0.000031 5 C 0.003946 -0.038197 0.357139 0.002637 0.000001 0.000000 6 C -0.038232 0.362685 -0.042336 0.000190 0.000000 0.000000 7 C 0.362611 -0.038298 0.003803 -0.000001 0.000000 0.000000 8 C -0.038208 0.003950 0.000422 -0.000070 0.000002 0.000000 9 C 0.002326 0.001034 0.004866 0.003183 -0.000183 0.000004 10 C -0.000136 0.000012 -0.000184 0.000591 0.002132 -0.000051 11 O 0.000001 0.000000 0.000000 -0.000019 -0.000087 -0.000003 12 H -0.003859 -0.000142 0.000017 0.000000 0.000000 0.000000 13 H 0.563033 -0.004989 -0.000142 0.000000 0.000000 0.000000 14 H -0.004989 0.562934 -0.003857 0.000001 0.000000 0.000000 15 H -0.000142 -0.003857 0.545592 0.004060 -0.000001 0.000000 16 O 0.000000 0.000001 0.004060 8.072497 0.008729 -0.002264 17 C 0.000000 0.000000 -0.000001 0.008729 4.394724 0.213338 18 N 0.000000 0.000000 0.000000 -0.002264 0.213338 7.323451 19 C 0.000000 0.000000 0.000000 0.000965 0.000103 0.215000 20 C 0.000000 0.000000 0.000000 -0.005482 -0.005993 -0.120705 21 C 0.000000 0.000000 0.000000 -0.001334 -0.034276 0.014890 22 H 0.000000 0.000000 0.000000 -0.000091 0.003032 -0.000243 23 H 0.000000 0.000000 0.000000 -0.000002 0.001110 0.000387 24 H 0.000000 0.000000 -0.000002 0.012669 0.000690 -0.000159 25 H 0.000000 0.000000 0.000000 0.000205 0.000203 0.004437 26 O 0.000000 0.000000 0.000000 -0.000010 0.001363 -0.088171 27 H 0.000000 0.000000 0.000000 0.000026 -0.011484 0.264919 28 O 0.000000 0.000000 0.000000 -0.001158 0.590810 -0.086537 29 H 0.000000 0.000000 0.000000 0.000003 -0.029268 0.002675 19 20 21 22 23 24 1 C -0.005698 -0.035901 0.296349 -0.026736 -0.034162 -0.003766 2 N 0.000186 -0.001716 -0.045196 -0.002456 0.004388 0.000400 3 C -0.000114 0.001843 -0.001009 0.000147 -0.000028 0.002213 4 C 0.000005 -0.000023 -0.000317 -0.000125 0.000007 0.000233 5 C 0.000000 0.000001 0.000002 0.000000 0.000000 -0.000005 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000004 0.000000 0.000000 0.000000 9 C 0.000001 0.000012 -0.000260 -0.000019 0.000001 -0.000017 10 C -0.000014 -0.000066 -0.000086 0.001390 0.000012 0.000001 11 O 0.000000 -0.000001 -0.000167 0.000269 -0.000021 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 0.000000 0.000000 -0.000002 16 O 0.000965 -0.005482 -0.001334 -0.000091 -0.000002 0.012669 17 C 0.000103 -0.005993 -0.034276 0.003032 0.001110 0.000690 18 N 0.215000 -0.120705 0.014890 -0.000243 0.000387 -0.000159 19 C 4.311128 0.345052 -0.029643 0.003006 -0.002304 -0.023779 20 C 0.345052 5.316843 0.307071 -0.026459 -0.042116 0.352667 21 C -0.029643 0.307071 5.143859 0.361182 0.370895 -0.031121 22 H 0.003006 -0.026459 0.361182 0.556343 -0.028804 -0.004253 23 H -0.002304 -0.042116 0.370895 -0.028804 0.569619 0.004729 24 H -0.023779 0.352667 -0.031121 -0.004253 0.004729 0.500731 25 H -0.026706 0.353983 -0.028834 -0.002217 -0.004053 -0.020531 26 O 0.613321 -0.075500 0.002086 -0.000062 0.000130 -0.000138 27 H -0.009238 0.007182 -0.000823 0.000026 -0.000067 -0.000248 28 O 0.001429 -0.000231 0.003688 -0.000064 -0.000036 0.000011 29 H 0.000115 0.003941 -0.035071 -0.000486 -0.004520 -0.000041 25 26 27 28 29 1 C 0.004285 0.000022 0.006448 -0.082395 0.366450 2 N -0.000126 0.000000 -0.000120 0.001132 -0.044271 3 C -0.000019 0.000002 -0.000026 0.002139 0.003503 4 C 0.000001 0.000000 0.000000 -0.000160 -0.000241 5 C 0.000000 0.000000 0.000000 0.000001 0.000006 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 -0.000026 9 C 0.000000 0.000000 0.000000 -0.000064 0.001497 10 C 0.000002 0.000000 0.000001 0.001392 -0.000381 11 O 0.000000 0.000000 0.000000 -0.000021 0.018559 12 H 0.000000 0.000000 0.000000 0.000000 -0.000003 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000205 -0.000010 0.000026 -0.001158 0.000003 17 C 0.000203 0.001363 -0.011484 0.590810 -0.029268 18 N 0.004437 -0.088171 0.264919 -0.086537 0.002675 19 C -0.026706 0.613321 -0.009238 0.001429 0.000115 20 C 0.353983 -0.075500 0.007182 -0.000231 0.003941 21 C -0.028834 0.002086 -0.000823 0.003688 -0.035071 22 H -0.002217 -0.000062 0.000026 -0.000064 -0.000486 23 H -0.004053 0.000130 -0.000067 -0.000036 -0.004520 24 H -0.020531 -0.000138 -0.000248 0.000011 -0.000041 25 H 0.537757 0.002250 -0.000135 0.000002 -0.000105 26 O 0.002250 8.007314 0.006349 -0.000023 0.000003 27 H -0.000135 0.006349 0.381630 0.005379 -0.000148 28 O 0.000002 -0.000023 0.005379 8.034976 -0.000252 29 H -0.000105 0.000003 -0.000148 -0.000252 0.504828 Mulliken charges: 1 1 C -0.067006 2 N -0.543860 3 C 0.602930 4 C 0.046108 5 C -0.178157 6 C -0.127486 7 C -0.127875 8 C -0.177512 9 C 0.049699 10 C 0.586481 11 O -0.474396 12 H 0.170106 13 H 0.152596 14 H 0.152675 15 H 0.170355 16 O -0.496619 17 C 0.614574 18 N -0.638886 19 C 0.607185 20 C -0.374402 21 C -0.291888 22 H 0.166621 23 H 0.164837 24 H 0.209717 25 H 0.179600 26 O -0.468937 27 H 0.350328 28 O -0.470019 29 H 0.213231 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.146225 2 N -0.543860 3 C 0.602930 4 C 0.046108 5 C -0.007802 6 C 0.025189 7 C 0.024720 8 C -0.007406 9 C 0.049699 10 C 0.586481 11 O -0.474396 16 O -0.496619 17 C 0.614574 18 N -0.288557 19 C 0.607185 20 C 0.014915 21 C 0.039570 26 O -0.468937 28 O -0.470019 APT charges: 1 1 C 0.310711 2 N -0.907290 3 C 1.097470 4 C -0.191451 5 C -0.002304 6 C -0.003904 7 C -0.000683 8 C 0.003083 9 C -0.185447 10 C 1.139008 11 O -0.731711 12 H 0.059807 13 H 0.028514 14 H 0.028465 15 H 0.061257 16 O -0.743705 17 C 1.051411 18 N -0.858973 19 C 1.111929 20 C -0.051240 21 C 0.071715 22 H -0.009356 23 H -0.037867 24 H 0.048089 25 H 0.001252 26 O -0.775896 27 H 0.193687 28 O -0.745317 29 H 0.038746 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.349457 2 N -0.907290 3 C 1.097470 4 C -0.191451 5 C 0.058953 6 C 0.024561 7 C 0.027832 8 C 0.062890 9 C -0.185447 10 C 1.139008 11 O -0.731711 16 O -0.743705 17 C 1.051411 18 N -0.665287 19 C 1.111929 20 C -0.001900 21 C 0.024491 26 O -0.775896 28 O -0.745317 Electronic spatial extent (au): = 4981.5792 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.4061 Y= -0.1055 Z= 2.2780 Tot= 4.9612 Quadrupole moment (field-independent basis, Debye-Ang): XX= -97.8587 YY= -112.7965 ZZ= -108.9684 XY= -14.4530 XZ= -0.9934 YZ= 2.9533 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.6825 YY= -6.2553 ZZ= -2.4272 XY= -14.4530 XZ= -0.9934 YZ= 2.9533 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 151.0152 YYY= -21.2026 ZZZ= 12.1956 XYY= 10.1018 XXY= 29.3001 XXZ= -16.2975 XZZ= -25.1581 YZZ= -6.0597 YYZ= -4.5415 XYZ= -7.0353 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4856.1411 YYYY= -1066.6657 ZZZZ= -572.7528 XXXY= -217.4930 XXXZ= 91.6299 YYYX= -66.1839 YYYZ= -7.5778 ZZZX= -4.2362 ZZZY= 17.0513 XXYY= -973.1805 XXZZ= -892.7360 YYZZ= -266.6287 XXYZ= 36.1384 YYXZ= -1.2049 ZZXY= 33.0130 N-N= 1.404610028579D+03 E-N=-4.934503400706D+03 KE= 9.035749814482D+02 Exact polarizability: 210.345 6.065 149.466 -6.559 2.354 93.342 Approx polarizability: 298.014 28.618 287.047 -13.349 3.577 147.034 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -6.4542 -1.9619 -0.0009 -0.0005 0.0003 3.7740 Low frequencies --- 25.9327 42.5639 54.9404 Diagonal vibrational polarizability: 41.3488494 27.9617538 37.0495232 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 -- 25.8903 42.5533 54.9363 Red. masses -- 7.2548 8.8687 6.0143 Frc consts -- 0.0029 0.0095 0.0107 IR Inten -- 0.1306 0.3070 2.1899 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 -0.12 0.01 -0.09 -0.06 0.00 0.03 -0.03 2 7 -0.01 0.04 -0.12 0.03 -0.05 -0.11 -0.01 0.02 0.11 3 6 -0.04 0.04 -0.16 0.07 -0.04 -0.14 -0.02 0.02 0.04 4 6 -0.04 0.00 -0.06 0.07 0.01 -0.07 -0.02 0.01 -0.01 5 6 -0.06 -0.02 -0.05 0.11 0.04 -0.08 -0.03 0.02 -0.15 6 6 -0.05 -0.05 0.07 0.10 0.08 0.04 -0.03 0.02 -0.22 7 6 -0.03 -0.07 0.19 0.06 0.09 0.15 -0.02 0.01 -0.13 8 6 -0.01 -0.05 0.18 0.02 0.06 0.15 -0.01 0.00 0.02 9 6 -0.01 -0.02 0.05 0.03 0.02 0.03 -0.02 0.00 0.08 10 6 0.00 0.01 0.02 0.00 -0.02 0.02 -0.01 0.00 0.15 11 8 0.02 0.00 0.10 -0.05 -0.03 0.10 0.00 0.00 0.22 12 1 0.01 -0.07 0.27 -0.02 0.06 0.23 -0.01 -0.01 0.08 13 1 -0.02 -0.10 0.29 0.05 0.12 0.24 -0.02 0.00 -0.19 14 1 -0.07 -0.07 0.09 0.13 0.11 0.04 -0.04 0.02 -0.34 15 1 -0.08 0.00 -0.14 0.15 0.04 -0.16 -0.04 0.03 -0.22 16 8 -0.05 0.06 -0.25 0.09 -0.05 -0.20 -0.03 0.03 0.01 17 6 -0.06 0.02 -0.06 -0.04 -0.13 -0.02 0.09 -0.12 -0.02 18 7 0.00 -0.07 0.05 -0.12 0.03 0.04 0.07 -0.09 -0.03 19 6 0.12 -0.06 0.10 -0.14 0.13 0.07 0.01 0.02 0.00 20 6 0.14 0.10 0.05 0.02 -0.04 -0.01 -0.07 0.16 0.02 21 6 0.04 0.15 -0.08 0.09 -0.08 -0.01 -0.10 0.17 -0.07 22 1 0.05 0.27 -0.11 0.16 -0.14 -0.05 -0.16 0.28 -0.04 23 1 -0.02 0.10 -0.15 0.13 -0.04 0.07 -0.12 0.15 -0.22 24 1 0.19 0.16 0.11 -0.01 -0.09 -0.17 -0.05 0.18 0.15 25 1 0.16 0.13 0.07 0.13 -0.07 0.07 -0.12 0.23 -0.01 26 8 0.20 -0.18 0.18 -0.28 0.33 0.15 0.02 0.00 0.00 27 1 -0.02 -0.15 0.09 -0.19 0.09 0.06 0.13 -0.19 -0.03 28 8 -0.17 0.04 -0.09 -0.03 -0.24 -0.04 0.18 -0.26 -0.01 29 1 0.01 0.06 -0.17 -0.02 -0.09 -0.09 0.01 0.00 -0.13 4 5 6 A A A Frequencies -- 112.7623 140.9136 141.3693 Red. masses -- 8.7742 7.2007 5.9652 Frc consts -- 0.0657 0.0842 0.0702 IR Inten -- 1.8190 3.2112 2.7983 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.12 0.01 0.00 -0.05 0.02 -0.01 0.02 2 7 0.01 0.12 0.07 0.01 -0.01 -0.09 -0.01 -0.07 0.01 3 6 -0.04 0.14 -0.09 0.01 -0.02 -0.01 0.01 -0.08 0.02 4 6 -0.06 0.07 -0.09 0.01 -0.02 0.07 0.03 -0.04 -0.08 5 6 -0.12 0.02 -0.04 0.03 -0.02 0.19 0.07 0.01 -0.22 6 6 -0.11 -0.07 0.07 0.03 0.01 0.10 0.06 0.05 -0.12 7 6 -0.04 -0.09 0.11 0.01 0.03 -0.14 0.02 0.05 0.15 8 6 0.02 -0.03 0.02 0.00 0.02 -0.18 -0.02 0.00 0.21 9 6 0.00 0.05 -0.07 0.00 -0.01 -0.04 0.00 -0.04 0.05 10 6 0.03 0.11 -0.08 0.00 -0.02 0.04 -0.02 -0.06 -0.05 11 8 0.07 0.12 -0.20 0.00 -0.03 0.25 -0.04 -0.05 -0.20 12 1 0.08 -0.06 0.04 -0.01 0.04 -0.31 -0.06 0.01 0.37 13 1 -0.03 -0.16 0.20 0.01 0.05 -0.25 0.02 0.07 0.27 14 1 -0.15 -0.11 0.14 0.03 0.00 0.18 0.09 0.09 -0.22 15 1 -0.19 0.04 -0.06 0.04 -0.04 0.33 0.12 0.01 -0.37 16 8 -0.10 0.19 -0.21 0.01 -0.02 -0.02 0.03 -0.10 0.14 17 6 0.07 -0.06 0.11 -0.06 0.04 -0.03 -0.03 0.06 0.02 18 7 -0.05 0.12 0.05 -0.24 0.36 0.03 -0.14 0.24 0.03 19 6 -0.01 -0.03 0.00 -0.02 0.05 -0.01 -0.03 0.06 0.00 20 6 0.01 -0.13 0.02 0.03 0.02 -0.04 -0.08 0.11 0.03 21 6 0.01 -0.12 0.13 0.05 0.00 -0.03 -0.01 0.07 0.01 22 1 0.03 -0.21 0.13 0.09 -0.03 -0.05 -0.01 0.05 0.02 23 1 0.01 -0.12 0.24 0.08 0.02 0.02 0.04 0.11 -0.02 24 1 0.00 -0.14 -0.06 0.01 0.00 -0.09 -0.13 0.08 0.12 25 1 0.02 -0.20 0.02 0.06 0.00 -0.02 -0.13 0.18 0.00 26 8 0.03 -0.09 -0.05 0.12 -0.17 -0.03 0.10 -0.14 -0.05 27 1 0.03 0.08 0.02 -0.25 0.34 0.04 -0.11 0.21 0.03 28 8 0.26 -0.28 0.14 0.00 -0.18 -0.04 0.02 -0.05 0.02 29 1 -0.13 0.05 0.14 0.02 0.01 -0.04 0.09 -0.02 0.02 7 8 9 A A A Frequencies -- 151.8103 180.3442 192.5043 Red. masses -- 6.8535 5.1932 5.6456 Frc consts -- 0.0931 0.0995 0.1233 IR Inten -- 2.4348 0.7145 1.6960 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.09 0.00 0.01 -0.03 0.01 -0.05 0.00 2 7 0.03 0.13 -0.17 -0.02 -0.01 0.07 0.07 0.06 0.00 3 6 0.01 0.11 0.07 -0.01 -0.01 0.09 0.07 0.06 0.01 4 6 -0.01 0.07 0.00 -0.02 -0.02 0.27 0.07 0.01 0.12 5 6 -0.09 0.02 -0.11 -0.02 -0.01 0.08 0.05 0.00 0.05 6 6 -0.07 -0.06 -0.12 -0.02 0.01 -0.15 0.06 -0.03 -0.06 7 6 0.00 -0.10 0.03 -0.02 0.01 -0.14 0.09 -0.04 -0.07 8 6 0.06 -0.05 0.12 -0.02 -0.01 0.10 0.12 -0.03 0.03 9 6 0.04 0.05 0.06 -0.02 -0.02 0.27 0.10 0.00 0.12 10 6 0.05 0.10 0.00 -0.02 -0.01 0.07 0.10 0.04 0.03 11 8 0.09 0.09 0.10 -0.03 0.01 -0.19 0.17 0.05 -0.06 12 1 0.14 -0.08 0.21 -0.02 0.00 0.07 0.15 -0.04 0.00 13 1 0.01 -0.16 0.06 -0.02 0.03 -0.34 0.10 -0.05 -0.18 14 1 -0.12 -0.09 -0.22 -0.02 0.03 -0.37 0.04 -0.04 -0.15 15 1 -0.16 0.06 -0.18 -0.02 0.00 0.03 0.03 0.01 0.04 16 8 -0.01 0.09 0.36 0.00 0.00 -0.14 0.03 0.10 -0.13 17 6 -0.05 -0.03 -0.07 0.00 0.01 -0.03 -0.07 -0.05 0.02 18 7 -0.07 0.00 -0.02 -0.04 0.08 -0.01 -0.08 -0.06 0.03 19 6 -0.01 -0.05 -0.02 0.05 0.00 0.00 -0.15 -0.04 0.00 20 6 0.10 -0.15 -0.08 0.17 -0.10 -0.07 -0.27 0.09 0.05 21 6 0.09 -0.14 -0.04 -0.01 -0.01 -0.05 -0.04 -0.03 0.00 22 1 0.16 -0.21 -0.08 -0.04 0.09 -0.04 -0.04 -0.12 0.02 23 1 0.08 -0.15 0.11 -0.11 -0.10 -0.08 0.08 0.08 0.00 24 1 0.11 -0.15 -0.22 0.28 -0.02 -0.26 -0.40 -0.02 0.29 25 1 0.18 -0.21 -0.02 0.29 -0.28 0.01 -0.38 0.32 -0.02 26 8 -0.04 -0.01 0.01 0.02 0.05 0.05 -0.09 -0.13 -0.07 27 1 -0.12 0.04 -0.01 -0.09 0.13 0.01 -0.04 -0.06 0.01 28 8 -0.10 -0.08 -0.10 0.00 -0.01 -0.04 -0.18 0.00 -0.01 29 1 -0.13 0.03 -0.06 0.02 0.01 -0.04 -0.06 -0.04 -0.01 10 11 12 A A A Frequencies -- 237.2280 256.2403 347.8242 Red. masses -- 3.0510 6.5510 10.0124 Frc consts -- 0.1012 0.2534 0.7137 IR Inten -- 0.9608 0.8924 26.8626 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.02 -0.01 0.02 0.00 -0.11 0.13 0.03 2 7 0.00 0.00 0.16 0.00 0.03 0.06 -0.09 0.05 -0.25 3 6 0.05 0.02 0.02 -0.09 -0.02 0.02 0.01 -0.01 -0.10 4 6 0.04 0.04 -0.08 -0.04 -0.14 -0.04 -0.05 0.03 0.03 5 6 0.00 0.01 -0.04 0.13 -0.03 -0.02 -0.11 0.00 0.08 6 6 0.01 -0.06 0.04 0.11 0.14 0.03 -0.13 0.05 -0.04 7 6 0.04 -0.07 0.04 0.02 0.18 0.04 -0.13 0.06 -0.04 8 6 0.07 -0.02 -0.05 -0.11 0.05 -0.01 -0.10 0.06 0.08 9 6 0.05 0.03 -0.08 -0.05 -0.14 -0.04 -0.07 -0.02 0.04 10 6 0.03 0.02 0.02 0.07 -0.08 0.00 0.03 -0.02 -0.08 11 8 0.03 0.02 0.00 0.35 -0.07 0.00 0.39 -0.01 0.02 12 1 0.13 -0.04 -0.04 -0.30 0.11 0.00 -0.15 0.07 0.12 13 1 0.04 -0.10 0.11 0.00 0.27 0.08 -0.13 0.05 -0.13 14 1 -0.02 -0.08 0.11 0.19 0.21 0.06 -0.10 0.08 -0.11 15 1 -0.05 0.02 -0.03 0.32 -0.10 -0.03 -0.13 0.00 0.12 16 8 0.12 -0.03 0.00 -0.28 0.13 0.04 0.32 -0.27 -0.01 17 6 -0.03 0.00 0.01 -0.01 -0.01 0.00 -0.08 0.08 0.07 18 7 -0.07 0.04 0.02 -0.02 0.00 0.01 -0.03 -0.08 -0.05 19 6 -0.03 -0.04 0.00 0.00 -0.04 0.00 -0.08 0.00 -0.02 20 6 0.05 -0.06 -0.06 0.06 -0.08 -0.04 -0.02 0.03 -0.06 21 6 -0.20 0.08 -0.09 -0.08 0.00 -0.05 -0.07 0.07 0.05 22 1 -0.40 0.35 0.01 -0.17 0.13 0.00 -0.08 0.02 0.07 23 1 -0.37 -0.07 -0.37 -0.18 -0.08 -0.16 -0.09 0.06 0.10 24 1 0.22 0.07 -0.21 0.14 -0.01 -0.13 0.06 0.08 -0.21 25 1 0.16 -0.24 0.01 0.12 -0.17 0.00 0.06 -0.13 -0.01 26 8 -0.05 -0.01 0.02 -0.03 0.01 0.02 -0.04 -0.06 0.07 27 1 -0.09 0.11 0.01 -0.04 0.04 0.01 0.11 -0.21 -0.09 28 8 -0.06 0.00 0.00 -0.03 -0.02 -0.01 0.17 0.02 0.16 29 1 0.01 0.00 -0.01 -0.01 0.02 0.00 -0.11 0.13 0.03 13 14 15 A A A Frequencies -- 368.7569 390.4869 423.1717 Red. masses -- 6.6600 4.8773 3.3476 Frc consts -- 0.5336 0.4382 0.3532 IR Inten -- 3.1780 15.6142 0.5592 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 -0.01 0.03 0.03 0.01 0.01 -0.02 0.01 2 7 -0.01 -0.02 0.28 0.01 0.01 -0.15 0.00 -0.01 0.14 3 6 0.01 -0.01 0.10 0.00 -0.01 -0.08 0.00 0.00 -0.02 4 6 -0.06 0.04 -0.01 -0.01 0.00 -0.02 0.00 0.02 -0.17 5 6 -0.13 0.02 -0.10 -0.01 -0.01 0.09 -0.01 -0.02 0.22 6 6 -0.15 0.04 0.06 -0.02 0.01 -0.04 -0.01 0.01 -0.10 7 6 -0.14 0.05 0.06 -0.02 0.01 -0.05 -0.01 0.01 -0.10 8 6 -0.10 0.08 -0.09 -0.02 0.00 0.09 0.00 -0.01 0.22 9 6 -0.06 0.02 -0.01 -0.01 0.00 -0.01 0.00 0.02 -0.17 10 6 0.02 -0.01 0.10 0.00 0.00 -0.06 0.00 0.00 -0.03 11 8 0.19 0.01 -0.03 -0.01 0.00 0.01 0.01 0.00 0.01 12 1 -0.12 0.10 -0.17 -0.02 -0.01 0.18 0.00 -0.04 0.59 13 1 -0.14 0.00 0.14 -0.02 0.02 -0.11 -0.01 0.01 -0.16 14 1 -0.13 0.06 0.15 -0.01 0.02 -0.10 -0.01 0.02 -0.16 15 1 -0.16 0.04 -0.17 -0.01 -0.02 0.18 -0.01 -0.05 0.59 16 8 0.14 -0.11 -0.04 0.02 -0.03 0.01 0.00 0.01 0.01 17 6 0.04 -0.04 -0.08 0.05 0.05 0.04 0.00 -0.03 -0.02 18 7 0.06 0.03 0.03 0.14 0.06 0.20 -0.02 0.00 -0.04 19 6 0.07 0.05 0.00 0.09 -0.05 0.11 0.00 0.02 -0.03 20 6 0.01 0.01 0.05 0.01 -0.10 0.19 0.00 0.02 -0.04 21 6 0.14 -0.06 0.06 -0.11 -0.01 -0.03 0.03 0.00 0.02 22 1 0.32 -0.25 -0.05 -0.27 0.32 0.03 0.09 -0.09 -0.01 23 1 0.24 0.03 0.30 -0.27 -0.15 -0.33 0.08 0.04 0.11 24 1 -0.08 -0.06 0.13 0.03 -0.06 0.33 0.00 0.02 -0.07 25 1 -0.05 0.11 0.01 -0.03 0.03 0.17 0.00 -0.01 -0.04 26 8 0.07 0.05 -0.11 0.00 0.10 -0.25 0.02 -0.01 0.03 27 1 -0.01 0.04 0.06 0.06 0.08 0.24 -0.02 0.01 -0.04 28 8 -0.19 -0.09 -0.19 -0.09 -0.09 -0.04 -0.03 0.00 -0.03 29 1 0.04 -0.03 -0.01 0.02 0.05 0.12 0.01 -0.03 -0.02 16 17 18 A A A Frequencies -- 426.9347 468.0728 474.0503 Red. masses -- 3.4594 4.9430 5.7496 Frc consts -- 0.3715 0.6381 0.7613 IR Inten -- 9.4260 0.0442 21.4559 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.17 0.05 0.00 0.00 0.00 0.24 -0.08 -0.05 2 7 -0.03 0.02 0.01 0.00 0.00 0.00 0.14 -0.05 -0.01 3 6 -0.03 0.00 0.00 0.00 -0.02 0.16 0.06 -0.02 0.00 4 6 0.01 -0.02 0.00 0.00 -0.03 0.27 -0.01 0.00 -0.01 5 6 0.06 0.00 -0.01 0.00 -0.01 0.06 -0.11 -0.02 0.00 6 6 0.07 -0.02 0.01 0.00 0.02 -0.25 -0.14 0.05 0.01 7 6 0.06 -0.01 -0.01 0.00 -0.02 0.25 -0.13 0.05 0.00 8 6 0.03 -0.04 -0.01 0.00 0.01 -0.06 -0.06 0.09 0.01 9 6 0.01 -0.02 0.01 0.00 0.02 -0.27 0.00 0.02 0.00 10 6 -0.01 -0.02 0.01 0.00 0.01 -0.17 0.06 -0.01 0.00 11 8 -0.05 -0.02 -0.01 0.00 -0.01 0.08 -0.03 -0.02 0.00 12 1 0.03 -0.03 -0.02 0.00 0.01 -0.07 -0.08 0.10 0.01 13 1 0.06 0.01 -0.01 0.00 -0.05 0.56 -0.12 -0.02 -0.01 14 1 0.06 -0.03 0.02 0.00 0.05 -0.56 -0.10 0.08 0.02 15 1 0.08 -0.01 -0.02 0.00 -0.01 0.06 -0.14 -0.01 0.00 16 8 -0.01 -0.01 0.00 0.00 0.00 -0.08 -0.03 0.04 0.01 17 6 -0.08 0.05 0.09 0.00 0.00 0.01 0.09 -0.12 0.17 18 7 0.04 -0.10 0.02 0.00 0.00 0.00 0.00 -0.01 0.11 19 6 -0.06 0.05 -0.03 0.00 0.00 0.00 -0.13 -0.05 0.01 20 6 0.08 0.06 -0.10 0.01 0.01 0.00 0.07 0.07 -0.12 21 6 0.06 0.13 0.11 0.00 0.01 0.00 0.16 0.06 -0.19 22 1 0.16 -0.11 0.07 0.00 0.01 0.00 0.02 0.10 -0.09 23 1 0.12 0.17 0.35 0.00 0.01 0.00 0.19 0.10 -0.37 24 1 0.22 0.15 -0.47 0.01 0.01 -0.02 0.09 0.07 -0.25 25 1 0.31 -0.25 0.05 0.02 -0.01 0.00 0.30 0.10 0.05 26 8 -0.02 -0.02 -0.16 0.00 0.00 -0.01 -0.12 -0.09 -0.09 27 1 0.22 -0.24 -0.04 0.01 -0.01 0.00 0.01 0.20 0.03 28 8 -0.13 -0.12 0.05 -0.01 -0.01 0.01 -0.03 0.07 0.17 29 1 0.05 0.15 0.01 0.00 0.00 0.00 0.24 -0.11 -0.21 19 20 21 A A A Frequencies -- 533.9105 537.1392 564.2776 Red. masses -- 6.2691 6.7015 4.6383 Frc consts -- 1.0529 1.1392 0.8702 IR Inten -- 12.5273 2.5579 24.9273 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.21 -0.03 0.06 0.18 -0.04 -0.11 -0.01 -0.16 2 7 -0.01 -0.05 0.04 0.04 0.12 0.06 -0.09 0.02 0.08 3 6 -0.13 -0.04 0.01 0.12 0.04 0.02 -0.08 -0.02 0.04 4 6 -0.07 0.10 0.00 0.06 -0.16 -0.03 -0.04 0.03 -0.02 5 6 -0.09 0.14 0.02 0.13 -0.19 -0.01 0.05 0.08 0.01 6 6 -0.08 0.09 0.00 0.11 -0.10 -0.01 0.08 -0.02 0.00 7 6 0.12 0.02 0.01 -0.15 -0.01 0.00 0.09 -0.03 0.00 8 6 0.16 0.05 0.00 -0.22 -0.08 0.00 0.01 -0.08 -0.01 9 6 0.11 0.04 -0.02 -0.14 -0.09 -0.02 -0.03 0.01 -0.02 10 6 0.08 -0.11 0.01 -0.07 0.10 0.03 -0.05 0.05 0.04 11 8 -0.01 -0.13 -0.01 -0.08 0.13 0.00 0.05 0.06 0.00 12 1 0.16 0.05 0.02 -0.26 -0.07 0.02 0.03 -0.09 0.03 13 1 0.15 -0.12 0.01 -0.18 0.17 0.03 0.08 0.03 0.03 14 1 -0.19 0.00 0.00 0.25 0.02 0.01 0.02 -0.08 0.01 15 1 -0.09 0.14 0.04 0.17 -0.21 0.01 0.06 0.07 0.05 16 8 -0.09 -0.10 -0.02 0.14 0.06 0.00 -0.02 -0.08 -0.02 17 6 0.06 0.25 -0.04 0.07 0.18 -0.03 -0.03 -0.06 -0.10 18 7 0.11 0.02 0.09 0.09 0.03 0.09 -0.06 -0.01 0.09 19 6 -0.12 -0.04 0.05 -0.12 -0.02 0.06 -0.09 -0.04 0.16 20 6 -0.08 -0.06 -0.05 -0.07 -0.04 -0.04 0.07 0.00 0.15 21 6 0.01 -0.10 -0.12 0.02 -0.07 -0.11 0.09 0.04 -0.08 22 1 0.01 -0.20 -0.10 0.04 -0.18 -0.11 0.35 -0.03 -0.26 23 1 0.01 -0.10 0.02 0.03 -0.07 0.03 0.14 0.06 0.17 24 1 -0.18 -0.15 -0.06 -0.15 -0.11 -0.07 0.12 0.03 -0.01 25 1 0.01 0.10 0.03 0.04 0.08 0.05 0.31 0.03 0.33 26 8 -0.10 -0.10 0.12 -0.09 -0.09 0.09 -0.09 -0.06 -0.14 27 1 0.32 -0.12 0.01 0.24 -0.06 0.03 -0.25 -0.05 0.21 28 8 0.05 -0.05 -0.11 0.04 -0.02 -0.09 0.16 0.12 0.00 29 1 0.25 0.23 0.23 0.10 0.21 0.14 -0.15 -0.03 -0.28 22 23 24 A A A Frequencies -- 585.9387 604.8324 670.7469 Red. masses -- 3.2555 6.7279 3.2619 Frc consts -- 0.6585 1.4501 0.8647 IR Inten -- 5.7267 11.0118 6.8170 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.10 0.01 0.10 -0.14 0.07 -0.05 -0.03 -0.07 2 7 0.02 -0.02 -0.03 0.05 -0.03 -0.05 -0.05 -0.01 0.02 3 6 0.07 0.05 -0.01 -0.11 -0.18 -0.04 0.01 0.03 0.06 4 6 0.05 0.00 0.01 -0.09 0.02 0.02 0.01 0.04 -0.01 5 6 -0.03 -0.05 0.00 0.03 0.12 0.01 0.02 0.04 -0.01 6 6 -0.06 0.01 0.00 0.08 -0.01 0.00 0.03 -0.02 0.00 7 6 -0.05 0.02 0.00 0.06 -0.05 0.00 0.00 -0.01 -0.01 8 6 0.02 0.07 0.01 -0.05 -0.11 -0.01 -0.01 -0.02 0.00 9 6 0.04 0.00 0.01 -0.08 0.06 0.02 -0.02 0.02 -0.02 10 6 0.01 -0.07 -0.02 0.02 0.23 -0.01 -0.05 -0.04 0.03 11 8 -0.01 -0.08 0.00 0.06 0.27 0.02 0.03 -0.04 -0.01 12 1 0.02 0.07 -0.01 -0.02 -0.12 -0.04 0.02 -0.04 0.07 13 1 -0.04 -0.04 -0.01 0.04 0.07 -0.02 0.00 0.02 0.04 14 1 -0.01 0.04 -0.01 -0.01 -0.09 -0.03 0.01 -0.05 0.06 15 1 -0.05 -0.04 -0.02 0.04 0.12 -0.02 -0.02 0.04 0.05 16 8 0.02 0.10 0.01 -0.14 -0.22 -0.01 0.02 0.05 -0.01 17 6 0.04 -0.02 -0.10 0.12 -0.06 0.04 -0.12 0.05 0.08 18 7 0.04 -0.01 0.02 0.10 0.02 0.02 -0.01 -0.02 0.00 19 6 -0.13 0.20 0.12 -0.08 0.21 0.01 0.00 0.19 0.03 20 6 -0.05 0.01 0.07 -0.07 0.02 -0.08 0.00 -0.02 -0.03 21 6 -0.09 0.00 0.09 -0.05 -0.06 0.01 0.05 -0.14 -0.18 22 1 -0.06 0.02 0.06 -0.20 0.02 0.11 -0.02 0.07 -0.18 23 1 -0.05 0.04 0.04 -0.04 -0.03 -0.21 -0.07 -0.24 -0.29 24 1 0.10 0.07 -0.56 -0.06 -0.01 -0.49 -0.23 -0.23 -0.04 25 1 0.29 -0.43 0.29 0.11 -0.25 0.04 0.00 0.21 -0.01 26 8 0.04 -0.07 -0.02 0.09 -0.04 0.06 0.13 0.05 -0.02 27 1 0.09 -0.27 0.08 0.22 -0.04 -0.02 0.33 -0.59 0.00 28 8 0.05 0.05 -0.11 -0.07 0.00 -0.03 -0.02 -0.02 0.13 29 1 -0.04 -0.09 0.05 0.02 -0.12 0.09 -0.05 -0.02 0.01 25 26 27 A A A Frequencies -- 678.9469 686.6800 711.4962 Red. masses -- 5.2440 4.5250 6.3939 Frc consts -- 1.4242 1.2571 1.9070 IR Inten -- 0.0633 15.1694 1.4507 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.05 -0.02 0.04 0.02 -0.04 0.02 2 7 0.01 0.01 0.00 0.08 -0.09 0.01 -0.06 -0.14 0.01 3 6 -0.01 -0.02 0.26 0.04 -0.15 0.02 0.11 -0.07 -0.05 4 6 -0.01 -0.03 0.14 0.10 -0.02 -0.01 0.14 0.21 0.05 5 6 -0.01 0.01 -0.21 0.00 -0.12 -0.01 0.10 0.20 0.01 6 6 -0.01 -0.01 0.22 -0.03 -0.04 -0.01 0.14 -0.20 0.01 7 6 0.01 0.03 -0.22 -0.11 0.00 0.00 -0.17 -0.11 -0.01 8 6 0.00 -0.02 0.21 0.05 0.14 0.01 -0.10 0.00 0.02 9 6 0.01 0.00 -0.14 0.06 0.09 0.00 -0.12 0.23 0.02 10 6 0.02 0.02 -0.27 0.04 0.10 0.04 -0.19 -0.09 -0.08 11 8 -0.01 0.00 0.08 0.02 0.13 0.00 0.14 -0.11 0.01 12 1 -0.01 -0.02 0.34 0.15 0.11 0.04 0.19 -0.09 -0.07 13 1 0.01 0.04 -0.44 -0.09 -0.09 0.03 -0.21 0.10 -0.11 14 1 -0.01 -0.02 0.42 0.08 0.06 0.04 0.12 -0.21 -0.09 15 1 0.01 0.02 -0.36 -0.07 -0.10 0.03 -0.23 0.33 -0.09 16 8 0.01 0.00 -0.08 -0.12 -0.05 -0.01 -0.08 0.09 0.02 17 6 0.00 0.00 -0.01 -0.19 0.19 -0.07 0.02 0.08 0.00 18 7 0.00 0.00 0.00 -0.11 -0.05 -0.10 0.06 0.01 0.04 19 6 0.00 -0.01 0.00 -0.01 -0.04 0.01 0.01 -0.09 -0.02 20 6 0.00 0.00 0.01 0.08 -0.01 0.11 0.00 0.03 -0.04 21 6 0.00 0.01 0.01 0.05 0.02 0.04 0.00 0.04 0.01 22 1 0.00 0.02 0.01 -0.06 0.25 0.09 0.05 -0.11 -0.01 23 1 -0.01 0.00 0.00 -0.05 -0.06 -0.17 0.10 0.13 0.08 24 1 0.01 0.00 0.01 0.06 -0.02 0.17 0.10 0.12 -0.02 25 1 0.01 -0.01 0.01 0.05 0.06 0.10 0.01 -0.04 -0.03 26 8 -0.01 0.00 0.00 -0.05 0.00 -0.05 -0.05 -0.01 0.02 27 1 0.00 0.00 0.00 0.16 -0.59 -0.08 -0.01 0.24 0.00 28 8 0.00 0.00 -0.01 0.06 -0.04 -0.02 0.00 -0.03 -0.03 29 1 0.00 0.01 0.02 0.20 -0.01 0.20 0.19 -0.05 0.09 28 29 30 A A A Frequencies -- 726.4781 733.5079 769.4018 Red. masses -- 2.7731 3.7808 1.5998 Frc consts -- 0.8623 1.1985 0.5580 IR Inten -- 58.3244 2.5895 103.6726 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.13 -0.05 0.09 -0.01 0.00 -0.02 2 7 0.00 0.00 -0.16 0.07 0.00 -0.02 -0.01 0.00 -0.01 3 6 0.01 -0.03 0.22 0.02 0.07 0.01 0.00 0.00 0.00 4 6 0.01 0.02 -0.05 -0.11 0.04 -0.01 0.01 0.00 0.00 5 6 0.01 0.02 -0.04 -0.02 0.19 0.02 0.00 -0.01 0.00 6 6 0.01 -0.01 -0.05 0.01 0.05 0.00 0.00 -0.01 0.00 7 6 -0.02 -0.01 -0.05 0.07 -0.01 0.00 -0.01 0.00 0.00 8 6 -0.01 0.00 -0.04 -0.12 -0.19 -0.02 0.01 0.01 0.00 9 6 -0.01 0.02 -0.06 -0.09 -0.07 0.01 0.00 0.01 0.00 10 6 -0.01 -0.03 0.22 0.04 -0.04 0.00 -0.01 0.00 0.00 11 8 0.01 -0.01 -0.06 -0.02 -0.05 -0.01 0.00 0.00 0.00 12 1 0.02 -0.04 0.42 -0.24 -0.16 -0.01 0.02 0.01 0.02 13 1 -0.02 -0.03 0.46 0.04 0.14 0.04 -0.01 -0.01 0.03 14 1 0.01 -0.06 0.47 -0.14 -0.08 0.00 0.01 0.00 0.03 15 1 -0.02 -0.01 0.41 0.01 0.18 0.05 0.00 -0.01 0.02 16 8 -0.01 0.01 -0.06 0.08 0.06 0.00 0.00 -0.01 0.00 17 6 0.03 -0.01 0.00 -0.03 0.05 -0.05 0.08 -0.08 0.02 18 7 0.02 0.00 0.01 -0.08 0.00 -0.10 -0.04 0.13 0.02 19 6 0.00 -0.01 -0.01 -0.05 -0.02 -0.02 0.04 -0.09 -0.01 20 6 -0.02 0.00 -0.01 0.07 -0.01 0.09 -0.01 -0.01 -0.01 21 6 -0.02 0.02 0.04 0.08 0.03 0.09 -0.03 0.03 0.01 22 1 -0.04 0.00 0.05 -0.16 0.37 0.22 0.06 -0.12 -0.04 23 1 0.00 0.04 0.03 -0.05 -0.08 -0.32 0.04 0.09 0.14 24 1 0.03 0.04 -0.05 0.02 -0.04 0.12 0.08 0.08 0.03 25 1 -0.01 -0.08 -0.01 0.05 0.05 0.08 -0.02 -0.06 -0.01 26 8 -0.01 -0.01 0.01 -0.06 -0.03 -0.01 -0.03 0.02 0.02 27 1 -0.07 0.17 0.01 0.19 -0.36 -0.14 0.61 -0.70 -0.08 28 8 0.00 0.00 -0.01 0.01 -0.01 -0.05 -0.03 0.04 -0.01 29 1 0.00 0.00 -0.02 0.16 -0.04 0.17 -0.04 -0.01 -0.10 31 32 33 A A A Frequencies -- 786.7112 801.1865 807.4597 Red. masses -- 6.6840 1.7259 3.1910 Frc consts -- 2.4373 0.6527 1.2258 IR Inten -- 0.0075 11.2613 10.1093 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.01 -0.01 0.01 0.17 0.03 2 7 -0.01 0.01 0.00 0.00 0.01 -0.07 -0.04 0.07 0.01 3 6 -0.01 -0.03 0.33 0.00 -0.01 0.12 -0.08 0.01 -0.02 4 6 0.00 0.03 -0.35 0.00 0.01 -0.08 0.04 0.03 0.01 5 6 0.01 -0.01 0.06 0.00 0.00 0.04 0.04 -0.03 -0.01 6 6 0.00 0.00 -0.10 0.00 -0.01 0.07 0.06 -0.08 -0.01 7 6 -0.01 -0.01 0.10 -0.01 -0.01 0.07 -0.08 -0.01 -0.01 8 6 0.00 0.02 -0.06 0.00 0.00 0.04 0.02 0.08 0.00 9 6 0.00 -0.02 0.35 0.00 0.01 -0.09 0.02 0.05 0.01 10 6 0.00 0.02 -0.33 0.00 -0.01 0.12 -0.02 -0.04 -0.02 11 8 0.00 -0.01 0.09 0.00 0.00 -0.03 0.00 -0.05 0.00 12 1 0.01 0.05 -0.49 0.00 0.03 -0.32 0.13 0.05 0.03 13 1 -0.01 0.00 0.00 -0.01 0.05 -0.60 -0.08 -0.01 0.05 14 1 0.02 0.00 0.00 0.00 0.05 -0.60 0.13 -0.02 0.05 15 1 0.00 -0.05 0.49 -0.01 0.03 -0.32 -0.02 -0.01 0.02 16 8 0.00 0.00 -0.09 0.00 0.00 -0.03 -0.02 -0.06 0.00 17 6 0.01 0.00 0.00 0.01 -0.01 0.00 0.12 -0.17 0.01 18 7 0.01 0.01 0.01 0.00 0.00 0.00 -0.02 0.01 -0.08 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 0.11 -0.03 20 6 0.00 0.00 -0.01 0.00 -0.01 0.00 0.08 -0.07 0.07 21 6 0.00 0.00 0.00 0.00 0.01 0.01 0.09 0.00 0.07 22 1 0.01 -0.01 -0.01 -0.02 0.03 0.02 -0.10 0.45 0.14 23 1 0.00 0.01 0.02 -0.01 -0.01 0.00 -0.25 -0.30 -0.18 24 1 0.00 0.00 -0.01 -0.01 -0.01 0.00 -0.24 -0.33 0.20 25 1 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.03 0.24 0.01 26 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.06 0.00 27 1 0.01 0.00 0.01 0.01 0.00 -0.01 0.04 0.08 -0.14 28 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.04 -0.02 29 1 0.00 0.00 0.01 -0.01 0.01 -0.02 -0.10 0.16 -0.12 34 35 36 A A A Frequencies -- 866.4312 911.1267 913.2507 Red. masses -- 4.6233 1.3600 4.4013 Frc consts -- 2.0449 0.6652 2.1627 IR Inten -- 6.8815 0.4968 17.8647 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.17 -0.06 0.00 -0.02 0.01 0.01 0.17 -0.16 2 7 0.17 0.04 0.02 -0.01 0.01 0.00 0.07 -0.09 0.02 3 6 -0.04 -0.01 -0.01 -0.02 0.01 0.03 0.23 -0.18 -0.01 4 6 0.00 0.04 0.01 -0.01 0.00 -0.04 0.07 -0.01 -0.01 5 6 0.04 0.13 0.01 0.01 -0.01 0.09 -0.06 0.02 0.03 6 6 0.07 -0.06 -0.01 0.01 -0.02 0.06 -0.12 0.12 0.03 7 6 -0.16 -0.03 0.00 -0.01 0.00 -0.06 0.11 0.00 -0.02 8 6 -0.10 -0.01 0.00 0.00 0.02 -0.09 -0.03 -0.10 -0.04 9 6 0.02 0.00 0.00 0.00 0.00 0.04 -0.04 0.01 0.02 10 6 0.25 -0.02 -0.01 0.01 0.00 -0.03 -0.12 0.01 -0.02 11 8 -0.07 -0.06 0.00 0.00 0.00 0.01 0.03 0.04 0.01 12 1 -0.06 -0.03 0.00 0.02 -0.04 0.59 -0.12 -0.09 0.17 13 1 -0.20 0.13 0.03 -0.01 -0.02 0.36 0.12 -0.08 0.11 14 1 0.09 -0.04 0.01 0.02 0.03 -0.36 -0.24 0.03 -0.10 15 1 -0.09 0.18 0.02 0.00 0.05 -0.59 -0.03 0.04 -0.18 16 8 -0.03 -0.06 0.00 0.00 -0.01 -0.01 -0.03 0.06 0.01 17 6 -0.08 -0.09 -0.05 0.00 0.00 0.00 0.01 -0.04 0.03 18 7 -0.13 -0.07 0.05 0.00 0.00 0.00 0.00 -0.01 -0.04 19 6 0.08 0.02 0.07 0.00 -0.01 0.00 -0.02 0.07 -0.03 20 6 -0.11 -0.06 -0.03 0.00 0.02 -0.01 -0.05 -0.17 0.08 21 6 -0.09 0.00 0.00 0.00 -0.01 0.00 -0.04 0.09 0.04 22 1 -0.11 -0.32 0.07 -0.01 -0.01 0.01 0.14 0.09 -0.10 23 1 -0.02 0.05 0.22 0.01 0.00 -0.03 -0.14 -0.02 0.29 24 1 -0.04 -0.01 -0.12 0.01 0.02 -0.01 -0.13 -0.23 0.06 25 1 -0.13 -0.21 -0.06 0.02 0.02 0.00 -0.20 -0.22 -0.02 26 8 0.09 0.07 -0.03 0.00 0.00 0.00 0.03 0.00 0.01 27 1 -0.36 -0.28 0.26 0.00 -0.01 0.01 0.00 0.08 -0.07 28 8 0.04 0.04 0.02 0.00 0.00 0.00 -0.01 0.01 0.05 29 1 0.08 0.15 -0.17 -0.02 -0.01 0.04 0.18 0.11 -0.39 37 38 39 A A A Frequencies -- 922.9908 972.7834 975.4162 Red. masses -- 3.0997 1.3801 2.4957 Frc consts -- 1.5559 0.7695 1.3990 IR Inten -- 13.3147 0.7937 6.7025 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.08 0.13 0.00 0.00 0.00 -0.10 0.05 0.08 2 7 -0.03 -0.01 -0.02 0.00 0.00 0.01 0.06 0.00 -0.02 3 6 0.06 -0.05 0.00 0.00 0.00 -0.02 0.08 -0.08 0.00 4 6 0.02 -0.01 0.00 0.00 0.00 0.03 0.04 0.00 0.00 5 6 -0.02 -0.04 0.00 0.00 0.01 -0.10 0.00 0.05 0.01 6 6 -0.05 0.04 0.00 0.00 -0.01 0.07 -0.03 0.04 0.00 7 6 0.08 0.01 0.00 0.00 -0.01 0.07 -0.03 -0.01 0.00 8 6 0.02 -0.01 0.00 0.00 0.01 -0.10 -0.03 -0.05 0.00 9 6 -0.03 0.02 0.00 0.00 0.00 0.03 0.02 -0.02 0.00 10 6 -0.14 0.00 0.00 0.00 0.00 -0.02 0.06 0.00 0.00 11 8 0.03 0.02 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 12 1 0.01 -0.01 0.00 0.01 -0.05 0.57 -0.05 -0.04 -0.01 13 1 0.10 -0.06 -0.01 0.00 0.03 -0.39 -0.04 -0.01 0.01 14 1 -0.08 0.01 0.00 0.00 0.03 -0.39 -0.06 0.02 0.00 15 1 0.01 -0.05 -0.01 0.01 -0.05 0.57 -0.02 0.07 0.00 16 8 -0.01 0.02 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 17 6 0.01 -0.10 -0.08 0.00 0.00 0.00 0.05 -0.03 0.02 18 7 -0.09 -0.04 0.13 0.00 0.00 0.00 0.00 0.00 -0.07 19 6 0.03 -0.01 0.08 0.00 0.00 0.00 -0.04 0.03 0.01 20 6 0.04 0.07 -0.19 0.00 0.00 0.00 0.14 0.10 0.04 21 6 0.02 -0.04 0.04 0.00 0.00 0.00 -0.13 -0.11 -0.08 22 1 -0.32 -0.12 0.31 0.00 0.00 0.00 0.03 -0.38 -0.16 23 1 -0.09 -0.14 -0.09 0.00 0.00 0.00 -0.09 -0.08 0.30 24 1 -0.14 -0.06 0.04 0.00 0.00 0.00 0.19 0.17 0.26 25 1 -0.02 0.34 -0.23 0.00 0.01 0.00 0.29 0.47 0.17 26 8 0.01 0.02 -0.04 0.00 0.00 0.00 -0.01 -0.02 -0.01 27 1 -0.26 -0.35 0.34 0.00 0.00 0.00 0.03 0.11 -0.13 28 8 0.05 0.04 -0.07 0.00 0.00 0.00 -0.02 0.00 0.00 29 1 0.07 0.09 0.17 0.00 0.00 0.00 -0.15 0.08 0.25 40 41 42 A A A Frequencies -- 997.8800 1008.2781 1039.9767 Red. masses -- 2.8740 1.3023 2.1704 Frc consts -- 1.6861 0.7800 1.3831 IR Inten -- 7.2944 0.0008 1.5094 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.11 0.07 0.00 0.00 0.00 -0.02 0.01 0.02 2 7 -0.03 0.04 -0.01 0.00 0.00 0.00 -0.02 0.02 0.01 3 6 -0.02 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 5 6 -0.02 -0.06 0.00 0.00 0.01 -0.06 0.12 0.05 0.00 6 6 0.01 -0.02 0.00 0.00 -0.01 0.10 -0.09 0.16 0.01 7 6 0.07 0.01 0.00 0.00 0.01 -0.10 -0.16 -0.07 0.00 8 6 0.02 0.03 0.00 0.00 0.00 0.06 0.06 -0.11 -0.01 9 6 -0.04 0.04 0.00 0.00 0.00 0.00 0.02 0.01 0.00 10 6 -0.13 -0.02 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 11 8 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.02 0.04 0.00 0.00 0.03 -0.36 0.50 -0.27 -0.03 13 1 0.08 -0.01 0.00 0.00 -0.05 0.59 -0.15 -0.24 -0.02 14 1 -0.01 -0.04 0.00 -0.01 0.05 -0.59 0.01 0.27 0.03 15 1 -0.01 -0.06 0.00 0.00 -0.03 0.36 0.57 -0.10 -0.02 16 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 17 6 0.03 -0.06 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 18 7 -0.08 -0.02 -0.12 0.00 0.00 0.00 0.00 0.01 0.00 19 6 0.05 -0.05 0.01 0.00 0.00 0.00 0.02 -0.03 -0.01 20 6 -0.12 0.03 0.15 0.00 0.00 0.00 -0.04 0.02 0.01 21 6 0.01 -0.08 -0.12 0.00 0.00 0.00 0.05 -0.01 -0.01 22 1 -0.06 -0.23 -0.04 0.00 0.00 0.00 0.00 0.11 0.01 23 1 0.24 0.14 -0.18 0.00 0.00 0.00 0.05 -0.01 -0.15 24 1 0.21 0.27 -0.25 0.00 0.00 0.00 -0.02 0.02 -0.14 25 1 0.24 -0.31 0.40 0.00 0.00 0.00 0.02 -0.11 0.05 26 8 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.01 0.00 27 1 -0.15 0.05 -0.10 0.00 0.00 0.00 -0.01 0.01 0.01 28 8 -0.02 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.16 0.15 0.29 0.00 0.00 0.00 -0.07 0.03 0.06 43 44 45 A A A Frequencies -- 1067.8726 1104.2007 1105.9816 Red. masses -- 2.3323 2.3748 2.0805 Frc consts -- 1.5670 1.7060 1.4994 IR Inten -- 16.6884 22.4364 12.0533 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.03 -0.01 0.06 -0.01 -0.08 -0.07 0.00 0.15 2 7 -0.06 -0.09 -0.03 0.03 0.06 0.02 -0.01 -0.02 -0.02 3 6 -0.08 0.10 0.01 0.04 -0.04 0.00 0.03 -0.02 0.00 4 6 -0.06 -0.01 0.00 -0.10 -0.07 -0.01 -0.03 -0.03 0.00 5 6 0.03 -0.04 0.00 0.08 0.13 0.01 0.03 0.08 0.01 6 6 0.01 0.02 0.00 -0.02 -0.07 -0.01 -0.01 -0.03 0.00 7 6 -0.03 -0.01 0.00 -0.02 -0.07 -0.01 -0.02 -0.03 0.00 8 6 0.04 -0.01 0.00 0.03 0.17 0.01 0.01 0.07 0.01 9 6 -0.02 0.03 0.00 0.00 -0.09 -0.01 0.03 -0.07 -0.01 10 6 -0.03 0.02 0.00 -0.09 -0.01 0.00 0.01 0.01 0.00 11 8 0.02 0.02 0.00 0.00 0.01 0.00 0.00 0.03 0.00 12 1 0.28 -0.09 -0.01 -0.18 0.25 0.03 -0.17 0.13 0.01 13 1 -0.03 -0.02 0.00 0.06 -0.46 -0.04 0.01 -0.19 -0.02 14 1 0.09 0.09 0.01 -0.31 -0.32 -0.02 -0.14 -0.15 -0.01 15 1 0.24 -0.11 -0.01 0.41 0.03 0.00 0.11 0.05 0.00 16 8 0.04 0.02 0.00 0.02 0.01 0.00 0.01 0.02 0.00 17 6 0.01 0.01 0.01 -0.03 0.02 0.00 0.06 -0.02 0.00 18 7 -0.02 -0.03 -0.02 0.02 0.01 -0.01 -0.04 -0.03 0.02 19 6 -0.05 0.08 0.02 0.00 -0.01 0.01 -0.01 0.04 -0.02 20 6 0.08 -0.10 0.01 0.02 0.04 0.00 -0.01 -0.10 0.00 21 6 -0.12 0.06 -0.02 -0.03 -0.04 0.05 0.03 0.10 -0.11 22 1 -0.02 -0.40 -0.02 -0.19 -0.14 0.20 0.39 0.19 -0.40 23 1 0.01 0.16 0.34 -0.07 -0.07 0.02 0.18 0.23 0.01 24 1 0.08 -0.05 0.37 0.04 0.06 0.04 -0.04 -0.12 0.05 25 1 -0.08 0.18 -0.10 0.07 0.07 0.04 -0.19 -0.13 -0.14 26 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 27 1 -0.04 -0.05 -0.01 0.06 0.04 -0.05 -0.14 -0.12 0.11 28 8 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.01 -0.02 29 1 0.45 -0.08 -0.08 -0.05 -0.03 -0.24 0.06 0.04 0.44 46 47 48 A A A Frequencies -- 1137.9537 1189.0828 1198.6882 Red. masses -- 3.9741 1.2351 2.0741 Frc consts -- 3.0320 1.0289 1.7559 IR Inten -- 38.5721 23.2820 3.0917 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.12 0.04 -0.02 0.01 -0.01 -0.01 0.00 0.01 2 7 0.14 0.32 0.03 0.04 -0.02 0.00 -0.02 -0.03 0.00 3 6 0.01 -0.08 -0.01 0.02 -0.01 0.00 -0.07 0.06 0.01 4 6 0.04 0.03 0.00 -0.06 -0.02 0.00 0.14 0.07 0.01 5 6 -0.01 -0.06 0.00 -0.01 -0.02 0.00 0.07 -0.07 -0.01 6 6 -0.02 0.03 0.00 -0.01 -0.05 0.00 -0.09 0.00 0.00 7 6 0.05 0.01 0.00 0.01 0.05 0.00 0.07 -0.03 0.00 8 6 -0.01 -0.02 0.00 0.02 0.02 0.00 -0.09 -0.02 0.00 9 6 -0.07 0.10 0.01 -0.03 0.04 0.00 -0.05 0.13 0.01 10 6 -0.10 -0.06 0.00 0.02 0.00 0.00 0.10 0.01 0.00 11 8 -0.01 -0.11 -0.01 0.00 -0.01 0.00 -0.01 -0.02 0.00 12 1 0.16 -0.08 -0.01 0.40 -0.11 -0.01 -0.51 0.13 0.01 13 1 0.05 0.03 0.00 -0.08 0.57 0.05 0.11 -0.26 -0.02 14 1 -0.03 0.02 0.00 -0.38 -0.38 -0.03 -0.38 -0.25 -0.02 15 1 0.02 -0.07 -0.01 0.33 -0.14 -0.01 0.53 -0.23 -0.02 16 8 -0.04 -0.08 -0.01 0.01 0.01 0.00 -0.01 -0.02 0.00 17 6 -0.02 0.07 0.00 0.02 0.00 0.00 -0.01 -0.01 0.00 18 7 0.00 -0.02 0.02 -0.01 -0.01 0.01 0.01 0.01 -0.01 19 6 -0.04 0.07 0.00 0.01 -0.01 -0.02 0.00 -0.01 0.01 20 6 0.06 -0.08 -0.01 0.00 0.03 0.00 -0.01 -0.01 0.00 21 6 -0.05 0.07 -0.03 -0.01 -0.02 0.01 0.00 0.01 -0.01 22 1 0.10 -0.12 -0.11 0.10 0.12 -0.10 -0.01 -0.01 0.01 23 1 0.22 0.30 0.00 -0.08 -0.09 0.06 -0.01 0.00 0.02 24 1 0.17 0.06 0.33 -0.03 -0.01 -0.06 -0.05 -0.05 -0.04 25 1 -0.24 -0.09 -0.23 -0.01 -0.02 -0.01 0.04 0.05 0.03 26 8 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 -0.01 -0.10 0.05 -0.03 -0.02 0.03 0.02 0.02 -0.02 28 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.51 -0.06 -0.06 0.01 0.02 0.08 0.04 -0.02 -0.02 49 50 51 A A A Frequencies -- 1204.4017 1215.5951 1241.7840 Red. masses -- 1.9560 1.8241 2.0179 Frc consts -- 1.6717 1.5881 1.8333 IR Inten -- 134.4572 16.4449 8.5406 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.11 0.03 0.02 -0.06 -0.11 0.07 0.01 2 7 0.02 -0.01 0.01 -0.08 0.00 0.01 0.04 -0.08 0.00 3 6 -0.01 0.01 0.00 -0.02 0.01 0.00 0.04 -0.01 0.00 4 6 -0.04 0.00 0.00 0.12 0.04 0.00 -0.10 -0.04 0.00 5 6 -0.02 -0.02 0.00 0.05 0.02 0.00 -0.05 -0.01 0.00 6 6 0.03 0.02 0.00 -0.07 -0.02 0.00 0.06 0.01 0.00 7 6 0.03 -0.05 0.00 -0.04 0.06 0.01 0.03 -0.04 0.00 8 6 -0.02 0.02 0.00 0.02 -0.05 0.00 -0.04 0.04 0.00 9 6 -0.04 0.06 0.00 0.07 -0.10 -0.01 -0.05 0.10 0.01 10 6 0.01 0.00 0.00 -0.01 0.01 0.00 0.07 0.00 0.00 11 8 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 12 1 -0.07 0.04 0.00 -0.15 0.01 0.00 0.14 -0.01 0.00 13 1 0.08 -0.35 -0.03 -0.09 0.30 0.03 0.05 -0.11 -0.01 14 1 0.21 0.18 0.01 -0.26 -0.19 -0.01 0.11 0.05 0.00 15 1 0.04 -0.04 0.00 -0.10 0.08 0.01 0.19 -0.11 -0.01 16 8 0.01 0.00 0.00 -0.02 -0.01 0.00 0.02 0.03 0.00 17 6 0.07 0.02 0.02 0.01 -0.01 0.00 -0.06 -0.05 -0.02 18 7 -0.06 -0.04 0.06 -0.01 -0.01 0.03 0.05 0.03 0.00 19 6 0.00 0.03 -0.10 -0.03 0.06 -0.03 -0.04 0.04 0.04 20 6 0.04 0.10 0.02 0.03 0.00 0.01 0.00 -0.04 -0.01 21 6 -0.05 -0.10 0.06 0.01 -0.06 0.02 0.06 -0.02 -0.02 22 1 0.27 0.31 -0.25 -0.11 -0.07 0.12 -0.25 -0.16 0.24 23 1 -0.14 -0.18 0.05 0.21 0.12 -0.27 0.29 0.20 -0.35 24 1 0.16 0.21 0.04 0.37 0.33 0.30 0.33 0.28 0.29 25 1 -0.23 -0.26 -0.20 -0.25 -0.25 -0.21 -0.19 -0.16 -0.16 26 8 -0.02 -0.01 0.00 -0.01 -0.02 0.00 0.00 -0.01 0.00 27 1 -0.12 -0.12 0.13 0.00 -0.04 0.04 0.13 0.09 -0.07 28 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 29 1 0.10 0.08 0.33 0.01 0.05 0.09 -0.12 0.06 -0.01 52 53 54 A A A Frequencies -- 1285.8648 1319.0366 1342.0815 Red. masses -- 1.7922 1.5737 1.5270 Frc consts -- 1.7460 1.6132 1.6205 IR Inten -- 157.3629 1.4967 18.2724 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.05 -0.01 0.00 0.00 0.04 0.02 0.12 2 7 0.02 0.03 0.00 -0.01 0.00 0.00 -0.03 -0.03 -0.01 3 6 -0.01 0.01 0.00 -0.03 0.03 0.00 0.00 0.00 0.00 4 6 0.02 0.00 0.00 0.08 -0.10 -0.01 0.00 0.00 0.00 5 6 0.01 0.00 0.00 0.07 0.01 0.00 0.01 0.00 0.00 6 6 -0.01 0.00 0.00 -0.01 0.05 0.00 0.00 0.00 0.00 7 6 0.00 0.01 0.00 0.04 0.03 0.00 0.00 0.01 0.00 8 6 0.01 0.00 0.00 -0.05 0.05 0.00 0.00 0.00 0.00 9 6 0.00 -0.01 0.00 -0.12 -0.02 0.00 -0.01 0.00 0.00 10 6 -0.02 0.00 0.00 0.06 0.01 0.00 0.01 0.01 0.00 11 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 12 1 0.01 0.00 0.00 0.56 -0.15 -0.02 0.03 -0.01 0.00 13 1 0.00 0.00 0.00 0.11 -0.36 -0.03 0.01 -0.03 0.00 14 1 -0.02 -0.01 0.00 -0.31 -0.22 -0.02 -0.01 -0.01 0.00 15 1 -0.05 0.02 0.00 -0.52 0.22 0.02 -0.02 0.01 0.00 16 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 17 6 -0.10 -0.09 -0.03 0.00 0.00 0.00 0.03 0.05 0.02 18 7 0.05 0.03 -0.05 0.00 0.00 0.00 -0.02 -0.01 -0.04 19 6 -0.01 -0.03 0.18 0.00 0.00 -0.01 0.00 -0.01 0.09 20 6 0.04 0.05 -0.03 0.00 -0.01 0.00 0.02 0.07 0.02 21 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.02 -0.04 -0.06 22 1 0.09 0.06 -0.09 -0.01 -0.01 0.01 0.08 0.02 -0.13 23 1 -0.10 -0.06 0.10 0.01 0.01 -0.02 -0.17 -0.23 0.14 24 1 -0.15 -0.12 -0.08 0.02 0.01 0.01 0.03 0.07 -0.05 25 1 -0.30 -0.22 -0.30 0.03 0.02 0.02 -0.36 -0.36 -0.29 26 8 0.00 0.00 -0.02 0.00 0.00 0.00 -0.02 -0.01 -0.02 27 1 0.32 0.28 -0.30 -0.01 -0.01 0.01 -0.01 0.00 -0.04 28 8 0.00 0.01 0.02 0.00 0.00 0.00 0.00 -0.01 -0.02 29 1 0.16 0.09 0.56 0.05 0.00 0.01 -0.19 -0.09 -0.66 55 56 57 A A A Frequencies -- 1357.9657 1381.1238 1389.5836 Red. masses -- 3.0251 2.5611 3.3410 Frc consts -- 3.2867 2.8784 3.8010 IR Inten -- 191.5749 78.6416 184.2471 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.12 -0.07 -0.01 -0.02 -0.12 0.05 0.00 2 7 -0.10 0.01 0.01 0.10 -0.02 0.00 0.24 -0.10 0.00 3 6 0.05 -0.05 0.00 -0.05 0.04 0.00 -0.10 0.10 0.01 4 6 -0.01 -0.03 0.00 0.00 0.03 0.00 -0.02 0.08 0.01 5 6 -0.03 0.01 0.00 0.03 -0.01 0.00 0.09 -0.02 0.00 6 6 0.02 0.02 0.00 -0.03 -0.03 0.00 -0.07 -0.07 -0.01 7 6 0.01 -0.02 0.00 0.00 0.04 0.00 -0.01 0.10 0.01 8 6 -0.03 0.01 0.00 0.03 -0.01 0.00 0.08 -0.04 0.00 9 6 0.01 0.02 0.00 -0.02 -0.02 0.00 -0.07 -0.05 0.00 10 6 0.08 0.01 0.00 -0.06 -0.01 0.00 -0.12 -0.01 0.00 11 8 -0.01 -0.01 0.00 0.01 0.00 0.00 0.02 0.02 0.00 12 1 0.05 -0.01 0.00 -0.04 0.01 0.00 -0.07 0.01 0.00 13 1 0.00 0.01 0.00 0.01 -0.04 0.00 0.03 -0.14 -0.01 14 1 -0.02 -0.02 0.00 0.03 0.03 0.00 0.09 0.07 0.01 15 1 0.04 -0.02 0.00 -0.03 0.01 0.00 -0.08 0.03 0.00 16 8 0.00 0.02 0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 17 6 0.22 0.12 0.10 0.09 0.05 0.05 0.03 0.02 0.01 18 7 -0.11 -0.05 -0.10 -0.03 -0.01 -0.09 -0.02 -0.01 0.01 19 6 0.03 -0.03 0.16 -0.01 -0.01 0.18 0.01 -0.01 -0.02 20 6 0.05 0.01 -0.02 -0.13 -0.08 -0.15 0.10 0.05 0.06 21 6 -0.02 0.03 0.05 0.04 -0.01 0.06 -0.06 -0.04 0.01 22 1 -0.18 -0.22 0.20 0.23 0.33 -0.14 -0.09 -0.10 0.04 23 1 0.27 0.31 -0.30 -0.14 -0.17 -0.01 0.40 0.39 -0.28 24 1 -0.33 -0.34 -0.13 0.40 0.44 0.35 -0.31 -0.34 -0.25 25 1 -0.08 -0.05 -0.12 0.21 0.20 0.11 -0.14 -0.06 -0.12 26 8 0.00 0.01 -0.03 0.03 0.02 -0.02 -0.01 0.00 0.00 27 1 -0.20 -0.07 -0.04 -0.10 -0.02 -0.05 0.00 0.01 0.00 28 8 -0.03 -0.02 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.01 29 1 -0.29 0.07 0.22 0.19 -0.05 -0.05 0.02 -0.01 -0.18 58 59 60 A A A Frequencies -- 1402.0004 1407.9856 1425.9352 Red. masses -- 1.6792 2.7596 1.7603 Frc consts -- 1.9447 3.2232 2.1089 IR Inten -- 19.6005 64.7610 136.5511 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 -0.04 0.13 0.02 0.00 0.08 0.02 -0.03 2 7 0.03 0.00 0.00 -0.09 -0.05 0.00 0.07 -0.12 0.00 3 6 0.01 -0.01 0.00 0.07 -0.07 0.00 -0.08 0.07 0.01 4 6 -0.03 0.05 0.00 -0.09 0.10 0.01 0.04 -0.04 0.00 5 6 0.04 -0.01 0.00 0.09 -0.03 0.00 -0.03 0.01 0.00 6 6 -0.04 -0.05 0.00 -0.08 -0.11 -0.01 0.04 0.05 0.00 7 6 0.00 0.06 0.01 0.00 0.14 0.01 -0.01 -0.06 0.00 8 6 0.04 -0.02 0.00 0.09 -0.03 0.00 -0.03 0.01 0.00 9 6 -0.05 -0.02 0.00 -0.14 -0.03 0.00 0.06 0.00 0.00 10 6 0.01 0.00 0.00 0.11 0.02 0.00 -0.08 0.00 0.00 11 8 0.00 -0.01 0.00 -0.01 0.00 0.00 0.02 0.02 0.00 12 1 -0.01 0.00 0.00 0.02 -0.01 0.00 -0.02 0.00 0.00 13 1 0.03 -0.09 -0.01 0.08 -0.25 -0.02 -0.04 0.08 0.01 14 1 0.08 0.06 0.00 0.20 0.13 0.01 -0.12 -0.08 -0.01 15 1 -0.01 0.00 0.00 0.01 0.00 0.00 -0.04 0.01 0.00 16 8 0.00 0.00 0.00 0.00 0.04 0.00 0.02 0.00 0.00 17 6 0.05 0.02 0.01 -0.05 -0.02 -0.02 -0.01 0.01 -0.01 18 7 0.00 0.00 -0.01 0.01 0.00 0.01 0.02 0.01 -0.02 19 6 0.00 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.01 0.00 0.04 -0.02 -0.02 -0.04 -0.01 -0.01 -0.01 21 6 0.11 0.10 -0.09 -0.04 -0.01 0.04 0.01 0.03 -0.01 22 1 -0.35 -0.31 0.33 0.17 0.18 -0.15 -0.03 0.05 0.02 23 1 -0.38 -0.36 0.33 0.08 0.10 -0.02 -0.08 -0.05 0.18 24 1 0.06 0.07 0.02 0.02 0.02 0.07 0.03 0.03 0.04 25 1 -0.12 -0.20 -0.04 0.14 0.13 0.09 0.03 0.02 0.02 26 8 -0.01 -0.01 0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 27 1 -0.15 -0.11 0.12 0.09 0.06 -0.06 -0.11 -0.08 0.09 28 8 -0.01 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 0.01 29 1 0.00 0.01 0.31 -0.72 0.15 0.11 -0.87 0.17 0.22 61 62 63 A A A Frequencies -- 1433.5498 1489.0114 1510.5027 Red. masses -- 1.9502 1.0842 2.5596 Frc consts -- 2.3614 1.4162 3.4408 IR Inten -- 53.4146 16.9468 0.0939 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 2 7 0.01 -0.02 0.00 0.01 0.00 0.00 0.01 0.00 0.00 3 6 -0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 4 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.13 0.13 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.16 0.05 0.01 6 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.09 -0.01 7 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.07 0.05 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.16 0.06 0.01 9 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.18 -0.02 10 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.56 -0.18 -0.02 13 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.14 -0.23 -0.02 14 1 -0.02 -0.01 0.00 0.00 0.00 0.00 0.28 0.13 0.01 15 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.55 -0.19 -0.02 16 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 17 6 0.03 0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 7 -0.16 -0.11 0.12 0.00 -0.01 0.01 0.00 0.00 0.00 19 6 -0.01 0.00 -0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 20 6 -0.02 -0.02 0.01 0.00 0.06 -0.05 0.00 0.00 0.00 21 6 0.03 0.03 -0.02 0.00 0.01 0.00 0.00 0.00 -0.01 22 1 -0.09 -0.05 0.08 0.03 -0.06 -0.02 -0.03 0.04 0.01 23 1 -0.08 -0.08 0.09 -0.03 -0.02 -0.05 0.02 0.01 0.05 24 1 0.07 0.06 -0.03 -0.31 -0.17 0.59 -0.01 0.00 0.01 25 1 0.01 0.05 0.04 0.37 -0.57 0.21 0.01 -0.01 0.00 26 8 0.06 0.04 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 27 1 0.61 0.45 -0.53 0.03 0.02 -0.02 0.00 0.00 0.00 28 8 0.04 0.02 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.14 0.01 0.01 0.01 0.00 -0.02 0.00 0.00 0.00 64 65 66 A A A Frequencies -- 1512.6139 1518.0773 1662.1704 Red. masses -- 2.4240 1.0926 7.0473 Frc consts -- 3.2677 1.4836 11.4715 IR Inten -- 7.7470 5.6459 3.3891 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 2 7 0.00 0.00 0.00 -0.01 0.01 0.00 0.02 -0.01 0.00 3 6 0.03 -0.02 0.00 0.01 0.00 0.00 0.05 -0.02 0.00 4 6 -0.08 0.10 0.01 -0.01 0.00 0.00 -0.04 0.37 0.03 5 6 -0.05 -0.09 -0.01 0.00 0.00 0.00 0.02 -0.19 -0.02 6 6 0.18 0.06 0.00 0.00 0.00 0.00 0.16 0.26 0.02 7 6 -0.10 0.16 0.01 0.00 0.00 0.00 -0.03 -0.31 -0.03 8 6 -0.03 -0.10 -0.01 0.00 0.00 0.00 0.13 0.14 0.01 9 6 0.13 0.01 0.00 0.00 0.01 0.00 -0.25 -0.27 -0.02 10 6 -0.03 0.00 0.00 0.01 0.00 0.00 0.05 -0.01 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 12 1 -0.01 -0.13 -0.01 -0.02 0.00 0.00 -0.01 0.21 0.02 13 1 0.03 -0.65 -0.06 0.00 -0.01 0.00 -0.17 0.39 0.03 14 1 -0.41 -0.48 -0.04 -0.02 -0.01 0.00 -0.37 -0.20 -0.01 15 1 -0.04 -0.12 -0.01 -0.02 0.00 0.00 -0.15 -0.16 -0.01 16 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 17 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 -0.06 -0.05 0.00 0.00 0.00 22 1 0.02 -0.03 -0.01 -0.39 0.55 0.16 0.00 0.00 0.00 23 1 -0.02 -0.01 -0.03 0.33 0.24 0.58 0.00 0.00 -0.01 24 1 0.00 0.00 0.00 -0.02 -0.01 0.06 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.03 -0.05 0.00 0.00 0.00 0.00 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.03 -0.01 0.00 0.06 -0.02 0.00 0.01 0.00 0.00 67 68 69 A A A Frequencies -- 1663.7790 1799.6702 1818.5098 Red. masses -- 6.7971 12.7984 8.9829 Frc consts -- 11.0858 24.4225 17.5024 IR Inten -- 13.1579 541.7102 448.8026 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.02 0.00 0.00 0.00 -0.05 2 7 0.00 0.01 0.00 -0.03 -0.07 0.00 0.00 0.00 0.00 3 6 -0.05 0.01 0.00 0.46 0.49 0.05 -0.01 -0.02 0.00 4 6 0.25 -0.18 -0.02 -0.03 -0.08 -0.01 0.00 0.00 0.00 5 6 -0.33 0.15 0.01 -0.02 0.03 0.00 0.00 0.00 0.00 6 6 0.18 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 7 6 -0.14 0.11 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 8 6 0.35 -0.09 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 9 6 -0.32 0.01 0.00 -0.03 -0.05 0.00 0.00 -0.01 0.00 10 6 0.05 -0.02 0.00 -0.06 0.48 0.03 0.00 0.05 0.01 11 8 -0.01 0.01 0.00 0.02 -0.31 -0.02 0.00 -0.03 0.00 12 1 -0.41 0.18 0.02 -0.03 0.04 0.00 0.00 0.00 0.00 13 1 -0.11 -0.15 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 14 1 -0.02 -0.19 -0.02 0.03 0.01 0.00 0.00 0.00 0.00 15 1 0.43 -0.11 -0.01 0.05 0.02 0.00 0.00 0.00 0.00 16 8 0.01 0.01 0.00 -0.27 -0.31 -0.03 0.01 0.01 0.00 17 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.21 -0.10 0.58 18 7 0.00 0.00 0.00 -0.01 -0.01 0.00 0.07 0.05 -0.06 19 6 0.00 0.00 0.00 0.03 0.02 0.00 -0.23 -0.14 -0.04 20 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.01 0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 22 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 -0.01 23 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.01 24 1 0.00 0.00 -0.01 -0.04 -0.02 0.08 0.01 0.00 0.00 25 1 0.00 0.00 0.00 0.04 -0.06 0.02 -0.06 -0.03 -0.04 26 8 0.00 0.00 0.00 -0.02 -0.01 0.00 0.14 0.09 0.01 27 1 0.00 0.00 0.00 0.00 0.02 -0.02 -0.39 -0.27 0.32 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.13 0.06 -0.36 29 1 0.00 0.00 0.00 -0.06 0.03 -0.01 0.04 0.02 0.12 70 71 72 A A A Frequencies -- 1832.2962 1849.9862 3059.2760 Red. masses -- 11.5955 12.6954 1.0674 Frc consts -- 22.9367 25.5996 5.8858 IR Inten -- 186.0208 90.2896 21.0092 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.02 0.01 0.01 0.00 0.01 0.00 2 7 0.01 0.00 0.00 0.04 -0.02 0.00 0.00 0.00 0.00 3 6 -0.05 -0.04 0.00 -0.32 -0.37 -0.03 0.00 0.00 0.00 4 6 0.01 0.00 0.00 0.06 0.03 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 9 6 0.01 0.00 0.00 0.02 -0.08 -0.01 0.00 0.00 0.00 10 6 -0.01 0.03 0.00 -0.05 0.67 0.05 0.00 0.00 0.00 11 8 0.00 -0.02 0.00 0.02 -0.41 -0.03 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.01 0.03 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 16 8 0.03 0.03 0.00 0.19 0.22 0.02 0.00 0.00 0.00 17 6 -0.12 -0.06 0.29 0.03 0.00 -0.08 0.00 0.00 0.00 18 7 -0.04 -0.02 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 19 6 0.61 0.38 0.05 -0.03 -0.02 0.00 0.00 0.00 0.00 20 6 -0.06 -0.03 -0.03 0.00 0.00 0.00 -0.01 0.01 0.00 21 6 -0.01 -0.01 -0.01 0.00 -0.01 0.01 0.03 -0.06 -0.03 22 1 -0.01 0.01 -0.03 0.00 0.02 0.01 0.24 0.04 0.30 23 1 0.02 0.03 0.00 0.03 0.03 -0.03 -0.61 0.65 0.01 24 1 -0.02 -0.01 0.00 0.02 0.01 -0.04 0.11 -0.12 0.01 25 1 0.17 0.08 0.13 -0.02 0.03 -0.01 0.00 0.00 -0.01 26 8 -0.38 -0.24 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 27 1 0.15 0.12 -0.17 0.03 0.02 -0.02 0.00 0.00 0.00 28 8 0.07 0.03 -0.19 -0.02 -0.01 0.05 0.00 0.00 0.00 29 1 0.04 0.01 0.06 0.13 0.00 0.00 -0.02 -0.14 0.02 73 74 75 A A A Frequencies -- 3081.4644 3096.4731 3114.1775 Red. masses -- 1.0626 1.0830 1.0988 Frc consts -- 5.9450 6.1183 6.2784 IR Inten -- 7.6854 7.4323 17.0228 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.08 -0.01 0.00 0.01 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 6 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 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 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 0.00 0.00 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 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.02 -0.05 0.04 0.00 0.00 0.00 0.00 0.01 -0.01 21 6 -0.01 -0.01 -0.01 0.00 0.01 0.01 -0.07 0.01 -0.06 22 1 0.12 0.02 0.16 -0.08 -0.02 -0.11 0.54 0.12 0.70 23 1 -0.04 0.05 0.00 0.07 -0.07 0.00 0.27 -0.30 -0.02 24 1 -0.57 0.63 -0.06 -0.01 0.01 0.00 0.07 -0.08 0.01 25 1 0.29 0.01 -0.37 -0.01 0.00 0.01 -0.09 -0.01 0.12 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 -0.03 0.00 -0.12 -0.96 0.17 -0.01 -0.08 0.01 76 77 78 A A A Frequencies -- 3137.7531 3198.0407 3210.9587 Red. masses -- 1.1016 1.0870 1.0908 Frc consts -- 6.3900 6.5498 6.6262 IR Inten -- 7.6341 1.8843 8.9752 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 6 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 0.02 0.00 -0.01 -0.03 0.00 6 6 0.00 0.00 0.00 0.04 -0.04 0.00 -0.03 0.04 0.00 7 6 0.00 0.00 0.00 -0.06 -0.01 0.00 -0.05 -0.01 0.00 8 6 0.00 0.00 0.00 0.01 0.02 0.00 0.01 0.03 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 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 -0.07 -0.19 -0.02 -0.12 -0.35 -0.03 13 1 0.00 0.00 0.00 0.66 0.12 0.01 0.59 0.11 0.00 14 1 0.00 0.00 0.00 -0.45 0.50 0.05 0.39 -0.45 -0.04 15 1 0.00 0.00 0.00 -0.07 -0.19 -0.02 0.12 0.36 0.03 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 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.07 -0.03 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.07 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.31 0.35 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 25 1 -0.52 -0.04 0.70 0.00 0.00 0.00 0.00 0.00 0.00 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 80 81 A A A Frequencies -- 3222.8931 3226.0534 3563.9877 Red. masses -- 1.0936 1.0961 1.0765 Frc consts -- 6.6927 6.7214 8.0560 IR Inten -- 4.6623 10.9153 46.3284 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.02 -0.06 0.00 0.02 0.05 0.00 0.00 0.00 0.00 6 6 0.01 -0.01 0.00 -0.02 0.03 0.00 0.00 0.00 0.00 7 6 -0.02 0.00 0.00 -0.03 -0.01 0.00 0.00 0.00 0.00 8 6 -0.02 -0.06 0.00 -0.02 -0.05 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.22 0.63 0.05 0.19 0.57 0.05 0.00 0.00 0.00 13 1 0.20 0.03 0.00 0.37 0.07 0.00 0.00 0.00 0.00 14 1 -0.14 0.15 0.01 0.25 -0.28 -0.03 0.00 0.00 0.00 15 1 0.23 0.64 0.06 -0.20 -0.55 -0.05 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 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 0.06 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 -0.28 -0.82 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 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 6 and mass 12.00000 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 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 8 and mass 15.99491 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 7 and mass 14.00307 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 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 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 8 and mass 15.99491 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 8 and mass 15.99491 Atom 29 has atomic number 1 and mass 1.00783 Molecular mass: 258.06406 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2038.596519 7510.024365 8237.342750 X 0.999932 -0.009458 -0.006871 Y 0.009585 0.999779 0.018710 Z 0.006693 -0.018775 0.999801 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.04249 0.01153 0.01051 Rotational constants (GHZ): 0.88529 0.24031 0.21909 Zero-point vibrational energy 574333.6 (Joules/Mol) 137.26902 (Kcal/Mol) Warning -- explicit consideration of 23 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 37.25 61.22 79.04 162.24 202.74 (Kelvin) 203.40 218.42 259.47 276.97 341.32 368.67 500.44 530.56 561.82 608.85 614.26 673.45 682.05 768.18 772.82 811.87 843.03 870.22 965.05 976.85 987.98 1023.68 1045.24 1055.35 1107.00 1131.90 1152.73 1161.75 1246.60 1310.91 1313.96 1327.98 1399.62 1403.40 1435.72 1450.69 1496.29 1536.43 1588.70 1591.26 1637.26 1710.82 1724.64 1732.86 1748.97 1786.65 1850.07 1897.80 1930.95 1953.81 1987.13 1999.30 2017.16 2025.77 2051.60 2062.56 2142.35 2173.27 2176.31 2184.17 2391.49 2393.80 2589.32 2616.43 2636.26 2661.71 4401.61 4433.53 4455.13 4480.60 4514.52 4601.26 4619.85 4637.02 4641.57 5127.78 Zero-point correction= 0.218752 (Hartree/Particle) Thermal correction to Energy= 0.233645 Thermal correction to Enthalpy= 0.234589 Thermal correction to Gibbs Free Energy= 0.175380 Sum of electronic and zero-point Energies= -911.651931 Sum of electronic and thermal Energies= -911.637038 Sum of electronic and thermal Enthalpies= -911.636093 Sum of electronic and thermal Free Energies= -911.695303 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 146.615 57.666 124.617 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.544 Rotational 0.889 2.981 33.200 Vibrational 144.837 51.705 48.873 Vibration 1 0.593 1.985 6.122 Vibration 2 0.595 1.980 5.137 Vibration 3 0.596 1.976 4.631 Vibration 4 0.607 1.939 3.221 Vibration 5 0.615 1.912 2.791 Vibration 6 0.615 1.912 2.785 Vibration 7 0.619 1.901 2.649 Vibration 8 0.629 1.866 2.325 Vibration 9 0.634 1.850 2.204 Vibration 10 0.656 1.784 1.824 Vibration 11 0.666 1.752 1.687 Vibration 12 0.725 1.580 1.176 Vibration 13 0.741 1.536 1.085 Vibration 14 0.758 1.491 0.998 Vibration 15 0.785 1.420 0.881 Vibration 16 0.789 1.412 0.869 Vibration 17 0.825 1.321 0.743 Vibration 18 0.831 1.308 0.726 Vibration 19 0.889 1.175 0.579 Vibration 20 0.892 1.168 0.571 Vibration 21 0.920 1.109 0.515 Vibration 22 0.943 1.062 0.474 Vibration 23 0.963 1.022 0.441 Q Log10(Q) Ln(Q) Total Bot 0.214330D-80 -80.668917 -185.747046 Total V=0 0.890955D+20 19.949856 45.936240 Vib (Bot) 0.327198D-95 -95.485190 -219.862774 Vib (Bot) 1 0.799875D+01 0.903022 2.079285 Vib (Bot) 2 0.486123D+01 0.686746 1.581291 Vib (Bot) 3 0.376107D+01 0.575312 1.324704 Vib (Bot) 4 0.181524D+01 0.258933 0.596215 Vib (Bot) 5 0.144262D+01 0.159153 0.366464 Vib (Bot) 6 0.143780D+01 0.157698 0.363112 Vib (Bot) 7 0.133497D+01 0.125472 0.288910 Vib (Bot) 8 0.111358D+01 0.046720 0.107576 Vib (Bot) 9 0.103871D+01 0.016496 0.037984 Vib (Bot) 10 0.827589D+00 -0.082185 -0.189238 Vib (Bot) 11 0.759399D+00 -0.119530 -0.275227 Vib (Bot) 12 0.531187D+00 -0.274753 -0.632642 Vib (Bot) 13 0.494129D+00 -0.306160 -0.704959 Vib (Bot) 14 0.459602D+00 -0.337618 -0.777394 Vib (Bot) 15 0.413929D+00 -0.383074 -0.882061 Vib (Bot) 16 0.409090D+00 -0.388181 -0.893821 Vib (Bot) 17 0.360943D+00 -0.442561 -1.019034 Vib (Bot) 18 0.354599D+00 -0.450263 -1.036768 Vib (Bot) 19 0.298450D+00 -0.525128 -1.209152 Vib (Bot) 20 0.295758D+00 -0.529063 -1.218213 Vib (Bot) 21 0.274288D+00 -0.561794 -1.293578 Vib (Bot) 22 0.258517D+00 -0.587512 -1.352795 Vib (Bot) 23 0.245650D+00 -0.609683 -1.403847 Vib (V=0) 0.136014D+06 5.133583 11.820511 Vib (V=0) 1 0.851436D+01 0.930152 2.141755 Vib (V=0) 2 0.538688D+01 0.731337 1.683965 Vib (V=0) 3 0.429416D+01 0.632879 1.457257 Vib (V=0) 4 0.238284D+01 0.377095 0.868292 Vib (V=0) 5 0.202682D+01 0.306814 0.706466 Vib (V=0) 6 0.202226D+01 0.305836 0.704213 Vib (V=0) 7 0.192554D+01 0.284551 0.655204 Vib (V=0) 8 0.172068D+01 0.235699 0.542718 Vib (V=0) 9 0.165279D+01 0.218218 0.502466 Vib (V=0) 10 0.146690D+01 0.166402 0.383154 Vib (V=0) 11 0.140922D+01 0.148980 0.343039 Vib (V=0) 12 0.122949D+01 0.089726 0.206601 Vib (V=0) 13 0.120297D+01 0.080254 0.184791 Vib (V=0) 14 0.117914D+01 0.071566 0.164787 Vib (V=0) 15 0.114910D+01 0.060360 0.138983 Vib (V=0) 16 0.114603D+01 0.059196 0.136304 Vib (V=0) 17 0.111667D+01 0.047924 0.110350 Vib (V=0) 18 0.111298D+01 0.046486 0.107038 Vib (V=0) 19 0.108230D+01 0.034347 0.079088 Vib (V=0) 20 0.108092D+01 0.033795 0.077816 Vib (V=0) 21 0.107029D+01 0.029503 0.067932 Vib (V=0) 22 0.106288D+01 0.026483 0.060980 Vib (V=0) 23 0.105709D+01 0.024110 0.055515 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.162947D+09 8.212046 18.908936 Rotational 0.402000D+07 6.604226 15.206793 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000644 -0.000003577 0.000009401 2 7 -0.000000110 -0.000017557 -0.000022526 3 6 0.000022263 0.000039890 0.000034849 4 6 0.000007230 -0.000006596 -0.000025182 5 6 -0.000000326 0.000000757 -0.000001846 6 6 -0.000003566 -0.000003312 0.000001580 7 6 0.000005506 -0.000000425 0.000001683 8 6 0.000003858 -0.000000711 -0.000004107 9 6 -0.000003980 -0.000016432 -0.000002637 10 6 -0.000005868 0.000030156 0.000009189 11 8 0.000001863 -0.000015874 -0.000001761 12 1 0.000003585 -0.000000549 -0.000002104 13 1 0.000001002 -0.000000954 -0.000001674 14 1 0.000002834 -0.000003100 -0.000001651 15 1 -0.000000517 -0.000002668 0.000001294 16 8 -0.000013995 -0.000022750 0.000003791 17 6 -0.000028238 0.000000096 -0.000000431 18 7 0.000011487 0.000000726 -0.000008091 19 6 0.000003106 0.000004403 0.000001711 20 6 0.000007612 0.000001712 -0.000009107 21 6 0.000005081 0.000009849 0.000005270 22 1 -0.000003477 -0.000002104 0.000000675 23 1 0.000000898 0.000001590 -0.000000206 24 1 -0.000008001 -0.000000994 0.000000500 25 1 -0.000003336 0.000004720 -0.000000652 26 8 -0.000003802 0.000000580 -0.000000007 27 1 -0.000004043 -0.000000608 0.000003244 28 8 0.000007522 -0.000002937 0.000005540 29 1 -0.000005232 0.000006672 0.000003255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039890 RMS 0.000010208 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024520 RMS 0.000004458 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 --- 0.00160 0.00293 0.00411 0.00451 0.00777 Eigenvalues --- 0.00974 0.01417 0.01537 0.01602 0.01661 Eigenvalues --- 0.01774 0.01977 0.02316 0.02334 0.02589 Eigenvalues --- 0.02763 0.02814 0.02961 0.03512 0.03997 Eigenvalues --- 0.04138 0.04188 0.04394 0.04472 0.05068 Eigenvalues --- 0.05460 0.06586 0.06928 0.07816 0.08938 Eigenvalues --- 0.10317 0.10759 0.10819 0.10959 0.12351 Eigenvalues --- 0.12567 0.15186 0.15852 0.16678 0.17238 Eigenvalues --- 0.18828 0.19463 0.19578 0.20033 0.20841 Eigenvalues --- 0.21726 0.21951 0.22352 0.22897 0.23444 Eigenvalues --- 0.24845 0.25334 0.26123 0.26962 0.27440 Eigenvalues --- 0.30327 0.31426 0.32206 0.32455 0.33348 Eigenvalues --- 0.34084 0.34305 0.34346 0.34693 0.34907 Eigenvalues --- 0.36155 0.36230 0.36568 0.36640 0.37446 Eigenvalues --- 0.38637 0.39763 0.41655 0.45463 0.45952 Eigenvalues --- 0.47799 0.51362 0.85091 0.86767 0.87061 Eigenvalues --- 0.88094 Angle between quadratic step and forces= 64.23 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013449 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75862 -0.00001 0.00000 -0.00004 -0.00004 2.75859 R2 2.91319 0.00000 0.00000 -0.00002 -0.00002 2.91317 R3 2.91019 0.00000 0.00000 -0.00001 -0.00001 2.91019 R4 2.06879 0.00000 0.00000 0.00001 0.00001 2.06880 R5 2.65383 0.00002 0.00000 0.00010 0.00010 2.65394 R6 2.67033 0.00000 0.00000 -0.00002 -0.00002 2.67030 R7 2.81633 -0.00002 0.00000 -0.00008 -0.00008 2.81626 R8 2.29889 -0.00002 0.00000 -0.00004 -0.00004 2.29885 R9 2.62123 0.00000 0.00000 0.00000 0.00000 2.62123 R10 2.63903 0.00000 0.00000 0.00001 0.00001 2.63904 R11 2.64775 0.00000 0.00000 0.00000 0.00000 2.64775 R12 2.05128 0.00000 0.00000 0.00000 0.00000 2.05128 R13 2.64736 -0.00001 0.00000 -0.00002 -0.00002 2.64734 R14 2.05264 0.00000 0.00000 0.00000 0.00000 2.05264 R15 2.64781 0.00000 0.00000 0.00000 0.00000 2.64782 R16 2.05264 0.00000 0.00000 0.00000 0.00000 2.05263 R17 2.62113 -0.00001 0.00000 -0.00002 -0.00002 2.62111 R18 2.05128 0.00000 0.00000 -0.00001 -0.00001 2.05127 R19 2.81594 -0.00001 0.00000 -0.00004 -0.00004 2.81590 R20 2.29220 0.00001 0.00000 0.00002 0.00002 2.29221 R21 2.62228 0.00001 0.00000 0.00004 0.00004 2.62233 R22 2.29473 -0.00001 0.00000 -0.00001 -0.00001 2.29472 R23 2.65104 0.00000 0.00000 0.00000 0.00000 2.65104 R24 1.92093 0.00000 0.00000 -0.00001 -0.00001 1.92093 R25 2.86125 0.00000 0.00000 -0.00001 -0.00001 2.86125 R26 2.29408 0.00000 0.00000 0.00000 0.00000 2.29408 R27 2.89668 0.00000 0.00000 0.00000 0.00000 2.89668 R28 2.07164 0.00000 0.00000 -0.00001 -0.00001 2.07163 R29 2.06544 0.00000 0.00000 -0.00001 -0.00001 2.06543 R30 2.06786 0.00000 0.00000 0.00001 0.00001 2.06786 R31 2.07339 0.00000 0.00000 0.00000 0.00000 2.07339 A1 1.91182 0.00001 0.00000 0.00003 0.00003 1.91185 A2 2.00485 0.00000 0.00000 -0.00002 -0.00002 2.00483 A3 1.81028 0.00000 0.00000 -0.00001 -0.00001 1.81027 A4 1.98280 0.00000 0.00000 0.00000 0.00000 1.98280 A5 1.83897 0.00000 0.00000 -0.00004 -0.00004 1.83892 A6 1.89949 0.00001 0.00000 0.00004 0.00004 1.89953 A7 2.19538 0.00001 0.00000 0.00006 0.00006 2.19544 A8 2.12687 -0.00001 0.00000 -0.00006 -0.00006 2.12681 A9 1.95303 0.00000 0.00000 -0.00002 -0.00002 1.95302 A10 1.84615 -0.00001 0.00000 -0.00002 -0.00002 1.84613 A11 2.18570 0.00000 0.00000 -0.00003 -0.00003 2.18567 A12 2.25133 0.00001 0.00000 0.00005 0.00005 2.25138 A13 2.26967 0.00000 0.00000 -0.00001 -0.00001 2.26966 A14 1.89179 0.00001 0.00000 0.00003 0.00003 1.89182 A15 2.12173 0.00000 0.00000 -0.00002 -0.00002 2.12171 A16 2.04775 0.00000 0.00000 0.00001 0.00001 2.04777 A17 2.11093 0.00000 0.00000 0.00001 0.00001 2.11093 A18 2.12450 0.00000 0.00000 -0.00002 -0.00002 2.12448 A19 2.11370 0.00000 0.00000 0.00000 0.00000 2.11370 A20 2.08651 0.00000 0.00000 -0.00001 -0.00001 2.08649 A21 2.08297 0.00000 0.00000 0.00001 0.00001 2.08299 A22 2.11372 0.00000 0.00000 -0.00001 -0.00001 2.11372 A23 2.08291 0.00000 0.00000 0.00001 0.00001 2.08293 A24 2.08655 0.00000 0.00000 0.00000 0.00000 2.08654 A25 2.04777 0.00000 0.00000 0.00001 0.00001 2.04778 A26 2.12443 0.00000 0.00000 0.00001 0.00001 2.12444 A27 2.11098 0.00000 0.00000 -0.00002 -0.00002 2.11096 A28 2.12169 0.00000 0.00000 0.00000 0.00000 2.12170 A29 1.89003 0.00000 0.00000 -0.00001 -0.00001 1.89002 A30 2.27145 0.00000 0.00000 0.00000 0.00000 2.27145 A31 1.84316 0.00000 0.00000 0.00001 0.00001 1.84317 A32 2.18037 0.00000 0.00000 0.00001 0.00001 2.18038 A33 2.25965 0.00000 0.00000 -0.00002 -0.00002 2.25963 A34 2.02995 0.00000 0.00000 -0.00002 -0.00002 2.02993 A35 2.12752 0.00000 0.00000 0.00002 0.00002 2.12754 A36 2.12443 0.00000 0.00000 0.00001 0.00001 2.12444 A37 2.24503 0.00000 0.00000 0.00000 0.00000 2.24502 A38 2.00949 0.00000 0.00000 -0.00003 -0.00003 2.00945 A39 2.00920 0.00000 0.00000 0.00002 0.00002 2.00922 A40 2.00824 0.00000 0.00000 -0.00002 -0.00002 2.00822 A41 2.09658 0.00000 0.00000 0.00001 0.00001 2.09659 A42 2.17818 0.00000 0.00000 0.00001 0.00001 2.17819 A43 1.95578 0.00000 0.00000 -0.00003 -0.00003 1.95575 A44 1.86145 0.00000 0.00000 0.00003 0.00003 1.86148 A45 1.87680 0.00000 0.00000 0.00001 0.00001 1.87681 A46 1.93155 -0.00001 0.00000 -0.00007 -0.00007 1.93148 A47 1.95125 0.00000 0.00000 0.00002 0.00002 1.95128 A48 1.88292 0.00000 0.00000 0.00005 0.00005 1.88296 A49 1.97499 0.00000 0.00000 0.00000 0.00000 1.97499 A50 1.90596 0.00000 0.00000 -0.00003 -0.00003 1.90593 A51 1.87769 0.00000 0.00000 0.00002 0.00002 1.87771 A52 1.93562 0.00000 0.00000 0.00003 0.00003 1.93565 A53 1.90348 0.00000 0.00000 -0.00001 -0.00001 1.90348 A54 1.86178 0.00000 0.00000 -0.00001 -0.00001 1.86177 D1 -0.85731 0.00000 0.00000 0.00010 0.00010 -0.85720 D2 2.13833 0.00000 0.00000 0.00003 0.00003 2.13837 D3 1.39872 0.00000 0.00000 0.00011 0.00011 1.39883 D4 -1.88882 0.00000 0.00000 0.00004 0.00004 -1.88878 D5 -2.81366 0.00000 0.00000 0.00015 0.00015 -2.81351 D6 0.18198 0.00000 0.00000 0.00008 0.00008 0.18206 D7 2.15642 0.00000 0.00000 0.00011 0.00011 2.15653 D8 -1.03873 0.00000 0.00000 0.00020 0.00020 -1.03853 D9 -0.11161 0.00000 0.00000 0.00011 0.00011 -0.11150 D10 2.97643 0.00000 0.00000 0.00020 0.00020 2.97663 D11 -2.18926 0.00000 0.00000 0.00009 0.00009 -2.18917 D12 0.89877 0.00000 0.00000 0.00018 0.00018 0.89896 D13 -1.51651 0.00000 0.00000 -0.00002 -0.00002 -1.51653 D14 0.64856 0.00000 0.00000 0.00000 0.00000 0.64855 D15 2.66282 0.00000 0.00000 -0.00002 -0.00002 2.66279 D16 0.70390 0.00000 0.00000 0.00000 0.00000 0.70390 D17 2.86896 0.00000 0.00000 0.00002 0.00002 2.86898 D18 -1.39996 0.00000 0.00000 0.00000 0.00000 -1.39997 D19 2.74659 0.00000 0.00000 -0.00003 -0.00003 2.74656 D20 -1.37153 0.00000 0.00000 -0.00001 -0.00001 -1.37155 D21 0.64273 0.00000 0.00000 -0.00003 -0.00003 0.64269 D22 3.04033 0.00000 0.00000 -0.00006 -0.00006 3.04028 D23 -0.10413 -0.00001 0.00000 -0.00025 -0.00025 -0.10438 D24 0.03227 0.00000 0.00000 0.00001 0.00001 0.03228 D25 -3.11220 0.00000 0.00000 -0.00018 -0.00018 -3.11238 D26 -3.04813 0.00000 0.00000 0.00004 0.00004 -3.04809 D27 0.09599 0.00000 0.00000 0.00026 0.00026 0.09625 D28 -0.03404 0.00000 0.00000 -0.00002 -0.00002 -0.03406 D29 3.11008 0.00001 0.00000 0.00020 0.00020 3.11029 D30 3.12652 0.00000 0.00000 0.00009 0.00009 3.12661 D31 -0.01716 0.00000 0.00000 0.00000 0.00000 -0.01716 D32 -0.01206 0.00001 0.00000 0.00029 0.00029 -0.01176 D33 3.12745 0.00001 0.00000 0.00020 0.00020 3.12765 D34 3.13886 0.00000 0.00000 -0.00011 -0.00011 3.13875 D35 0.00062 0.00000 0.00000 -0.00010 -0.00010 0.00052 D36 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00042 D37 -3.13865 0.00000 0.00000 0.00000 0.00000 -3.13865 D38 -3.13934 0.00000 0.00000 0.00008 0.00008 -3.13927 D39 -0.00303 0.00000 0.00000 -0.00001 -0.00001 -0.00304 D40 0.00038 0.00000 0.00000 -0.00001 -0.00001 0.00037 D41 3.13669 0.00000 0.00000 -0.00009 -0.00009 3.13660 D42 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D43 -3.13951 0.00000 0.00000 -0.00001 -0.00001 -3.13952 D44 3.13843 0.00000 0.00000 -0.00001 -0.00001 3.13842 D45 -0.00130 0.00000 0.00000 -0.00002 -0.00002 -0.00131 D46 0.00003 0.00000 0.00000 0.00001 0.00001 0.00004 D47 -3.13979 0.00000 0.00000 0.00005 0.00005 -3.13974 D48 3.13976 0.00000 0.00000 0.00002 0.00002 3.13978 D49 -0.00007 0.00000 0.00000 0.00006 0.00006 -0.00001 D50 -0.00008 0.00000 0.00000 -0.00002 -0.00002 -0.00010 D51 -3.13841 0.00000 0.00000 0.00001 0.00001 -3.13839 D52 3.13974 0.00000 0.00000 -0.00006 -0.00006 3.13968 D53 0.00141 0.00000 0.00000 -0.00003 -0.00003 0.00139 D54 -0.00012 0.00000 0.00000 0.00002 0.00002 -0.00010 D55 -3.13515 0.00000 0.00000 0.00012 0.00012 -3.13503 D56 3.13823 0.00000 0.00000 -0.00002 -0.00002 3.13822 D57 0.00320 0.00000 0.00000 0.00009 0.00009 0.00329 D58 0.02194 0.00000 0.00000 0.00001 0.00001 0.02196 D59 -3.12234 -0.00001 0.00000 -0.00022 -0.00022 -3.12256 D60 -3.12553 0.00000 0.00000 -0.00008 -0.00008 -3.12561 D61 0.01337 -0.00001 0.00000 -0.00031 -0.00031 0.01306 D62 -0.31147 0.00000 0.00000 -0.00015 -0.00015 -0.31163 D63 3.05335 0.00000 0.00000 -0.00005 -0.00005 3.05330 D64 2.88357 0.00000 0.00000 -0.00024 -0.00024 2.88333 D65 -0.03479 0.00000 0.00000 -0.00014 -0.00014 -0.03493 D66 0.08516 0.00000 0.00000 0.00006 0.00006 0.08521 D67 -3.03641 0.00000 0.00000 0.00002 0.00002 -3.03638 D68 3.00355 0.00000 0.00000 -0.00005 -0.00005 3.00349 D69 -0.11801 0.00000 0.00000 -0.00008 -0.00008 -0.11810 D70 0.54028 0.00000 0.00000 0.00006 0.00006 0.54034 D71 -1.57590 0.00000 0.00000 0.00015 0.00015 -1.57575 D72 2.69129 0.00000 0.00000 0.00008 0.00008 2.69137 D73 -2.62241 0.00000 0.00000 0.00009 0.00009 -2.62232 D74 1.54460 0.00000 0.00000 0.00018 0.00018 1.54478 D75 -0.47140 0.00000 0.00000 0.00011 0.00011 -0.47129 D76 -0.92484 0.00000 0.00000 -0.00009 -0.00009 -0.92493 D77 -3.07360 0.00000 0.00000 -0.00008 -0.00008 -3.07368 D78 1.16430 0.00000 0.00000 -0.00007 -0.00007 1.16422 D79 1.15044 0.00000 0.00000 -0.00012 -0.00012 1.15032 D80 -0.99832 0.00000 0.00000 -0.00011 -0.00011 -0.99842 D81 -3.04360 0.00000 0.00000 -0.00010 -0.00010 -3.04371 D82 -3.03330 0.00000 0.00000 -0.00010 -0.00010 -3.03340 D83 1.10112 0.00000 0.00000 -0.00008 -0.00008 1.10104 D84 -0.94416 0.00000 0.00000 -0.00008 -0.00008 -0.94424 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000580 0.001800 YES RMS Displacement 0.000134 0.001200 YES Predicted change in Energy=-1.328564D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,17) 1.5416 -DE/DX = 0.0 ! ! R3 R(1,21) 1.54 -DE/DX = 0.0 ! ! R4 R(1,29) 1.0948 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4043 -DE/DX = 0.0 ! ! R6 R(2,10) 1.4131 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4903 -DE/DX = 0.0 ! ! R8 R(3,16) 1.2165 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3871 -DE/DX = 0.0 ! ! R10 R(4,9) 1.3965 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4011 -DE/DX = 0.0 ! ! R12 R(5,15) 1.0855 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4009 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0862 -DE/DX = 0.0 ! ! R15 R(7,8) 1.4012 -DE/DX = 0.0 ! ! R16 R(7,13) 1.0862 -DE/DX = 0.0 ! ! R17 R(8,9) 1.387 -DE/DX = 0.0 ! ! R18 R(8,12) 1.0855 -DE/DX = 0.0 ! ! R19 R(9,10) 1.4901 -DE/DX = 0.0 ! ! R20 R(10,11) 1.213 -DE/DX = 0.0 ! ! R21 R(17,18) 1.3877 -DE/DX = 0.0 ! ! R22 R(17,28) 1.2143 -DE/DX = 0.0 ! ! R23 R(18,19) 1.4029 -DE/DX = 0.0 ! ! R24 R(18,27) 1.0165 -DE/DX = 0.0 ! ! R25 R(19,20) 1.5141 -DE/DX = 0.0 ! ! R26 R(19,26) 1.214 -DE/DX = 0.0 ! ! R27 R(20,21) 1.5329 -DE/DX = 0.0 ! ! R28 R(20,24) 1.0963 -DE/DX = 0.0 ! ! R29 R(20,25) 1.093 -DE/DX = 0.0 ! ! R30 R(21,22) 1.0943 -DE/DX = 0.0 ! ! R31 R(21,23) 1.0972 -DE/DX = 0.0 ! ! A1 A(2,1,17) 109.5393 -DE/DX = 0.0 ! ! A2 A(2,1,21) 114.8694 -DE/DX = 0.0 ! ! A3 A(2,1,29) 103.7215 -DE/DX = 0.0 ! ! A4 A(17,1,21) 113.6062 -DE/DX = 0.0 ! ! A5 A(17,1,29) 105.365 -DE/DX = 0.0 ! ! A6 A(21,1,29) 108.8327 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.7858 -DE/DX = 0.0 ! ! A8 A(1,2,10) 121.8607 -DE/DX = 0.0 ! ! A9 A(3,2,10) 111.9004 -DE/DX = 0.0 ! ! A10 A(2,3,4) 105.7766 -DE/DX = 0.0 ! ! A11 A(2,3,16) 125.2316 -DE/DX = 0.0 ! ! A12 A(4,3,16) 128.9915 -DE/DX = 0.0 ! ! A13 A(3,4,5) 130.0427 -DE/DX = 0.0 ! ! A14 A(3,4,9) 108.3913 -DE/DX = 0.0 ! ! A15 A(5,4,9) 121.5659 -DE/DX = 0.0 ! ! A16 A(4,5,6) 117.3277 -DE/DX = 0.0 ! ! A17 A(4,5,15) 120.9472 -DE/DX = 0.0 ! ! A18 A(6,5,15) 121.7249 -DE/DX = 0.0 ! ! A19 A(5,6,7) 121.1063 -DE/DX = 0.0 ! ! A20 A(5,6,14) 119.548 -DE/DX = 0.0 ! ! A21 A(7,6,14) 119.3456 -DE/DX = 0.0 ! ! A22 A(6,7,8) 121.1074 -DE/DX = 0.0 ! ! A23 A(6,7,13) 119.3422 -DE/DX = 0.0 ! ! A24 A(8,7,13) 119.5503 -DE/DX = 0.0 ! ! A25 A(7,8,9) 117.3287 -DE/DX = 0.0 ! ! A26 A(7,8,12) 121.7208 -DE/DX = 0.0 ! ! A27 A(9,8,12) 120.9503 -DE/DX = 0.0 ! ! A28 A(4,9,8) 121.5641 -DE/DX = 0.0 ! ! A29 A(4,9,10) 108.2905 -DE/DX = 0.0 ! ! A30 A(8,9,10) 130.1446 -DE/DX = 0.0 ! ! A31 A(2,10,9) 105.6051 -DE/DX = 0.0 ! ! A32 A(2,10,11) 124.9262 -DE/DX = 0.0 ! ! A33 A(9,10,11) 129.4685 -DE/DX = 0.0 ! ! A34 A(1,17,18) 116.3077 -DE/DX = 0.0 ! ! A35 A(1,17,28) 121.8982 -DE/DX = 0.0 ! ! A36 A(18,17,28) 121.7206 -DE/DX = 0.0 ! ! A37 A(17,18,19) 128.6305 -DE/DX = 0.0 ! ! A38 A(17,18,27) 115.1351 -DE/DX = 0.0 ! ! A39 A(19,18,27) 115.1188 -DE/DX = 0.0 ! ! A40 A(18,19,20) 115.0634 -DE/DX = 0.0 ! ! A41 A(18,19,26) 120.1253 -DE/DX = 0.0 ! ! A42 A(20,19,26) 124.8003 -DE/DX = 0.0 ! ! A43 A(19,20,21) 112.0581 -DE/DX = 0.0 ! ! A44 A(19,20,24) 106.6534 -DE/DX = 0.0 ! ! A45 A(19,20,25) 107.5325 -DE/DX = 0.0 ! ! A46 A(21,20,24) 110.6699 -DE/DX = 0.0 ! ! A47 A(21,20,25) 111.7985 -DE/DX = 0.0 ! ! A48 A(24,20,25) 107.8831 -DE/DX = 0.0 ! ! A49 A(1,21,20) 113.1588 -DE/DX = 0.0 ! ! A50 A(1,21,22) 109.2035 -DE/DX = 0.0 ! ! A51 A(1,21,23) 107.5838 -DE/DX = 0.0 ! ! A52 A(20,21,22) 110.9027 -DE/DX = 0.0 ! ! A53 A(20,21,23) 109.0616 -DE/DX = 0.0 ! ! A54 A(22,21,23) 106.6721 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) -49.12 -DE/DX = 0.0 ! ! D2 D(17,1,2,10) 122.5175 -DE/DX = 0.0 ! ! D3 D(21,1,2,3) 80.1409 -DE/DX = 0.0 ! ! D4 D(21,1,2,10) -108.2215 -DE/DX = 0.0 ! ! D5 D(29,1,2,3) -161.2106 -DE/DX = 0.0 ! ! D6 D(29,1,2,10) 10.4269 -DE/DX = 0.0 ! ! D7 D(2,1,17,18) 123.5535 -DE/DX = 0.0 ! ! D8 D(2,1,17,28) -59.515 -DE/DX = 0.0 ! ! D9 D(21,1,17,18) -6.3948 -DE/DX = 0.0 ! ! D10 D(21,1,17,28) 170.5367 -DE/DX = 0.0 ! ! D11 D(29,1,17,18) -125.4355 -DE/DX = 0.0 ! ! D12 D(29,1,17,28) 51.496 -DE/DX = 0.0 ! ! D13 D(2,1,21,20) -86.8895 -DE/DX = 0.0 ! ! D14 D(2,1,21,22) 37.1596 -DE/DX = 0.0 ! ! D15 D(2,1,21,23) 152.5682 -DE/DX = 0.0 ! ! D16 D(17,1,21,20) 40.3304 -DE/DX = 0.0 ! ! D17 D(17,1,21,22) 164.3796 -DE/DX = 0.0 ! ! D18 D(17,1,21,23) -80.2119 -DE/DX = 0.0 ! ! D19 D(29,1,21,20) 157.3678 -DE/DX = 0.0 ! ! D20 D(29,1,21,22) -78.5831 -DE/DX = 0.0 ! ! D21 D(29,1,21,23) 36.8254 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) 174.1983 -DE/DX = 0.0 ! ! D23 D(1,2,3,16) -5.9664 -DE/DX = 0.0 ! ! D24 D(10,2,3,4) 1.8488 -DE/DX = 0.0 ! ! D25 D(10,2,3,16) -178.3159 -DE/DX = 0.0 ! ! D26 D(1,2,10,9) -174.6451 -DE/DX = 0.0 ! ! D27 D(1,2,10,11) 5.4998 -DE/DX = 0.0 ! ! D28 D(3,2,10,9) -1.9503 -DE/DX = 0.0 ! ! D29 D(3,2,10,11) 178.1947 -DE/DX = 0.0 ! ! D30 D(2,3,4,5) 179.1362 -DE/DX = 0.0 ! ! D31 D(2,3,4,9) -0.9832 -DE/DX = 0.0 ! ! D32 D(16,3,4,5) -0.6908 -DE/DX = 0.0 ! ! D33 D(16,3,4,9) 179.1898 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) 179.8433 -DE/DX = 0.0 ! ! D35 D(3,4,5,15) 0.0353 -DE/DX = 0.0 ! ! D36 D(9,4,5,6) -0.0237 -DE/DX = 0.0 ! ! D37 D(9,4,5,15) -179.8317 -DE/DX = 0.0 ! ! D38 D(3,4,9,8) -179.871 -DE/DX = 0.0 ! ! D39 D(3,4,9,10) -0.1735 -DE/DX = 0.0 ! ! D40 D(5,4,9,8) 0.0217 -DE/DX = 0.0 ! ! D41 D(5,4,9,10) 179.7192 -DE/DX = 0.0 ! ! D42 D(4,5,6,7) 0.0122 -DE/DX = 0.0 ! ! D43 D(4,5,6,14) -179.8807 -DE/DX = 0.0 ! ! D44 D(15,5,6,7) 179.8186 -DE/DX = 0.0 ! ! D45 D(15,5,6,14) -0.0743 -DE/DX = 0.0 ! ! D46 D(5,6,7,8) 0.0018 -DE/DX = 0.0 ! ! D47 D(5,6,7,13) -179.8969 -DE/DX = 0.0 ! ! D48 D(14,6,7,8) 179.8949 -DE/DX = 0.0 ! ! D49 D(14,6,7,13) -0.0038 -DE/DX = 0.0 ! ! D50 D(6,7,8,9) -0.0046 -DE/DX = 0.0 ! ! D51 D(6,7,8,12) -179.8175 -DE/DX = 0.0 ! ! D52 D(13,7,8,9) 179.8938 -DE/DX = 0.0 ! ! D53 D(13,7,8,12) 0.081 -DE/DX = 0.0 ! ! D54 D(7,8,9,4) -0.0068 -DE/DX = 0.0 ! ! D55 D(7,8,9,10) -179.6311 -DE/DX = 0.0 ! ! D56 D(12,8,9,4) 179.8076 -DE/DX = 0.0 ! ! D57 D(12,8,9,10) 0.1833 -DE/DX = 0.0 ! ! D58 D(4,9,10,2) 1.2572 -DE/DX = 0.0 ! ! D59 D(4,9,10,11) -178.8967 -DE/DX = 0.0 ! ! D60 D(8,9,10,2) -179.0799 -DE/DX = 0.0 ! ! D61 D(8,9,10,11) 0.7661 -DE/DX = 0.0 ! ! D62 D(1,17,18,19) -17.8462 -DE/DX = 0.0 ! ! D63 D(1,17,18,27) 174.9441 -DE/DX = 0.0 ! ! D64 D(28,17,18,19) 165.2165 -DE/DX = 0.0 ! ! D65 D(28,17,18,27) -1.9933 -DE/DX = 0.0 ! ! D66 D(17,18,19,20) 4.8791 -DE/DX = 0.0 ! ! D67 D(17,18,19,26) -173.9732 -DE/DX = 0.0 ! ! D68 D(27,18,19,20) 172.0906 -DE/DX = 0.0 ! ! D69 D(27,18,19,26) -6.7618 -DE/DX = 0.0 ! ! D70 D(18,19,20,21) 30.9558 -DE/DX = 0.0 ! ! D71 D(18,19,20,24) -90.2922 -DE/DX = 0.0 ! ! D72 D(18,19,20,25) 154.1998 -DE/DX = 0.0 ! ! D73 D(26,19,20,21) -150.2531 -DE/DX = 0.0 ! ! D74 D(26,19,20,24) 88.4989 -DE/DX = 0.0 ! ! D75 D(26,19,20,25) -27.0091 -DE/DX = 0.0 ! ! D76 D(19,20,21,1) -52.9895 -DE/DX = 0.0 ! ! D77 D(19,20,21,22) -176.1044 -DE/DX = 0.0 ! ! D78 D(19,20,21,23) 66.7093 -DE/DX = 0.0 ! ! D79 D(24,20,21,1) 65.9156 -DE/DX = 0.0 ! ! D80 D(24,20,21,22) -57.1993 -DE/DX = 0.0 ! ! D81 D(24,20,21,23) -174.3856 -DE/DX = 0.0 ! ! D82 D(25,20,21,1) -173.7953 -DE/DX = 0.0 ! ! D83 D(25,20,21,22) 63.0898 -DE/DX = 0.0 ! ! 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