Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/572037/Gau-18575.inp" -scrdir="/scratch/webmo-13362/572037/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 18576. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 10-Feb-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 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=2,25=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; 1/18=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=2,25=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; 1/18=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; ---------------------------- C10H10O3N(+1) para-arenium 2 ---------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 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 3 B7 4 A6 5 D5 0 C 8 B8 3 A7 4 D6 0 C 1 B9 2 A8 3 D7 0 H 10 B10 1 A9 2 D8 0 H 10 B11 1 A10 2 D9 0 H 9 B12 10 A11 1 D10 0 H 9 B13 10 A12 1 D11 0 H 7 B14 8 A13 3 D12 0 N 6 B15 5 A14 4 D13 0 O 16 B16 6 A15 5 D14 0 O 16 B17 6 A16 5 D15 0 H 6 B18 5 A17 4 D16 0 H 5 B19 6 A18 7 D17 0 H 4 B20 5 A19 6 D18 0 O 2 B21 3 A20 4 D19 0 H 1 B22 2 A21 3 D20 0 H 1 B23 2 A22 3 D21 0 Variables: B1 1.52136 B2 1.3648 B3 1.34763 B4 1.34289 B5 1.50199 B6 1.54319 B7 1.34612 B8 1.50581 B9 1.52831 B10 1.11695 B11 1.11666 B12 1.1156 B13 1.11537 B14 1.09162 B15 1.52 B16 1.258 B17 1.48 B18 1.52 B19 1.10471 B20 1.10393 B21 1.21272 B22 1.11623 B23 1.11566 A1 120.52574 A2 118.31371 A3 124.66319 A4 124.83005 A5 109.44811 A6 121.51882 A7 124.06368 A8 112.03518 A9 109.49903 A10 110.98613 A11 109.40375 A12 110.74885 A13 120.33971 A14 109.93512 A15 120. A16 120. A17 109.54447 A18 116.08609 A19 114.87111 A20 122.12964 A21 109.65552 A22 107.82269 D1 -179.26475 D2 -179.99393 D3 0.72201 D4 5.76489 D5 0.09161 D6 178.57693 D7 27.98594 D8 66.55684 D9 -174.86675 D10 172.56362 D11 -68.62747 D12 -161.80474 D13 -114.62873 D14 -96.23858 D15 83.76142 D16 125.4258 D17 -174.45474 D18 -179.73964 D19 1.51545 D20 149.63223 D21 -93.65303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5214 estimate D2E/DX2 ! ! R2 R(1,10) 1.5283 estimate D2E/DX2 ! ! R3 R(1,23) 1.1162 estimate D2E/DX2 ! ! R4 R(1,24) 1.1157 estimate D2E/DX2 ! ! R5 R(2,3) 1.3648 estimate D2E/DX2 ! ! R6 R(2,22) 1.2127 estimate D2E/DX2 ! ! R7 R(3,4) 1.3476 estimate D2E/DX2 ! ! R8 R(3,8) 1.3461 estimate D2E/DX2 ! ! R9 R(4,5) 1.3429 estimate D2E/DX2 ! ! R10 R(4,21) 1.1039 estimate D2E/DX2 ! ! R11 R(5,6) 1.502 estimate D2E/DX2 ! ! R12 R(5,20) 1.1047 estimate D2E/DX2 ! ! R13 R(6,7) 1.5432 estimate D2E/DX2 ! ! R14 R(6,16) 1.52 estimate D2E/DX2 ! ! R15 R(6,19) 1.52 estimate D2E/DX2 ! ! R16 R(7,8) 1.5454 estimate D2E/DX2 ! ! R17 R(7,15) 1.0916 estimate D2E/DX2 ! ! R18 R(8,9) 1.5058 estimate D2E/DX2 ! ! R19 R(9,10) 1.5276 estimate D2E/DX2 ! ! R20 R(9,13) 1.1156 estimate D2E/DX2 ! ! R21 R(9,14) 1.1154 estimate D2E/DX2 ! ! R22 R(10,11) 1.1169 estimate D2E/DX2 ! ! R23 R(10,12) 1.1167 estimate D2E/DX2 ! ! R24 R(16,17) 1.258 estimate D2E/DX2 ! ! R25 R(16,18) 1.48 estimate D2E/DX2 ! ! A1 A(2,1,10) 112.0352 estimate D2E/DX2 ! ! A2 A(2,1,23) 109.6555 estimate D2E/DX2 ! ! A3 A(2,1,24) 107.8227 estimate D2E/DX2 ! ! A4 A(10,1,23) 109.3789 estimate D2E/DX2 ! ! A5 A(10,1,24) 110.37 estimate D2E/DX2 ! ! A6 A(23,1,24) 107.4627 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.5257 estimate D2E/DX2 ! ! A8 A(1,2,22) 117.3403 estimate D2E/DX2 ! ! A9 A(3,2,22) 122.1296 estimate D2E/DX2 ! ! A10 A(2,3,4) 118.3137 estimate D2E/DX2 ! ! A11 A(2,3,8) 120.1674 estimate D2E/DX2 ! ! A12 A(4,3,8) 121.5188 estimate D2E/DX2 ! ! A13 A(3,4,5) 124.6632 estimate D2E/DX2 ! ! A14 A(3,4,21) 120.4641 estimate D2E/DX2 ! ! A15 A(5,4,21) 114.8711 estimate D2E/DX2 ! ! A16 A(4,5,6) 124.83 estimate D2E/DX2 ! ! A17 A(4,5,20) 119.0835 estimate D2E/DX2 ! ! A18 A(6,5,20) 116.0861 estimate D2E/DX2 ! ! A19 A(5,6,7) 109.4481 estimate D2E/DX2 ! ! A20 A(5,6,16) 109.9351 estimate D2E/DX2 ! ! A21 A(5,6,19) 109.5445 estimate D2E/DX2 ! ! A22 A(7,6,16) 109.5702 estimate D2E/DX2 ! ! A23 A(7,6,19) 109.1692 estimate D2E/DX2 ! ! A24 A(16,6,19) 109.1574 estimate D2E/DX2 ! ! A25 A(6,7,8) 119.2409 estimate D2E/DX2 ! ! A26 A(6,7,15) 120.3163 estimate D2E/DX2 ! ! A27 A(8,7,15) 120.3397 estimate D2E/DX2 ! ! A28 A(3,8,7) 118.8116 estimate D2E/DX2 ! ! A29 A(3,8,9) 124.0637 estimate D2E/DX2 ! ! A30 A(7,8,9) 116.8451 estimate D2E/DX2 ! ! A31 A(8,9,10) 110.3294 estimate D2E/DX2 ! ! A32 A(8,9,13) 109.9149 estimate D2E/DX2 ! ! A33 A(8,9,14) 108.5045 estimate D2E/DX2 ! ! A34 A(10,9,13) 109.4038 estimate D2E/DX2 ! ! A35 A(10,9,14) 110.7488 estimate D2E/DX2 ! ! A36 A(13,9,14) 107.8992 estimate D2E/DX2 ! ! A37 A(1,10,9) 108.1862 estimate D2E/DX2 ! ! A38 A(1,10,11) 109.499 estimate D2E/DX2 ! ! A39 A(1,10,12) 110.9861 estimate D2E/DX2 ! ! A40 A(9,10,11) 109.8251 estimate D2E/DX2 ! ! A41 A(9,10,12) 110.7943 estimate D2E/DX2 ! ! A42 A(11,10,12) 107.5443 estimate D2E/DX2 ! ! A43 A(6,16,17) 120.0 estimate D2E/DX2 ! ! A44 A(6,16,18) 120.0 estimate D2E/DX2 ! ! A45 A(17,16,18) 120.0 estimate D2E/DX2 ! ! D1 D(10,1,2,3) 27.9859 estimate D2E/DX2 ! ! D2 D(10,1,2,22) -152.7579 estimate D2E/DX2 ! ! D3 D(23,1,2,3) 149.6322 estimate D2E/DX2 ! ! D4 D(23,1,2,22) -31.1116 estimate D2E/DX2 ! ! D5 D(24,1,2,3) -93.653 estimate D2E/DX2 ! ! D6 D(24,1,2,22) 85.6032 estimate D2E/DX2 ! ! D7 D(2,1,10,9) -53.1148 estimate D2E/DX2 ! ! D8 D(2,1,10,11) 66.5568 estimate D2E/DX2 ! ! D9 D(2,1,10,12) -174.8667 estimate D2E/DX2 ! ! D10 D(23,1,10,9) -174.9197 estimate D2E/DX2 ! ! D11 D(23,1,10,11) -55.248 estimate D2E/DX2 ! ! D12 D(23,1,10,12) 63.3284 estimate D2E/DX2 ! ! D13 D(24,1,10,9) 67.0506 estimate D2E/DX2 ! ! D14 D(24,1,10,11) -173.2778 estimate D2E/DX2 ! ! D15 D(24,1,10,12) -54.7013 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -179.2648 estimate D2E/DX2 ! ! D17 D(1,2,3,8) 0.6509 estimate D2E/DX2 ! ! D18 D(22,2,3,4) 1.5155 estimate D2E/DX2 ! ! D19 D(22,2,3,8) -178.5689 estimate D2E/DX2 ! ! D20 D(2,3,4,5) -179.9939 estimate D2E/DX2 ! ! D21 D(2,3,4,21) 0.492 estimate D2E/DX2 ! ! D22 D(8,3,4,5) 0.0916 estimate D2E/DX2 ! ! D23 D(8,3,4,21) -179.4225 estimate D2E/DX2 ! ! D24 D(2,3,8,7) 172.3888 estimate D2E/DX2 ! ! D25 D(2,3,8,9) -1.336 estimate D2E/DX2 ! ! D26 D(4,3,8,7) -7.6983 estimate D2E/DX2 ! ! D27 D(4,3,8,9) 178.5769 estimate D2E/DX2 ! ! D28 D(3,4,5,6) 0.722 estimate D2E/DX2 ! ! D29 D(3,4,5,20) -179.0523 estimate D2E/DX2 ! ! D30 D(21,4,5,6) -179.7396 estimate D2E/DX2 ! ! D31 D(21,4,5,20) 0.4861 estimate D2E/DX2 ! ! D32 D(4,5,6,7) 5.7649 estimate D2E/DX2 ! ! D33 D(4,5,6,16) -114.6287 estimate D2E/DX2 ! ! D34 D(4,5,6,19) 125.4258 estimate D2E/DX2 ! ! D35 D(20,5,6,7) -174.4547 estimate D2E/DX2 ! ! D36 D(20,5,6,16) 65.1516 estimate D2E/DX2 ! ! D37 D(20,5,6,19) -54.7938 estimate D2E/DX2 ! ! D38 D(5,6,7,8) -12.6139 estimate D2E/DX2 ! ! D39 D(5,6,7,15) 163.7081 estimate D2E/DX2 ! ! D40 D(16,6,7,8) 108.0021 estimate D2E/DX2 ! ! D41 D(16,6,7,15) -75.6759 estimate D2E/DX2 ! ! D42 D(19,6,7,8) -132.5052 estimate D2E/DX2 ! ! D43 D(19,6,7,15) 43.8167 estimate D2E/DX2 ! ! D44 D(5,6,16,17) -96.2386 estimate D2E/DX2 ! ! D45 D(5,6,16,18) 83.7614 estimate D2E/DX2 ! ! D46 D(7,6,16,17) 143.4417 estimate D2E/DX2 ! ! D47 D(7,6,16,18) -36.5583 estimate D2E/DX2 ! ! D48 D(19,6,16,17) 23.9418 estimate D2E/DX2 ! ! D49 D(19,6,16,18) -156.0582 estimate D2E/DX2 ! ! D50 D(6,7,8,3) 14.5163 estimate D2E/DX2 ! ! D51 D(6,7,8,9) -171.3085 estimate D2E/DX2 ! ! D52 D(15,7,8,3) -161.8047 estimate D2E/DX2 ! ! D53 D(15,7,8,9) 12.3705 estimate D2E/DX2 ! ! D54 D(3,8,9,10) -26.3828 estimate D2E/DX2 ! ! D55 D(3,8,9,13) -147.1167 estimate D2E/DX2 ! ! D56 D(3,8,9,14) 95.1107 estimate D2E/DX2 ! ! D57 D(7,8,9,10) 159.7793 estimate D2E/DX2 ! ! D58 D(7,8,9,13) 39.0454 estimate D2E/DX2 ! ! D59 D(7,8,9,14) -78.7272 estimate D2E/DX2 ! ! D60 D(8,9,10,1) 51.5245 estimate D2E/DX2 ! ! D61 D(8,9,10,11) -67.9418 estimate D2E/DX2 ! ! D62 D(8,9,10,12) 173.3944 estimate D2E/DX2 ! ! D63 D(13,9,10,1) 172.5636 estimate D2E/DX2 ! ! D64 D(13,9,10,11) 53.0973 estimate D2E/DX2 ! ! D65 D(13,9,10,12) -65.5664 estimate D2E/DX2 ! ! D66 D(14,9,10,1) -68.6275 estimate D2E/DX2 ! ! D67 D(14,9,10,11) 171.9062 estimate D2E/DX2 ! ! D68 D(14,9,10,12) 53.2425 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 144 maximum allowed number of steps= 144. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.521364 3 6 0 1.175640 0.000000 2.214580 4 6 0 1.123674 -0.015224 3.561119 5 6 0 2.197915 -0.017013 4.366942 6 6 0 3.623777 0.013176 3.895791 7 6 0 3.654857 0.192217 2.363334 8 6 0 2.349434 0.013221 1.555736 9 6 0 2.474595 -0.000458 0.055202 10 6 0 1.251013 -0.664782 -0.573386 11 1 0 1.241680 -1.753714 -0.324980 12 1 0 1.278118 -0.573550 -1.685984 13 1 0 3.393617 -0.557412 -0.244399 14 1 0 2.579798 1.051309 -0.300850 15 1 0 4.574747 0.500894 1.863171 16 7 0 4.321173 -1.284208 4.271068 17 8 0 5.012352 -1.346088 5.320356 18 8 0 4.187064 -2.474652 3.402011 19 1 0 4.350666 1.177292 4.549142 20 1 0 2.048374 -0.046064 5.461099 21 1 0 0.151380 -0.035508 4.083509 22 8 0 -1.077166 0.013984 2.078336 23 1 0 -0.906963 -0.531426 -0.375459 24 1 0 -0.067672 1.059964 -0.341474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521364 0.000000 3 C 2.507288 1.364800 0.000000 4 C 3.734226 2.328836 1.347628 0.000000 5 C 4.888896 3.595614 2.382855 1.342887 0.000000 6 C 5.320632 4.332418 2.969852 2.522564 1.501992 7 C 4.356636 3.755509 2.491103 2.807955 2.486142 8 C 2.817859 2.349722 1.346121 2.350501 2.815449 9 C 2.475211 2.876326 2.519960 3.757215 4.320640 10 C 1.528313 2.528823 2.867119 4.187156 5.071792 11 H 2.173222 2.833067 3.086946 4.258878 5.093589 12 H 2.192051 3.499946 3.943838 5.278984 6.147656 13 H 3.447764 3.865910 3.358081 4.464143 4.794393 14 H 2.801985 3.328825 3.066643 4.262933 4.803690 15 H 4.964938 4.614763 3.453739 3.880632 3.490906 16 N 6.209971 5.280398 3.971487 3.512598 2.474510 17 O 7.432484 6.431794 5.116460 4.470786 3.255226 18 O 5.935410 5.214618 4.074625 3.931725 3.305722 19 H 6.403827 5.429710 4.113026 3.579352 2.468582 20 H 5.832801 4.440662 3.362094 2.113278 1.104711 21 H 4.086469 2.566860 2.131494 1.103929 2.066151 22 O 2.340932 1.212725 2.256965 2.653902 3.995602 23 H 1.116228 2.168625 3.365702 4.459440 5.691683 24 H 1.115665 2.144357 3.033605 4.219665 5.334974 6 7 8 9 10 6 C 0.000000 7 C 1.543193 0.000000 8 C 2.664547 1.545440 0.000000 9 C 4.008857 2.599542 1.505808 0.000000 10 C 5.105211 3.890661 2.489855 1.527613 0.000000 11 H 5.158604 4.103304 2.808250 2.176815 1.116945 12 H 6.082974 4.757338 3.464212 2.188999 1.116661 13 H 4.185656 2.725888 2.157876 1.115598 2.170371 14 H 4.447405 2.998612 2.139535 1.115371 2.187444 15 H 2.296466 1.091623 2.298774 2.816158 4.282852 16 N 1.520000 2.502649 3.597791 4.778220 5.768735 17 O 2.409382 3.599049 4.807413 5.997731 7.024816 18 O 2.598153 2.911062 3.602101 4.500591 5.263061 19 H 1.520000 2.496452 3.784239 5.010213 6.264293 20 H 2.221620 3.497673 3.917399 5.422866 6.118301 21 H 3.477808 3.909631 3.350142 4.650357 4.826163 22 O 5.040041 4.743947 3.466222 4.087577 3.593435 23 H 6.250422 5.369810 3.824954 3.449975 2.171133 24 H 5.716378 4.682542 3.246148 2.782978 2.183452 11 12 13 14 15 11 H 0.000000 12 H 1.801790 0.000000 13 H 2.463425 2.560031 0.000000 14 H 3.107941 2.500626 1.803738 0.000000 15 H 4.580458 4.961722 2.637599 2.994289 0.000000 16 N 5.552239 6.726936 4.666694 5.421205 3.008131 17 O 6.801025 7.976848 5.848830 6.577446 3.943978 18 O 4.804737 6.161481 4.195435 5.359747 3.372269 19 H 6.481793 7.168178 5.186827 5.164714 2.778878 20 H 6.086504 7.207796 5.884205 5.889542 4.430215 21 H 4.855488 5.903057 5.432796 5.128450 4.978333 22 O 3.778589 4.479137 5.070453 4.484413 5.676927 23 H 2.472489 2.548299 4.302655 3.829898 6.010515 24 H 3.103460 2.507434 3.821760 2.647796 5.169630 16 17 18 19 20 16 N 0.000000 17 O 1.258000 0.000000 18 O 1.480000 2.373774 0.000000 19 H 2.477333 2.720302 3.831366 0.000000 20 H 2.848647 3.239604 3.835607 2.762031 0.000000 21 H 4.356788 5.184251 4.764515 4.395645 2.344451 22 O 5.969543 7.031552 5.971394 6.076144 4.606050 23 H 7.034934 8.254955 6.632836 7.403653 6.560107 24 H 6.784736 7.978224 6.679070 6.591935 6.274616 21 22 23 24 21 H 0.000000 22 O 2.352126 0.000000 23 H 4.609602 2.519435 0.000000 24 H 4.563828 2.822877 1.799469 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.266355 -0.215031 0.145953 2 6 0 -2.218922 0.888258 0.159471 3 6 0 -0.916525 0.611368 -0.140150 4 6 0 -0.023146 1.619514 -0.099970 5 6 0 1.285938 1.491196 -0.370489 6 6 0 1.956791 0.209572 -0.774686 7 6 0 0.890818 -0.889194 -0.969258 8 6 0 -0.548711 -0.642359 -0.464069 9 6 0 -1.491459 -1.816077 -0.496748 10 6 0 -2.661617 -1.583631 0.457349 11 1 0 -2.298164 -1.599087 1.513393 12 1 0 -3.425269 -2.391552 0.352325 13 1 0 -0.950937 -2.745991 -0.200682 14 1 0 -1.854946 -1.949148 -1.542799 15 1 0 1.135689 -1.804723 -1.511002 16 7 0 2.941703 -0.221163 0.299937 17 8 0 4.160536 0.069966 0.189234 18 8 0 2.466777 -0.983067 1.476519 19 1 0 2.704065 0.417075 -2.081944 20 1 0 1.939600 2.378459 -0.293822 21 1 0 -0.342192 2.639355 0.177147 22 8 0 -2.594025 2.009072 0.431085 23 1 0 -4.064302 0.015648 0.891629 24 1 0 -3.742637 -0.221371 -0.862919 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4229597 0.4442488 0.3802234 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 862.7508229839 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 230 RedAO= T EigKep= 5.78D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. EnCoef did 3 forward-backward iterations EnCoef did 100 forward-backward iterations Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. EnCoef did 3 forward-backward iterations Restarting incremental Fock formation. SCF Done: E(RB3LYP) = -666.924644236 A.U. after 26 cycles NFock= 26 Conv=0.35D-08 -V/T= 2.0101 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.39353 -19.35311 -19.31887 -14.74276 -10.50167 Alpha occ. eigenvalues -- -10.48115 -10.43785 -10.43529 -10.42867 -10.42075 Alpha occ. eigenvalues -- -10.39506 -10.36727 -10.34366 -10.34049 -1.33545 Alpha occ. eigenvalues -- -1.22495 -1.12705 -1.09142 -1.02918 -0.98776 Alpha occ. eigenvalues -- -0.93811 -0.92078 -0.87245 -0.82942 -0.80328 Alpha occ. eigenvalues -- -0.78379 -0.73175 -0.70749 -0.69864 -0.67911 Alpha occ. eigenvalues -- -0.65802 -0.65118 -0.64094 -0.63571 -0.61419 Alpha occ. eigenvalues -- -0.60966 -0.59437 -0.58570 -0.58015 -0.56185 Alpha occ. eigenvalues -- -0.55362 -0.52379 -0.50949 -0.49429 -0.48848 Alpha occ. eigenvalues -- -0.47877 -0.46234 -0.45008 -0.43785 -0.41859 Alpha virt. eigenvalues -- -0.35853 -0.28717 -0.22832 -0.20613 -0.18843 Alpha virt. eigenvalues -- -0.11339 -0.06993 -0.06367 -0.04916 -0.04797 Alpha virt. eigenvalues -- -0.01965 -0.01791 -0.00825 0.00761 0.01130 Alpha virt. eigenvalues -- 0.02606 0.03192 0.03591 0.04964 0.06290 Alpha virt. eigenvalues -- 0.07155 0.08801 0.09073 0.11772 0.12577 Alpha virt. eigenvalues -- 0.16529 0.20807 0.24720 0.25622 0.29429 Alpha virt. eigenvalues -- 0.30464 0.32929 0.34039 0.34688 0.35167 Alpha virt. eigenvalues -- 0.36691 0.37082 0.38810 0.39982 0.40897 Alpha virt. eigenvalues -- 0.41840 0.42140 0.44369 0.45243 0.45863 Alpha virt. eigenvalues -- 0.47906 0.51147 0.52386 0.53011 0.53816 Alpha virt. eigenvalues -- 0.55521 0.56295 0.58750 0.60166 0.60310 Alpha virt. eigenvalues -- 0.62772 0.64114 0.64877 0.66293 0.67382 Alpha virt. eigenvalues -- 0.67976 0.68970 0.69436 0.70867 0.71658 Alpha virt. eigenvalues -- 0.74003 0.74312 0.76333 0.77368 0.77794 Alpha virt. eigenvalues -- 0.78546 0.80737 0.80798 0.82624 0.85274 Alpha virt. eigenvalues -- 0.86658 0.87383 0.89454 0.89970 0.92235 Alpha virt. eigenvalues -- 0.94131 0.96855 0.99355 1.03804 1.04667 Alpha virt. eigenvalues -- 1.06175 1.10982 1.11421 1.15557 1.16826 Alpha virt. eigenvalues -- 1.17055 1.19333 1.23021 1.26243 1.27761 Alpha virt. eigenvalues -- 1.28521 1.31473 1.34394 1.38723 1.40640 Alpha virt. eigenvalues -- 1.44074 1.45527 1.48728 1.49615 1.52718 Alpha virt. eigenvalues -- 1.55309 1.57290 1.58136 1.58419 1.60521 Alpha virt. eigenvalues -- 1.61121 1.62048 1.64784 1.65642 1.66501 Alpha virt. eigenvalues -- 1.68572 1.69167 1.71166 1.72974 1.74048 Alpha virt. eigenvalues -- 1.74945 1.76324 1.77319 1.78920 1.79893 Alpha virt. eigenvalues -- 1.82074 1.86482 1.88144 1.90089 1.93009 Alpha virt. eigenvalues -- 1.94561 1.95852 1.97723 1.99796 2.01554 Alpha virt. eigenvalues -- 2.05978 2.07712 2.12295 2.13451 2.15428 Alpha virt. eigenvalues -- 2.18051 2.21071 2.22633 2.26449 2.27603 Alpha virt. eigenvalues -- 2.29406 2.34886 2.36194 2.37388 2.38777 Alpha virt. eigenvalues -- 2.41267 2.42958 2.43486 2.48291 2.53529 Alpha virt. eigenvalues -- 2.56535 2.59032 2.60322 2.62774 2.68978 Alpha virt. eigenvalues -- 2.73077 2.80060 2.81044 2.83305 3.12340 Alpha virt. eigenvalues -- 3.19926 3.30823 3.51303 3.66303 3.81378 Alpha virt. eigenvalues -- 3.86870 3.94073 4.02791 4.07577 4.12298 Alpha virt. eigenvalues -- 4.19450 4.26654 4.33308 4.41889 4.59728 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.331343 0.363788 -0.129156 0.017063 -0.000186 -0.000001 2 C 0.363788 4.669720 0.213454 -0.054791 0.012747 -0.000560 3 C -0.129156 0.213454 5.054748 0.355822 0.005337 -0.030133 4 C 0.017063 -0.054791 0.355822 5.116843 0.475886 -0.015824 5 C -0.000186 0.012747 0.005337 0.475886 5.070514 0.302648 6 C -0.000001 -0.000560 -0.030133 -0.015824 0.302648 5.317208 7 C -0.000171 0.007279 0.010512 -0.048703 -0.040820 0.255940 8 C -0.026962 -0.038843 0.486038 -0.087291 -0.037491 -0.008758 9 C -0.044137 -0.030545 -0.039454 0.010420 -0.000360 0.003394 10 C 0.301928 -0.026453 -0.001019 -0.001594 -0.000015 -0.000121 11 H -0.042064 -0.002369 0.001217 -0.000351 -0.000010 0.000002 12 H -0.023140 0.002493 0.000409 0.000035 -0.000000 0.000001 13 H 0.004385 0.000402 0.003234 -0.000231 0.000016 0.000112 14 H -0.003911 0.000388 -0.003289 -0.000313 0.000017 -0.000084 15 H 0.000004 -0.000051 0.001934 0.000270 0.002885 -0.031508 16 N 0.000000 -0.000009 -0.000887 0.001450 -0.040051 0.158868 17 O -0.000000 -0.000000 -0.000003 0.000013 0.000082 -0.054506 18 O 0.000000 -0.000013 -0.000596 -0.000279 0.003482 -0.053444 19 H -0.000000 0.000005 -0.000153 0.000341 -0.018061 0.292782 20 H 0.000003 -0.000098 0.002722 -0.019827 0.360749 -0.043804 21 H 0.000869 -0.009885 -0.039511 0.359766 -0.039229 0.004414 22 O -0.092859 0.554307 -0.096736 0.006557 0.002018 -0.000014 23 H 0.362965 -0.020094 0.004565 -0.000208 0.000003 -0.000000 24 H 0.357475 -0.025905 0.002748 -0.000475 0.000004 0.000000 7 8 9 10 11 12 1 C -0.000171 -0.026962 -0.044137 0.301928 -0.042064 -0.023140 2 C 0.007279 -0.038843 -0.030545 -0.026453 -0.002369 0.002493 3 C 0.010512 0.486038 -0.039454 -0.001019 0.001217 0.000409 4 C -0.048703 -0.087291 0.010420 -0.001594 -0.000351 0.000035 5 C -0.040820 -0.037491 -0.000360 -0.000015 -0.000010 -0.000000 6 C 0.255940 -0.008758 0.003394 -0.000121 0.000002 0.000001 7 C 5.189726 0.406273 -0.060861 0.003924 0.000044 -0.000106 8 C 0.406273 4.979912 0.350123 -0.030332 -0.002234 0.003494 9 C -0.060861 0.350123 5.171811 0.334926 -0.042292 -0.025549 10 C 0.003924 -0.030332 0.334926 5.087773 0.385167 0.371613 11 H 0.000044 -0.002234 -0.042292 0.385167 0.543588 -0.025381 12 H -0.000106 0.003494 -0.025549 0.371613 -0.025381 0.509116 13 H -0.005564 -0.031662 0.370879 -0.030137 -0.003633 -0.001716 14 H -0.001390 -0.032633 0.361421 -0.028800 0.004549 -0.004120 15 H 0.354916 -0.024267 -0.001830 0.000051 0.000001 -0.000000 16 N -0.025997 0.000123 -0.000015 0.000001 -0.000000 -0.000000 17 O 0.002639 -0.000036 0.000000 -0.000000 0.000000 0.000000 18 O 0.014955 0.000156 -0.000030 -0.000001 0.000001 -0.000000 19 H -0.017210 0.000988 -0.000032 0.000000 -0.000000 -0.000000 20 H 0.003808 0.000290 0.000004 -0.000000 -0.000000 0.000000 21 H -0.000197 0.005765 -0.000115 -0.000035 -0.000003 0.000000 22 O -0.000110 0.005600 0.000135 0.003442 0.000027 -0.000064 23 H 0.000006 0.000439 0.004296 -0.030438 -0.003265 -0.001650 24 H -0.000027 -0.000650 -0.002413 -0.036090 0.004584 -0.004654 13 14 15 16 17 18 1 C 0.004385 -0.003911 0.000004 0.000000 -0.000000 0.000000 2 C 0.000402 0.000388 -0.000051 -0.000009 -0.000000 -0.000013 3 C 0.003234 -0.003289 0.001934 -0.000887 -0.000003 -0.000596 4 C -0.000231 -0.000313 0.000270 0.001450 0.000013 -0.000279 5 C 0.000016 0.000017 0.002885 -0.040051 0.000082 0.003482 6 C 0.000112 -0.000084 -0.031508 0.158868 -0.054506 -0.053444 7 C -0.005564 -0.001390 0.354916 -0.025997 0.002639 0.014955 8 C -0.031662 -0.032633 -0.024267 0.000123 -0.000036 0.000156 9 C 0.370879 0.361421 -0.001830 -0.000015 0.000000 -0.000030 10 C -0.030137 -0.028800 0.000051 0.000001 -0.000000 -0.000001 11 H -0.003633 0.004549 0.000001 -0.000000 0.000000 0.000001 12 H -0.001716 -0.004120 -0.000000 -0.000000 0.000000 -0.000000 13 H 0.510065 -0.023539 0.001909 0.000007 0.000000 0.000082 14 H -0.023539 0.520789 0.000615 -0.000001 0.000000 -0.000001 15 H 0.001909 0.000615 0.434510 0.000219 0.000101 0.000242 16 N 0.000007 -0.000001 0.000219 6.142049 0.232133 0.219500 17 O 0.000000 0.000000 0.000101 0.232133 8.078233 -0.057029 18 O 0.000082 -0.000001 0.000242 0.219500 -0.057029 8.150060 19 H -0.000003 0.000002 -0.001040 -0.013302 -0.001629 0.000456 20 H 0.000000 -0.000000 -0.000075 -0.001165 0.001693 0.000139 21 H 0.000001 0.000002 0.000008 -0.000029 0.000000 -0.000003 22 O 0.000003 -0.000003 0.000000 0.000000 -0.000000 0.000000 23 H -0.000125 -0.000053 -0.000000 0.000000 -0.000000 0.000000 24 H -0.000021 0.004660 -0.000000 -0.000000 -0.000000 -0.000000 19 20 21 22 23 24 1 C -0.000000 0.000003 0.000869 -0.092859 0.362965 0.357475 2 C 0.000005 -0.000098 -0.009885 0.554307 -0.020094 -0.025905 3 C -0.000153 0.002722 -0.039511 -0.096736 0.004565 0.002748 4 C 0.000341 -0.019827 0.359766 0.006557 -0.000208 -0.000475 5 C -0.018061 0.360749 -0.039229 0.002018 0.000003 0.000004 6 C 0.292782 -0.043804 0.004414 -0.000014 -0.000000 0.000000 7 C -0.017210 0.003808 -0.000197 -0.000110 0.000006 -0.000027 8 C 0.000988 0.000290 0.005765 0.005600 0.000439 -0.000650 9 C -0.000032 0.000004 -0.000115 0.000135 0.004296 -0.002413 10 C 0.000000 -0.000000 -0.000035 0.003442 -0.030438 -0.036090 11 H -0.000000 -0.000000 -0.000003 0.000027 -0.003265 0.004584 12 H -0.000000 0.000000 0.000000 -0.000064 -0.001650 -0.004654 13 H -0.000003 0.000000 0.000001 0.000003 -0.000125 -0.000021 14 H 0.000002 -0.000000 0.000002 -0.000003 -0.000053 0.004660 15 H -0.001040 -0.000075 0.000008 0.000000 -0.000000 -0.000000 16 N -0.013302 -0.001165 -0.000029 0.000000 0.000000 -0.000000 17 O -0.001629 0.001693 0.000000 -0.000000 -0.000000 -0.000000 18 O 0.000456 0.000139 -0.000003 0.000000 0.000000 -0.000000 19 H 0.505884 -0.001230 -0.000060 0.000000 0.000000 -0.000000 20 H -0.001230 0.457687 -0.005209 0.000003 -0.000000 -0.000000 21 H -0.000060 -0.005209 0.458630 0.017883 -0.000014 -0.000023 22 O 0.000000 0.000003 0.017883 7.970704 0.000509 -0.000506 23 H 0.000000 -0.000000 -0.000014 0.000509 0.480034 -0.017065 24 H -0.000000 -0.000000 -0.000023 -0.000506 -0.017065 0.516980 Mulliken charges: 1 1 C -0.377236 2 C 0.385031 3 C 0.198197 4 C -0.114578 5 C -0.060165 6 C -0.096613 7 C -0.048864 8 C 0.081957 9 C -0.359775 10 C -0.303790 11 H 0.182422 12 H 0.199220 13 H 0.205535 14 H 0.205695 15 H 0.261106 16 N 0.327105 17 O -0.201692 18 O -0.277679 19 H 0.252260 20 H 0.244311 21 H 0.246975 22 O -0.370896 23 H 0.220096 24 H 0.201376 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.044235 2 C 0.385031 3 C 0.198197 4 C 0.132397 5 C 0.184146 6 C 0.155647 7 C 0.212241 8 C 0.081957 9 C 0.051455 10 C 0.077852 16 N 0.327105 17 O -0.201692 18 O -0.277679 22 O -0.370896 Electronic spatial extent (au): = 2871.1964 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2786 Y= -0.9317 Z= -5.1964 Tot= 5.2866 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.9283 YY= -67.2246 ZZ= -72.0601 XY= 12.1665 XZ= -9.6217 YZ= 2.4774 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1427 YY= -0.1536 ZZ= -4.9891 XY= 12.1665 XZ= -9.6217 YZ= 2.4774 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -22.6107 YYY= -2.4613 ZZZ= -5.1725 XYY= 17.3541 XXY= -13.5725 XXZ= -24.0932 XZZ= 7.8800 YZZ= -1.3260 YYZ= -5.7092 XYZ= 6.5017 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2423.2212 YYYY= -694.5078 ZZZZ= -251.4766 XXXY= 71.8529 XXXZ= -57.3040 YYYX= 36.1089 YYYZ= 5.0600 ZZZX= -23.0480 ZZZY= 4.3498 XXYY= -536.1714 XXZZ= -428.5857 YYZZ= -166.5647 XXYZ= -0.4430 YYXZ= 1.3458 ZZXY= 0.4704 N-N= 8.627508229839D+02 E-N=-3.261963609947D+03 KE= 6.602591329687D+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 -0.005096311 -0.003423743 -0.015149778 2 6 -0.091122941 -0.002891021 -0.087170940 3 6 0.046949421 -0.006446563 0.014307458 4 6 -0.023030306 0.003209370 0.089018888 5 6 0.020696005 -0.002798411 0.039950701 6 6 0.013490080 0.057851424 -0.015079018 7 6 -0.065013496 -0.016734832 -0.012281950 8 6 0.137722712 0.021061953 0.004834389 9 6 0.014726748 -0.002142219 -0.009189679 10 6 -0.001774774 -0.005058003 -0.008814936 11 1 0.001181008 0.011336059 -0.004167769 12 1 0.000532847 -0.001863720 0.014493909 13 1 -0.007994671 0.009766869 0.004745004 14 1 -0.000251233 -0.009347813 0.001138582 15 1 -0.001768756 -0.009044342 0.000008688 16 7 0.049620982 -0.109313188 0.005576251 17 8 -0.048544132 0.012184637 -0.065458323 18 8 0.000543774 0.121144469 0.066099578 19 1 -0.040501820 -0.067517359 -0.037523795 20 1 0.003301315 -0.004200084 -0.011224796 21 1 0.006884070 0.001153188 -0.012080927 22 8 -0.017972745 0.001185128 0.025391464 23 1 0.007790611 0.010599035 0.009810395 24 1 -0.000368388 -0.008710834 0.002766603 ------------------------------------------------------------------- Cartesian Forces: Max 0.137722712 RMS 0.038668650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.136305873 RMS 0.022919949 Search for a local minimum. Step number 1 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00234 0.00536 0.00675 Eigenvalues --- 0.00765 0.01248 0.01392 0.01573 0.01672 Eigenvalues --- 0.02054 0.02636 0.02811 0.03392 0.03681 Eigenvalues --- 0.04585 0.05209 0.05308 0.05716 0.05953 Eigenvalues --- 0.06145 0.06600 0.07579 0.07735 0.09081 Eigenvalues --- 0.09277 0.10461 0.10831 0.11983 0.15096 Eigenvalues --- 0.15983 0.16000 0.16000 0.19227 0.19400 Eigenvalues --- 0.20656 0.22446 0.24280 0.24817 0.24997 Eigenvalues --- 0.25000 0.25000 0.27526 0.27867 0.28323 Eigenvalues --- 0.28866 0.29532 0.30367 0.31304 0.31516 Eigenvalues --- 0.31876 0.31905 0.31949 0.32008 0.32014 Eigenvalues --- 0.32038 0.33166 0.33251 0.34570 0.34626 Eigenvalues --- 0.49121 0.51328 0.52877 0.55744 0.80350 Eigenvalues --- 0.98681 RFO step: Lambda=-1.48717836D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.515 Iteration 1 RMS(Cart)= 0.03895434 RMS(Int)= 0.00057143 Iteration 2 RMS(Cart)= 0.00078240 RMS(Int)= 0.00008617 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00008616 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008616 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87496 0.00061 0.00000 0.00124 0.00128 2.87624 R2 2.88809 0.01215 0.00000 0.00912 0.00914 2.89723 R3 2.10937 -0.01468 0.00000 -0.01615 -0.01615 2.09321 R4 2.10830 -0.00910 0.00000 -0.01000 -0.01000 2.09830 R5 2.57910 0.10927 0.00000 0.08789 0.08790 2.66699 R6 2.29172 0.02764 0.00000 0.01254 0.01254 2.30426 R7 2.54665 0.07880 0.00000 0.06167 0.06157 2.60822 R8 2.54380 0.05734 0.00000 0.04822 0.04798 2.59178 R9 2.53769 0.00963 0.00000 0.00805 0.00814 2.54583 R10 2.08612 -0.01180 0.00000 -0.01264 -0.01264 2.07349 R11 2.83835 -0.00405 0.00000 -0.00849 -0.00828 2.83007 R12 2.08760 -0.01145 0.00000 -0.01229 -0.01229 2.07531 R13 2.91621 -0.02037 0.00000 -0.03062 -0.03052 2.88569 R14 2.87238 -0.01822 0.00000 -0.02076 -0.02076 2.85163 R15 2.87238 -0.08721 0.00000 -0.17485 -0.17485 2.69753 R16 2.92046 -0.08482 0.00000 -0.10325 -0.10336 2.81710 R17 2.06287 -0.00405 0.00000 -0.00422 -0.00422 2.05865 R18 2.84556 0.00288 0.00000 0.00315 0.00311 2.84867 R19 2.88677 0.01249 0.00000 0.00955 0.00956 2.89633 R20 2.10818 -0.01274 0.00000 -0.01400 -0.01400 2.09418 R21 2.10775 -0.00920 0.00000 -0.01011 -0.01011 2.09764 R22 2.11072 -0.01199 0.00000 -0.01322 -0.01322 2.09750 R23 2.11018 -0.01458 0.00000 -0.01606 -0.01606 2.09412 R24 2.37728 -0.08187 0.00000 -0.04431 -0.04431 2.33297 R25 2.79679 -0.13631 0.00000 -0.14207 -0.14207 2.65472 A1 1.95538 0.00743 0.00000 0.00440 0.00440 1.95979 A2 1.91385 -0.00846 0.00000 -0.01143 -0.01148 1.90237 A3 1.88186 -0.00064 0.00000 -0.00060 -0.00060 1.88126 A4 1.90902 0.00591 0.00000 0.01242 0.01245 1.92147 A5 1.92632 -0.00427 0.00000 -0.00256 -0.00257 1.92375 A6 1.87558 -0.00047 0.00000 -0.00286 -0.00289 1.87269 A7 2.10357 -0.01355 0.00000 -0.01082 -0.01084 2.09273 A8 2.04797 0.02314 0.00000 0.02658 0.02659 2.07456 A9 2.13156 -0.00959 0.00000 -0.01577 -0.01576 2.11581 A10 2.06496 0.01426 0.00000 0.00622 0.00643 2.07140 A11 2.09732 -0.01018 0.00000 -0.00794 -0.00786 2.08946 A12 2.12090 -0.00408 0.00000 0.00172 0.00143 2.12233 A13 2.17578 -0.02137 0.00000 -0.02058 -0.02061 2.15518 A14 2.10250 0.00297 0.00000 -0.00259 -0.00257 2.09992 A15 2.00488 0.01839 0.00000 0.02316 0.02317 2.02805 A16 2.17870 -0.01690 0.00000 -0.02749 -0.02720 2.15149 A17 2.07840 0.01023 0.00000 0.01671 0.01656 2.09496 A18 2.02608 0.00667 0.00000 0.01078 0.01063 2.03672 A19 1.91023 0.02897 0.00000 0.03676 0.03702 1.94725 A20 1.91873 -0.00616 0.00000 -0.00611 -0.00619 1.91254 A21 1.91191 -0.00711 0.00000 -0.00581 -0.00591 1.90600 A22 1.91236 -0.01482 0.00000 -0.01697 -0.01704 1.89532 A23 1.90536 -0.00373 0.00000 -0.00359 -0.00387 1.90149 A24 1.90516 0.00275 0.00000 -0.00442 -0.00449 1.90066 A25 2.08115 0.01862 0.00000 0.01585 0.01585 2.09700 A26 2.09992 -0.00853 0.00000 -0.00639 -0.00638 2.09353 A27 2.10032 -0.00999 0.00000 -0.00925 -0.00926 2.09106 A28 2.07365 -0.00393 0.00000 -0.00362 -0.00395 2.06971 A29 2.16532 -0.00492 0.00000 -0.00337 -0.00332 2.16200 A30 2.03933 0.00908 0.00000 0.00748 0.00774 2.04707 A31 1.92561 0.00808 0.00000 0.00432 0.00424 1.92985 A32 1.91838 -0.00575 0.00000 -0.00487 -0.00485 1.91353 A33 1.89376 0.00020 0.00000 0.00150 0.00151 1.89527 A34 1.90946 0.00329 0.00000 0.00693 0.00696 1.91642 A35 1.93293 -0.00564 0.00000 -0.00472 -0.00469 1.92824 A36 1.88320 -0.00049 0.00000 -0.00347 -0.00347 1.87972 A37 1.88820 0.01765 0.00000 0.01761 0.01758 1.90578 A38 1.91112 -0.00280 0.00000 -0.00166 -0.00168 1.90944 A39 1.93707 -0.00623 0.00000 -0.00463 -0.00458 1.93249 A40 1.91681 -0.00409 0.00000 -0.00418 -0.00420 1.91261 A41 1.93373 -0.00708 0.00000 -0.00708 -0.00709 1.92664 A42 1.87700 0.00224 0.00000 -0.00034 -0.00038 1.87662 A43 2.09440 0.00565 0.00000 0.00731 0.00731 2.10170 A44 2.09440 -0.03299 0.00000 -0.04264 -0.04264 2.05176 A45 2.09440 0.02734 0.00000 0.03533 0.03533 2.12973 D1 0.48845 -0.00431 0.00000 -0.00420 -0.00421 0.48424 D2 -2.66613 -0.00391 0.00000 -0.00551 -0.00552 -2.67165 D3 2.61158 0.00228 0.00000 0.00655 0.00652 2.61809 D4 -0.54300 0.00267 0.00000 0.00525 0.00520 -0.53780 D5 -1.63455 -0.00320 0.00000 -0.00336 -0.00336 -1.63791 D6 1.49406 -0.00281 0.00000 -0.00467 -0.00467 1.48938 D7 -0.92703 -0.00356 0.00000 -0.00349 -0.00350 -0.93053 D8 1.16164 0.00036 0.00000 0.00095 0.00096 1.16260 D9 -3.05200 -0.00245 0.00000 -0.00335 -0.00334 -3.05534 D10 -3.05292 -0.00189 0.00000 -0.00056 -0.00059 -3.05351 D11 -0.96426 0.00203 0.00000 0.00389 0.00388 -0.96038 D12 1.10529 -0.00078 0.00000 -0.00041 -0.00042 1.10487 D13 1.17025 -0.00236 0.00000 -0.00308 -0.00310 1.16715 D14 -3.02427 0.00156 0.00000 0.00137 0.00137 -3.02290 D15 -0.95472 -0.00125 0.00000 -0.00293 -0.00293 -0.95765 D16 -3.12876 0.00057 0.00000 -0.00043 -0.00044 -3.12920 D17 0.01136 -0.00136 0.00000 -0.00076 -0.00075 0.01061 D18 0.02645 -0.00009 0.00000 0.00062 0.00059 0.02704 D19 -3.11662 -0.00202 0.00000 0.00029 0.00027 -3.11634 D20 -3.14149 -0.00154 0.00000 -0.00129 -0.00135 3.14035 D21 0.00859 -0.00106 0.00000 -0.00000 -0.00002 0.00857 D22 0.00160 0.00043 0.00000 -0.00094 -0.00102 0.00058 D23 -3.13151 0.00091 0.00000 0.00035 0.00031 -3.13120 D24 3.00875 0.00396 0.00000 0.00542 0.00538 3.01413 D25 -0.02332 0.00088 0.00000 -0.00047 -0.00046 -0.02378 D26 -0.13436 0.00198 0.00000 0.00508 0.00506 -0.12930 D27 3.11676 -0.00110 0.00000 -0.00082 -0.00078 3.11598 D28 0.01260 0.00131 0.00000 0.00337 0.00336 0.01596 D29 -3.12505 0.00118 0.00000 0.00444 0.00450 -3.12055 D30 -3.13705 0.00079 0.00000 0.00204 0.00197 -3.13507 D31 0.00848 0.00067 0.00000 0.00311 0.00312 0.01160 D32 0.10062 -0.00656 0.00000 -0.01078 -0.01070 0.08992 D33 -2.00065 -0.00264 0.00000 -0.00913 -0.00906 -2.00971 D34 2.18909 0.00221 0.00000 0.00370 0.00383 2.19292 D35 -3.04481 -0.00643 0.00000 -0.01180 -0.01179 -3.05660 D36 1.13711 -0.00251 0.00000 -0.01015 -0.01015 1.12696 D37 -0.95633 0.00234 0.00000 0.00268 0.00274 -0.95360 D38 -0.22015 0.00174 0.00000 0.00757 0.00784 -0.21232 D39 2.85724 0.00313 0.00000 0.01103 0.01126 2.86851 D40 1.88499 0.00299 0.00000 0.01240 0.01240 1.89739 D41 -1.32079 0.00438 0.00000 0.01586 0.01582 -1.30497 D42 -2.31265 -0.00482 0.00000 -0.00536 -0.00530 -2.31796 D43 0.76475 -0.00342 0.00000 -0.00190 -0.00188 0.76287 D44 -1.67968 0.01250 0.00000 0.01953 0.01961 -1.66007 D45 1.46191 0.01187 0.00000 0.01737 0.01745 1.47937 D46 2.50353 -0.01007 0.00000 -0.01132 -0.01140 2.49213 D47 -0.63806 -0.01070 0.00000 -0.01348 -0.01355 -0.65162 D48 0.41786 0.00171 0.00000 0.00592 0.00591 0.42377 D49 -2.72373 0.00108 0.00000 0.00376 0.00375 -2.71998 D50 0.25336 -0.00512 0.00000 -0.01184 -0.01176 0.24159 D51 -2.98990 -0.00307 0.00000 -0.00699 -0.00694 -2.99684 D52 -2.82403 -0.00657 0.00000 -0.01541 -0.01529 -2.83931 D53 0.21591 -0.00452 0.00000 -0.01056 -0.01047 0.20544 D54 -0.46047 0.00535 0.00000 0.00669 0.00666 -0.45380 D55 -2.56767 -0.00021 0.00000 -0.00157 -0.00158 -2.56925 D56 1.65999 0.00353 0.00000 0.00451 0.00447 1.66447 D57 2.78868 0.00305 0.00000 0.00153 0.00155 2.79023 D58 0.68147 -0.00251 0.00000 -0.00673 -0.00669 0.67478 D59 -1.37405 0.00123 0.00000 -0.00066 -0.00064 -1.37469 D60 0.89927 0.00342 0.00000 0.00232 0.00229 0.90156 D61 -1.18581 -0.00140 0.00000 -0.00379 -0.00381 -1.18962 D62 3.02630 0.00279 0.00000 0.00365 0.00360 3.02990 D63 3.01180 0.00353 0.00000 0.00349 0.00349 3.01530 D64 0.92672 -0.00129 0.00000 -0.00262 -0.00261 0.92412 D65 -1.14435 0.00290 0.00000 0.00482 0.00480 -1.13955 D66 -1.19778 0.00154 0.00000 0.00069 0.00069 -1.19709 D67 3.00033 -0.00327 0.00000 -0.00543 -0.00541 2.99492 D68 0.92926 0.00092 0.00000 0.00201 0.00200 0.93125 Item Value Threshold Converged? Maximum Force 0.136306 0.000450 NO RMS Force 0.022920 0.000300 NO Maximum Displacement 0.199525 0.001800 NO RMS Displacement 0.038795 0.001200 NO Predicted change in Energy=-6.382429D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003099 -0.002986 -0.014098 2 6 0 -0.031010 -0.001604 1.507558 3 6 0 1.176321 -0.000931 2.238415 4 6 0 1.116012 -0.014685 3.617239 5 6 0 2.206084 -0.016749 4.408869 6 6 0 3.606412 0.015661 3.878905 7 6 0 3.628449 0.177962 2.360672 8 6 0 2.374740 0.011106 1.571567 9 6 0 2.500629 -0.005693 0.069473 10 6 0 1.271332 -0.663891 -0.566670 11 1 0 1.259983 -1.746298 -0.321193 12 1 0 1.312162 -0.572472 -1.670299 13 1 0 3.415585 -0.559168 -0.221402 14 1 0 2.610360 1.039390 -0.288170 15 1 0 4.549404 0.471821 1.858417 16 7 0 4.312046 -1.269604 4.235706 17 8 0 5.016204 -1.335995 5.247574 18 8 0 4.131994 -2.369068 3.379977 19 1 0 4.307819 1.108292 4.472084 20 1 0 2.092391 -0.047985 5.500730 21 1 0 0.145629 -0.033999 4.129022 22 8 0 -1.111707 0.014168 2.072085 23 1 0 -0.895668 -0.526922 -0.394446 24 1 0 -0.060198 1.051609 -0.355782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522039 0.000000 3 C 2.539738 1.411312 0.000000 4 C 3.798069 2.401372 1.380211 0.000000 5 C 4.941252 3.663663 2.402402 1.347197 0.000000 6 C 5.304686 4.342169 2.932035 2.504293 1.497608 7 C 4.337677 3.761873 2.461682 2.815744 2.501229 8 C 2.852931 2.406635 1.371510 2.402048 2.842447 9 C 2.498930 2.911581 2.541284 3.808397 4.349394 10 C 1.533149 2.537152 2.883929 4.236826 5.103778 11 H 2.170991 2.838124 3.099177 4.304702 5.124445 12 H 2.186541 3.496966 3.952613 5.320494 6.169619 13 H 3.463723 3.896049 3.372926 4.507734 4.816277 14 H 2.821254 3.359337 3.085833 4.312351 4.831257 15 H 4.939701 4.618163 3.427183 3.888229 3.497807 16 N 6.183218 5.283253 3.928292 3.488833 2.456564 17 O 7.388730 6.422047 5.057878 4.428921 3.215682 18 O 5.845157 5.142124 3.955659 3.833478 3.209541 19 H 6.315963 5.370821 4.003240 3.489909 2.384743 20 H 5.897499 4.522876 3.388819 2.121783 1.098209 21 H 4.145687 2.627609 2.153559 1.097241 2.079444 22 O 2.365427 1.219362 2.294115 2.711285 4.058233 23 H 1.107680 2.154347 3.391425 4.516953 5.740469 24 H 1.110371 2.140595 3.060503 4.278476 5.383245 6 7 8 9 10 6 C 0.000000 7 C 1.527043 0.000000 8 C 2.615501 1.490743 0.000000 9 C 3.966734 2.560331 1.507453 0.000000 10 C 5.067300 3.851500 2.499038 1.532669 0.000000 11 H 5.123578 4.062611 2.813128 2.172908 1.109952 12 H 6.033502 4.709252 3.461116 2.181857 1.108160 13 H 4.144800 2.693655 2.150188 1.108191 2.174396 14 H 4.405072 2.965624 2.138108 1.110022 2.184428 15 H 2.275893 1.089391 2.241363 2.761488 4.232806 16 N 1.509017 2.465463 3.534263 4.715527 5.716262 17 O 2.384898 3.542899 4.722821 5.908514 6.948469 18 O 2.492408 2.789247 3.467494 4.382502 5.164014 19 H 1.427471 2.405227 3.654259 4.887727 6.144097 20 H 2.219600 3.502926 3.939738 5.446741 6.153603 21 H 3.470165 3.911780 3.392867 4.693268 4.869651 22 O 5.052252 4.751756 3.522192 4.130353 3.619622 23 H 6.230943 5.343704 3.853602 3.467237 2.178143 24 H 5.696472 4.663528 3.275094 2.802956 2.181830 11 12 13 14 15 11 H 0.000000 12 H 1.789043 0.000000 13 H 2.462896 2.554186 0.000000 14 H 3.095911 2.488714 1.791154 0.000000 15 H 4.526703 4.901236 2.583434 2.947857 0.000000 16 N 5.505239 6.660795 4.601541 5.356552 2.956417 17 O 6.729689 7.884152 5.751099 6.486525 3.869430 18 O 4.725987 6.056772 4.093765 5.233379 3.249620 19 H 6.357160 7.037598 5.060169 5.054318 2.700873 20 H 6.121434 7.232392 5.895332 5.912871 4.424201 21 H 4.896751 5.939939 5.467596 5.170943 4.980435 22 O 3.801569 4.497190 5.107364 4.525005 5.683598 23 H 2.477715 2.550370 4.314845 3.841466 5.976763 24 H 3.093922 2.499793 3.833239 2.671441 5.146578 16 17 18 19 20 16 N 0.000000 17 O 1.234553 0.000000 18 O 1.404817 2.310192 0.000000 19 H 2.389620 2.660401 3.649060 0.000000 20 H 2.831873 3.204955 3.747666 2.702445 0.000000 21 H 4.347083 5.164189 4.680247 4.329705 2.381525 22 O 5.978832 7.032635 5.906504 6.027301 4.693156 23 H 7.007865 8.212017 6.551119 7.309809 6.626536 24 H 6.751764 7.928941 6.575059 6.510843 6.335730 21 22 23 24 21 H 0.000000 22 O 2.411266 0.000000 23 H 4.667873 2.534409 0.000000 24 H 4.618916 2.841918 1.786411 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.265227 -0.237863 0.135979 2 6 0 -2.244815 0.891351 0.151400 3 6 0 -0.891806 0.621149 -0.145515 4 6 0 0.014751 1.661272 -0.109696 5 6 0 1.327284 1.512640 -0.374471 6 6 0 1.945131 0.203142 -0.756977 7 6 0 0.889553 -0.886993 -0.927915 8 6 0 -0.506704 -0.657355 -0.458824 9 6 0 -1.446234 -1.835981 -0.482028 10 6 0 -2.633199 -1.597115 0.457723 11 1 0 -2.280874 -1.600059 1.510268 12 1 0 -3.378313 -2.410664 0.353021 13 1 0 -0.902685 -2.751630 -0.175062 14 1 0 -1.799581 -1.986431 -1.523498 15 1 0 1.142068 -1.812391 -1.444293 16 7 0 2.915413 -0.230366 0.314357 17 8 0 4.118423 0.026151 0.209056 18 8 0 2.395754 -0.924900 1.419386 19 1 0 2.653377 0.359407 -1.986466 20 1 0 2.002276 2.376521 -0.310004 21 1 0 -0.314723 2.674346 0.153109 22 8 0 -2.622082 2.022148 0.407941 23 1 0 -4.067288 -0.009061 0.864884 24 1 0 -3.731312 -0.260156 -0.871588 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4273394 0.4517901 0.3832038 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 866.1866359868 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 230 RedAO= T EigKep= 6.00D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572037/Gau-18576.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999990 0.003992 0.002152 -0.000449 Ang= 0.52 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. EnCoef did 4 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -666.993123576 A.U. after 18 cycles NFock= 18 Conv=0.60D-08 -V/T= 2.0101 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 -0.000503210 -0.002967701 -0.008954247 2 6 -0.063050940 -0.001754762 -0.054648516 3 6 0.028840373 -0.006246699 0.013115722 4 6 -0.017243379 0.003018608 0.051491181 5 6 0.014898482 -0.002331516 0.025149301 6 6 0.018435776 0.065846294 -0.005582145 7 6 -0.055448283 -0.012263789 -0.011348830 8 6 0.101148530 0.017781033 0.011964335 9 6 0.005884094 -0.001659665 -0.007507051 10 6 -0.000895966 -0.002631971 -0.004320749 11 1 0.000957436 0.007394905 -0.003247106 12 1 0.000029462 -0.001480351 0.009519585 13 1 -0.005369173 0.006746241 0.003092365 14 1 -0.000121272 -0.006326695 0.000567069 15 1 0.000284074 -0.008606924 0.000633042 16 7 0.033484261 -0.103576426 -0.016401988 17 8 -0.032523647 0.010168082 -0.038861592 18 8 0.005346146 0.105317591 0.063023552 19 1 -0.040515378 -0.066100757 -0.034930992 20 1 0.002003244 -0.003693664 -0.007449660 21 1 0.003520815 0.001015632 -0.009774189 22 8 -0.003209048 0.000652073 0.015514371 23 1 0.004573823 0.007295831 0.006764667 24 1 -0.000526219 -0.005595372 0.002191877 ------------------------------------------------------------------- Cartesian Forces: Max 0.105317591 RMS 0.030922456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.121500919 RMS 0.017295670 Search for a local minimum. Step number 2 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.85D-02 DEPred=-6.38D-02 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.05D-01 DXNew= 5.0454D-01 9.1569D-01 Trust test= 1.07D+00 RLast= 3.05D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.07019458 RMS(Int)= 0.01547193 Iteration 2 RMS(Cart)= 0.01554343 RMS(Int)= 0.00052386 Iteration 3 RMS(Cart)= 0.00006860 RMS(Int)= 0.00052131 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00052131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87624 -0.00200 0.00255 0.00000 0.00276 2.87900 R2 2.89723 0.00651 0.01828 0.00000 0.01840 2.91563 R3 2.09321 -0.00949 -0.03231 0.00000 -0.03231 2.06091 R4 2.09830 -0.00596 -0.02001 0.00000 -0.02001 2.07829 R5 2.66699 0.06455 0.17579 0.00000 0.17579 2.84279 R6 2.30426 0.01004 0.02509 0.00000 0.02509 2.32935 R7 2.60822 0.04181 0.12315 0.00000 0.12244 2.73066 R8 2.59178 0.03531 0.09596 0.00000 0.09447 2.68625 R9 2.54583 0.00611 0.01629 0.00000 0.01683 2.56266 R10 2.07349 -0.00769 -0.02528 0.00000 -0.02528 2.04821 R11 2.83007 -0.00231 -0.01657 0.00000 -0.01528 2.81479 R12 2.07531 -0.00751 -0.02457 0.00000 -0.02457 2.05074 R13 2.88569 -0.01572 -0.06104 0.00000 -0.06034 2.82535 R14 2.85163 -0.00536 -0.04151 0.00000 -0.04151 2.81012 R15 2.69753 -0.08502 -0.34971 0.00000 -0.34971 2.34782 R16 2.81710 -0.06675 -0.20673 0.00000 -0.20734 2.60976 R17 2.05865 -0.00237 -0.00844 0.00000 -0.00844 2.05021 R18 2.84867 0.00341 0.00622 0.00000 0.00601 2.85469 R19 2.89633 0.00690 0.01911 0.00000 0.01918 2.91550 R20 2.09418 -0.00861 -0.02800 0.00000 -0.02800 2.06618 R21 2.09764 -0.00615 -0.02022 0.00000 -0.02022 2.07742 R22 2.09750 -0.00794 -0.02643 0.00000 -0.02643 2.07107 R23 2.09412 -0.00960 -0.03213 0.00000 -0.03213 2.06199 R24 2.33297 -0.05095 -0.08862 0.00000 -0.08862 2.24435 R25 2.65472 -0.12150 -0.28415 0.00000 -0.28415 2.37057 A1 1.95979 0.00450 0.00881 0.00000 0.00882 1.96861 A2 1.90237 -0.00570 -0.02296 0.00000 -0.02322 1.87915 A3 1.88126 -0.00071 -0.00120 0.00000 -0.00118 1.88009 A4 1.92147 0.00433 0.02490 0.00000 0.02510 1.94657 A5 1.92375 -0.00226 -0.00514 0.00000 -0.00520 1.91855 A6 1.87269 -0.00053 -0.00578 0.00000 -0.00594 1.86675 A7 2.09273 -0.00801 -0.02169 0.00000 -0.02181 2.07091 A8 2.07456 0.01813 0.05317 0.00000 0.05323 2.12779 A9 2.11581 -0.01011 -0.03152 0.00000 -0.03145 2.08435 A10 2.07140 0.00441 0.01286 0.00000 0.01422 2.08561 A11 2.08946 -0.00407 -0.01572 0.00000 -0.01522 2.07424 A12 2.12233 -0.00034 0.00285 0.00000 0.00100 2.12333 A13 2.15518 -0.01542 -0.04121 0.00000 -0.04142 2.11376 A14 2.09992 0.00044 -0.00515 0.00000 -0.00505 2.09487 A15 2.02805 0.01498 0.04634 0.00000 0.04644 2.07449 A16 2.15149 -0.01181 -0.05440 0.00000 -0.05259 2.09891 A17 2.09496 0.00713 0.03313 0.00000 0.03222 2.12718 A18 2.03672 0.00468 0.02126 0.00000 0.02035 2.05707 A19 1.94725 0.01828 0.07404 0.00000 0.07561 2.02286 A20 1.91254 -0.00382 -0.01237 0.00000 -0.01280 1.89974 A21 1.90600 -0.00416 -0.01183 0.00000 -0.01255 1.89345 A22 1.89532 -0.00884 -0.03408 0.00000 -0.03448 1.86084 A23 1.90149 -0.00194 -0.00773 0.00000 -0.00940 1.89209 A24 1.90066 0.00016 -0.00899 0.00000 -0.00947 1.89119 A25 2.09700 0.01313 0.03170 0.00000 0.03172 2.12872 A26 2.09353 -0.00726 -0.01277 0.00000 -0.01277 2.08076 A27 2.09106 -0.00579 -0.01852 0.00000 -0.01859 2.07247 A28 2.06971 -0.00287 -0.00789 0.00000 -0.00976 2.05995 A29 2.16200 -0.00621 -0.00664 0.00000 -0.00637 2.15563 A30 2.04707 0.00925 0.01547 0.00000 0.01698 2.06404 A31 1.92985 0.00575 0.00847 0.00000 0.00797 1.93782 A32 1.91353 -0.00392 -0.00970 0.00000 -0.00961 1.90392 A33 1.89527 0.00011 0.00302 0.00000 0.00311 1.89838 A34 1.91642 0.00197 0.01393 0.00000 0.01409 1.93051 A35 1.92824 -0.00376 -0.00938 0.00000 -0.00924 1.91900 A36 1.87972 -0.00037 -0.00695 0.00000 -0.00698 1.87275 A37 1.90578 0.01075 0.03516 0.00000 0.03498 1.94077 A38 1.90944 -0.00140 -0.00335 0.00000 -0.00343 1.90601 A39 1.93249 -0.00394 -0.00917 0.00000 -0.00889 1.92360 A40 1.91261 -0.00256 -0.00840 0.00000 -0.00851 1.90410 A41 1.92664 -0.00418 -0.01418 0.00000 -0.01419 1.91245 A42 1.87662 0.00109 -0.00076 0.00000 -0.00099 1.87563 A43 2.10170 0.00296 0.01461 0.00000 0.01461 2.11631 A44 2.05176 -0.02557 -0.08528 0.00000 -0.08528 1.96647 A45 2.12973 0.02261 0.07066 0.00000 0.07066 2.20039 D1 0.48424 -0.00257 -0.00842 0.00000 -0.00845 0.47579 D2 -2.67165 -0.00242 -0.01105 0.00000 -0.01112 -2.68277 D3 2.61809 0.00192 0.01303 0.00000 0.01281 2.63090 D4 -0.53780 0.00208 0.01040 0.00000 0.01014 -0.52766 D5 -1.63791 -0.00209 -0.00672 0.00000 -0.00669 -1.64461 D6 1.48938 -0.00194 -0.00935 0.00000 -0.00936 1.48002 D7 -0.93053 -0.00219 -0.00701 0.00000 -0.00706 -0.93760 D8 1.16260 0.00037 0.00192 0.00000 0.00196 1.16455 D9 -3.05534 -0.00154 -0.00668 0.00000 -0.00665 -3.06199 D10 -3.05351 -0.00104 -0.00117 0.00000 -0.00135 -3.05486 D11 -0.96038 0.00151 0.00775 0.00000 0.00767 -0.95271 D12 1.10487 -0.00039 -0.00085 0.00000 -0.00093 1.10393 D13 1.16715 -0.00166 -0.00620 0.00000 -0.00630 1.16085 D14 -3.02290 0.00090 0.00273 0.00000 0.00272 -3.02018 D15 -0.95765 -0.00101 -0.00587 0.00000 -0.00588 -0.96354 D16 -3.12920 0.00027 -0.00088 0.00000 -0.00098 -3.13018 D17 0.01061 -0.00065 -0.00151 0.00000 -0.00145 0.00916 D18 0.02704 -0.00013 0.00117 0.00000 0.00092 0.02795 D19 -3.11634 -0.00104 0.00054 0.00000 0.00044 -3.11590 D20 3.14035 -0.00094 -0.00269 0.00000 -0.00299 3.13736 D21 0.00857 -0.00067 -0.00003 0.00000 -0.00015 0.00842 D22 0.00058 0.00000 -0.00204 0.00000 -0.00249 -0.00191 D23 -3.13120 0.00027 0.00062 0.00000 0.00035 -3.13085 D24 3.01413 0.00272 0.01076 0.00000 0.01051 3.02465 D25 -0.02378 0.00021 -0.00092 0.00000 -0.00083 -0.02461 D26 -0.12930 0.00178 0.01013 0.00000 0.01004 -0.11925 D27 3.11598 -0.00073 -0.00156 0.00000 -0.00130 3.11467 D28 0.01596 0.00086 0.00671 0.00000 0.00659 0.02255 D29 -3.12055 0.00086 0.00900 0.00000 0.00933 -3.11123 D30 -3.13507 0.00054 0.00395 0.00000 0.00353 -3.13155 D31 0.01160 0.00054 0.00624 0.00000 0.00626 0.01786 D32 0.08992 -0.00474 -0.02139 0.00000 -0.02097 0.06895 D33 -2.00971 -0.00287 -0.01812 0.00000 -0.01770 -2.02741 D34 2.19292 0.00172 0.00766 0.00000 0.00840 2.20132 D35 -3.05660 -0.00473 -0.02358 0.00000 -0.02355 -3.08015 D36 1.12696 -0.00286 -0.02030 0.00000 -0.02029 1.10667 D37 -0.95360 0.00173 0.00547 0.00000 0.00582 -0.94778 D38 -0.21232 0.00209 0.01567 0.00000 0.01717 -0.19515 D39 2.86851 0.00337 0.02252 0.00000 0.02384 2.89234 D40 1.89739 0.00297 0.02480 0.00000 0.02477 1.92216 D41 -1.30497 0.00424 0.03165 0.00000 0.03144 -1.27353 D42 -2.31796 -0.00300 -0.01061 0.00000 -0.01029 -2.32824 D43 0.76287 -0.00173 -0.00376 0.00000 -0.00361 0.75925 D44 -1.66007 0.00871 0.03922 0.00000 0.03971 -1.62036 D45 1.47937 0.00779 0.03491 0.00000 0.03540 1.51476 D46 2.49213 -0.00581 -0.02279 0.00000 -0.02322 2.46891 D47 -0.65162 -0.00673 -0.02711 0.00000 -0.02754 -0.67915 D48 0.42377 0.00148 0.01182 0.00000 0.01176 0.43553 D49 -2.71998 0.00056 0.00750 0.00000 0.00744 -2.71254 D50 0.24159 -0.00413 -0.02353 0.00000 -0.02302 0.21857 D51 -2.99684 -0.00266 -0.01389 0.00000 -0.01357 -3.01041 D52 -2.83931 -0.00535 -0.03058 0.00000 -0.02985 -2.86917 D53 0.20544 -0.00388 -0.02094 0.00000 -0.02041 0.18503 D54 -0.45380 0.00340 0.01333 0.00000 0.01316 -0.44065 D55 -2.56925 -0.00019 -0.00316 0.00000 -0.00325 -2.57250 D56 1.66447 0.00240 0.00894 0.00000 0.00872 1.67318 D57 2.79023 0.00158 0.00311 0.00000 0.00325 2.79348 D58 0.67478 -0.00202 -0.01338 0.00000 -0.01315 0.66163 D59 -1.37469 0.00057 -0.00128 0.00000 -0.00118 -1.37587 D60 0.90156 0.00234 0.00458 0.00000 0.00439 0.90595 D61 -1.18962 -0.00095 -0.00762 0.00000 -0.00771 -1.19733 D62 3.02990 0.00180 0.00720 0.00000 0.00692 3.03683 D63 3.01530 0.00246 0.00698 0.00000 0.00697 3.02227 D64 0.92412 -0.00083 -0.00521 0.00000 -0.00513 0.91899 D65 -1.13955 0.00191 0.00960 0.00000 0.00951 -1.13004 D66 -1.19709 0.00092 0.00137 0.00000 0.00138 -1.19571 D67 2.99492 -0.00237 -0.01082 0.00000 -0.01072 2.98420 D68 0.93125 0.00038 0.00399 0.00000 0.00391 0.93516 Item Value Threshold Converged? Maximum Force 0.121501 0.000450 NO RMS Force 0.017296 0.000300 NO Maximum Displacement 0.388244 0.001800 NO RMS Displacement 0.076656 0.001200 NO Predicted change in Energy=-8.617757D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009802 -0.008889 -0.041857 2 6 0 -0.091127 -0.004828 1.478290 3 6 0 1.178280 -0.002533 2.285530 4 6 0 1.103797 -0.013034 3.728572 5 6 0 2.227205 -0.016228 4.488149 6 6 0 3.569388 0.020098 3.843250 7 6 0 3.575028 0.151396 2.353926 8 6 0 2.425096 0.007172 1.602870 9 6 0 2.551983 -0.015588 0.097745 10 6 0 1.311110 -0.661640 -0.552744 11 1 0 1.296334 -1.730953 -0.312979 12 1 0 1.377906 -0.570248 -1.638016 13 1 0 3.458603 -0.561802 -0.176405 14 1 0 2.670255 1.016138 -0.262899 15 1 0 4.498097 0.416294 1.849113 16 7 0 4.289670 -1.241287 4.161718 17 8 0 5.015636 -1.316660 5.098643 18 8 0 4.030751 -2.163618 3.351832 19 1 0 4.211522 0.969243 4.323233 20 1 0 2.186113 -0.052065 5.571982 21 1 0 0.138790 -0.030375 4.221752 22 8 0 -1.178168 0.014366 2.059125 23 1 0 -0.872785 -0.517940 -0.430807 24 1 0 -0.045213 1.034940 -0.383791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523499 0.000000 3 C 2.604248 1.504339 0.000000 4 C 3.925936 2.547878 1.445002 0.000000 5 C 5.043598 3.799216 2.439664 1.356102 0.000000 6 C 5.269303 4.358099 2.853840 2.468479 1.489520 7 C 4.298408 3.772511 2.402660 2.832609 2.529749 8 C 2.922162 2.519333 1.421502 2.502968 2.892152 9 C 2.546020 2.981954 2.583337 3.908984 4.402400 10 C 1.542885 2.553971 2.916824 4.335128 5.163951 11 H 2.166606 2.848368 3.123079 4.395731 5.182435 12 H 2.175904 3.491292 3.969429 5.402397 6.209520 13 H 3.495433 3.955859 3.402026 4.592941 4.855106 14 H 2.859642 3.420430 3.123807 4.409629 4.882062 15 H 4.888900 4.623400 3.374472 3.903583 3.508353 16 N 6.124223 5.284032 3.838664 3.441803 2.420969 17 O 7.293379 6.395849 4.936176 4.344999 3.136746 18 O 5.685773 5.016015 3.734150 3.651575 3.025769 19 H 6.137199 5.249315 3.781156 3.313072 2.221682 20 H 6.021078 4.684696 3.437870 2.138012 1.085204 21 H 4.265613 2.753198 2.197788 1.083866 2.105384 22 O 2.413697 1.232638 2.367360 2.827573 4.183020 23 H 1.090584 2.125776 3.442527 4.632736 5.835904 24 H 1.099784 2.133207 3.114251 4.396590 5.477648 6 7 8 9 10 6 C 0.000000 7 C 1.495111 0.000000 8 C 2.515726 1.381025 0.000000 9 C 3.881391 2.482913 1.510635 0.000000 10 C 4.988923 3.772941 2.516932 1.542817 0.000000 11 H 5.050465 3.980963 2.822350 2.165139 1.095964 12 H 5.932570 4.613428 3.454470 2.167711 1.091160 13 H 4.063066 2.631498 2.134874 1.093375 2.182504 14 H 4.319838 2.900719 2.135230 1.099323 2.178582 15 H 2.235186 1.084926 2.127287 2.653520 4.133732 16 N 1.487051 2.391315 3.403379 4.586695 5.606600 17 O 2.335501 3.429870 4.547951 5.724627 6.789016 18 O 2.285380 2.561793 3.217037 4.170116 4.989799 19 H 1.242415 2.225346 3.393711 4.645289 5.903162 20 H 2.215214 3.510892 3.976742 5.486571 6.216871 21 H 3.451784 3.915296 3.476658 4.778195 4.956677 22 O 5.071728 4.764300 3.632042 4.214490 3.670879 23 H 6.187887 5.290160 3.909936 3.501536 2.192012 24 H 5.653594 4.624056 3.332499 2.842694 2.178655 11 12 13 14 15 11 H 0.000000 12 H 1.763410 0.000000 13 H 2.461905 2.542770 0.000000 14 H 3.071917 2.465305 1.766032 0.000000 15 H 4.420022 4.782146 2.477890 2.856819 0.000000 16 N 5.405806 6.524230 4.468969 5.224529 2.852921 17 O 6.579551 7.692385 5.551603 6.299912 3.718928 18 O 4.592937 5.871541 3.916838 5.002807 3.022006 19 H 6.106049 6.777603 4.812247 4.838420 2.551303 20 H 6.184104 7.273637 5.909570 5.951579 4.407310 21 H 4.979524 6.013631 5.536006 5.255055 4.983221 22 O 3.846580 4.532565 5.179692 4.604965 5.694351 23 H 2.488044 2.554545 4.339074 3.864546 5.909077 24 H 3.074887 2.484950 3.856076 2.718222 5.100024 16 17 18 19 20 16 N 0.000000 17 O 1.187660 0.000000 18 O 1.254452 2.176852 0.000000 19 H 2.217800 2.544251 3.284984 0.000000 20 H 2.797864 3.135195 3.576369 2.589349 0.000000 21 H 4.324317 5.119286 4.522703 4.194840 2.452576 22 O 5.991228 7.026628 5.792024 5.923406 4.864460 23 H 6.947334 8.117036 6.407907 7.117780 6.753324 24 H 6.680873 7.822998 6.387420 6.346667 6.452258 21 22 23 24 21 H 0.000000 22 O 2.532457 0.000000 23 H 4.786158 2.564443 0.000000 24 H 4.730727 2.879756 1.760261 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.262198 -0.284014 0.119106 2 6 0 -2.296824 0.894419 0.139048 3 6 0 -0.843104 0.641085 -0.153451 4 6 0 0.090871 1.743325 -0.125430 5 6 0 1.409112 1.551322 -0.379178 6 6 0 1.917503 0.193922 -0.722217 7 6 0 0.882790 -0.877459 -0.852084 8 6 0 -0.423887 -0.684705 -0.448757 9 6 0 -1.357418 -1.872342 -0.456433 10 6 0 -2.576331 -1.624315 0.456264 11 1 0 -2.244600 -1.606872 1.500672 12 1 0 -3.285022 -2.447358 0.351446 13 1 0 -0.808469 -2.760700 -0.132480 14 1 0 -1.691779 -2.052772 -1.488013 15 1 0 1.150523 -1.818182 -1.321577 16 7 0 2.857913 -0.249673 0.340879 17 8 0 4.026570 -0.059303 0.248493 18 8 0 2.274807 -0.813916 1.297575 19 1 0 2.543493 0.266668 -1.792937 20 1 0 2.125829 2.364939 -0.334327 21 1 0 -0.255973 2.742209 0.112680 22 8 0 -2.676732 2.044166 0.369584 23 1 0 -4.070565 -0.061501 0.816533 24 1 0 -3.709072 -0.333728 -0.884565 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4334868 0.4668792 0.3889303 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 874.7617720168 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 230 RedAO= T EigKep= 6.07D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572037/Gau-18576.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999972 0.006297 0.003779 -0.001055 Ang= 0.85 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -667.069082002 A.U. after 17 cycles NFock= 17 Conv=0.63D-08 -V/T= 2.0094 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 0.008974513 -0.001860997 0.003315744 2 6 -0.031571855 0.000584456 -0.002997430 3 6 0.007506861 -0.006127439 0.012633332 4 6 -0.003919925 0.002247829 -0.005830180 5 6 0.001959974 -0.001349363 -0.003790359 6 6 0.018407945 0.075098213 0.009788117 7 6 -0.013341097 0.001311468 0.005124232 8 6 0.012236172 0.009194229 0.002097210 9 6 -0.012022507 -0.000433967 -0.004093996 10 6 0.000461530 0.002399291 0.005051407 11 1 0.000413962 -0.001000045 -0.001318186 12 1 -0.000604828 -0.000596169 -0.001249996 13 1 0.000455276 0.000296732 -0.000283072 14 1 0.000246079 -0.000023896 -0.000688291 15 1 0.005269737 -0.007365845 0.002140263 16 7 -0.001991874 -0.046790010 -0.033998716 17 8 0.016355889 0.004826370 0.028417751 18 8 0.003113539 0.017021947 0.014023791 19 1 -0.029413347 -0.046250585 -0.021292509 20 1 0.000289672 -0.002681430 0.000891774 21 1 -0.003727746 0.000773031 -0.005094027 22 8 0.024103552 -0.000447902 -0.004021922 23 1 -0.002396488 0.000276778 0.000209629 24 1 -0.000805033 0.000897305 0.000965433 ------------------------------------------------------------------- Cartesian Forces: Max 0.075098213 RMS 0.015496045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058761403 RMS 0.007567092 Search for a local minimum. Step number 3 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00233 0.00496 0.00661 Eigenvalues --- 0.00754 0.01184 0.01319 0.01580 0.01636 Eigenvalues --- 0.02035 0.02619 0.02813 0.03388 0.03549 Eigenvalues --- 0.04453 0.04703 0.05089 0.05634 0.06033 Eigenvalues --- 0.06371 0.06575 0.07951 0.08098 0.09223 Eigenvalues --- 0.09480 0.09871 0.10599 0.12191 0.15926 Eigenvalues --- 0.15966 0.16000 0.16592 0.19093 0.19347 Eigenvalues --- 0.20697 0.22489 0.23760 0.24466 0.24884 Eigenvalues --- 0.24998 0.25276 0.27704 0.28314 0.28450 Eigenvalues --- 0.28887 0.29593 0.30338 0.31344 0.31534 Eigenvalues --- 0.31882 0.31921 0.31976 0.32010 0.32031 Eigenvalues --- 0.32117 0.33176 0.33263 0.34620 0.37702 Eigenvalues --- 0.44916 0.51371 0.52938 0.55801 0.82802 Eigenvalues --- 0.99381 RFO step: Lambda=-3.34497174D-02 EMin= 2.30083542D-03 Quartic linear search produced a step of 0.17409. Iteration 1 RMS(Cart)= 0.05817699 RMS(Int)= 0.01942318 Iteration 2 RMS(Cart)= 0.01677021 RMS(Int)= 0.00234061 Iteration 3 RMS(Cart)= 0.00225899 RMS(Int)= 0.00018031 Iteration 4 RMS(Cart)= 0.00000035 RMS(Int)= 0.00018031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87900 -0.00701 0.00048 -0.02253 -0.02207 2.85693 R2 2.91563 -0.00285 0.00320 -0.01171 -0.00855 2.90708 R3 2.06091 0.00174 -0.00562 0.00875 0.00313 2.06403 R4 2.07829 0.00059 -0.00348 0.00390 0.00042 2.07871 R5 2.84279 0.00310 0.03060 -0.00439 0.02622 2.86901 R6 2.32935 -0.02316 0.00437 -0.02584 -0.02147 2.30788 R7 2.73066 -0.01372 0.02131 -0.03372 -0.01242 2.71824 R8 2.68625 -0.00021 0.01645 -0.00686 0.00949 2.69574 R9 2.56266 0.00137 0.00293 0.00092 0.00395 2.56661 R10 2.04821 0.00099 -0.00440 0.00551 0.00111 2.04932 R11 2.81479 0.00139 -0.00266 0.00690 0.00437 2.81916 R12 2.05074 0.00097 -0.00428 0.00540 0.00113 2.05186 R13 2.82535 -0.00311 -0.01050 -0.00122 -0.01171 2.81364 R14 2.81012 0.03143 -0.00723 0.10706 0.09984 2.90996 R15 2.34782 -0.05876 -0.06088 -0.36642 -0.42729 1.92053 R16 2.60976 -0.00063 -0.03609 0.02608 -0.01014 2.59962 R17 2.05021 0.00169 -0.00147 0.00573 0.00426 2.05447 R18 2.85469 0.00459 0.00105 0.01329 0.01436 2.86904 R19 2.91550 -0.00202 0.00334 -0.00853 -0.00518 2.91032 R20 2.06618 0.00030 -0.00487 0.00387 -0.00100 2.06518 R21 2.07742 0.00023 -0.00352 0.00281 -0.00071 2.07671 R22 2.07107 0.00068 -0.00460 0.00488 0.00028 2.07135 R23 2.06199 0.00116 -0.00559 0.00696 0.00136 2.06336 R24 2.24435 0.03211 -0.01543 0.04779 0.03236 2.27671 R25 2.37057 -0.02221 -0.04947 -0.02809 -0.07756 2.29301 A1 1.96861 0.00047 0.00154 -0.00183 -0.00041 1.96820 A2 1.87915 -0.00095 -0.00404 -0.00250 -0.00652 1.87263 A3 1.88009 -0.00111 -0.00020 -0.00733 -0.00752 1.87257 A4 1.94657 0.00103 0.00437 0.00519 0.00957 1.95614 A5 1.91855 0.00084 -0.00091 0.00763 0.00676 1.92531 A6 1.86675 -0.00041 -0.00103 -0.00175 -0.00289 1.86386 A7 2.07091 -0.00055 -0.00380 -0.00066 -0.00453 2.06638 A8 2.12779 0.00937 0.00927 0.02994 0.03924 2.16704 A9 2.08435 -0.00882 -0.00548 -0.02928 -0.03472 2.04964 A10 2.08561 -0.01016 0.00247 -0.03782 -0.03520 2.05041 A11 2.07424 0.00455 -0.00265 0.01919 0.01665 2.09088 A12 2.12333 0.00562 0.00017 0.01866 0.01850 2.14183 A13 2.11376 -0.00225 -0.00721 -0.00713 -0.01442 2.09933 A14 2.09487 -0.00526 -0.00088 -0.02794 -0.02879 2.06608 A15 2.07449 0.00751 0.00808 0.03515 0.04326 2.11775 A16 2.09891 0.00137 -0.00915 0.01425 0.00517 2.10408 A17 2.12718 -0.00038 0.00561 -0.00639 -0.00082 2.12636 A18 2.05707 -0.00099 0.00354 -0.00787 -0.00436 2.05271 A19 2.02286 -0.00271 0.01316 -0.01466 -0.00153 2.02133 A20 1.89974 -0.00150 -0.00223 -0.00700 -0.00956 1.89019 A21 1.89345 0.00182 -0.00218 0.00626 0.00377 1.89722 A22 1.86084 0.00572 -0.00600 0.03769 0.03189 1.89274 A23 1.89209 0.00101 -0.00164 0.01164 0.01005 1.90215 A24 1.89119 -0.00461 -0.00165 -0.03629 -0.03815 1.85303 A25 2.12872 0.00187 0.00552 0.00859 0.01374 2.14246 A26 2.08076 -0.00531 -0.00222 -0.02892 -0.03113 2.04963 A27 2.07247 0.00349 -0.00324 0.02157 0.01834 2.09081 A28 2.05995 -0.00350 -0.00170 -0.01087 -0.01312 2.04683 A29 2.15563 -0.00845 -0.00111 -0.03337 -0.03436 2.12126 A30 2.06404 0.01205 0.00296 0.04594 0.04909 2.11313 A31 1.93782 0.00357 0.00139 0.01397 0.01531 1.95313 A32 1.90392 -0.00144 -0.00167 -0.00384 -0.00546 1.89846 A33 1.89838 -0.00040 0.00054 0.00107 0.00157 1.89995 A34 1.93051 -0.00093 0.00245 -0.00845 -0.00604 1.92447 A35 1.91900 -0.00111 -0.00161 -0.00122 -0.00282 1.91619 A36 1.87275 0.00019 -0.00121 -0.00197 -0.00320 1.86954 A37 1.94077 0.00031 0.00609 -0.00434 0.00177 1.94254 A38 1.90601 0.00088 -0.00060 0.00746 0.00680 1.91281 A39 1.92360 -0.00097 -0.00155 -0.00595 -0.00746 1.91615 A40 1.90410 -0.00003 -0.00148 0.00512 0.00356 1.90766 A41 1.91245 0.00034 -0.00247 0.00295 0.00048 1.91292 A42 1.87563 -0.00056 -0.00017 -0.00513 -0.00530 1.87033 A43 2.11631 -0.01064 0.00254 -0.04390 -0.04195 2.07435 A44 1.96647 0.00356 -0.01485 0.02610 0.01066 1.97713 A45 2.20039 0.00707 0.01230 0.01743 0.02914 2.22952 D1 0.47579 0.00017 -0.00147 0.00291 0.00150 0.47729 D2 -2.68277 -0.00007 -0.00194 0.00264 0.00072 -2.68206 D3 2.63090 0.00110 0.00223 0.00650 0.00872 2.63962 D4 -0.52766 0.00087 0.00177 0.00622 0.00793 -0.51973 D5 -1.64461 -0.00042 -0.00116 -0.00046 -0.00155 -1.64615 D6 1.48002 -0.00065 -0.00163 -0.00073 -0.00233 1.47769 D7 -0.93760 -0.00018 -0.00123 -0.00535 -0.00654 -0.94414 D8 1.16455 0.00055 0.00034 0.00317 0.00354 1.16809 D9 -3.06199 -0.00017 -0.00116 -0.00209 -0.00325 -3.06523 D10 -3.05486 -0.00003 -0.00024 -0.00457 -0.00477 -3.05964 D11 -0.95271 0.00070 0.00134 0.00394 0.00531 -0.94741 D12 1.10393 -0.00002 -0.00016 -0.00132 -0.00148 1.10245 D13 1.16085 -0.00071 -0.00110 -0.01057 -0.01167 1.14918 D14 -3.02018 0.00003 0.00047 -0.00206 -0.00159 -3.02177 D15 -0.96354 -0.00069 -0.00102 -0.00732 -0.00838 -0.97191 D16 -3.13018 -0.00046 -0.00017 -0.00845 -0.00859 -3.13877 D17 0.00916 0.00032 -0.00025 0.00498 0.00468 0.01384 D18 0.02795 -0.00041 0.00016 -0.00876 -0.00858 0.01938 D19 -3.11590 0.00037 0.00008 0.00467 0.00470 -3.11120 D20 3.13736 0.00044 -0.00052 0.01103 0.01034 -3.13549 D21 0.00842 -0.00011 -0.00003 0.00323 0.00326 0.01168 D22 -0.00191 -0.00036 -0.00043 -0.00279 -0.00335 -0.00526 D23 -3.13085 -0.00091 0.00006 -0.01059 -0.01042 -3.14128 D24 3.02465 0.00125 0.00183 0.01716 0.01840 3.04305 D25 -0.02461 -0.00072 -0.00015 -0.00738 -0.00738 -0.03199 D26 -0.11925 0.00202 0.00175 0.03081 0.03232 -0.08693 D27 3.11467 0.00005 -0.00023 0.00628 0.00655 3.12122 D28 0.02255 -0.00032 0.00115 -0.00200 -0.00086 0.02169 D29 -3.11123 -0.00027 0.00162 -0.00081 0.00093 -3.11030 D30 -3.13155 0.00013 0.00061 0.00527 0.00590 -3.12565 D31 0.01786 0.00018 0.00109 0.00645 0.00769 0.02555 D32 0.06895 -0.00038 -0.00365 -0.01770 -0.02118 0.04777 D33 -2.02741 -0.00485 -0.00308 -0.05151 -0.05442 -2.08183 D34 2.20132 0.00047 0.00146 -0.00777 -0.00603 2.19529 D35 -3.08015 -0.00043 -0.00410 -0.01883 -0.02288 -3.10303 D36 1.10667 -0.00489 -0.00353 -0.05264 -0.05612 1.05055 D37 -0.94778 0.00042 0.00101 -0.00890 -0.00773 -0.95551 D38 -0.19515 0.00169 0.00299 0.04583 0.04926 -0.14589 D39 2.89234 0.00295 0.00415 0.07334 0.07754 2.96989 D40 1.92216 0.00230 0.00431 0.05565 0.06020 1.98236 D41 -1.27353 0.00356 0.00547 0.08316 0.08848 -1.18505 D42 -2.32824 0.00041 -0.00179 0.03875 0.03742 -2.29082 D43 0.75925 0.00167 -0.00063 0.06626 0.06570 0.82496 D44 -1.62036 0.00167 0.00691 0.04261 0.04930 -1.57105 D45 1.51476 -0.00034 0.00616 -0.01563 -0.00966 1.50510 D46 2.46891 0.00227 -0.00404 0.04088 0.03666 2.50558 D47 -0.67915 0.00026 -0.00479 -0.01735 -0.02230 -0.70145 D48 0.43553 0.00043 0.00205 0.02584 0.02824 0.46377 D49 -2.71254 -0.00159 0.00130 -0.03240 -0.03072 -2.74326 D50 0.21857 -0.00259 -0.00401 -0.05157 -0.05541 0.16316 D51 -3.01041 -0.00178 -0.00236 -0.03246 -0.03425 -3.04466 D52 -2.86917 -0.00358 -0.00520 -0.07745 -0.08286 -2.95203 D53 0.18503 -0.00277 -0.00355 -0.05833 -0.06170 0.12334 D54 -0.44065 0.00032 0.00229 -0.00035 0.00181 -0.43884 D55 -2.57250 0.00013 -0.00057 0.00374 0.00313 -2.56937 D56 1.67318 0.00093 0.00152 0.00762 0.00910 1.68228 D57 2.79348 -0.00088 0.00057 -0.02211 -0.02166 2.77183 D58 0.66163 -0.00107 -0.00229 -0.01802 -0.02033 0.64130 D59 -1.37587 -0.00027 -0.00021 -0.01414 -0.01436 -1.39023 D60 0.90595 0.00128 0.00076 0.01085 0.01158 0.91753 D61 -1.19733 0.00001 -0.00134 0.00096 -0.00039 -1.19772 D62 3.03683 0.00050 0.00121 0.00248 0.00367 3.04050 D63 3.02227 0.00124 0.00121 0.00967 0.01083 3.03309 D64 0.91899 -0.00003 -0.00089 -0.00023 -0.00114 0.91785 D65 -1.13004 0.00046 0.00165 0.00130 0.00293 -1.12712 D66 -1.19571 0.00021 0.00024 0.00128 0.00149 -1.19422 D67 2.98420 -0.00107 -0.00187 -0.00861 -0.01048 2.97372 D68 0.93516 -0.00057 0.00068 -0.00709 -0.00641 0.92875 Item Value Threshold Converged? Maximum Force 0.058761 0.000450 NO RMS Force 0.007567 0.000300 NO Maximum Displacement 0.304849 0.001800 NO RMS Displacement 0.066152 0.001200 NO Predicted change in Energy=-2.508318D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005773 0.004988 -0.036168 2 6 0 -0.087151 -0.006034 1.473419 3 6 0 1.207605 -0.008134 2.266246 4 6 0 1.107266 -0.022278 3.701103 5 6 0 2.229432 -0.017682 4.466225 6 6 0 3.579174 0.029903 3.832584 7 6 0 3.594875 0.134496 2.347429 8 6 0 2.458516 0.017349 1.581009 9 6 0 2.533789 0.005453 0.064689 10 6 0 1.286189 -0.639277 -0.567491 11 1 0 1.280505 -1.712434 -0.344413 12 1 0 1.331064 -0.536200 -1.653569 13 1 0 3.433953 -0.534976 -0.238543 14 1 0 2.640725 1.038770 -0.293784 15 1 0 4.550459 0.335525 1.869509 16 7 0 4.349495 -1.239758 4.239774 17 8 0 5.020392 -1.216958 5.240216 18 8 0 4.131422 -2.186766 3.513151 19 1 0 4.095820 0.812372 4.224612 20 1 0 2.183539 -0.056923 5.550344 21 1 0 0.119621 -0.041880 4.148550 22 8 0 -1.133034 0.004512 2.103922 23 1 0 -0.899791 -0.496578 -0.413197 24 1 0 -0.070020 1.054470 -0.359385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511820 0.000000 3 C 2.602609 1.518213 0.000000 4 C 3.899589 2.527740 1.438430 0.000000 5 C 5.026749 3.784650 2.425722 1.358194 0.000000 6 C 5.274439 4.359918 2.842393 2.475952 1.491833 7 C 4.320066 3.786945 2.392904 2.836408 2.525250 8 C 2.947564 2.548047 1.426527 2.514408 2.894508 9 C 2.541563 2.975563 2.570175 3.906307 4.412106 10 C 1.538359 2.540152 2.904236 4.316664 5.158913 11 H 2.167733 2.843729 3.118573 4.387806 5.187956 12 H 2.167026 3.474258 3.957152 5.383931 6.207077 13 H 3.487726 3.950793 3.392367 4.604035 4.883984 14 H 2.852897 3.414078 3.115059 4.408677 4.893152 15 H 4.949758 4.667009 3.383810 3.916419 3.500693 16 N 6.229080 5.372022 3.909371 3.504922 2.457523 17 O 7.388892 6.460812 4.984285 4.371348 3.134770 18 O 5.875188 5.168409 3.853558 3.723688 3.038230 19 H 5.969019 5.073075 3.584719 3.146769 2.056883 20 H 6.000503 4.666898 3.426386 2.139920 1.085799 21 H 4.186859 2.683350 2.174377 1.084452 2.133731 22 O 2.418823 1.221277 2.346295 2.751480 4.109397 23 H 1.092240 2.111952 3.443707 4.602250 5.816368 24 H 1.100005 2.117578 3.107313 4.362677 5.451926 6 7 8 9 10 6 C 0.000000 7 C 1.488916 0.000000 8 C 2.515079 1.375658 0.000000 9 C 3.910301 2.520606 1.518233 0.000000 10 C 5.006619 3.798093 2.534080 1.540076 0.000000 11 H 5.076113 4.001684 2.843785 2.165462 1.096112 12 H 5.955866 4.645714 3.469878 2.166182 1.091881 13 H 4.112694 2.676067 2.137126 1.092845 2.175311 14 H 4.350335 2.950275 2.142743 1.098945 2.173827 15 H 2.211439 1.087180 2.135578 2.726404 4.188635 16 N 1.539882 2.457437 3.496449 4.720029 5.731860 17 O 2.369219 3.496676 4.634277 5.870568 6.928741 18 O 2.306650 2.652366 3.374894 4.387499 5.209770 19 H 1.016301 2.057737 3.209590 4.516195 5.741565 20 H 2.214957 3.505307 3.979542 5.497179 6.210658 21 H 3.474693 3.918231 3.473645 4.744298 4.894774 22 O 5.019344 4.735959 3.629440 4.195719 3.661086 23 H 6.193946 5.312376 3.939442 3.502839 2.196060 24 H 5.651456 4.648080 3.351752 2.839030 2.179769 11 12 13 14 15 11 H 0.000000 12 H 1.760674 0.000000 13 H 2.456615 2.534648 0.000000 14 H 3.069509 2.458608 1.763218 0.000000 15 H 4.448392 4.851441 2.539338 2.970097 0.000000 16 N 5.536867 6.658634 4.624960 5.353946 2.853079 17 O 6.739462 7.848493 5.744449 6.432440 3.740683 18 O 4.820116 6.104209 4.158134 5.207591 3.039589 19 H 5.930990 6.634421 4.708839 4.752311 2.445525 20 H 6.189051 7.269992 5.941656 5.963505 4.393731 21 H 4.932051 5.947818 5.520374 5.220929 4.996878 22 O 3.842840 4.525803 5.160965 4.589110 5.697947 23 H 2.497344 2.552804 4.337432 3.860933 5.967274 24 H 3.078945 2.483582 3.849515 2.711583 5.180123 16 17 18 19 20 16 N 0.000000 17 O 1.204785 0.000000 18 O 1.213409 2.171072 0.000000 19 H 2.067805 2.450401 3.082576 0.000000 20 H 2.794291 3.080519 3.532795 2.483960 0.000000 21 H 4.397166 5.156559 4.593345 4.067639 2.494997 22 O 6.014000 7.013770 5.873850 5.700076 4.783435 23 H 7.053897 8.217579 6.601973 6.941092 6.727856 24 H 6.778485 7.901090 6.569190 6.198860 6.421730 21 22 23 24 21 H 0.000000 22 O 2.398291 0.000000 23 H 4.696327 2.577088 0.000000 24 H 4.643213 2.881023 1.759877 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.299124 -0.234993 0.126112 2 6 0 -2.311869 0.909899 0.138292 3 6 0 -0.852681 0.608083 -0.152652 4 6 0 0.070130 1.711302 -0.132448 5 6 0 1.387605 1.507023 -0.391718 6 6 0 1.891952 0.143813 -0.727666 7 6 0 0.859804 -0.925564 -0.816968 8 6 0 -0.449855 -0.728845 -0.444772 9 6 0 -1.442249 -1.877780 -0.433181 10 6 0 -2.649814 -1.584831 0.476655 11 1 0 -2.321421 -1.574260 1.522365 12 1 0 -3.385530 -2.385586 0.378076 13 1 0 -0.928384 -2.783037 -0.100370 14 1 0 -1.786284 -2.060393 -1.460786 15 1 0 1.168814 -1.887779 -1.217737 16 7 0 2.926302 -0.265083 0.337305 17 8 0 4.085697 0.008294 0.156821 18 8 0 2.428287 -0.779525 1.316943 19 1 0 2.396325 0.190909 -1.608721 20 1 0 2.110645 2.316244 -0.355168 21 1 0 -0.312637 2.699276 0.098707 22 8 0 -2.614193 2.073919 0.350832 23 1 0 -4.105397 0.024176 0.815854 24 1 0 -3.741968 -0.274131 -0.880053 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4493970 0.4548876 0.3808648 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 872.4789245525 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 230 RedAO= T EigKep= 5.88D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572037/Gau-18576.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999947 0.008834 -0.004486 0.002776 Ang= 1.18 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -667.082455324 A.U. after 17 cycles NFock= 17 Conv=0.75D-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 0.002703012 -0.001508262 0.001200006 2 6 -0.011001079 -0.000156124 0.002260148 3 6 0.003645449 -0.004068784 0.009780600 4 6 -0.000943682 0.001566347 -0.008844624 5 6 0.002375057 -0.004539324 -0.001344120 6 6 -0.041321424 -0.023060320 -0.030972593 7 6 -0.004685700 -0.001008221 0.000250688 8 6 0.004652680 0.005442846 0.000224493 9 6 -0.005351032 0.000090577 -0.000041055 10 6 0.000377224 0.001336637 0.004197928 11 1 -0.000039586 -0.000755354 -0.000780870 12 1 0.000145095 -0.000407196 -0.000770943 13 1 0.001242913 0.000469607 -0.000576177 14 1 0.000320958 0.000214933 -0.000051751 15 1 0.002005640 -0.004921631 0.000508454 16 7 0.001031693 -0.015640831 0.003662826 17 8 0.003899197 0.008593827 0.007410099 18 8 0.000239468 -0.011081456 -0.008396081 19 1 0.036412926 0.049125159 0.027473663 20 1 0.000195833 -0.001245363 0.000884155 21 1 -0.001085219 0.000454877 -0.001671007 22 8 0.006747353 -0.000124889 -0.003659780 23 1 -0.001261320 0.000483162 -0.000809091 24 1 -0.000305458 0.000739785 0.000065032 ------------------------------------------------------------------- Cartesian Forces: Max 0.049125159 RMS 0.011108768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066930621 RMS 0.006446260 Search for a local minimum. Step number 4 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.34D-02 DEPred=-2.51D-02 R= 5.33D-01 TightC=F SS= 1.41D+00 RLast= 5.28D-01 DXNew= 8.4853D-01 1.5845D+00 Trust test= 5.33D-01 RLast= 5.28D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00232 0.00258 0.00478 0.00662 Eigenvalues --- 0.00749 0.01137 0.01290 0.01562 0.01629 Eigenvalues --- 0.02030 0.02618 0.02814 0.03389 0.03526 Eigenvalues --- 0.04440 0.04565 0.05058 0.05601 0.05992 Eigenvalues --- 0.06243 0.06679 0.08004 0.08115 0.09343 Eigenvalues --- 0.09513 0.10652 0.12223 0.15467 0.15996 Eigenvalues --- 0.16003 0.16621 0.19041 0.19492 0.20450 Eigenvalues --- 0.21485 0.22511 0.24048 0.24471 0.24912 Eigenvalues --- 0.25135 0.27619 0.27923 0.28280 0.28658 Eigenvalues --- 0.28893 0.29632 0.29823 0.31343 0.31640 Eigenvalues --- 0.31880 0.31918 0.31967 0.32008 0.32015 Eigenvalues --- 0.32043 0.33164 0.33258 0.34625 0.40066 Eigenvalues --- 0.44618 0.51334 0.52653 0.55632 0.79931 Eigenvalues --- 0.97852 RFO step: Lambda=-1.59993720D-02 EMin= 2.30068094D-03 Quartic linear search produced a step of -0.26581. Iteration 1 RMS(Cart)= 0.07502350 RMS(Int)= 0.00503859 Iteration 2 RMS(Cart)= 0.00525575 RMS(Int)= 0.00040539 Iteration 3 RMS(Cart)= 0.00004865 RMS(Int)= 0.00040189 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00040189 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85693 -0.00195 0.00587 -0.01530 -0.00937 2.84756 R2 2.90708 -0.00101 0.00227 -0.00837 -0.00606 2.90102 R3 2.06403 0.00109 -0.00083 0.00367 0.00284 2.06687 R4 2.07871 0.00070 -0.00011 0.00161 0.00150 2.08021 R5 2.86901 0.00275 -0.00697 0.01193 0.00493 2.87394 R6 2.30788 -0.00767 0.00571 -0.01558 -0.00987 2.29800 R7 2.71824 -0.01060 0.00330 -0.02202 -0.01824 2.70000 R8 2.69574 0.00043 -0.00252 0.00402 0.00154 2.69728 R9 2.56661 0.00107 -0.00105 0.00207 0.00139 2.56801 R10 2.04932 0.00029 -0.00029 0.00108 0.00079 2.05011 R11 2.81916 -0.00104 -0.00116 -0.00099 -0.00225 2.81690 R12 2.05186 0.00092 -0.00030 0.00234 0.00204 2.05390 R13 2.81364 -0.00137 0.00311 -0.00974 -0.00712 2.80653 R14 2.90996 0.01824 -0.02654 0.08808 0.06154 2.97149 R15 1.92053 0.06693 0.11358 0.07128 0.18486 2.10539 R16 2.59962 -0.00148 0.00270 -0.01334 -0.01102 2.58860 R17 2.05447 0.00063 -0.00113 0.00323 0.00210 2.05657 R18 2.86904 -0.00059 -0.00382 0.00576 0.00189 2.87093 R19 2.91032 -0.00123 0.00138 -0.00682 -0.00537 2.90495 R20 2.06518 0.00095 0.00027 0.00136 0.00163 2.06681 R21 2.07671 0.00025 0.00019 0.00011 0.00030 2.07701 R22 2.07135 0.00058 -0.00007 0.00125 0.00117 2.07252 R23 2.06336 0.00073 -0.00036 0.00207 0.00170 2.06506 R24 2.27671 0.00849 -0.00860 0.02282 0.01422 2.29093 R25 2.29301 0.01363 0.02062 -0.01894 0.00168 2.29469 A1 1.96820 -0.00005 0.00011 -0.00447 -0.00433 1.96387 A2 1.87263 0.00010 0.00173 -0.00186 -0.00014 1.87249 A3 1.87257 -0.00024 0.00200 -0.00754 -0.00554 1.86702 A4 1.95614 0.00038 -0.00254 0.01282 0.01028 1.96642 A5 1.92531 0.00019 -0.00180 0.00542 0.00357 1.92888 A6 1.86386 -0.00042 0.00077 -0.00543 -0.00467 1.85919 A7 2.06638 -0.00121 0.00121 -0.00502 -0.00390 2.06248 A8 2.16704 0.00101 -0.01043 0.02324 0.01284 2.17988 A9 2.04964 0.00020 0.00923 -0.01831 -0.00904 2.04060 A10 2.05041 -0.00365 0.00936 -0.03073 -0.02099 2.02942 A11 2.09088 0.00177 -0.00442 0.01443 0.01001 2.10090 A12 2.14183 0.00188 -0.00492 0.01606 0.01057 2.15240 A13 2.09933 -0.00013 0.00383 -0.00889 -0.00543 2.09391 A14 2.06608 -0.00195 0.00765 -0.02508 -0.01726 2.04882 A15 2.11775 0.00209 -0.01150 0.03403 0.02269 2.14045 A16 2.10408 0.00014 -0.00137 0.00062 -0.00169 2.10239 A17 2.12636 0.00014 0.00022 0.00173 0.00241 2.12877 A18 2.05271 -0.00029 0.00116 -0.00236 -0.00073 2.05198 A19 2.02133 -0.00064 0.00041 0.00654 0.00554 2.02687 A20 1.89019 -0.00350 0.00254 -0.02388 -0.02089 1.86930 A21 1.89722 0.00230 -0.00100 0.01824 0.01690 1.91412 A22 1.89274 0.00315 -0.00848 0.02325 0.01535 1.90808 A23 1.90215 0.00091 -0.00267 0.02303 0.02052 1.92267 A24 1.85303 -0.00246 0.01014 -0.05352 -0.04356 1.80948 A25 2.14246 -0.00059 -0.00365 0.00940 0.00255 2.14501 A26 2.04963 -0.00107 0.00828 -0.02281 -0.01458 2.03505 A27 2.09081 0.00168 -0.00488 0.01555 0.01060 2.10142 A28 2.04683 -0.00034 0.00349 -0.00327 -0.00153 2.04530 A29 2.12126 -0.00254 0.00913 -0.02554 -0.01631 2.10495 A30 2.11313 0.00294 -0.01305 0.03223 0.01970 2.13284 A31 1.95313 0.00110 -0.00407 0.00876 0.00455 1.95768 A32 1.89846 -0.00049 0.00145 -0.00228 -0.00077 1.89769 A33 1.89995 -0.00028 -0.00042 0.00190 0.00148 1.90144 A34 1.92447 -0.00004 0.00161 -0.00199 -0.00039 1.92408 A35 1.91619 -0.00008 0.00075 0.00130 0.00213 1.91831 A36 1.86954 -0.00029 0.00085 -0.00842 -0.00758 1.86196 A37 1.94254 0.00087 -0.00047 0.00067 0.00024 1.94278 A38 1.91281 0.00014 -0.00181 0.00927 0.00739 1.92020 A39 1.91615 -0.00045 0.00198 -0.00589 -0.00390 1.91225 A40 1.90766 0.00018 -0.00095 0.00805 0.00708 1.91474 A41 1.91292 -0.00054 -0.00013 -0.00285 -0.00302 1.90991 A42 1.87033 -0.00024 0.00141 -0.00955 -0.00812 1.86221 A43 2.07435 -0.01393 0.01115 -0.05703 -0.04573 2.02862 A44 1.97713 0.00909 -0.00283 0.02576 0.02307 2.00020 A45 2.22952 0.00499 -0.00774 0.02963 0.02203 2.25156 D1 0.47729 -0.00003 -0.00040 0.00531 0.00491 0.48220 D2 -2.68206 -0.00015 -0.00019 -0.00123 -0.00147 -2.68353 D3 2.63962 0.00048 -0.00232 0.01730 0.01499 2.65461 D4 -0.51973 0.00037 -0.00211 0.01076 0.00861 -0.51112 D5 -1.64615 -0.00007 0.00041 0.00649 0.00689 -1.63926 D6 1.47769 -0.00018 0.00062 -0.00005 0.00051 1.47820 D7 -0.94414 -0.00038 0.00174 -0.01325 -0.01153 -0.95566 D8 1.16809 0.00050 -0.00094 0.00349 0.00255 1.17065 D9 -3.06523 0.00003 0.00086 -0.00610 -0.00526 -3.07049 D10 -3.05964 -0.00075 0.00127 -0.01701 -0.01575 -3.07539 D11 -0.94741 0.00013 -0.00141 -0.00027 -0.00167 -0.94908 D12 1.10245 -0.00034 0.00039 -0.00986 -0.00949 1.09297 D13 1.14918 -0.00060 0.00310 -0.02207 -0.01899 1.13020 D14 -3.02177 0.00029 0.00042 -0.00533 -0.00491 -3.02668 D15 -0.97191 -0.00019 0.00223 -0.01492 -0.01272 -0.98463 D16 -3.13877 -0.00023 0.00228 -0.01904 -0.01680 3.12762 D17 0.01384 -0.00003 -0.00124 0.00514 0.00382 0.01766 D18 0.01938 -0.00014 0.00228 -0.01336 -0.01115 0.00823 D19 -3.11120 0.00007 -0.00125 0.01082 0.00947 -3.10173 D20 -3.13549 0.00009 -0.00275 0.02468 0.02199 -3.11349 D21 0.01168 -0.00002 -0.00087 0.01249 0.01168 0.02336 D22 -0.00526 -0.00012 0.00089 -0.00028 0.00069 -0.00457 D23 -3.14128 -0.00023 0.00277 -0.01247 -0.00963 3.13228 D24 3.04305 0.00091 -0.00489 0.04884 0.04371 3.08676 D25 -0.03199 -0.00022 0.00196 -0.01043 -0.00833 -0.04032 D26 -0.08693 0.00116 -0.00859 0.07464 0.06605 -0.02089 D27 3.12122 0.00004 -0.00174 0.01537 0.01401 3.13523 D28 0.02169 0.00025 0.00023 0.00463 0.00475 0.02644 D29 -3.11030 0.00011 -0.00025 0.00659 0.00624 -3.10407 D30 -3.12565 0.00034 -0.00157 0.01699 0.01549 -3.11016 D31 0.02555 0.00021 -0.00204 0.01895 0.01697 0.04253 D32 0.04777 -0.00130 0.00563 -0.07616 -0.07057 -0.02280 D33 -2.08183 -0.00227 0.01446 -0.09256 -0.07818 -2.16000 D34 2.19529 0.00128 0.00160 -0.02646 -0.02481 2.17049 D35 -3.10303 -0.00117 0.00608 -0.07802 -0.07198 3.10818 D36 1.05055 -0.00213 0.01492 -0.09442 -0.07958 0.97097 D37 -0.95551 0.00141 0.00205 -0.02832 -0.02621 -0.98172 D38 -0.14589 0.00255 -0.01309 0.15551 0.14259 -0.00330 D39 2.96989 0.00325 -0.02061 0.25194 0.23115 -3.08215 D40 1.98236 -0.00003 -0.01600 0.14685 0.13101 2.11337 D41 -1.18505 0.00067 -0.02352 0.24328 0.21957 -0.96549 D42 -2.29082 -0.00077 -0.00995 0.10823 0.09857 -2.19225 D43 0.82496 -0.00007 -0.01746 0.20465 0.18712 1.01208 D44 -1.57105 -0.00128 -0.01311 0.04864 0.03475 -1.53630 D45 1.50510 0.00110 0.00257 0.02535 0.02713 1.53223 D46 2.50558 -0.00026 -0.00975 0.04096 0.03172 2.53730 D47 -0.70145 0.00213 0.00593 0.01768 0.02410 -0.67736 D48 0.46377 -0.00159 -0.00751 0.03057 0.02336 0.48713 D49 -2.74326 0.00079 0.00817 0.00728 0.01574 -2.72752 D50 0.16316 -0.00246 0.01473 -0.15434 -0.13937 0.02379 D51 -3.04466 -0.00157 0.00910 -0.09769 -0.08791 -3.13257 D52 -2.95203 -0.00314 0.02202 -0.25241 -0.23082 3.10034 D53 0.12334 -0.00224 0.01640 -0.19576 -0.17936 -0.05602 D54 -0.43884 0.00027 -0.00048 0.00295 0.00240 -0.43644 D55 -2.56937 -0.00007 -0.00083 0.00130 0.00044 -2.56893 D56 1.68228 0.00070 -0.00242 0.01155 0.00908 1.69136 D57 2.77183 -0.00076 0.00576 -0.05711 -0.05141 2.72042 D58 0.64130 -0.00110 0.00540 -0.05876 -0.05337 0.58793 D59 -1.39023 -0.00033 0.00382 -0.04851 -0.04473 -1.43497 D60 0.91753 0.00070 -0.00308 0.01438 0.01126 0.92879 D61 -1.19772 -0.00016 0.00010 -0.00304 -0.00297 -1.20069 D62 3.04050 0.00034 -0.00098 0.00547 0.00449 3.04499 D63 3.03309 0.00080 -0.00288 0.01601 0.01309 3.04619 D64 0.91785 -0.00006 0.00030 -0.00141 -0.00114 0.91671 D65 -1.12712 0.00044 -0.00078 0.00710 0.00632 -1.12080 D66 -1.19422 0.00038 -0.00040 0.00529 0.00487 -1.18935 D67 2.97372 -0.00048 0.00279 -0.01213 -0.00936 2.96436 D68 0.92875 0.00002 0.00170 -0.00361 -0.00190 0.92685 Item Value Threshold Converged? Maximum Force 0.066931 0.000450 NO RMS Force 0.006446 0.000300 NO Maximum Displacement 0.528548 0.001800 NO RMS Displacement 0.075938 0.001200 NO Predicted change in Energy=-1.192040D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022798 0.031395 -0.034896 2 6 0 -0.091186 -0.014930 1.469700 3 6 0 1.215508 -0.034657 2.247557 4 6 0 1.103537 -0.060744 3.671702 5 6 0 2.223572 -0.046486 4.441125 6 6 0 3.572278 0.030237 3.810954 7 6 0 3.599974 0.057669 2.326316 8 6 0 2.465461 0.012108 1.560003 9 6 0 2.512821 0.029535 0.041609 10 6 0 1.261039 -0.605616 -0.585053 11 1 0 1.257501 -1.685058 -0.391105 12 1 0 1.295036 -0.481714 -1.670256 13 1 0 3.411200 -0.500161 -0.287834 14 1 0 2.616217 1.068991 -0.300255 15 1 0 4.581937 0.055829 1.857144 16 7 0 4.393539 -1.208705 4.323928 17 8 0 5.003584 -1.055313 5.360270 18 8 0 4.259028 -2.215204 3.658059 19 1 0 4.128972 0.903584 4.221602 20 1 0 2.177400 -0.100021 5.525700 21 1 0 0.104306 -0.087101 4.093349 22 8 0 -1.118887 -0.014006 2.119784 23 1 0 -0.928494 -0.448711 -0.416321 24 1 0 -0.083471 1.091036 -0.326852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506861 0.000000 3 C 2.597568 1.520823 0.000000 4 C 3.875047 2.505649 1.428778 0.000000 5 C 5.008693 3.766758 2.414139 1.358931 0.000000 6 C 5.264517 4.347929 2.828920 2.474339 1.490641 7 C 4.324407 3.789950 2.387552 2.838359 2.525420 8 C 2.955590 2.558384 1.427340 2.513845 2.891851 9 C 2.536774 2.970232 2.559951 3.895101 4.409669 10 C 1.535153 2.529710 2.889939 4.294375 5.147967 11 H 2.170775 2.840929 3.112576 4.378185 5.193135 12 H 2.162029 3.463931 3.944039 5.361940 6.196820 13 H 3.484089 3.948555 3.386143 4.603947 4.896870 14 H 2.848056 3.411401 3.109883 4.397834 4.886629 15 H 4.978353 4.689691 3.390199 3.924981 3.499901 16 N 6.327814 5.448346 3.973610 3.545042 2.464395 17 O 7.453407 6.494276 5.008017 4.364722 3.096938 18 O 6.084337 5.343640 4.000914 3.820865 3.075648 19 H 6.009633 5.121169 3.642173 3.222667 2.140415 20 H 5.981503 4.648104 3.416977 2.142904 1.086877 21 H 4.131901 2.631912 2.155103 1.084870 2.147995 22 O 2.417875 1.216051 2.337981 2.711052 4.069608 23 H 1.093742 2.108631 3.444479 4.581659 5.804489 24 H 1.100799 2.109696 3.095499 4.327126 5.417564 6 7 8 9 10 6 C 0.000000 7 C 1.485150 0.000000 8 C 2.508417 1.369829 0.000000 9 C 3.915408 2.530332 1.519233 0.000000 10 C 5.007097 3.792972 2.536431 1.537232 0.000000 11 H 5.094873 3.988566 2.854183 2.168617 1.096733 12 H 5.957482 4.645026 3.471071 2.162142 1.092782 13 H 4.136102 2.679663 2.138070 1.093707 2.173167 14 H 4.346850 2.981514 2.144829 1.099104 2.172999 15 H 2.199418 1.088291 2.137680 2.752835 4.174949 16 N 1.572447 2.494775 3.584292 4.838243 5.854431 17 O 2.372221 3.523312 4.692918 5.972349 7.039584 18 O 2.353085 2.715482 3.546778 4.600739 5.438999 19 H 1.114125 2.141849 3.262837 4.565988 5.797125 20 H 2.214273 3.504945 3.977726 5.495867 6.199730 21 H 3.481428 3.919573 3.464496 4.714992 4.847095 22 O 4.986887 4.723922 3.627890 4.184497 3.651054 23 H 6.193239 5.318412 3.954383 3.504436 2.201623 24 H 5.622387 4.655632 3.349830 2.829007 2.180138 11 12 13 14 15 11 H 0.000000 12 H 1.756608 0.000000 13 H 2.460298 2.527762 0.000000 14 H 3.072319 2.455016 1.759088 0.000000 15 H 4.374607 4.851311 2.506129 3.089486 0.000000 16 N 5.682709 6.786713 4.768162 5.452508 2.778410 17 O 6.892607 7.969357 5.894486 6.500287 3.699232 18 O 5.068130 6.338862 4.385231 5.399353 2.916360 19 H 6.018595 6.683131 4.777103 4.771057 2.552357 20 H 6.194122 7.259893 5.956472 5.958264 4.389122 21 H 4.898332 5.898534 5.504628 5.191339 5.007017 22 O 3.839818 4.517763 5.153122 4.580445 5.707298 23 H 2.511527 2.552945 4.341901 3.857702 5.982312 24 H 3.083672 2.485670 3.840072 2.699909 5.254286 16 17 18 19 20 16 N 0.000000 17 O 1.212308 0.000000 18 O 1.214296 2.190259 0.000000 19 H 2.131251 2.428742 3.171961 0.000000 20 H 2.754034 2.987852 3.506460 2.552749 0.000000 21 H 4.439446 5.152227 4.688285 4.146787 2.519825 22 O 6.055773 7.004978 6.011117 5.727097 4.740588 23 H 7.167398 8.302200 6.828723 6.994069 6.713851 24 H 6.852895 7.926430 6.757813 6.202278 6.386120 21 22 23 24 21 H 0.000000 22 O 2.323037 0.000000 23 H 4.640535 2.580126 0.000000 24 H 4.578367 2.877366 1.758661 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.332418 -0.195452 0.102318 2 6 0 -2.324225 0.924029 0.132997 3 6 0 -0.865911 0.584424 -0.133256 4 6 0 0.052494 1.678718 -0.111805 5 6 0 1.369007 1.465324 -0.372474 6 6 0 1.859891 0.100098 -0.714820 7 6 0 0.840225 -0.979686 -0.718972 8 6 0 -0.479179 -0.758250 -0.424745 9 6 0 -1.507011 -1.877010 -0.422539 10 6 0 -2.715758 -1.552373 0.469999 11 1 0 -2.408626 -1.552272 1.522850 12 1 0 -3.468261 -2.337461 0.362536 13 1 0 -1.023230 -2.797707 -0.084208 14 1 0 -1.840980 -2.056770 -1.454130 15 1 0 1.199733 -1.988661 -0.911590 16 7 0 2.991453 -0.256713 0.317092 17 8 0 4.115125 0.088679 0.020859 18 8 0 2.596104 -0.773828 1.342182 19 1 0 2.393910 0.127719 -1.692232 20 1 0 2.101194 2.267514 -0.331306 21 1 0 -0.347641 2.661749 0.112879 22 8 0 -2.589474 2.093906 0.332522 23 1 0 -4.153494 0.088345 0.766822 24 1 0 -3.749515 -0.224447 -0.915989 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4687824 0.4438904 0.3727798 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 868.9643825525 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 230 RedAO= T EigKep= 5.35D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572037/Gau-18576.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999972 0.006382 -0.003682 0.001312 Ang= 0.86 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -667.091005864 A.U. after 16 cycles NFock= 16 Conv=0.71D-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 -0.000615416 -0.000696070 0.000475730 2 6 -0.003435128 -0.001780542 0.001026856 3 6 0.001550322 0.002018395 0.007124907 4 6 -0.000663325 0.001244826 -0.007754005 5 6 0.006591621 -0.000758823 0.001816937 6 6 -0.004230088 0.013286262 -0.002951818 7 6 0.003963942 -0.004547357 0.003784663 8 6 -0.000590310 0.003895350 -0.002569890 9 6 -0.001234260 -0.001983893 0.001236324 10 6 0.000242927 0.000655007 0.000699070 11 1 -0.000132235 -0.000163980 0.000128890 12 1 0.000198915 -0.000249044 -0.000404868 13 1 0.001104761 0.000512611 -0.000642976 14 1 -0.000225067 0.000208105 0.000695741 15 1 -0.000286527 0.001589202 -0.000129316 16 7 0.000887140 -0.005764227 0.008836265 17 8 -0.000677208 0.001278740 -0.002533764 18 8 0.002584675 -0.003029477 -0.002789187 19 1 -0.004187986 -0.006624562 -0.003530538 20 1 0.000057327 0.000618877 0.000255163 21 1 0.000301004 -0.000721572 0.000567244 22 8 -0.001318972 0.000324829 -0.001959358 23 1 -0.000061810 0.000373479 -0.000961608 24 1 0.000175697 0.000313861 -0.000420461 ------------------------------------------------------------------- Cartesian Forces: Max 0.013286262 RMS 0.003117460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008586872 RMS 0.001597502 Search for a local minimum. Step number 5 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -8.55D-03 DEPred=-1.19D-02 R= 7.17D-01 TightC=F SS= 1.41D+00 RLast= 6.25D-01 DXNew= 1.4270D+00 1.8763D+00 Trust test= 7.17D-01 RLast= 6.25D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00256 0.00304 0.00488 0.00665 Eigenvalues --- 0.00751 0.01117 0.01269 0.01549 0.01633 Eigenvalues --- 0.02031 0.02622 0.02817 0.03390 0.03513 Eigenvalues --- 0.04416 0.04443 0.05026 0.05584 0.05900 Eigenvalues --- 0.06052 0.06898 0.08014 0.08137 0.09390 Eigenvalues --- 0.09514 0.10651 0.12234 0.14892 0.15974 Eigenvalues --- 0.15999 0.16665 0.18962 0.19669 0.19964 Eigenvalues --- 0.20880 0.22529 0.24425 0.24833 0.24912 Eigenvalues --- 0.25159 0.27126 0.28003 0.28452 0.28789 Eigenvalues --- 0.28897 0.29610 0.31334 0.31462 0.31876 Eigenvalues --- 0.31902 0.31950 0.31998 0.32010 0.32038 Eigenvalues --- 0.33161 0.33245 0.34618 0.35531 0.40280 Eigenvalues --- 0.44422 0.51066 0.52424 0.55518 0.79980 Eigenvalues --- 0.97756 RFO step: Lambda=-3.95975667D-03 EMin= 2.28562796D-03 Quartic linear search produced a step of -0.04807. Iteration 1 RMS(Cart)= 0.04553594 RMS(Int)= 0.01658418 Iteration 2 RMS(Cart)= 0.01798804 RMS(Int)= 0.00511435 Iteration 3 RMS(Cart)= 0.00090850 RMS(Int)= 0.00502779 Iteration 4 RMS(Cart)= 0.00001189 RMS(Int)= 0.00502778 Iteration 5 RMS(Cart)= 0.00000036 RMS(Int)= 0.00502778 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84756 0.00083 0.00045 -0.00111 -0.00074 2.84682 R2 2.90102 0.00008 0.00029 -0.00278 -0.00258 2.89844 R3 2.06687 0.00022 -0.00014 0.00165 0.00152 2.06839 R4 2.08021 0.00040 -0.00007 0.00167 0.00159 2.08180 R5 2.87394 0.00521 -0.00024 0.01353 0.01329 2.88723 R6 2.29800 0.00007 0.00047 -0.00423 -0.00376 2.29425 R7 2.70000 -0.00508 0.00088 -0.01470 -0.01410 2.68590 R8 2.69728 0.00180 -0.00007 0.00504 0.00505 2.70233 R9 2.56801 0.00288 -0.00007 0.00558 0.00521 2.57322 R10 2.05011 -0.00004 -0.00004 0.00012 0.00008 2.05019 R11 2.81690 -0.00432 0.00011 -0.01378 -0.01369 2.80321 R12 2.05390 0.00022 -0.00010 0.00131 0.00121 2.05511 R13 2.80653 -0.00308 0.00034 -0.01399 -0.01336 2.79316 R14 2.97149 0.00853 -0.00296 0.05101 0.04806 3.01955 R15 2.10539 -0.00859 -0.00889 -0.00330 -0.01219 2.09321 R16 2.58860 0.00246 0.00053 0.00322 0.00405 2.59265 R17 2.05657 -0.00021 -0.00010 0.00030 0.00019 2.05677 R18 2.87093 -0.00166 -0.00009 -0.00409 -0.00410 2.86684 R19 2.90495 -0.00023 0.00026 -0.00380 -0.00352 2.90143 R20 2.06681 0.00085 -0.00008 0.00296 0.00288 2.06968 R21 2.07701 -0.00004 -0.00001 -0.00010 -0.00011 2.07689 R22 2.07252 0.00018 -0.00006 0.00088 0.00083 2.07335 R23 2.06506 0.00038 -0.00008 0.00166 0.00158 2.06664 R24 2.29093 -0.00234 -0.00068 0.00320 0.00252 2.29344 R25 2.29469 0.00375 -0.00008 0.00739 0.00731 2.30200 A1 1.96387 0.00042 0.00021 -0.00164 -0.00145 1.96242 A2 1.87249 0.00041 0.00001 0.00726 0.00729 1.87977 A3 1.86702 0.00006 0.00027 -0.00023 0.00002 1.86704 A4 1.96642 -0.00034 -0.00049 0.00233 0.00185 1.96827 A5 1.92888 -0.00045 -0.00017 -0.00290 -0.00309 1.92579 A6 1.85919 -0.00008 0.00022 -0.00489 -0.00467 1.85452 A7 2.06248 -0.00141 0.00019 -0.00651 -0.00635 2.05612 A8 2.17988 -0.00202 -0.00062 -0.00211 -0.00276 2.17712 A9 2.04060 0.00342 0.00043 0.00833 0.00874 2.04933 A10 2.02942 0.00149 0.00101 -0.00310 -0.00219 2.02723 A11 2.10090 -0.00020 -0.00048 0.00425 0.00393 2.10483 A12 2.15240 -0.00128 -0.00051 -0.00087 -0.00147 2.15093 A13 2.09391 0.00078 0.00026 0.00056 0.00049 2.09439 A14 2.04882 0.00027 0.00083 -0.00408 -0.00308 2.04574 A15 2.14045 -0.00105 -0.00109 0.00352 0.00260 2.14305 A16 2.10239 0.00000 0.00008 -0.00259 -0.00263 2.09976 A17 2.12877 0.00010 -0.00012 0.00254 0.00243 2.13120 A18 2.05198 -0.00010 0.00004 0.00020 0.00024 2.05222 A19 2.02687 0.00119 -0.00027 0.00807 0.00819 2.03507 A20 1.86930 -0.00141 0.00100 -0.00970 -0.00910 1.86019 A21 1.91412 -0.00037 -0.00081 -0.00148 -0.00241 1.91172 A22 1.90808 0.00139 -0.00074 0.01823 0.01734 1.92542 A23 1.92267 -0.00067 -0.00099 0.00237 0.00141 1.92408 A24 1.80948 -0.00030 0.00209 -0.02097 -0.01887 1.79061 A25 2.14501 -0.00118 -0.00012 -0.00444 -0.00684 2.13816 A26 2.03505 0.00085 0.00070 0.00265 -0.00019 2.03486 A27 2.10142 0.00039 -0.00051 0.00967 0.00554 2.10696 A28 2.04530 0.00050 0.00007 0.00036 0.00066 2.04596 A29 2.10495 -0.00003 0.00078 -0.00711 -0.00661 2.09834 A30 2.13284 -0.00046 -0.00095 0.00734 0.00569 2.13853 A31 1.95768 0.00081 -0.00022 0.00307 0.00296 1.96064 A32 1.89769 -0.00013 0.00004 0.00406 0.00401 1.90170 A33 1.90144 -0.00072 -0.00007 -0.00777 -0.00785 1.89359 A34 1.92408 -0.00002 0.00002 0.00434 0.00427 1.92834 A35 1.91831 0.00011 -0.00010 0.00065 0.00055 1.91886 A36 1.86196 -0.00010 0.00036 -0.00485 -0.00446 1.85750 A37 1.94278 0.00075 -0.00001 0.00015 0.00015 1.94293 A38 1.92020 -0.00016 -0.00036 0.00219 0.00185 1.92205 A39 1.91225 -0.00023 0.00019 -0.00036 -0.00020 1.91205 A40 1.91474 -0.00008 -0.00034 0.00364 0.00327 1.91801 A41 1.90991 -0.00038 0.00014 -0.00243 -0.00227 1.90763 A42 1.86221 0.00007 0.00039 -0.00335 -0.00296 1.85925 A43 2.02862 -0.00295 0.00220 -0.01734 -0.04748 1.98114 A44 2.00020 0.00318 -0.00111 0.03122 -0.00218 1.99802 A45 2.25156 -0.00001 -0.00106 0.01982 -0.01661 2.23495 D1 0.48220 0.00002 -0.00024 0.01054 0.01026 0.49246 D2 -2.68353 -0.00026 0.00007 -0.00437 -0.00435 -2.68788 D3 2.65461 0.00016 -0.00072 0.01761 0.01689 2.67150 D4 -0.51112 -0.00013 -0.00041 0.00270 0.00228 -0.50883 D5 -1.63926 0.00029 -0.00033 0.01531 0.01498 -1.62429 D6 1.47820 0.00000 -0.00002 0.00041 0.00037 1.47857 D7 -0.95566 -0.00005 0.00055 -0.01038 -0.00979 -0.96545 D8 1.17065 0.00024 -0.00012 -0.00418 -0.00426 1.16638 D9 -3.07049 0.00009 0.00025 -0.00718 -0.00690 -3.07739 D10 -3.07539 -0.00064 0.00076 -0.02043 -0.01966 -3.09505 D11 -0.94908 -0.00035 0.00008 -0.01422 -0.01414 -0.96322 D12 1.09297 -0.00050 0.00046 -0.01723 -0.01677 1.07620 D13 1.13020 -0.00001 0.00091 -0.01376 -0.01284 1.11735 D14 -3.02668 0.00028 0.00024 -0.00756 -0.00732 -3.03400 D15 -0.98463 0.00013 0.00061 -0.01056 -0.00995 -0.99459 D16 3.12762 -0.00003 0.00081 -0.00027 0.00033 3.12795 D17 0.01766 -0.00051 -0.00018 -0.01013 -0.01039 0.00727 D18 0.00823 0.00031 0.00054 0.01356 0.01399 0.02222 D19 -3.10173 -0.00018 -0.00046 0.00370 0.00327 -3.09846 D20 -3.11349 -0.00041 -0.00106 -0.00651 -0.00739 -3.12089 D21 0.02336 -0.00030 -0.00056 -0.00501 -0.00553 0.01782 D22 -0.00457 0.00011 -0.00003 0.00377 0.00375 -0.00082 D23 3.13228 0.00023 0.00046 0.00527 0.00561 3.13789 D24 3.08676 0.00100 -0.00210 0.05185 0.04973 3.13648 D25 -0.04032 0.00037 0.00040 0.00675 0.00727 -0.03304 D26 -0.02089 0.00043 -0.00318 0.04130 0.03822 0.01734 D27 3.13523 -0.00020 -0.00067 -0.00380 -0.00423 3.13099 D28 0.02644 -0.00036 -0.00023 -0.00454 -0.00495 0.02148 D29 -3.10407 -0.00071 -0.00030 -0.02031 -0.02075 -3.12482 D30 -3.11016 -0.00049 -0.00074 -0.00610 -0.00690 -3.11706 D31 0.04253 -0.00083 -0.00082 -0.02186 -0.02270 0.01983 D32 -0.02280 0.00012 0.00339 -0.03594 -0.03268 -0.05549 D33 -2.16000 -0.00141 0.00376 -0.05762 -0.05380 -2.21381 D34 2.17049 -0.00017 0.00119 -0.02758 -0.02631 2.14418 D35 3.10818 0.00045 0.00346 -0.02084 -0.01757 3.09060 D36 0.97097 -0.00108 0.00383 -0.04252 -0.03869 0.93228 D37 -0.98172 0.00016 0.00126 -0.01248 -0.01120 -0.99292 D38 -0.00330 0.00045 -0.00685 0.08436 0.07748 0.07418 D39 -3.08215 -0.00056 -0.01111 -0.06005 -0.07075 3.13028 D40 2.11337 0.00053 -0.00630 0.09162 0.08522 2.19859 D41 -0.96549 -0.00047 -0.01056 -0.05279 -0.06302 -1.02850 D42 -2.19225 0.00058 -0.00474 0.07789 0.07296 -2.11929 D43 1.01208 -0.00042 -0.00900 -0.06652 -0.07527 0.93681 D44 -1.53630 0.00006 -0.00167 -0.12287 -0.12013 -1.65643 D45 1.53223 0.00278 -0.00130 0.31646 0.31082 1.84305 D46 2.53730 -0.00138 -0.00152 -0.13816 -0.13544 2.40186 D47 -0.67736 0.00134 -0.00116 0.30117 0.29550 -0.38185 D48 0.48713 -0.00108 -0.00112 -0.13827 -0.13492 0.35221 D49 -2.72752 0.00164 -0.00076 0.30106 0.29602 -2.43150 D50 0.02379 -0.00068 0.00670 -0.08583 -0.07899 -0.05519 D51 -3.13257 -0.00003 0.00423 -0.04009 -0.03559 3.11503 D52 3.10034 0.00038 0.01110 0.06362 0.07500 -3.10784 D53 -0.05602 0.00102 0.00862 0.10937 0.11840 0.06238 D54 -0.43644 0.00011 -0.00012 -0.00496 -0.00516 -0.44159 D55 -2.56893 -0.00030 -0.00002 -0.01528 -0.01535 -2.58428 D56 1.69136 0.00028 -0.00044 -0.00751 -0.00797 1.68340 D57 2.72042 -0.00056 0.00247 -0.05231 -0.04988 2.67054 D58 0.58793 -0.00097 0.00257 -0.06263 -0.06007 0.52785 D59 -1.43497 -0.00039 0.00215 -0.05486 -0.05269 -1.48766 D60 0.92879 0.00010 -0.00054 0.00884 0.00836 0.93714 D61 -1.20069 -0.00015 0.00014 0.00348 0.00367 -1.19702 D62 3.04499 0.00004 -0.00022 0.00685 0.00668 3.05167 D63 3.04619 0.00046 -0.00063 0.01914 0.01855 3.06473 D64 0.91671 0.00022 0.00005 0.01379 0.01386 0.93057 D65 -1.12080 0.00040 -0.00030 0.01716 0.01687 -1.10393 D66 -1.18935 0.00040 -0.00023 0.01620 0.01597 -1.17338 D67 2.96436 0.00015 0.00045 0.01085 0.01128 2.97564 D68 0.92685 0.00033 0.00009 0.01422 0.01430 0.94114 Item Value Threshold Converged? Maximum Force 0.008587 0.000450 NO RMS Force 0.001598 0.000300 NO Maximum Displacement 0.498567 0.001800 NO RMS Displacement 0.056555 0.001200 NO Predicted change in Energy=-2.682166D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028884 0.054715 -0.042598 2 6 0 -0.110477 0.003644 1.460794 3 6 0 1.200345 -0.029262 2.245016 4 6 0 1.082535 -0.059765 3.661112 5 6 0 2.201253 -0.065833 4.437406 6 6 0 3.545871 -0.013234 3.813149 7 6 0 3.590765 -0.028827 2.335835 8 6 0 2.457189 -0.002797 1.563416 9 6 0 2.503458 0.015184 0.047163 10 6 0 1.247088 -0.603381 -0.582333 11 1 0 1.225673 -1.683194 -0.389127 12 1 0 1.290005 -0.482450 -1.668397 13 1 0 3.401024 -0.515597 -0.287765 14 1 0 2.615738 1.056516 -0.285882 15 1 0 4.576878 0.020768 1.877880 16 7 0 4.372545 -1.245253 4.406403 17 8 0 5.058544 -0.951944 5.363635 18 8 0 4.522858 -2.172498 3.630807 19 1 0 4.101809 0.861366 4.204244 20 1 0 2.151262 -0.104313 5.523091 21 1 0 0.079918 -0.074621 4.075329 22 8 0 -1.143203 0.025255 2.098728 23 1 0 -0.941274 -0.400025 -0.441077 24 1 0 -0.062846 1.117502 -0.330601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506471 0.000000 3 C 2.598314 1.527855 0.000000 4 C 3.868570 2.503737 1.421315 0.000000 5 C 5.005845 3.769502 2.410337 1.361690 0.000000 6 C 5.258354 4.347729 2.821487 2.468462 1.483395 7 C 4.331950 3.803412 2.392144 2.836994 2.519665 8 C 2.960262 2.569724 1.430012 2.508635 2.886051 9 C 2.534241 2.971724 2.555511 3.883976 4.401377 10 C 1.533790 2.527020 2.885429 4.281288 5.137818 11 H 2.171250 2.837768 3.110441 4.365828 5.182956 12 H 2.161304 3.462582 3.940586 5.350268 6.187468 13 H 3.485632 3.956982 3.390352 4.601826 4.895812 14 H 2.838453 3.404653 3.096401 4.378990 4.872465 15 H 4.990234 4.705906 3.396802 3.923880 3.493174 16 N 6.391879 5.507617 4.026547 3.575612 2.471133 17 O 7.491505 6.547068 5.046070 4.416245 3.131645 18 O 6.258814 5.559887 4.189626 4.037374 3.237049 19 H 5.979045 5.099564 3.612518 3.203044 2.127481 20 H 5.979568 4.650740 3.414037 2.147354 1.087517 21 H 4.121394 2.622626 2.146499 1.084914 2.152032 22 O 2.414094 1.214063 2.348742 2.720695 4.082046 23 H 1.094545 2.114305 3.455300 4.586888 5.812638 24 H 1.101642 2.109987 3.089422 4.316437 5.409281 6 7 8 9 10 6 C 0.000000 7 C 1.478078 0.000000 8 C 2.499327 1.371971 0.000000 9 C 3.907695 2.534204 1.517065 0.000000 10 C 4.995292 3.786640 2.535604 1.535368 0.000000 11 H 5.082442 3.969384 2.855309 2.169694 1.097170 12 H 5.946128 4.640382 3.469438 2.159457 1.093618 13 H 4.134108 2.675112 2.140247 1.095230 2.175756 14 H 4.337231 3.000342 2.137098 1.099045 2.171715 15 H 2.193034 1.088394 2.143018 2.765976 4.186850 16 N 1.597877 2.525495 3.646212 4.907663 5.921822 17 O 2.360797 3.489139 4.702084 5.977347 7.071297 18 O 2.377010 2.672279 3.639876 4.659016 5.562675 19 H 1.107676 2.131798 3.228858 4.533439 5.762485 20 H 2.208423 3.498066 3.972773 5.488543 6.192157 21 H 3.476398 3.918416 3.459231 4.701886 4.830703 22 O 4.992809 4.740210 3.640078 4.184155 3.646472 23 H 6.195363 5.328078 3.965519 3.503849 2.202325 24 H 5.609998 4.666137 3.345587 2.818463 2.177324 11 12 13 14 15 11 H 0.000000 12 H 1.755692 0.000000 13 H 2.470973 2.522626 0.000000 14 H 3.073915 2.457098 1.757332 0.000000 15 H 4.390146 4.861362 2.521971 3.098502 0.000000 16 N 5.752539 6.854715 4.848862 5.513806 2.835135 17 O 6.951252 7.991982 5.905599 6.474431 3.650844 18 O 5.222137 6.433441 4.399891 5.422554 2.808218 19 H 5.987153 6.648307 4.750291 4.733679 2.518782 20 H 6.189015 7.252741 5.957945 5.942006 4.380277 21 H 4.881765 5.883963 5.500981 5.170108 5.006050 22 O 3.836638 4.513257 5.161188 4.569409 5.724344 23 H 2.518905 2.547885 4.346540 3.846808 6.000386 24 H 3.083441 2.485911 3.829784 2.679651 5.254261 16 17 18 19 20 16 N 0.000000 17 O 1.213639 0.000000 18 O 1.218166 2.186185 0.000000 19 H 2.133545 2.355340 3.116159 0.000000 20 H 2.735476 3.032522 3.671866 2.544903 0.000000 21 H 4.461685 5.216910 4.933397 4.131380 2.527324 22 O 6.112530 7.076454 6.267506 5.713355 4.753583 23 H 7.242178 8.366428 7.041210 6.971571 6.724770 24 H 6.906122 7.933195 6.895328 6.162368 6.376584 21 22 23 24 21 H 0.000000 22 O 2.326574 0.000000 23 H 4.641836 2.583069 0.000000 24 H 4.566591 2.874337 1.756910 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.351117 -0.238626 0.079030 2 6 0 -2.369086 0.902056 0.141583 3 6 0 -0.896169 0.589509 -0.117591 4 6 0 -0.003060 1.694008 -0.066827 5 6 0 1.323842 1.508371 -0.309865 6 6 0 1.840371 0.161320 -0.654990 7 6 0 0.861042 -0.945713 -0.644526 8 6 0 -0.476980 -0.744339 -0.417703 9 6 0 -1.487507 -1.875630 -0.440157 10 6 0 -2.709810 -1.583804 0.441981 11 1 0 -2.417001 -1.589353 1.499343 12 1 0 -3.444253 -2.384621 0.318344 13 1 0 -0.994665 -2.799412 -0.118813 14 1 0 -1.805590 -2.038391 -1.479498 15 1 0 1.237967 -1.932074 -0.908383 16 7 0 3.033759 -0.143975 0.362767 17 8 0 4.129356 0.136370 -0.077681 18 8 0 2.758783 -0.946633 1.236870 19 1 0 2.360842 0.203337 -1.631868 20 1 0 2.039616 2.325903 -0.265099 21 1 0 -0.427344 2.664770 0.166928 22 8 0 -2.667133 2.061145 0.345615 23 1 0 -4.197612 0.015156 0.724840 24 1 0 -3.745474 -0.267467 -0.949205 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4784890 0.4361223 0.3641793 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 866.1049785491 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 230 RedAO= T EigKep= 5.06D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572037/Gau-18576.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999888 -0.013264 -0.002535 -0.006525 Ang= -1.72 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -667.083297178 A.U. after 17 cycles NFock= 17 Conv=0.49D-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 -0.000966878 -0.000496458 -0.000390565 2 6 -0.000436995 0.001167125 -0.000775888 3 6 -0.000001023 0.000188956 0.004278685 4 6 -0.002232584 0.000710735 -0.003630231 5 6 0.002879051 0.002376900 0.000581288 6 6 -0.017565788 0.001582934 0.005290370 7 6 0.001794790 0.005981633 -0.000068492 8 6 0.000234526 -0.002625526 -0.000754175 9 6 0.001501502 -0.000084434 0.000879036 10 6 0.000067989 -0.000106854 -0.000917373 11 1 -0.000010957 0.000109966 0.000361066 12 1 0.000185144 -0.000213106 0.000033464 13 1 0.000071471 0.000629337 -0.000060873 14 1 -0.000481599 0.000365831 -0.000157267 15 1 -0.000699952 -0.003009753 -0.000571983 16 7 0.047736959 0.020384440 -0.026311056 17 8 -0.014994037 -0.010639166 0.013745588 18 8 -0.014649803 -0.009973313 0.009933833 19 1 -0.001573485 -0.005172680 -0.002476524 20 1 -0.000236481 -0.000117497 -0.000167577 21 1 0.000279989 -0.000652763 0.001024423 22 8 -0.001620048 -0.000590881 0.000352153 23 1 0.000430010 0.000141859 -0.000221269 24 1 0.000288201 0.000042714 0.000023367 ------------------------------------------------------------------- Cartesian Forces: Max 0.047736959 RMS 0.008183592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016335378 RMS 0.003528348 Search for a local minimum. Step number 6 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 5 DE= 7.71D-03 DEPred=-2.68D-03 R=-2.87D+00 Trust test=-2.87D+00 RLast= 6.44D-01 DXMaxT set to 7.14D-01 ITU= -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00203 0.00290 0.00480 0.00659 0.00751 Eigenvalues --- 0.01110 0.01244 0.01548 0.01629 0.01955 Eigenvalues --- 0.02621 0.02799 0.03386 0.03503 0.04233 Eigenvalues --- 0.04408 0.05015 0.05581 0.05638 0.06003 Eigenvalues --- 0.06963 0.07734 0.08027 0.08156 0.09408 Eigenvalues --- 0.09487 0.10611 0.12247 0.14552 0.15768 Eigenvalues --- 0.15977 0.16031 0.18781 0.18994 0.19920 Eigenvalues --- 0.20486 0.22528 0.22676 0.24514 0.24897 Eigenvalues --- 0.25449 0.26792 0.28251 0.28416 0.28791 Eigenvalues --- 0.28915 0.29330 0.30890 0.31349 0.31842 Eigenvalues --- 0.31888 0.31937 0.31998 0.32010 0.32034 Eigenvalues --- 0.32509 0.33168 0.33282 0.34629 0.39754 Eigenvalues --- 0.44206 0.50277 0.52289 0.55014 0.79785 Eigenvalues --- 0.97762 RFO step: Lambda=-3.25941145D-03 EMin= 2.03277562D-03 Quartic linear search produced a step of -0.82755. Iteration 1 RMS(Cart)= 0.04139787 RMS(Int)= 0.01227052 Iteration 2 RMS(Cart)= 0.01357413 RMS(Int)= 0.00066251 Iteration 3 RMS(Cart)= 0.00051166 RMS(Int)= 0.00042742 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00042742 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84682 0.00111 0.00061 0.00329 0.00396 2.85077 R2 2.89844 0.00061 0.00213 -0.00209 0.00013 2.89857 R3 2.06839 -0.00034 -0.00126 0.00132 0.00006 2.06845 R4 2.08180 0.00003 -0.00132 0.00232 0.00100 2.08280 R5 2.88723 0.00238 -0.01100 0.02381 0.01282 2.90004 R6 2.29425 0.00155 0.00311 -0.00228 0.00083 2.29508 R7 2.68590 -0.00180 0.01167 -0.01984 -0.00798 2.67792 R8 2.70233 0.00188 -0.00418 0.00984 0.00561 2.70794 R9 2.57322 0.00225 -0.00431 0.00974 0.00564 2.57886 R10 2.05019 0.00014 -0.00007 -0.00036 -0.00043 2.04976 R11 2.80321 -0.00067 0.01133 -0.02544 -0.01408 2.78913 R12 2.05511 -0.00015 -0.00100 0.00130 0.00030 2.05541 R13 2.79316 -0.00023 0.01106 -0.02254 -0.01167 2.78149 R14 3.01955 0.00856 -0.03977 0.07030 0.03054 3.05008 R15 2.09321 -0.00575 0.01008 -0.02173 -0.01165 2.08156 R16 2.59265 -0.00008 -0.00335 0.00770 0.00413 2.59678 R17 2.05677 -0.00053 -0.00016 -0.00083 -0.00099 2.05578 R18 2.86684 -0.00063 0.00339 -0.00953 -0.00620 2.86064 R19 2.90143 0.00022 0.00292 -0.00466 -0.00180 2.89963 R20 2.06968 -0.00023 -0.00238 0.00451 0.00213 2.07182 R21 2.07689 0.00035 0.00009 -0.00026 -0.00017 2.07672 R22 2.07335 -0.00004 -0.00068 0.00088 0.00020 2.07355 R23 2.06664 -0.00005 -0.00131 0.00196 0.00066 2.06729 R24 2.29344 -0.00020 -0.00208 -0.00246 -0.00454 2.28890 R25 2.30200 -0.00054 -0.00605 0.01670 0.01065 2.31265 A1 1.96242 0.00052 0.00120 -0.00092 0.00028 1.96270 A2 1.87977 0.00006 -0.00603 0.01380 0.00776 1.88753 A3 1.86704 -0.00011 -0.00001 0.00145 0.00145 1.86849 A4 1.96827 -0.00032 -0.00153 0.00042 -0.00115 1.96712 A5 1.92579 -0.00031 0.00256 -0.00744 -0.00485 1.92094 A6 1.85452 0.00016 0.00386 -0.00726 -0.00341 1.85111 A7 2.05612 -0.00049 0.00526 -0.01052 -0.00523 2.05090 A8 2.17712 -0.00036 0.00228 -0.01092 -0.00862 2.16850 A9 2.04933 0.00086 -0.00723 0.02081 0.01359 2.06292 A10 2.02723 0.00152 0.00182 0.00417 0.00599 2.03322 A11 2.10483 -0.00090 -0.00325 0.00299 -0.00039 2.10443 A12 2.15093 -0.00062 0.00122 -0.00669 -0.00541 2.14552 A13 2.09439 -0.00058 -0.00040 0.00213 0.00199 2.09639 A14 2.04574 0.00138 0.00255 0.00180 0.00420 2.04994 A15 2.14305 -0.00080 -0.00215 -0.00390 -0.00620 2.13685 A16 2.09976 0.00098 0.00218 -0.00508 -0.00277 2.09698 A17 2.13120 -0.00074 -0.00201 0.00381 0.00176 2.13296 A18 2.05222 -0.00023 -0.00020 0.00119 0.00095 2.05317 A19 2.03507 -0.00030 -0.00678 0.01598 0.00892 2.04399 A20 1.86019 0.00165 0.00753 -0.00928 -0.00155 1.85864 A21 1.91172 0.00007 0.00199 -0.00761 -0.00554 1.90618 A22 1.92542 -0.00020 -0.01435 0.02534 0.01103 1.93645 A23 1.92408 -0.00004 -0.00116 -0.00385 -0.00499 1.91909 A24 1.79061 -0.00127 0.01561 -0.02590 -0.01028 1.78033 A25 2.13816 -0.00041 0.00566 -0.01497 -0.00748 2.13069 A26 2.03486 0.00110 0.00016 0.00190 0.00472 2.03958 A27 2.10696 -0.00058 -0.00459 0.00090 -0.00091 2.10604 A28 2.04596 0.00098 -0.00055 0.00376 0.00301 2.04898 A29 2.09834 0.00085 0.00547 -0.00556 0.00008 2.09842 A30 2.13853 -0.00182 -0.00471 0.00031 -0.00395 2.13458 A31 1.96064 -0.00002 -0.00245 0.00297 0.00045 1.96109 A32 1.90170 -0.00003 -0.00332 0.00757 0.00429 1.90599 A33 1.89359 0.00015 0.00650 -0.01398 -0.00748 1.88611 A34 1.92834 0.00015 -0.00353 0.00871 0.00525 1.93359 A35 1.91886 -0.00021 -0.00045 0.00046 -0.00004 1.91882 A36 1.85750 -0.00004 0.00369 -0.00659 -0.00290 1.85460 A37 1.94293 0.00014 -0.00013 0.00053 0.00039 1.94332 A38 1.92205 -0.00008 -0.00153 0.00141 -0.00012 1.92192 A39 1.91205 0.00008 0.00017 0.00100 0.00119 1.91324 A40 1.91801 -0.00007 -0.00271 0.00403 0.00134 1.91935 A41 1.90763 -0.00015 0.00188 -0.00395 -0.00207 1.90556 A42 1.85925 0.00007 0.00245 -0.00324 -0.00080 1.85846 A43 1.98114 0.01035 0.03929 -0.02502 0.01295 1.99409 A44 1.99802 0.00645 0.00181 0.03529 0.03577 2.03379 A45 2.23495 -0.00408 0.01374 0.00698 0.01940 2.25434 D1 0.49246 -0.00027 -0.00849 0.01386 0.00541 0.49786 D2 -2.68788 0.00016 0.00360 -0.00522 -0.00152 -2.68940 D3 2.67150 -0.00028 -0.01397 0.02379 0.00980 2.68129 D4 -0.50883 0.00014 -0.00189 0.00471 0.00287 -0.50596 D5 -1.62429 -0.00013 -0.01239 0.02268 0.01028 -1.61401 D6 1.47857 0.00030 -0.00031 0.00360 0.00335 1.48192 D7 -0.96545 0.00000 0.00810 -0.01309 -0.00503 -0.97048 D8 1.16638 -0.00004 0.00353 -0.00663 -0.00314 1.16324 D9 -3.07739 0.00005 0.00571 -0.00915 -0.00348 -3.08087 D10 -3.09505 -0.00022 0.01627 -0.03090 -0.01463 -3.10968 D11 -0.96322 -0.00027 0.01170 -0.02445 -0.01274 -0.97596 D12 1.07620 -0.00018 0.01388 -0.02697 -0.01307 1.06312 D13 1.11735 -0.00001 0.01063 -0.01693 -0.00630 1.11105 D14 -3.03400 -0.00005 0.00606 -0.01047 -0.00442 -3.03842 D15 -0.99459 0.00004 0.00824 -0.01299 -0.00475 -0.99934 D16 3.12795 0.00010 -0.00027 0.00590 0.00587 3.13382 D17 0.00727 0.00000 0.00860 -0.01810 -0.00943 -0.00216 D18 0.02222 -0.00027 -0.01158 0.02422 0.01284 0.03506 D19 -3.09846 -0.00037 -0.00271 0.00021 -0.00246 -3.10092 D20 -3.12089 -0.00031 0.00612 -0.02097 -0.01505 -3.13594 D21 0.01782 0.00011 0.00458 -0.01176 -0.00723 0.01059 D22 -0.00082 -0.00021 -0.00310 0.00387 0.00072 -0.00010 D23 3.13789 0.00021 -0.00464 0.01308 0.00853 -3.13676 D24 3.13648 0.00012 -0.04115 0.07562 0.03453 -3.11217 D25 -0.03304 0.00032 -0.00602 0.01698 0.01084 -0.02221 D26 0.01734 -0.00001 -0.03163 0.04971 0.01807 0.03540 D27 3.13099 0.00019 0.00350 -0.00893 -0.00562 3.12537 D28 0.02148 -0.00018 0.00410 -0.01084 -0.00661 0.01487 D29 -3.12482 0.00027 0.01717 -0.03256 -0.01530 -3.14011 D30 -3.11706 -0.00062 0.00571 -0.02059 -0.01485 -3.13191 D31 0.01983 -0.00017 0.01878 -0.04232 -0.02353 -0.00371 D32 -0.05549 0.00075 0.02705 -0.03301 -0.00586 -0.06134 D33 -2.21381 -0.00010 0.04452 -0.06994 -0.02547 -2.23928 D34 2.14418 0.00052 0.02177 -0.03216 -0.01046 2.13371 D35 3.09060 0.00032 0.01454 -0.01226 0.00244 3.09304 D36 0.93228 -0.00053 0.03202 -0.04919 -0.01718 0.91510 D37 -0.99292 0.00009 0.00927 -0.01140 -0.00217 -0.99509 D38 0.07418 -0.00106 -0.06412 0.08942 0.02529 0.09948 D39 3.13028 0.00041 0.05855 -0.07240 -0.01428 3.11600 D40 2.19859 0.00078 -0.07052 0.10956 0.03919 2.23778 D41 -1.02850 0.00224 0.05215 -0.05225 -0.00038 -1.02888 D42 -2.11929 -0.00088 -0.06038 0.09034 0.03013 -2.08916 D43 0.93681 0.00059 0.06229 -0.07148 -0.00944 0.92736 D44 -1.65643 0.01617 0.09941 0.18383 0.28324 -1.37319 D45 1.84305 -0.01419 -0.25722 0.13988 -0.11731 1.72574 D46 2.40186 0.01553 0.11208 0.15355 0.26568 2.66754 D47 -0.38185 -0.01483 -0.24454 0.10959 -0.13486 -0.51672 D48 0.35221 0.01634 0.11165 0.16056 0.27211 0.62432 D49 -2.43150 -0.01402 -0.24497 0.11660 -0.12843 -2.55993 D50 -0.05519 0.00065 0.06536 -0.09576 -0.03054 -0.08573 D51 3.11503 0.00040 0.02945 -0.03556 -0.00639 3.10864 D52 -3.10784 -0.00095 -0.06207 0.07258 0.01026 -3.09758 D53 0.06238 -0.00121 -0.09798 0.13278 0.03441 0.09679 D54 -0.44159 -0.00033 0.00427 -0.01284 -0.00848 -0.45008 D55 -2.58428 -0.00049 0.01270 -0.03129 -0.01857 -2.60285 D56 1.68340 -0.00051 0.00659 -0.01999 -0.01338 1.67002 D57 2.67054 -0.00007 0.04128 -0.07464 -0.03325 2.63729 D58 0.52785 -0.00023 0.04971 -0.09309 -0.04334 0.48452 D59 -1.48766 -0.00025 0.04360 -0.08179 -0.03815 -1.52581 D60 0.93714 0.00005 -0.00692 0.01323 0.00626 0.94340 D61 -1.19702 0.00010 -0.00303 0.00829 0.00522 -1.19180 D62 3.05167 0.00014 -0.00553 0.01219 0.00661 3.05828 D63 3.06473 0.00011 -0.01535 0.03126 0.01591 3.08064 D64 0.93057 0.00016 -0.01147 0.02633 0.01487 0.94544 D65 -1.10393 0.00020 -0.01396 0.03023 0.01627 -1.08766 D66 -1.17338 0.00003 -0.01322 0.02870 0.01549 -1.15789 D67 2.97564 0.00008 -0.00934 0.02377 0.01445 2.99009 D68 0.94114 0.00012 -0.01183 0.02766 0.01584 0.95698 Item Value Threshold Converged? Maximum Force 0.016335 0.000450 NO RMS Force 0.003528 0.000300 NO Maximum Displacement 0.338918 0.001800 NO RMS Displacement 0.049741 0.001200 NO Predicted change in Energy=-2.514337D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039176 0.042931 -0.038518 2 6 0 -0.115178 -0.008866 1.467240 3 6 0 1.208414 -0.018013 2.243855 4 6 0 1.111910 -0.057087 3.657119 5 6 0 2.242896 -0.060929 4.420790 6 6 0 3.570856 -0.005451 3.779035 7 6 0 3.606290 -0.027669 2.307730 8 6 0 2.461302 0.018911 1.549351 9 6 0 2.493574 0.038482 0.036035 10 6 0 1.242856 -0.599570 -0.582860 11 1 0 1.236706 -1.679133 -0.386601 12 1 0 1.279776 -0.481927 -1.669854 13 1 0 3.401508 -0.468065 -0.311913 14 1 0 2.580828 1.084488 -0.289480 15 1 0 4.585611 0.038180 1.838624 16 7 0 4.428995 -1.225575 4.395480 17 8 0 4.879197 -1.009571 5.498996 18 8 0 4.496905 -2.242861 3.718567 19 1 0 4.118815 0.873004 4.155054 20 1 0 2.208564 -0.091755 5.507489 21 1 0 0.117732 -0.087883 4.089795 22 8 0 -1.151743 0.002276 2.100033 23 1 0 -0.946659 -0.417503 -0.441721 24 1 0 -0.081905 1.105545 -0.328014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508564 0.000000 3 C 2.601811 1.534638 0.000000 4 C 3.872045 2.510706 1.417094 0.000000 5 C 5.010395 3.779773 2.410610 1.364675 0.000000 6 C 5.254368 4.351007 2.817458 2.462508 1.475941 7 C 4.335814 3.815246 2.398746 2.836133 2.514950 8 C 2.962144 2.577939 1.432979 2.503862 2.880840 9 C 2.533851 2.975933 2.555248 3.876903 4.393039 10 C 1.533858 2.529051 2.886124 4.276548 5.130958 11 H 2.171299 2.837976 3.111176 4.358701 5.171267 12 H 2.162491 3.465695 3.941754 5.346524 6.180678 13 H 3.489150 3.967787 3.397669 4.600476 4.889439 14 H 2.830591 3.398520 3.084934 4.363091 4.859303 15 H 4.991226 4.715672 3.401886 3.922066 3.487939 16 N 6.421370 5.541163 4.057072 3.593549 2.477109 17 O 7.480789 6.496172 5.005375 4.300254 3.002088 18 O 6.317955 5.597367 4.235433 4.029835 3.214732 19 H 5.963552 5.092027 3.594027 3.186611 2.112325 20 H 5.985705 4.661573 3.414241 2.151214 1.087678 21 H 4.133364 2.634063 2.145219 1.084687 2.150955 22 O 2.410987 1.214503 2.364622 2.748120 4.112600 23 H 1.094577 2.121904 3.466447 4.600880 5.826184 24 H 1.102172 2.113280 3.088983 4.319513 5.414471 6 7 8 9 10 6 C 0.000000 7 C 1.471900 0.000000 8 C 2.490622 1.374156 0.000000 9 C 3.895191 2.530436 1.513786 0.000000 10 C 4.979829 3.777354 2.532480 1.534418 0.000000 11 H 5.059841 3.949896 2.851473 2.169917 1.097275 12 H 5.930133 4.630356 3.465563 2.157358 1.093965 13 H 4.120504 2.664285 2.141363 1.096358 2.179561 14 H 4.326770 3.005656 2.128624 1.098956 2.170781 15 H 2.190166 1.087872 2.144000 2.761511 4.176640 16 N 1.614035 2.543723 3.677093 4.934415 5.943672 17 O 2.382914 3.573318 4.743805 6.052565 7.097891 18 O 2.422236 2.773217 3.736949 4.772724 5.638396 19 H 1.101513 2.118136 3.204140 4.506012 5.734758 20 H 2.202462 3.492306 3.967743 5.480419 6.187311 21 H 3.468058 3.917833 3.457974 4.700378 4.833366 22 O 5.012190 4.762658 3.654809 4.189241 3.646127 23 H 6.196169 5.332991 3.971023 3.503053 2.201600 24 H 5.607569 4.672698 3.342630 2.811450 2.174248 11 12 13 14 15 11 H 0.000000 12 H 1.755533 0.000000 13 H 2.481660 2.519116 0.000000 14 H 3.074687 2.460046 1.756257 0.000000 15 H 4.372179 4.848554 2.506629 3.105277 0.000000 16 N 5.767558 6.874509 4.877407 5.540845 2.856417 17 O 6.953870 8.039071 6.020254 6.570696 3.818678 18 O 5.272484 6.518120 4.538123 5.550409 2.957229 19 H 5.953703 6.620086 4.718770 4.707867 2.506128 20 H 6.180984 7.247699 5.952324 5.926802 4.373535 21 H 4.880809 5.888903 5.504794 5.159394 5.004558 22 O 3.836036 4.512071 5.174051 4.562132 5.743418 23 H 2.522267 2.543516 4.350398 3.836968 6.001136 24 H 3.081656 2.484911 3.822392 2.663096 5.255406 16 17 18 19 20 16 N 0.000000 17 O 1.211234 0.000000 18 O 1.223803 2.199336 0.000000 19 H 2.134959 2.434840 3.168925 0.000000 20 H 2.729913 2.823958 3.614416 2.531580 0.000000 21 H 4.469315 5.050436 4.894782 4.115365 2.526153 22 O 6.158030 6.996358 6.290271 5.723641 4.786571 23 H 7.276617 8.341658 7.090297 6.960947 6.742006 24 H 6.934965 7.939792 6.967937 6.148010 6.382230 21 22 23 24 21 H 0.000000 22 O 2.361958 0.000000 23 H 4.666499 2.584336 0.000000 24 H 4.580519 2.873529 1.755108 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.359468 -0.188446 0.110671 2 6 0 -2.353917 0.935309 0.153176 3 6 0 -0.888228 0.586340 -0.138521 4 6 0 0.036416 1.659601 -0.102462 5 6 0 1.357929 1.433683 -0.357225 6 6 0 1.826918 0.074325 -0.689788 7 6 0 0.829473 -1.007409 -0.651797 8 6 0 -0.505251 -0.762137 -0.435784 9 6 0 -1.541172 -1.865954 -0.437202 10 6 0 -2.737973 -1.544547 0.467676 11 1 0 -2.425069 -1.551166 1.519370 12 1 0 -3.489788 -2.332257 0.362578 13 1 0 -1.066237 -2.806661 -0.134699 14 1 0 -1.882056 -2.012083 -1.471682 15 1 0 1.174072 -2.003402 -0.921453 16 7 0 3.058767 -0.241351 0.304197 17 8 0 4.105935 0.272223 -0.022559 18 8 0 2.804079 -0.915586 1.293254 19 1 0 2.324321 0.092699 -1.672429 20 1 0 2.096839 2.231595 -0.337411 21 1 0 -0.349797 2.644554 0.136812 22 8 0 -2.637153 2.098519 0.357477 23 1 0 -4.196283 0.077968 0.764019 24 1 0 -3.768622 -0.217629 -0.912326 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4697336 0.4328664 0.3633362 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 864.4111411451 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 230 RedAO= T EigKep= 5.05D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/572037/Gau-18576.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999971 -0.005760 -0.004321 -0.002363 Ang= -0.87 deg. B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999965 0.007174 -0.001727 0.004049 Ang= 0.96 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -667.092261250 A.U. after 16 cycles NFock= 16 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 0.000302282 -0.000207007 -0.000626083 2 6 -0.000954641 0.002827110 -0.002101178 3 6 -0.000185368 -0.001164123 0.000363219 4 6 -0.001030172 0.000910581 -0.000362316 5 6 -0.000415192 0.000466359 0.002078613 6 6 -0.000861119 -0.003642154 -0.001130729 7 6 -0.000985115 0.009841830 -0.001526858 8 6 -0.000034896 -0.005649924 0.000437345 9 6 0.002006426 0.001108726 0.000142075 10 6 0.000016947 -0.000552573 -0.001823646 11 1 0.000142850 0.000141434 0.000398239 12 1 -0.000051403 -0.000214483 0.000197262 13 1 -0.000797037 0.000569849 0.000330996 14 1 -0.000625065 0.000507174 -0.000917171 15 1 -0.000286864 -0.004477178 -0.000887440 16 7 0.003472852 -0.012638653 -0.000275856 17 8 -0.001870113 -0.000791427 -0.003053595 18 8 -0.001335170 0.016047223 0.006027185 19 1 0.001279911 -0.001017232 -0.000863792 20 1 -0.000329219 -0.000797490 -0.000444969 21 1 -0.000199499 0.000142662 0.000977108 22 8 0.002106757 -0.001178752 0.001872262 23 1 0.000401309 -0.000182086 0.000608473 24 1 0.000231538 -0.000049865 0.000580855 ------------------------------------------------------------------- Cartesian Forces: Max 0.016047223 RMS 0.003115684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016747812 RMS 0.001730475 Search for a local minimum. Step number 7 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 5 7 DE= -1.26D-03 DEPred=-2.51D-03 R= 4.99D-01 Trust test= 4.99D-01 RLast= 5.82D-01 DXMaxT set to 7.14D-01 ITU= 0 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00162 0.00395 0.00617 0.00703 0.00746 Eigenvalues --- 0.01110 0.01367 0.01551 0.01642 0.01958 Eigenvalues --- 0.02633 0.02804 0.03386 0.03505 0.04085 Eigenvalues --- 0.04395 0.05013 0.05390 0.05606 0.06023 Eigenvalues --- 0.06995 0.07385 0.08029 0.08158 0.09463 Eigenvalues --- 0.09476 0.10648 0.12254 0.13959 0.15341 Eigenvalues --- 0.15926 0.16003 0.18862 0.19041 0.19994 Eigenvalues --- 0.20341 0.22532 0.23636 0.24589 0.24963 Eigenvalues --- 0.26003 0.26315 0.28134 0.28391 0.28870 Eigenvalues --- 0.28883 0.29503 0.31331 0.31553 0.31882 Eigenvalues --- 0.31913 0.31942 0.31998 0.32011 0.32072 Eigenvalues --- 0.33157 0.33259 0.33558 0.34629 0.42944 Eigenvalues --- 0.47753 0.50751 0.52274 0.54830 0.80158 Eigenvalues --- 0.97796 RFO step: Lambda=-2.32454269D-03 EMin= 1.61909638D-03 Quartic linear search produced a step of -0.26332. Iteration 1 RMS(Cart)= 0.05117822 RMS(Int)= 0.00378874 Iteration 2 RMS(Cart)= 0.00372657 RMS(Int)= 0.00081121 Iteration 3 RMS(Cart)= 0.00001566 RMS(Int)= 0.00081112 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00081112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85077 0.00012 -0.00085 0.00431 0.00339 2.85416 R2 2.89857 0.00046 0.00064 0.00052 0.00107 2.89964 R3 2.06845 -0.00048 -0.00042 0.00025 -0.00017 2.06828 R4 2.08280 -0.00021 -0.00068 0.00162 0.00093 2.08374 R5 2.90004 -0.00172 -0.00687 0.01823 0.01139 2.91144 R6 2.29508 -0.00083 0.00077 -0.00187 -0.00110 2.29398 R7 2.67792 0.00085 0.00581 -0.01434 -0.00923 2.66869 R8 2.70794 -0.00025 -0.00281 0.00752 0.00476 2.71270 R9 2.57886 0.00005 -0.00286 0.00885 0.00530 2.58417 R10 2.04976 0.00057 0.00009 0.00092 0.00101 2.05077 R11 2.78913 0.00126 0.00731 -0.01873 -0.01140 2.77773 R12 2.05541 -0.00041 -0.00040 0.00037 -0.00003 2.05539 R13 2.78149 0.00213 0.00659 -0.01385 -0.00655 2.77494 R14 3.05008 -0.00081 -0.02070 0.05544 0.03474 3.08483 R15 2.08156 -0.00047 0.00628 -0.03600 -0.02972 2.05183 R16 2.59678 -0.00132 -0.00215 0.00726 0.00579 2.60257 R17 2.05578 -0.00015 0.00021 -0.00105 -0.00084 2.05494 R18 2.86064 0.00106 0.00271 -0.00671 -0.00393 2.85672 R19 2.89963 0.00034 0.00140 -0.00305 -0.00169 2.89794 R20 2.07182 -0.00103 -0.00132 0.00194 0.00062 2.07244 R21 2.07672 0.00071 0.00007 0.00129 0.00137 2.07809 R22 2.07355 -0.00007 -0.00027 0.00075 0.00048 2.07403 R23 2.06729 -0.00022 -0.00059 0.00140 0.00081 2.06811 R24 2.28890 -0.00362 0.00053 -0.00527 -0.00474 2.28416 R25 2.31265 -0.01675 -0.00473 -0.01301 -0.01774 2.29491 A1 1.96270 0.00034 0.00031 0.00301 0.00328 1.96598 A2 1.88753 -0.00035 -0.00396 0.00952 0.00561 1.89314 A3 1.86849 -0.00035 -0.00039 -0.00150 -0.00190 1.86659 A4 1.96712 -0.00006 -0.00018 -0.00168 -0.00186 1.96525 A5 1.92094 0.00011 0.00209 -0.00651 -0.00440 1.91654 A6 1.85111 0.00030 0.00213 -0.00304 -0.00091 1.85020 A7 2.05090 0.00063 0.00305 -0.00597 -0.00293 2.04797 A8 2.16850 0.00283 0.00300 -0.00354 -0.00063 2.16787 A9 2.06292 -0.00343 -0.00588 0.01019 0.00422 2.06714 A10 2.03322 -0.00058 -0.00100 0.00441 0.00314 2.03636 A11 2.10443 -0.00061 -0.00093 -0.00076 -0.00158 2.10285 A12 2.14552 0.00119 0.00181 -0.00353 -0.00160 2.14392 A13 2.09639 -0.00044 -0.00065 0.00212 0.00095 2.09734 A14 2.04994 0.00105 -0.00029 0.00649 0.00633 2.05627 A15 2.13685 -0.00061 0.00095 -0.00872 -0.00762 2.12923 A16 2.09698 -0.00044 0.00142 -0.00376 -0.00204 2.09494 A17 2.13296 -0.00015 -0.00110 0.00136 0.00013 2.13309 A18 2.05317 0.00059 -0.00031 0.00241 0.00197 2.05514 A19 2.04399 -0.00002 -0.00451 0.01273 0.00942 2.05341 A20 1.85864 -0.00027 0.00281 -0.00569 -0.00357 1.85507 A21 1.90618 0.00059 0.00209 -0.00321 -0.00137 1.90481 A22 1.93645 0.00079 -0.00747 0.02568 0.01786 1.95431 A23 1.91909 -0.00027 0.00094 -0.00888 -0.00833 1.91075 A24 1.78033 -0.00094 0.00768 -0.02583 -0.01787 1.76245 A25 2.13069 0.00021 0.00377 -0.00787 -0.00655 2.12413 A26 2.03958 0.00092 -0.00119 0.01729 0.00999 2.04956 A27 2.10604 -0.00086 -0.00122 0.00781 0.00055 2.10660 A28 2.04898 -0.00043 -0.00097 0.00174 0.00249 2.05147 A29 2.09842 0.00070 0.00172 -0.00260 -0.00127 2.09715 A30 2.13458 -0.00024 -0.00046 0.00039 -0.00090 2.13368 A31 1.96109 -0.00051 -0.00090 -0.00111 -0.00193 1.95916 A32 1.90599 0.00011 -0.00219 0.00582 0.00360 1.90959 A33 1.88611 0.00077 0.00404 -0.00616 -0.00213 1.88397 A34 1.93359 0.00006 -0.00251 0.00742 0.00491 1.93850 A35 1.91882 -0.00043 -0.00013 -0.00294 -0.00309 1.91573 A36 1.85460 0.00004 0.00194 -0.00346 -0.00151 1.85309 A37 1.94332 -0.00075 -0.00014 -0.00273 -0.00293 1.94039 A38 1.92192 0.00017 -0.00045 0.00091 0.00051 1.92243 A39 1.91324 0.00032 -0.00026 0.00203 0.00176 1.91499 A40 1.91935 -0.00001 -0.00122 0.00087 -0.00036 1.91899 A41 1.90556 0.00037 0.00114 -0.00053 0.00066 1.90622 A42 1.85846 -0.00006 0.00099 -0.00044 0.00053 1.85899 A43 1.99409 0.00252 0.00909 -0.01624 -0.00712 1.98698 A44 2.03379 -0.00520 -0.00884 0.01211 0.00330 2.03709 A45 2.25434 0.00271 -0.00073 0.00482 0.00412 2.25846 D1 0.49786 -0.00026 -0.00413 -0.00609 -0.01017 0.48769 D2 -2.68940 0.00046 0.00154 0.01189 0.01337 -2.67602 D3 2.68129 -0.00036 -0.00703 0.00083 -0.00613 2.67517 D4 -0.50596 0.00035 -0.00136 0.01881 0.01742 -0.48855 D5 -1.61401 -0.00036 -0.00665 0.00116 -0.00543 -1.61944 D6 1.48192 0.00036 -0.00098 0.01913 0.01811 1.50003 D7 -0.97048 0.00014 0.00390 -0.00285 0.00111 -0.96937 D8 1.16324 -0.00027 0.00195 -0.00297 -0.00098 1.16226 D9 -3.08087 -0.00005 0.00273 -0.00177 0.00101 -3.07986 D10 -3.10968 0.00039 0.00903 -0.01646 -0.00740 -3.11708 D11 -0.97596 -0.00001 0.00708 -0.01657 -0.00949 -0.98545 D12 1.06312 0.00020 0.00786 -0.01538 -0.00750 1.05562 D13 1.11105 -0.00001 0.00504 -0.00721 -0.00215 1.10890 D14 -3.03842 -0.00042 0.00309 -0.00732 -0.00424 -3.04266 D15 -0.99934 -0.00020 0.00387 -0.00613 -0.00225 -1.00159 D16 3.13382 0.00024 -0.00163 0.01843 0.01681 -3.13256 D17 -0.00216 0.00042 0.00522 -0.00443 0.00078 -0.00137 D18 0.03506 -0.00060 -0.00707 0.00191 -0.00522 0.02984 D19 -3.10092 -0.00041 -0.00021 -0.02095 -0.02124 -3.12216 D20 -3.13594 -0.00020 0.00591 -0.03791 -0.03204 3.11521 D21 0.01059 0.00012 0.00336 -0.01260 -0.00908 0.00151 D22 -0.00010 -0.00040 -0.00118 -0.01445 -0.01561 -0.01571 D23 -3.13676 -0.00007 -0.00372 0.01086 0.00736 -3.12941 D24 -3.11217 -0.00049 -0.02219 0.03398 0.01180 -3.10037 D25 -0.02221 0.00011 -0.00477 0.02393 0.01913 -0.00308 D26 0.03540 -0.00028 -0.01482 0.00958 -0.00525 0.03015 D27 3.12537 0.00032 0.00260 -0.00047 0.00208 3.12745 D28 0.01487 0.00040 0.00305 0.00013 0.00337 0.01824 D29 -3.14011 0.00062 0.00949 0.00061 0.01032 -3.12979 D30 -3.13191 0.00006 0.00573 -0.02643 -0.02054 3.13074 D31 -0.00371 0.00029 0.01217 -0.02595 -0.01359 -0.01730 D32 -0.06134 0.00027 0.01015 0.01657 0.02681 -0.03453 D33 -2.23928 -0.00054 0.02087 -0.02204 -0.00105 -2.24033 D34 2.13371 0.00040 0.00968 0.01166 0.02162 2.15533 D35 3.09304 0.00006 0.00399 0.01612 0.02018 3.11322 D36 0.91510 -0.00076 0.01471 -0.02249 -0.00768 0.90742 D37 -0.99509 0.00019 0.00352 0.01121 0.01499 -0.98010 D38 0.09948 -0.00094 -0.02706 -0.02203 -0.04895 0.05052 D39 3.11600 0.00147 0.02239 0.13456 0.15724 -3.00995 D40 2.23778 -0.00065 -0.03276 0.00197 -0.03071 2.20707 D41 -1.02888 0.00176 0.01669 0.15856 0.17548 -0.85340 D42 -2.08916 -0.00150 -0.02715 -0.02002 -0.04725 -2.13641 D43 0.92736 0.00091 0.02231 0.13657 0.15894 1.08630 D44 -1.37319 0.00050 -0.04295 0.20865 0.16617 -1.20702 D45 1.72574 0.00130 -0.05096 0.22416 0.17367 1.89941 D46 2.66754 0.00019 -0.03430 0.17908 0.14428 2.81182 D47 -0.51672 0.00098 -0.04230 0.19459 0.15178 -0.36493 D48 0.62432 0.00067 -0.03613 0.19210 0.15601 0.78033 D49 -2.55993 0.00146 -0.04413 0.20761 0.16351 -2.39642 D50 -0.08573 0.00097 0.02884 0.00961 0.03811 -0.04762 D51 3.10864 0.00033 0.01105 0.01998 0.03063 3.13926 D52 -3.09758 -0.00166 -0.02245 -0.15343 -0.17537 3.01023 D53 0.09679 -0.00230 -0.04024 -0.14307 -0.18285 -0.08607 D54 -0.45008 -0.00063 0.00359 -0.03135 -0.02779 -0.47787 D55 -2.60285 -0.00044 0.00893 -0.04430 -0.03537 -2.63822 D56 1.67002 -0.00096 0.00562 -0.03994 -0.03432 1.63570 D57 2.63729 0.00000 0.02189 -0.04186 -0.02001 2.61728 D58 0.48452 0.00019 0.02723 -0.05482 -0.02758 0.45693 D59 -1.52581 -0.00033 0.02392 -0.05046 -0.02653 -1.55234 D60 0.94340 -0.00001 -0.00385 0.02104 0.01726 0.96066 D61 -1.19180 0.00029 -0.00234 0.02112 0.01884 -1.17296 D62 3.05828 0.00016 -0.00350 0.02147 0.01802 3.07630 D63 3.08064 -0.00018 -0.00907 0.03320 0.02415 3.10479 D64 0.94544 0.00012 -0.00757 0.03328 0.02573 0.97117 D65 -1.08766 -0.00001 -0.00873 0.03363 0.02490 -1.06276 D66 -1.15789 -0.00035 -0.00828 0.03162 0.02334 -1.13455 D67 2.99009 -0.00005 -0.00678 0.03170 0.02492 3.01501 D68 0.95698 -0.00019 -0.00794 0.03205 0.02410 0.98108 Item Value Threshold Converged? Maximum Force 0.016748 0.000450 NO RMS Force 0.001730 0.000300 NO Maximum Displacement 0.295713 0.001800 NO RMS Displacement 0.051130 0.001200 NO Predicted change in Energy=-1.813527D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044118 0.023192 -0.037836 2 6 0 -0.122325 0.000191 1.470317 3 6 0 1.207493 0.015875 2.248129 4 6 0 1.118267 -0.017342 3.657126 5 6 0 2.254737 -0.037252 4.417420 6 6 0 3.573800 -0.000908 3.769820 7 6 0 3.612219 0.011510 2.301941 8 6 0 2.460272 0.049306 1.548068 9 6 0 2.485479 0.065455 0.036655 10 6 0 1.248937 -0.607017 -0.571979 11 1 0 1.262805 -1.682808 -0.355077 12 1 0 1.284996 -0.508856 -1.661367 13 1 0 3.407709 -0.410690 -0.317608 14 1 0 2.537135 1.114184 -0.290137 15 1 0 4.584542 -0.088437 1.825391 16 7 0 4.424080 -1.247498 4.392586 17 8 0 4.722712 -1.103036 5.554898 18 8 0 4.632696 -2.188955 3.654383 19 1 0 4.135715 0.845072 4.153873 20 1 0 2.224873 -0.073794 5.504060 21 1 0 0.128690 -0.052979 4.101165 22 8 0 -1.160212 -0.007407 2.099872 23 1 0 -0.942576 -0.456152 -0.438966 24 1 0 -0.099854 1.080305 -0.346505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510355 0.000000 3 C 2.606189 1.540667 0.000000 4 C 3.873697 2.514261 1.412210 0.000000 5 C 5.013751 3.786455 2.409433 1.367482 0.000000 6 C 5.252444 4.353052 2.813403 2.458173 1.469910 7 C 4.340909 3.826035 2.405331 2.838512 2.514038 8 C 2.964412 2.584234 1.435499 2.500709 2.878007 9 C 2.531046 2.976624 2.554667 3.870909 4.388040 10 C 1.534425 2.533779 2.888377 4.272016 5.121559 11 H 2.172355 2.843086 3.108900 4.346543 5.144756 12 H 2.164594 3.470897 3.945315 5.343758 6.173691 13 H 3.490219 3.978271 3.406745 4.603778 4.887667 14 H 2.813678 3.378300 3.068717 4.344470 4.854549 15 H 4.990849 4.721074 3.405003 3.921144 3.485574 16 N 6.419353 5.546727 4.067092 3.603135 2.484222 17 O 7.434361 6.432363 4.954134 4.215720 2.919015 18 O 6.355995 5.672102 4.309390 4.131237 3.296474 19 H 5.976364 5.103549 3.590810 3.177343 2.094286 20 H 5.989185 4.667536 3.412358 2.153817 1.087664 21 H 4.143308 2.643331 2.145298 1.085221 2.149498 22 O 2.411721 1.213921 2.372456 2.759820 4.127202 23 H 1.094488 2.127540 3.473628 4.606257 5.829475 24 H 1.102665 2.113763 3.094236 4.326397 5.430287 6 7 8 9 10 6 C 0.000000 7 C 1.468434 0.000000 8 C 2.485690 1.377220 0.000000 9 C 3.889135 2.530607 1.511709 0.000000 10 C 4.962215 3.771882 2.528377 1.533522 0.000000 11 H 5.018392 3.930674 2.838328 2.169057 1.097528 12 H 5.915609 4.625425 3.463133 2.157376 1.094396 13 H 4.111274 2.661224 2.142423 1.096687 2.182555 14 H 4.336053 3.015056 2.125763 1.099679 2.168276 15 H 2.193186 1.087429 2.146720 2.762123 4.140359 16 N 1.632421 2.571967 3.691819 4.945316 5.927787 17 O 2.391900 3.613466 4.743545 6.068079 7.060578 18 O 2.433544 2.777143 3.763750 4.772930 5.640434 19 H 1.085784 2.097267 3.198528 4.503617 5.725009 20 H 2.198296 3.490783 3.964901 5.475383 6.176975 21 H 3.461399 3.921267 3.459052 4.699864 4.837374 22 O 5.019924 4.776744 3.662732 4.189658 3.647233 23 H 6.190217 5.336426 3.972803 3.499979 2.200723 24 H 5.622179 4.683596 3.347627 2.803690 2.171895 11 12 13 14 15 11 H 0.000000 12 H 1.756431 0.000000 13 H 2.494052 2.514207 0.000000 14 H 3.074297 2.466249 1.756102 0.000000 15 H 4.281401 4.818842 2.466015 3.180193 0.000000 16 N 5.720442 6.859285 4.890724 5.573688 2.821287 17 O 6.872764 8.015324 6.057631 6.622480 3.867521 18 O 5.261950 6.502848 4.521011 5.555299 2.785626 19 H 5.913917 6.616400 4.701178 4.730445 2.548473 20 H 6.151746 7.239889 5.950161 5.922965 4.370453 21 H 4.878592 5.895053 5.514116 5.142608 5.003501 22 O 3.834677 4.514134 5.183892 4.543180 5.751878 23 H 2.524962 2.541479 4.352215 3.820536 5.984277 24 H 3.080862 2.484372 3.811416 2.637809 5.294021 16 17 18 19 20 16 N 0.000000 17 O 1.208726 0.000000 18 O 1.214416 2.190725 0.000000 19 H 2.125791 2.470336 3.114771 0.000000 20 H 2.729371 2.702059 3.700381 2.513690 0.000000 21 H 4.467905 4.931632 5.004806 4.106766 2.522405 22 O 6.162684 6.909877 6.382275 5.743909 4.801219 23 H 7.264374 8.272869 7.130343 6.969678 6.745257 24 H 6.952958 7.927842 7.006583 6.184561 6.400423 21 22 23 24 21 H 0.000000 22 O 2.380866 0.000000 23 H 4.682196 2.587361 0.000000 24 H 4.595470 2.879624 1.754830 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.356061 -0.187994 0.149943 2 6 0 -2.354702 0.942594 0.164924 3 6 0 -0.889652 0.594577 -0.160909 4 6 0 0.036640 1.660164 -0.131866 5 6 0 1.361053 1.426404 -0.379442 6 6 0 1.820953 0.067458 -0.699430 7 6 0 0.821813 -1.008650 -0.695857 8 6 0 -0.511961 -0.757140 -0.462353 9 6 0 -1.551294 -1.854882 -0.458739 10 6 0 -2.720703 -1.544297 0.483444 11 1 0 -2.375098 -1.553937 1.525092 12 1 0 -3.472233 -2.335219 0.397731 13 1 0 -1.074948 -2.806951 -0.195332 14 1 0 -1.923301 -1.972607 -1.486866 15 1 0 1.183146 -2.028116 -0.808241 16 7 0 3.060906 -0.246920 0.314712 17 8 0 4.054519 0.402920 0.087865 18 8 0 2.852837 -1.054341 1.197652 19 1 0 2.334547 0.081472 -1.655960 20 1 0 2.104399 2.220040 -0.355116 21 1 0 -0.336096 2.648505 0.117041 22 8 0 -2.636481 2.100873 0.394255 23 1 0 -4.178670 0.068459 0.824812 24 1 0 -3.791591 -0.218229 -0.862614 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4520152 0.4345782 0.3628237 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 864.1590390057 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 230 RedAO= T EigKep= 5.15D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572037/Gau-18576.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999974 -0.007014 -0.001257 -0.000593 Ang= -0.82 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -667.093256431 A.U. after 15 cycles NFock= 15 Conv=0.61D-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 0.000671631 0.001304248 -0.000880265 2 6 0.000471660 -0.000601164 -0.002486636 3 6 -0.000319482 0.000701851 -0.003617520 4 6 -0.000804854 0.000038653 0.003498513 5 6 -0.003660748 0.000545701 0.001240255 6 6 -0.002110596 -0.007562847 -0.003386961 7 6 -0.005108906 -0.007852246 -0.002833279 8 6 0.000993916 -0.000356418 0.001944426 9 6 0.002146238 0.001149311 -0.000262173 10 6 -0.000058292 -0.000981612 -0.001646318 11 1 0.000083132 0.000227724 0.000212104 12 1 -0.000330265 -0.000126843 0.000505989 13 1 -0.001032428 0.000347818 0.000432670 14 1 -0.000485887 0.000125446 -0.000795199 15 1 -0.000081796 0.003016753 -0.000329814 16 7 0.001821438 -0.005753581 -0.000132544 17 8 -0.001075019 0.001070904 -0.000475063 18 8 -0.001290513 0.007969787 0.000926110 19 1 0.007286604 0.007139353 0.004285880 20 1 -0.000266544 -0.000511664 -0.000679220 21 1 -0.000200496 0.000607582 0.000334270 22 8 0.003008002 0.000006011 0.002327077 23 1 0.000202934 -0.000257342 0.001290587 24 1 0.000140270 -0.000247426 0.000527113 ------------------------------------------------------------------- Cartesian Forces: Max 0.007969787 RMS 0.002614836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010849391 RMS 0.001615646 Search for a local minimum. Step number 8 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -9.95D-04 DEPred=-1.81D-03 R= 5.49D-01 TightC=F SS= 1.41D+00 RLast= 5.71D-01 DXNew= 1.2000D+00 1.7131D+00 Trust test= 5.49D-01 RLast= 5.71D-01 DXMaxT set to 1.20D+00 ITU= 1 0 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00146 0.00472 0.00664 0.00745 0.01096 Eigenvalues --- 0.01199 0.01497 0.01618 0.01814 0.01986 Eigenvalues --- 0.02632 0.02804 0.03381 0.03502 0.03969 Eigenvalues --- 0.04387 0.05019 0.05321 0.05604 0.06024 Eigenvalues --- 0.07064 0.07421 0.07950 0.08129 0.09412 Eigenvalues --- 0.09495 0.10624 0.12259 0.14542 0.15845 Eigenvalues --- 0.15958 0.15994 0.18745 0.19006 0.19968 Eigenvalues --- 0.20353 0.22076 0.22623 0.24341 0.24737 Eigenvalues --- 0.25192 0.26455 0.27787 0.28410 0.28635 Eigenvalues --- 0.28878 0.29320 0.30589 0.31340 0.31831 Eigenvalues --- 0.31888 0.31936 0.31997 0.31999 0.32017 Eigenvalues --- 0.32505 0.33167 0.33298 0.34630 0.40858 Eigenvalues --- 0.44113 0.50272 0.52313 0.54889 0.79191 Eigenvalues --- 0.97775 RFO step: Lambda=-2.44743826D-03 EMin= 1.45708861D-03 Quartic linear search produced a step of -0.22427. Iteration 1 RMS(Cart)= 0.04062619 RMS(Int)= 0.00268305 Iteration 2 RMS(Cart)= 0.00280492 RMS(Int)= 0.00009253 Iteration 3 RMS(Cart)= 0.00001022 RMS(Int)= 0.00009213 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85416 -0.00075 -0.00076 -0.00162 -0.00237 2.85179 R2 2.89964 0.00008 -0.00024 0.00217 0.00197 2.90161 R3 2.06828 -0.00053 0.00004 -0.00147 -0.00144 2.06685 R4 2.08374 -0.00039 -0.00021 -0.00092 -0.00113 2.08261 R5 2.91144 -0.00411 -0.00256 -0.00691 -0.00944 2.90200 R6 2.29398 -0.00137 0.00025 -0.00249 -0.00224 2.29173 R7 2.66869 0.00311 0.00207 0.00323 0.00535 2.67404 R8 2.71270 -0.00193 -0.00107 -0.00331 -0.00434 2.70836 R9 2.58417 -0.00117 -0.00119 -0.00104 -0.00221 2.58196 R10 2.05077 0.00030 -0.00023 0.00214 0.00192 2.05269 R11 2.77773 0.00336 0.00256 0.00981 0.01234 2.79006 R12 2.05539 -0.00065 0.00001 -0.00173 -0.00173 2.05366 R13 2.77494 0.00253 0.00147 0.01100 0.01242 2.78736 R14 3.08483 -0.00267 -0.00779 -0.00028 -0.00807 3.07676 R15 2.05183 0.01085 0.00667 0.02856 0.03523 2.08706 R16 2.60257 -0.00329 -0.00130 -0.00635 -0.00767 2.59490 R17 2.05494 -0.00021 0.00019 -0.00039 -0.00020 2.05474 R18 2.85672 0.00144 0.00088 0.00513 0.00599 2.86271 R19 2.89794 0.00073 0.00038 0.00228 0.00259 2.90053 R20 2.07244 -0.00116 -0.00014 -0.00412 -0.00426 2.06818 R21 2.07809 0.00033 -0.00031 0.00240 0.00210 2.08019 R22 2.07403 -0.00018 -0.00011 -0.00012 -0.00023 2.07380 R23 2.06811 -0.00053 -0.00018 -0.00098 -0.00116 2.06695 R24 2.28416 -0.00059 0.00106 -0.00104 0.00002 2.28418 R25 2.29491 -0.00696 0.00398 -0.04308 -0.03910 2.25581 A1 1.96598 -0.00028 -0.00074 0.00346 0.00265 1.96863 A2 1.89314 -0.00065 -0.00126 -0.00857 -0.00981 1.88333 A3 1.86659 -0.00004 0.00043 -0.00495 -0.00450 1.86209 A4 1.96525 0.00047 0.00042 0.00126 0.00165 1.96690 A5 1.91654 0.00028 0.00099 0.00216 0.00321 1.91975 A6 1.85020 0.00022 0.00020 0.00646 0.00663 1.85682 A7 2.04797 0.00136 0.00066 0.00555 0.00618 2.05415 A8 2.16787 0.00339 0.00014 0.01727 0.01736 2.18523 A9 2.06714 -0.00475 -0.00095 -0.02234 -0.02334 2.04381 A10 2.03636 -0.00145 -0.00071 -0.00516 -0.00587 2.03049 A11 2.10285 -0.00016 0.00035 -0.00319 -0.00285 2.10001 A12 2.14392 0.00162 0.00036 0.00837 0.00876 2.15267 A13 2.09734 -0.00078 -0.00021 -0.00358 -0.00376 2.09358 A14 2.05627 0.00060 -0.00142 0.00491 0.00350 2.05977 A15 2.12923 0.00019 0.00171 -0.00138 0.00034 2.12956 A16 2.09494 -0.00050 0.00046 -0.00103 -0.00064 2.09430 A17 2.13309 -0.00005 -0.00003 -0.00226 -0.00226 2.13083 A18 2.05514 0.00055 -0.00044 0.00330 0.00290 2.05803 A19 2.05341 -0.00118 -0.00211 -0.00301 -0.00521 2.04819 A20 1.85507 0.00192 0.00080 0.00671 0.00768 1.86275 A21 1.90481 0.00026 0.00031 0.00729 0.00760 1.91241 A22 1.95431 -0.00080 -0.00401 0.00340 -0.00057 1.95374 A23 1.91075 0.00121 0.00187 0.00463 0.00648 1.91724 A24 1.76245 -0.00145 0.00401 -0.02178 -0.01780 1.74466 A25 2.12413 0.00157 0.00147 0.00255 0.00423 2.12836 A26 2.04956 -0.00032 -0.00224 0.00415 0.00231 2.05188 A27 2.10660 -0.00112 -0.00012 -0.00394 -0.00366 2.10294 A28 2.05147 -0.00075 -0.00056 -0.00362 -0.00433 2.04714 A29 2.09715 0.00044 0.00028 0.00008 0.00023 2.09738 A30 2.13368 0.00032 0.00020 0.00474 0.00488 2.13856 A31 1.95916 -0.00083 0.00043 -0.00523 -0.00480 1.95436 A32 1.90959 0.00027 -0.00081 -0.00152 -0.00234 1.90726 A33 1.88397 0.00079 0.00048 0.01185 0.01231 1.89629 A34 1.93850 -0.00000 -0.00110 -0.00162 -0.00272 1.93579 A35 1.91573 -0.00019 0.00069 -0.00530 -0.00462 1.91110 A36 1.85309 0.00003 0.00034 0.00264 0.00297 1.85605 A37 1.94039 -0.00092 0.00066 -0.00630 -0.00566 1.93473 A38 1.92243 0.00019 -0.00011 0.00063 0.00048 1.92291 A39 1.91499 0.00021 -0.00039 0.00065 0.00029 1.91529 A40 1.91899 0.00003 0.00008 -0.00326 -0.00319 1.91581 A41 1.90622 0.00063 -0.00015 0.00635 0.00620 1.91242 A42 1.85899 -0.00010 -0.00012 0.00239 0.00227 1.86126 A43 1.98698 0.00062 0.00160 0.00669 0.00828 1.99526 A44 2.03709 -0.00450 -0.00074 -0.02255 -0.02329 2.01381 A45 2.25846 0.00392 -0.00092 0.01606 0.01514 2.27360 D1 0.48769 0.00022 0.00228 -0.01548 -0.01322 0.47447 D2 -2.67602 0.00005 -0.00300 0.00980 0.00702 -2.66901 D3 2.67517 0.00014 0.00137 -0.01782 -0.01655 2.65862 D4 -0.48855 -0.00002 -0.00391 0.00746 0.00369 -0.48486 D5 -1.61944 0.00007 0.00122 -0.01694 -0.01579 -1.63523 D6 1.50003 -0.00010 -0.00406 0.00835 0.00444 1.50448 D7 -0.96937 0.00007 -0.00025 0.00767 0.00739 -0.96198 D8 1.16226 -0.00037 0.00022 -0.00030 -0.00011 1.16215 D9 -3.07986 -0.00026 -0.00023 0.00337 0.00310 -3.07675 D10 -3.11708 0.00079 0.00166 0.01543 0.01712 -3.09996 D11 -0.98545 0.00035 0.00213 0.00746 0.00961 -0.97584 D12 1.05562 0.00046 0.00168 0.01113 0.01283 1.06845 D13 1.10890 0.00003 0.00048 0.00512 0.00561 1.11451 D14 -3.04266 -0.00041 0.00095 -0.00285 -0.00190 -3.04456 D15 -1.00159 -0.00030 0.00050 0.00082 0.00132 -1.00027 D16 -3.13256 -0.00018 -0.00377 0.00136 -0.00236 -3.13492 D17 -0.00137 0.00000 -0.00018 0.00338 0.00318 0.00181 D18 0.02984 -0.00013 0.00117 -0.02291 -0.02143 0.00841 D19 -3.12216 0.00006 0.00476 -0.02090 -0.01589 -3.13806 D20 3.11521 0.00013 0.00719 -0.00114 0.00598 3.12118 D21 0.00151 -0.00001 0.00204 0.00072 0.00270 0.00421 D22 -0.01571 -0.00004 0.00350 -0.00313 0.00034 -0.01537 D23 -3.12941 -0.00018 -0.00165 -0.00127 -0.00294 -3.13235 D24 -3.10037 -0.00013 -0.00265 -0.00731 -0.00990 -3.11027 D25 -0.00308 0.00030 -0.00429 0.02267 0.01836 0.01529 D26 0.03015 0.00005 0.00118 -0.00526 -0.00406 0.02610 D27 3.12745 0.00048 -0.00047 0.02472 0.02421 -3.13153 D28 0.01824 0.00033 -0.00076 0.01470 0.01398 0.03222 D29 -3.12979 0.00025 -0.00231 0.01644 0.01414 -3.11565 D30 3.13074 0.00049 0.00461 0.01286 0.01744 -3.13500 D31 -0.01730 0.00041 0.00305 0.01461 0.01760 0.00031 D32 -0.03453 -0.00060 -0.00601 -0.01768 -0.02370 -0.05823 D33 -2.24033 -0.00029 0.00024 -0.02585 -0.02565 -2.26598 D34 2.15533 0.00037 -0.00485 -0.00719 -0.01212 2.14321 D35 3.11322 -0.00052 -0.00453 -0.01933 -0.02384 3.08938 D36 0.90742 -0.00021 0.00172 -0.02750 -0.02579 0.88163 D37 -0.98010 0.00045 -0.00336 -0.00884 -0.01226 -0.99236 D38 0.05052 0.00068 0.01098 0.00951 0.02049 0.07101 D39 -3.00995 -0.00112 -0.03526 -0.02899 -0.06450 -3.07445 D40 2.20707 0.00167 0.00689 0.01946 0.02641 2.23348 D41 -0.85340 -0.00013 -0.03936 -0.01904 -0.05859 -0.91198 D42 -2.13641 0.00018 0.01060 -0.00231 0.00836 -2.12806 D43 1.08630 -0.00162 -0.03565 -0.04080 -0.07664 1.00966 D44 -1.20702 -0.00006 -0.03727 0.18987 0.15262 -1.05440 D45 1.89941 0.00101 -0.03895 0.19574 0.15680 2.05621 D46 2.81182 0.00057 -0.03236 0.18618 0.15387 2.96569 D47 -0.36493 0.00164 -0.03404 0.19205 0.15805 -0.20688 D48 0.78033 0.00029 -0.03499 0.19132 0.15627 0.93660 D49 -2.39642 0.00136 -0.03667 0.19719 0.16045 -2.23597 D50 -0.04762 -0.00039 -0.00855 0.00162 -0.00695 -0.05457 D51 3.13926 -0.00083 -0.00687 -0.02890 -0.03580 3.10347 D52 3.01023 0.00151 0.03933 0.04174 0.08077 3.09101 D53 -0.08607 0.00107 0.04101 0.01123 0.05192 -0.03414 D54 -0.47787 -0.00058 0.00623 -0.03321 -0.02694 -0.50481 D55 -2.63822 -0.00020 0.00793 -0.02637 -0.01846 -2.65668 D56 1.63570 -0.00081 0.00770 -0.03511 -0.02746 1.60824 D57 2.61728 -0.00015 0.00449 -0.00200 0.00260 2.61988 D58 0.45693 0.00023 0.00619 0.00484 0.01108 0.46801 D59 -1.55234 -0.00038 0.00595 -0.00390 0.00209 -1.55025 D60 0.96066 -0.00005 -0.00387 0.01555 0.01162 0.97229 D61 -1.17296 0.00030 -0.00423 0.02124 0.01697 -1.15599 D62 3.07630 0.00004 -0.00404 0.01654 0.01245 3.08875 D63 3.10479 -0.00030 -0.00542 0.00860 0.00319 3.10798 D64 0.97117 0.00006 -0.00577 0.01429 0.00853 0.97970 D65 -1.06276 -0.00021 -0.00559 0.00959 0.00402 -1.05874 D66 -1.13455 -0.00038 -0.00523 0.00761 0.00237 -1.13218 D67 3.01501 -0.00002 -0.00559 0.01330 0.00771 3.02272 D68 0.98108 -0.00029 -0.00540 0.00860 0.00320 0.98428 Item Value Threshold Converged? Maximum Force 0.010849 0.000450 NO RMS Force 0.001616 0.000300 NO Maximum Displacement 0.273390 0.001800 NO RMS Displacement 0.040480 0.001200 NO Predicted change in Energy=-1.611305D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044467 0.030869 -0.037644 2 6 0 -0.113249 0.016105 1.469819 3 6 0 1.212558 0.008878 2.244718 4 6 0 1.114662 -0.013423 3.656191 5 6 0 2.248283 -0.045310 4.418229 6 6 0 3.574474 -0.015293 3.770013 7 6 0 3.608503 -0.027095 2.295446 8 6 0 2.461523 0.018320 1.541823 9 6 0 2.482690 0.055540 0.027548 10 6 0 1.240691 -0.610223 -0.580810 11 1 0 1.250019 -1.685134 -0.359936 12 1 0 1.269722 -0.513957 -1.669960 13 1 0 3.398559 -0.423061 -0.332882 14 1 0 2.533240 1.105850 -0.298071 15 1 0 4.582978 -0.069770 1.814981 16 7 0 4.435876 -1.240657 4.408247 17 8 0 4.598142 -1.165372 5.603675 18 8 0 4.777368 -2.083353 3.634797 19 1 0 4.153444 0.844319 4.151615 20 1 0 2.213297 -0.087022 5.503614 21 1 0 0.122744 -0.027947 4.098678 22 8 0 -1.135008 0.011310 2.123048 23 1 0 -0.949753 -0.448992 -0.420308 24 1 0 -0.098223 1.087377 -0.346601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509103 0.000000 3 C 2.605719 1.535671 0.000000 4 C 3.871687 2.507760 1.415040 0.000000 5 C 5.011717 3.778058 2.408280 1.366314 0.000000 6 C 5.253296 4.346399 2.811718 2.462445 1.476437 7 C 4.334842 3.812475 2.396752 2.840961 2.521257 8 C 2.962239 2.575780 1.433200 2.507108 2.885001 9 C 2.528118 2.969950 2.555632 3.878570 4.398090 10 C 1.535468 2.535847 2.892695 4.280681 5.130765 11 H 2.173530 2.846176 3.107298 4.352265 5.149409 12 H 2.165268 3.471569 3.949852 5.351865 6.184113 13 H 3.485347 3.971825 3.407226 4.614834 4.902946 14 H 2.804993 3.364058 3.068115 4.347566 4.863112 15 H 4.985538 4.709677 3.398616 3.927142 3.496898 16 N 6.438648 5.559527 4.078231 3.619689 2.492893 17 O 7.403329 6.378233 4.911581 4.153831 2.860360 18 O 6.419256 5.745693 4.360919 4.207194 3.341205 19 H 5.986154 5.107116 3.603196 3.196148 2.119472 20 H 5.984724 4.657784 3.410436 2.150671 1.086749 21 H 4.140117 2.639797 2.150864 1.086235 2.149495 22 O 2.420382 1.212733 2.350719 2.722528 4.088731 23 H 1.093728 2.118639 3.462311 4.590138 5.813934 24 H 1.102067 2.108846 3.097780 4.324950 5.430715 6 7 8 9 10 6 C 0.000000 7 C 1.475007 0.000000 8 C 2.490908 1.373162 0.000000 9 C 3.899110 2.533307 1.514881 0.000000 10 C 4.972941 3.770864 2.528056 1.534894 0.000000 11 H 5.024733 3.919514 2.825983 2.167848 1.097408 12 H 5.929069 4.629403 3.466880 2.162672 1.093782 13 H 4.126860 2.666266 2.141815 1.094433 2.180112 14 H 4.346313 3.027554 2.138476 1.100788 2.166918 15 H 2.200500 1.087322 2.140782 2.760766 4.147624 16 N 1.628150 2.573171 3.701280 4.968459 5.957964 17 O 2.394346 3.635855 4.739716 6.087607 7.058932 18 O 2.396270 2.718144 3.763071 4.780445 5.696449 19 H 1.104426 2.121718 3.218055 4.519017 5.744185 20 H 2.205293 3.498933 3.970956 5.484541 6.183843 21 H 3.467365 3.924559 3.465477 4.706422 4.846282 22 O 4.989231 4.746799 3.643200 4.181007 3.652547 23 H 6.181870 5.322688 3.962971 3.498112 2.202226 24 H 5.625930 4.686392 3.355790 2.804600 2.174716 11 12 13 14 15 11 H 0.000000 12 H 1.757329 0.000000 13 H 2.491943 2.515548 0.000000 14 H 3.072470 2.470290 1.757144 0.000000 15 H 4.295146 4.829056 2.478100 3.169936 0.000000 16 N 5.751765 6.891822 4.921666 5.592455 2.849148 17 O 6.858916 8.025490 6.101863 6.652283 3.943954 18 O 5.344030 6.550346 4.516654 5.538464 2.721036 19 H 5.931449 6.637130 4.720891 4.742696 2.545568 20 H 6.153298 7.247949 5.965103 5.931682 4.384256 21 H 4.888379 5.901605 5.525016 5.140758 5.011058 22 O 3.838162 4.521675 5.174312 4.529446 5.726853 23 H 2.524022 2.547925 4.349267 3.816244 5.979250 24 H 3.082977 2.487333 3.809080 2.631975 5.284417 16 17 18 19 20 16 N 0.000000 17 O 1.208738 0.000000 18 O 1.193724 2.179745 0.000000 19 H 2.119612 2.518947 3.037704 0.000000 20 H 2.733233 2.619225 3.748636 2.541548 0.000000 21 H 4.491058 4.856742 5.109344 4.124341 2.519473 22 O 6.150147 6.809432 6.452069 5.725095 4.759101 23 H 7.276446 8.220748 7.205201 6.972642 6.725232 24 H 6.970392 7.908002 7.048151 6.194327 6.399011 21 22 23 24 21 H 0.000000 22 O 2.342348 0.000000 23 H 4.663556 2.591304 0.000000 24 H 4.588384 2.886522 1.758114 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.362021 -0.175603 0.150912 2 6 0 -2.352364 0.945991 0.154654 3 6 0 -0.889998 0.590874 -0.151390 4 6 0 0.033622 1.662737 -0.132060 5 6 0 1.358059 1.426383 -0.370430 6 6 0 1.818483 0.060020 -0.688120 7 6 0 0.812360 -1.018172 -0.658705 8 6 0 -0.517792 -0.764687 -0.430637 9 6 0 -1.569109 -1.855273 -0.445372 10 6 0 -2.740230 -1.536893 0.494314 11 1 0 -2.392938 -1.542558 1.535305 12 1 0 -3.498869 -2.320601 0.412910 13 1 0 -1.103572 -2.809532 -0.179949 14 1 0 -1.943926 -1.969001 -1.474115 15 1 0 1.158983 -2.034594 -0.829021 16 7 0 3.074448 -0.252780 0.299597 17 8 0 4.010308 0.500953 0.168837 18 8 0 2.915992 -1.162058 1.056619 19 1 0 2.337803 0.061846 -1.662830 20 1 0 2.100482 2.219447 -0.340748 21 1 0 -0.341752 2.655617 0.098569 22 8 0 -2.602651 2.111236 0.378891 23 1 0 -4.174065 0.100653 0.829519 24 1 0 -3.798548 -0.205127 -0.860584 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4529314 0.4366551 0.3610345 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 864.9904828095 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 230 RedAO= T EigKep= 5.12D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572037/Gau-18576.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999994 -0.003304 -0.001202 0.000653 Ang= -0.41 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -667.094262312 A.U. after 15 cycles NFock= 15 Conv=0.68D-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 -0.000888368 0.001122901 -0.000085696 2 6 0.003760409 -0.002855599 0.000862595 3 6 -0.000888595 0.001126147 -0.002664823 4 6 0.000058564 0.000166165 0.001168593 5 6 0.001022021 0.001740535 -0.000562182 6 6 -0.001193928 0.000605826 0.000715827 7 6 -0.000224034 -0.000727988 0.001577836 8 6 -0.000533926 0.001406420 0.001215468 9 6 0.000734306 0.000179423 -0.000084523 10 6 -0.000176767 -0.000442643 0.000409601 11 1 -0.000228809 0.000127984 -0.000058080 12 1 -0.000092122 0.000095503 0.000272319 13 1 0.000269472 0.000002117 -0.000103227 14 1 -0.000115163 -0.000451570 0.000684377 15 1 -0.000061405 0.000048852 0.000356866 16 7 -0.008801238 0.013689622 0.012039056 17 8 0.000206902 0.001295430 0.001247494 18 8 0.009718537 -0.016741630 -0.014558538 19 1 -0.000382902 -0.000496752 -0.001011531 20 1 0.000318942 -0.000612682 -0.000204495 21 1 0.000681822 0.000141227 -0.000454542 22 8 -0.002992773 0.000740854 -0.000499144 23 1 -0.000189447 0.000048422 0.000062923 24 1 -0.000001497 -0.000208564 -0.000326174 ------------------------------------------------------------------- Cartesian Forces: Max 0.016741630 RMS 0.003843352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024030862 RMS 0.002177078 Search for a local minimum. Step number 9 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -1.01D-03 DEPred=-1.61D-03 R= 6.24D-01 TightC=F SS= 1.41D+00 RLast= 4.34D-01 DXNew= 2.0182D+00 1.3008D+00 Trust test= 6.24D-01 RLast= 4.34D-01 DXMaxT set to 1.30D+00 ITU= 1 1 0 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00129 0.00480 0.00663 0.00754 0.01087 Eigenvalues --- 0.01193 0.01457 0.01616 0.01825 0.01958 Eigenvalues --- 0.02632 0.02793 0.03386 0.03525 0.03974 Eigenvalues --- 0.04402 0.05034 0.05301 0.05605 0.06017 Eigenvalues --- 0.07056 0.07334 0.07960 0.08067 0.09360 Eigenvalues --- 0.09521 0.10584 0.12226 0.13892 0.15621 Eigenvalues --- 0.16002 0.16007 0.18828 0.19025 0.20033 Eigenvalues --- 0.20324 0.22530 0.23645 0.24524 0.24705 Eigenvalues --- 0.25265 0.26378 0.28061 0.28383 0.28843 Eigenvalues --- 0.28930 0.29612 0.31308 0.31580 0.31882 Eigenvalues --- 0.31925 0.31970 0.31987 0.32011 0.32082 Eigenvalues --- 0.33153 0.33267 0.34622 0.35803 0.43777 Eigenvalues --- 0.50066 0.52204 0.54845 0.61514 0.79712 Eigenvalues --- 0.98180 RFO step: Lambda=-1.70743547D-03 EMin= 1.28541902D-03 Quartic linear search produced a step of -0.20870. Iteration 1 RMS(Cart)= 0.04755507 RMS(Int)= 0.00410126 Iteration 2 RMS(Cart)= 0.00432542 RMS(Int)= 0.00005103 Iteration 3 RMS(Cart)= 0.00003348 RMS(Int)= 0.00004176 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85179 -0.00022 0.00049 -0.00059 -0.00009 2.85170 R2 2.90161 -0.00008 -0.00041 0.00054 0.00014 2.90175 R3 2.06685 0.00011 0.00030 -0.00050 -0.00020 2.06664 R4 2.08261 -0.00011 0.00024 -0.00050 -0.00026 2.08234 R5 2.90200 -0.00011 0.00197 -0.00448 -0.00251 2.89949 R6 2.29173 0.00225 0.00047 0.00047 0.00094 2.29267 R7 2.67404 0.00070 -0.00112 0.00032 -0.00078 2.67326 R8 2.70836 -0.00068 0.00091 -0.00254 -0.00165 2.70670 R9 2.58196 0.00036 0.00046 0.00078 0.00128 2.58324 R10 2.05269 -0.00081 -0.00040 -0.00064 -0.00104 2.05164 R11 2.79006 -0.00126 -0.00257 -0.00041 -0.00297 2.78709 R12 2.05366 -0.00019 0.00036 -0.00122 -0.00086 2.05280 R13 2.78736 -0.00241 -0.00259 -0.00297 -0.00558 2.78178 R14 3.07676 0.00142 0.00168 0.00684 0.00853 3.08528 R15 2.08706 -0.00094 -0.00735 0.01246 0.00511 2.09217 R16 2.59490 -0.00004 0.00160 -0.00467 -0.00311 2.59179 R17 2.05474 -0.00021 0.00004 -0.00092 -0.00088 2.05386 R18 2.86271 -0.00059 -0.00125 0.00008 -0.00118 2.86153 R19 2.90053 0.00054 -0.00054 0.00217 0.00163 2.90216 R20 2.06818 0.00026 0.00089 -0.00110 -0.00021 2.06797 R21 2.08019 -0.00064 -0.00044 -0.00016 -0.00060 2.07959 R22 2.07380 -0.00014 0.00005 -0.00028 -0.00024 2.07356 R23 2.06695 -0.00026 0.00024 -0.00097 -0.00073 2.06622 R24 2.28418 0.00134 -0.00000 0.00013 0.00013 2.28431 R25 2.25581 0.02403 0.00816 0.02984 0.03800 2.29381 A1 1.96863 -0.00048 -0.00055 -0.00182 -0.00236 1.96628 A2 1.88333 0.00004 0.00205 -0.00446 -0.00242 1.88092 A3 1.86209 0.00041 0.00094 0.00156 0.00250 1.86459 A4 1.96690 0.00026 -0.00034 0.00198 0.00162 1.96852 A5 1.91975 -0.00006 -0.00067 0.00067 -0.00000 1.91975 A6 1.85682 -0.00013 -0.00138 0.00224 0.00087 1.85769 A7 2.05415 -0.00004 -0.00129 0.00174 0.00039 2.05454 A8 2.18523 -0.00232 -0.00362 0.00046 -0.00322 2.18201 A9 2.04381 0.00235 0.00487 -0.00223 0.00259 2.04640 A10 2.03049 0.00116 0.00123 0.00114 0.00239 2.03288 A11 2.10001 0.00046 0.00059 -0.00070 -0.00012 2.09989 A12 2.15267 -0.00162 -0.00183 -0.00048 -0.00235 2.15033 A13 2.09358 0.00012 0.00079 -0.00078 0.00002 2.09360 A14 2.05977 -0.00020 -0.00073 0.00240 0.00166 2.06142 A15 2.12956 0.00008 -0.00007 -0.00170 -0.00178 2.12778 A16 2.09430 0.00051 0.00013 -0.00121 -0.00106 2.09324 A17 2.13083 0.00007 0.00047 0.00063 0.00110 2.13193 A18 2.05803 -0.00057 -0.00060 0.00059 -0.00003 2.05801 A19 2.04819 -0.00032 0.00109 -0.00001 0.00095 2.04914 A20 1.86275 0.00120 -0.00160 0.01374 0.01210 1.87485 A21 1.91241 -0.00021 -0.00159 -0.00128 -0.00281 1.90960 A22 1.95374 -0.00022 0.00012 0.00525 0.00530 1.95904 A23 1.91724 -0.00005 -0.00135 -0.00178 -0.00310 1.91413 A24 1.74466 -0.00041 0.00371 -0.01857 -0.01483 1.72983 A25 2.12836 0.00042 -0.00088 0.00006 -0.00075 2.12761 A26 2.05188 -0.00051 -0.00048 0.00148 0.00122 2.05310 A27 2.10294 0.00009 0.00076 -0.00166 -0.00068 2.10226 A28 2.04714 0.00090 0.00090 0.00099 0.00184 2.04898 A29 2.09738 -0.00013 -0.00005 0.00062 0.00061 2.09799 A30 2.13856 -0.00077 -0.00102 -0.00159 -0.00252 2.13604 A31 1.95436 -0.00015 0.00100 -0.00274 -0.00176 1.95260 A32 1.90726 0.00005 0.00049 0.00165 0.00215 1.90941 A33 1.89629 -0.00027 -0.00257 0.00058 -0.00199 1.89430 A34 1.93579 0.00016 0.00057 0.00202 0.00260 1.93839 A35 1.91110 0.00019 0.00096 -0.00239 -0.00142 1.90968 A36 1.85605 0.00002 -0.00062 0.00105 0.00043 1.85648 A37 1.93473 0.00028 0.00118 -0.00254 -0.00135 1.93339 A38 1.92291 -0.00010 -0.00010 -0.00026 -0.00036 1.92255 A39 1.91529 -0.00026 -0.00006 -0.00051 -0.00058 1.91471 A40 1.91581 0.00004 0.00066 0.00060 0.00127 1.91708 A41 1.91242 -0.00005 -0.00129 0.00210 0.00080 1.91322 A42 1.86126 0.00007 -0.00047 0.00076 0.00028 1.86155 A43 1.99526 -0.00297 -0.00173 -0.00526 -0.00714 1.98812 A44 2.01381 0.00369 0.00486 0.00100 0.00571 2.01952 A45 2.27360 -0.00064 -0.00316 0.00526 0.00195 2.27555 D1 0.47447 0.00033 0.00276 0.00837 0.01113 0.48560 D2 -2.66901 -0.00032 -0.00146 -0.00969 -0.01117 -2.68017 D3 2.65862 0.00035 0.00345 0.00635 0.00981 2.66843 D4 -0.48486 -0.00030 -0.00077 -0.01172 -0.01248 -0.49735 D5 -1.63523 0.00042 0.00330 0.00758 0.01088 -1.62435 D6 1.50448 -0.00023 -0.00093 -0.01048 -0.01142 1.49306 D7 -0.96198 -0.00013 -0.00154 -0.00339 -0.00494 -0.96691 D8 1.16215 0.00004 0.00002 -0.00450 -0.00447 1.15767 D9 -3.07675 -0.00008 -0.00065 -0.00403 -0.00468 -3.08143 D10 -3.09996 -0.00001 -0.00357 0.00240 -0.00117 -3.10114 D11 -0.97584 0.00017 -0.00201 0.00129 -0.00071 -0.97655 D12 1.06845 0.00004 -0.00268 0.00176 -0.00092 1.06753 D13 1.11451 0.00003 -0.00117 -0.00214 -0.00331 1.11120 D14 -3.04456 0.00021 0.00040 -0.00325 -0.00285 -3.04740 D15 -1.00027 0.00008 -0.00028 -0.00278 -0.00305 -1.00332 D16 -3.13492 -0.00022 0.00049 -0.00708 -0.00659 -3.14150 D17 0.00181 -0.00042 -0.00066 -0.01526 -0.01592 -0.01411 D18 0.00841 0.00038 0.00447 0.00949 0.01396 0.02236 D19 -3.13806 0.00018 0.00332 0.00132 0.00463 -3.13343 D20 3.12118 -0.00036 -0.00125 -0.00979 -0.01103 3.11015 D21 0.00421 -0.00026 -0.00056 -0.00611 -0.00667 -0.00246 D22 -0.01537 -0.00016 -0.00007 -0.00134 -0.00141 -0.01679 D23 -3.13235 -0.00006 0.00061 0.00234 0.00295 -3.12940 D24 -3.11027 0.00037 0.00207 0.01615 0.01821 -3.09206 D25 0.01529 0.00018 -0.00383 0.01815 0.01433 0.02961 D26 0.02610 0.00017 0.00085 0.00739 0.00824 0.03434 D27 -3.13153 -0.00002 -0.00505 0.00939 0.00436 -3.12717 D28 0.03222 -0.00005 -0.00292 0.00733 0.00439 0.03662 D29 -3.11565 0.00018 -0.00295 0.01070 0.00773 -3.10792 D30 -3.13500 -0.00016 -0.00364 0.00356 -0.00008 -3.13509 D31 0.00031 0.00007 -0.00367 0.00693 0.00325 0.00356 D32 -0.05823 0.00027 0.00495 -0.01855 -0.01360 -0.07183 D33 -2.26598 -0.00024 0.00535 -0.03756 -0.03223 -2.29822 D34 2.14321 -0.00024 0.00253 -0.02219 -0.01966 2.12355 D35 3.08938 0.00005 0.00497 -0.02178 -0.01680 3.07258 D36 0.88163 -0.00046 0.00538 -0.04079 -0.03543 0.84620 D37 -0.99236 -0.00046 0.00256 -0.02542 -0.02287 -1.01522 D38 0.07101 -0.00027 -0.00428 0.02530 0.02102 0.09203 D39 -3.07445 -0.00044 0.01346 -0.01075 0.00273 -3.07172 D40 2.23348 0.00095 -0.00551 0.04923 0.04370 2.27718 D41 -0.91198 0.00079 0.01223 0.01318 0.02541 -0.88657 D42 -2.12806 0.00032 -0.00174 0.02870 0.02694 -2.10111 D43 1.00966 0.00015 0.01599 -0.00735 0.00865 1.01832 D44 -1.05440 -0.00034 -0.03185 0.21122 0.17941 -0.87500 D45 2.05621 0.00172 -0.03272 0.24113 0.20844 2.26465 D46 2.96569 -0.00071 -0.03211 0.19682 0.16468 3.13037 D47 -0.20688 0.00136 -0.03299 0.22673 0.19372 -0.01316 D48 0.93660 -0.00034 -0.03261 0.20674 0.17411 1.11071 D49 -2.23597 0.00172 -0.03349 0.23665 0.20315 -2.03282 D50 -0.05457 0.00002 0.00145 -0.01957 -0.01812 -0.07268 D51 3.10347 0.00021 0.00747 -0.02165 -0.01418 3.08929 D52 3.09101 0.00019 -0.01686 0.01751 0.00067 3.09168 D53 -0.03414 0.00038 -0.01084 0.01543 0.00461 -0.02953 D54 -0.50481 0.00019 0.00562 -0.01347 -0.00784 -0.51266 D55 -2.65668 0.00005 0.00385 -0.01535 -0.01149 -2.66817 D56 1.60824 0.00015 0.00573 -0.01781 -0.01207 1.59617 D57 2.61988 0.00000 -0.00054 -0.01133 -0.01188 2.60800 D58 0.46801 -0.00013 -0.00231 -0.01322 -0.01553 0.45248 D59 -1.55025 -0.00003 -0.00044 -0.01567 -0.01611 -1.56636 D60 0.97229 0.00005 -0.00243 0.00552 0.00309 0.97538 D61 -1.15599 -0.00004 -0.00354 0.00711 0.00358 -1.15242 D62 3.08875 -0.00013 -0.00260 0.00463 0.00203 3.09078 D63 3.10798 0.00012 -0.00067 0.00716 0.00649 3.11447 D64 0.97970 0.00003 -0.00178 0.00876 0.00698 0.98667 D65 -1.05874 -0.00005 -0.00084 0.00627 0.00543 -1.05331 D66 -1.13218 0.00035 -0.00049 0.00819 0.00769 -1.12449 D67 3.02272 0.00026 -0.00161 0.00978 0.00817 3.03090 D68 0.98428 0.00018 -0.00067 0.00729 0.00662 0.99091 Item Value Threshold Converged? Maximum Force 0.024031 0.000450 NO RMS Force 0.002177 0.000300 NO Maximum Displacement 0.417946 0.001800 NO RMS Displacement 0.048284 0.001200 NO Predicted change in Energy=-1.176317D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048709 0.039667 -0.038501 2 6 0 -0.117451 0.020578 1.468869 3 6 0 1.206920 0.014054 2.243597 4 6 0 1.111889 -0.004004 3.654913 5 6 0 2.247258 -0.048040 4.414956 6 6 0 3.570258 -0.029876 3.763363 7 6 0 3.601307 -0.057527 2.291897 8 6 0 2.455272 0.008435 1.541359 9 6 0 2.478123 0.047636 0.027784 10 6 0 1.231734 -0.611864 -0.580590 11 1 0 1.232679 -1.686314 -0.357907 12 1 0 1.260902 -0.517413 -1.669508 13 1 0 3.392945 -0.431325 -0.334481 14 1 0 2.529919 1.098674 -0.294194 15 1 0 4.573558 -0.111507 1.809118 16 7 0 4.456531 -1.231968 4.422968 17 8 0 4.461936 -1.230136 5.631760 18 8 0 4.998535 -1.979756 3.635294 19 1 0 4.150161 0.838145 4.132128 20 1 0 2.215248 -0.094087 5.499800 21 1 0 0.122074 -0.009717 4.100941 22 8 0 -1.141477 0.033963 2.119347 23 1 0 -0.958422 -0.432376 -0.420082 24 1 0 -0.093115 1.096715 -0.346599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509057 0.000000 3 C 2.604848 1.534342 0.000000 4 C 3.871718 2.508121 1.414627 0.000000 5 C 5.011231 3.778358 2.408518 1.366993 0.000000 6 C 5.249374 4.343552 2.810157 2.460896 1.474867 7 C 4.331607 3.809546 2.395944 2.838641 2.518118 8 C 2.960888 2.573774 1.432325 2.504385 2.881669 9 C 2.527714 2.968916 2.554782 3.876251 4.394283 10 C 1.535542 2.533884 2.892822 4.280577 5.128807 11 H 2.173243 2.841381 3.108012 4.352871 5.147187 12 H 2.164626 3.469684 3.949401 5.351192 6.181740 13 H 3.486319 3.972300 3.409334 4.615310 4.900680 14 H 2.799321 3.358460 3.060573 4.338451 4.854991 15 H 4.980151 4.705187 3.396879 3.924496 3.493722 16 N 6.466757 5.587207 4.106361 3.644782 2.506518 17 O 7.355961 6.313852 4.860327 4.078497 2.789760 18 O 6.561213 5.904917 4.504269 4.360046 3.450931 19 H 5.971785 5.096457 3.592818 3.188738 2.118102 20 H 5.984661 4.658652 3.410466 2.151540 1.086292 21 H 4.143258 2.643122 2.151089 1.085682 2.148600 22 O 2.418776 1.213231 2.351766 2.727098 4.093907 23 H 1.093621 2.116728 3.461675 4.590781 5.813922 24 H 1.101929 2.110589 3.093762 4.321541 5.427727 6 7 8 9 10 6 C 0.000000 7 C 1.472053 0.000000 8 C 2.486355 1.371515 0.000000 9 C 3.892726 2.529587 1.514255 0.000000 10 C 4.967628 3.764751 2.526754 1.535755 0.000000 11 H 5.019256 3.909579 2.823849 2.169440 1.097283 12 H 5.923420 4.624038 3.465935 2.163726 1.093396 13 H 4.121278 2.661016 2.142754 1.094322 2.182658 14 H 4.338167 3.028620 2.136223 1.100470 2.166390 15 H 2.198260 1.086858 2.138507 2.754873 4.138701 16 N 1.632662 2.579182 3.721196 4.986895 5.984934 17 O 2.393036 3.642853 4.721454 6.080523 7.029207 18 O 2.420416 2.729821 3.847811 4.845299 5.816665 19 H 1.107129 2.118943 3.205175 4.501805 5.729699 20 H 2.203495 3.494730 3.967036 5.480159 6.181143 21 H 3.464728 3.921733 3.463467 4.705833 4.848779 22 O 4.990723 4.746804 3.642984 4.180469 3.652244 23 H 6.178362 5.318503 3.961676 3.498691 2.203353 24 H 5.619724 4.684303 3.353061 2.802140 2.174676 11 12 13 14 15 11 H 0.000000 12 H 1.757106 0.000000 13 H 2.498458 2.517005 0.000000 14 H 3.072954 2.472576 1.757081 0.000000 15 H 4.282229 4.820714 2.468025 3.172525 0.000000 16 N 5.784153 6.916712 4.940199 5.603154 2.846286 17 O 6.819993 8.003943 6.113663 6.653794 3.984518 18 O 5.496675 6.652013 4.553535 5.568812 2.646863 19 H 5.919883 6.621506 4.704841 4.720739 2.545089 20 H 6.149257 7.244926 5.961505 5.923855 4.379848 21 H 4.891396 5.903624 5.527144 5.132588 5.007846 22 O 3.838328 4.520051 5.176751 4.520834 5.725298 23 H 2.525302 2.548273 4.352209 3.811625 5.972863 24 H 3.082710 2.487742 3.806266 2.623558 5.280601 16 17 18 19 20 16 N 0.000000 17 O 1.208805 0.000000 18 O 1.213831 2.199032 0.000000 19 H 2.112775 2.573692 2.984485 0.000000 20 H 2.734536 2.521037 3.844323 2.546266 0.000000 21 H 4.514988 4.761011 5.279939 4.116470 2.518988 22 O 6.184412 6.732996 6.637237 5.718342 4.765655 23 H 7.308638 8.163424 7.370604 6.959487 6.725446 24 H 6.990766 7.867877 7.158564 6.175050 6.397416 21 22 23 24 21 H 0.000000 22 O 2.350572 0.000000 23 H 4.667522 2.588374 0.000000 24 H 4.588149 2.882602 1.758486 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.369444 -0.189668 0.153415 2 6 0 -2.365420 0.936905 0.158280 3 6 0 -0.902871 0.590681 -0.150403 4 6 0 0.015843 1.666319 -0.138721 5 6 0 1.343126 1.432823 -0.367779 6 6 0 1.808207 0.066773 -0.672474 7 6 0 0.811125 -1.015085 -0.623982 8 6 0 -0.520831 -0.764343 -0.414046 9 6 0 -1.564675 -1.861232 -0.427981 10 6 0 -2.740035 -1.544557 0.508390 11 1 0 -2.395482 -1.540028 1.550164 12 1 0 -3.493799 -2.332821 0.430968 13 1 0 -1.095206 -2.813204 -0.161735 14 1 0 -1.937445 -1.976349 -1.456973 15 1 0 1.162012 -2.031495 -0.782256 16 7 0 3.095816 -0.236052 0.284576 17 8 0 3.940112 0.628628 0.258076 18 8 0 3.056966 -1.278429 0.905324 19 1 0 2.315973 0.061810 -1.656285 20 1 0 2.083562 2.227067 -0.336770 21 1 0 -0.362343 2.659697 0.082374 22 8 0 -2.628577 2.103150 0.364553 23 1 0 -4.185506 0.087662 0.826570 24 1 0 -3.800625 -0.228456 -0.859909 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4465141 0.4353500 0.3569589 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 863.4370289063 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 230 RedAO= T EigKep= 5.16D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572037/Gau-18576.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999984 -0.003842 -0.001708 -0.003660 Ang= -0.64 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -667.095343916 A.U. after 15 cycles NFock= 15 Conv=0.71D-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 -0.000490375 -0.000080858 0.000139724 2 6 0.002503018 0.000291077 0.000742231 3 6 -0.000852674 -0.000400418 -0.002524571 4 6 0.000717999 0.000648439 0.001824025 5 6 0.000006945 0.001636250 -0.001031870 6 6 0.000106086 -0.002542764 0.002075951 7 6 0.001905508 0.000647985 0.001375066 8 6 -0.001630241 0.001515120 0.000010043 9 6 -0.000125577 -0.000161618 -0.000333045 10 6 -0.000098941 -0.000188638 0.000228808 11 1 -0.000092858 0.000059037 -0.000053070 12 1 0.000051165 0.000089371 0.000003613 13 1 0.000205560 -0.000140336 -0.000081626 14 1 -0.000008743 -0.000277776 0.000491198 15 1 0.000131465 -0.000572646 0.000491926 16 7 0.000272612 -0.002271787 -0.004625876 17 8 0.001642898 -0.001060599 -0.002016288 18 8 -0.001412897 0.004571403 0.005908148 19 1 -0.000920087 -0.000909739 -0.001401899 20 1 0.000125375 -0.000690396 -0.000201921 21 1 0.000286349 0.000137015 -0.000396853 22 8 -0.002117066 -0.000159577 -0.000310574 23 1 -0.000136061 0.000008906 -0.000262823 24 1 -0.000069459 -0.000147452 -0.000050316 ------------------------------------------------------------------- Cartesian Forces: Max 0.005908148 RMS 0.001428093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007281907 RMS 0.000882604 Search for a local minimum. Step number 10 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 10 DE= -1.08D-03 DEPred=-1.18D-03 R= 9.19D-01 TightC=F SS= 1.41D+00 RLast= 4.75D-01 DXNew= 2.1877D+00 1.4251D+00 Trust test= 9.19D-01 RLast= 4.75D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00127 0.00474 0.00666 0.00755 0.01102 Eigenvalues --- 0.01187 0.01438 0.01622 0.01827 0.01960 Eigenvalues --- 0.02633 0.02790 0.03376 0.03530 0.03782 Eigenvalues --- 0.04408 0.05035 0.05305 0.05607 0.06004 Eigenvalues --- 0.06640 0.07247 0.07921 0.08052 0.09344 Eigenvalues --- 0.09506 0.10577 0.12213 0.13740 0.15558 Eigenvalues --- 0.15996 0.16008 0.18772 0.19188 0.20050 Eigenvalues --- 0.20300 0.22505 0.23556 0.24479 0.24745 Eigenvalues --- 0.25259 0.26590 0.27909 0.28382 0.28838 Eigenvalues --- 0.29078 0.29737 0.31308 0.31594 0.31882 Eigenvalues --- 0.31922 0.31982 0.31998 0.32011 0.32078 Eigenvalues --- 0.33149 0.33248 0.34622 0.35867 0.43891 Eigenvalues --- 0.49954 0.52125 0.54818 0.73788 0.87602 Eigenvalues --- 0.97772 RFO step: Lambda=-9.39622002D-04 EMin= 1.27038824D-03 Quartic linear search produced a step of 0.15184. Iteration 1 RMS(Cart)= 0.05484929 RMS(Int)= 0.00436742 Iteration 2 RMS(Cart)= 0.00475363 RMS(Int)= 0.00008100 Iteration 3 RMS(Cart)= 0.00003375 RMS(Int)= 0.00007579 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007579 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85170 -0.00000 -0.00001 0.00058 0.00056 2.85227 R2 2.90175 -0.00002 0.00002 0.00013 0.00015 2.90191 R3 2.06664 0.00020 -0.00003 0.00059 0.00056 2.06720 R4 2.08234 -0.00012 -0.00004 -0.00023 -0.00027 2.08208 R5 2.89949 0.00004 -0.00038 0.00154 0.00116 2.90064 R6 2.29267 0.00162 0.00014 0.00162 0.00176 2.29444 R7 2.67326 0.00112 -0.00012 0.00006 -0.00007 2.67319 R8 2.70670 -0.00035 -0.00025 0.00007 -0.00020 2.70650 R9 2.58324 -0.00010 0.00019 0.00143 0.00164 2.58488 R10 2.05164 -0.00042 -0.00016 -0.00125 -0.00141 2.05023 R11 2.78709 -0.00057 -0.00045 -0.00527 -0.00570 2.78139 R12 2.05280 -0.00018 -0.00013 -0.00083 -0.00096 2.05183 R13 2.78178 -0.00107 -0.00085 -0.00705 -0.00789 2.77389 R14 3.08528 -0.00094 0.00129 0.00907 0.01036 3.09564 R15 2.09217 -0.00166 0.00078 0.00010 0.00088 2.09305 R16 2.59179 0.00202 -0.00047 0.00846 0.00797 2.59976 R17 2.05386 -0.00007 -0.00013 -0.00074 -0.00087 2.05299 R18 2.86153 -0.00013 -0.00018 -0.00154 -0.00171 2.85982 R19 2.90216 0.00013 0.00025 0.00089 0.00113 2.90328 R20 2.06797 0.00026 -0.00003 0.00089 0.00086 2.06882 R21 2.07959 -0.00041 -0.00009 -0.00105 -0.00114 2.07844 R22 2.07356 -0.00007 -0.00004 -0.00009 -0.00013 2.07343 R23 2.06622 0.00001 -0.00011 0.00003 -0.00008 2.06614 R24 2.28431 -0.00201 0.00002 -0.00321 -0.00319 2.28112 R25 2.29381 -0.00728 0.00577 -0.01195 -0.00618 2.28763 A1 1.96628 -0.00013 -0.00036 -0.00082 -0.00119 1.96509 A2 1.88092 0.00024 -0.00037 0.00199 0.00162 1.88254 A3 1.86459 -0.00000 0.00038 0.00112 0.00150 1.86609 A4 1.96852 -0.00006 0.00025 -0.00078 -0.00054 1.96799 A5 1.91975 0.00005 -0.00000 -0.00061 -0.00060 1.91915 A6 1.85769 -0.00008 0.00013 -0.00077 -0.00064 1.85705 A7 2.05454 -0.00014 0.00006 -0.00075 -0.00070 2.05384 A8 2.18201 -0.00153 -0.00049 -0.00706 -0.00757 2.17445 A9 2.04640 0.00167 0.00039 0.00796 0.00834 2.05473 A10 2.03288 0.00081 0.00036 0.00416 0.00451 2.03738 A11 2.09989 0.00041 -0.00002 0.00098 0.00097 2.10086 A12 2.15033 -0.00123 -0.00036 -0.00527 -0.00570 2.14463 A13 2.09360 0.00040 0.00000 0.00184 0.00182 2.09542 A14 2.06142 -0.00045 0.00025 -0.00023 0.00000 2.06143 A15 2.12778 0.00005 -0.00027 -0.00187 -0.00216 2.12563 A16 2.09324 0.00065 -0.00016 0.00056 0.00042 2.09367 A17 2.13193 -0.00020 0.00017 0.00031 0.00047 2.13239 A18 2.05801 -0.00045 -0.00000 -0.00088 -0.00090 2.05711 A19 2.04914 -0.00037 0.00014 0.00104 0.00077 2.04991 A20 1.87485 0.00212 0.00184 0.02537 0.02707 1.90191 A21 1.90960 -0.00021 -0.00043 -0.00754 -0.00788 1.90171 A22 1.95904 -0.00092 0.00080 0.00700 0.00744 1.96648 A23 1.91413 -0.00017 -0.00047 -0.01282 -0.01329 1.90084 A24 1.72983 -0.00044 -0.00225 -0.01570 -0.01782 1.71201 A25 2.12761 0.00014 -0.00011 -0.00313 -0.00326 2.12435 A26 2.05310 -0.00058 0.00019 -0.00035 -0.00019 2.05291 A27 2.10226 0.00044 -0.00010 0.00338 0.00326 2.10552 A28 2.04898 0.00044 0.00028 0.00229 0.00243 2.05141 A29 2.09799 -0.00027 0.00009 -0.00074 -0.00067 2.09732 A30 2.13604 -0.00017 -0.00038 -0.00195 -0.00239 2.13365 A31 1.95260 0.00009 -0.00027 0.00044 0.00019 1.95280 A32 1.90941 -0.00001 0.00033 0.00176 0.00208 1.91148 A33 1.89430 -0.00028 -0.00030 -0.00482 -0.00513 1.88917 A34 1.93839 -0.00001 0.00039 0.00154 0.00193 1.94032 A35 1.90968 0.00015 -0.00022 0.00021 -0.00003 1.90966 A36 1.85648 0.00005 0.00006 0.00072 0.00079 1.85727 A37 1.93339 0.00013 -0.00020 0.00032 0.00010 1.93349 A38 1.92255 -0.00003 -0.00005 -0.00061 -0.00066 1.92189 A39 1.91471 -0.00008 -0.00009 -0.00048 -0.00057 1.91415 A40 1.91708 0.00000 0.00019 0.00117 0.00136 1.91844 A41 1.91322 -0.00006 0.00012 -0.00078 -0.00066 1.91256 A42 1.86155 0.00003 0.00004 0.00038 0.00042 1.86197 A43 1.98812 0.00159 -0.00108 0.00292 0.00158 1.98970 A44 2.01952 0.00101 0.00087 0.00754 0.00815 2.02767 A45 2.27555 -0.00259 0.00030 -0.01039 -0.01034 2.26521 D1 0.48560 -0.00006 0.00169 0.00137 0.00307 0.48867 D2 -2.68017 0.00008 -0.00170 0.00905 0.00736 -2.67281 D3 2.66843 -0.00005 0.00149 0.00127 0.00276 2.67119 D4 -0.49735 0.00008 -0.00190 0.00895 0.00706 -0.49029 D5 -1.62435 -0.00004 0.00165 0.00188 0.00353 -1.62082 D6 1.49306 0.00010 -0.00173 0.00956 0.00783 1.50089 D7 -0.96691 0.00009 -0.00075 -0.00086 -0.00161 -0.96852 D8 1.15767 0.00015 -0.00068 0.00041 -0.00027 1.15740 D9 -3.08143 0.00013 -0.00071 0.00023 -0.00048 -3.08192 D10 -3.10114 -0.00008 -0.00018 -0.00227 -0.00245 -3.10359 D11 -0.97655 -0.00002 -0.00011 -0.00100 -0.00111 -0.97766 D12 1.06753 -0.00004 -0.00014 -0.00119 -0.00132 1.06621 D13 1.11120 0.00003 -0.00050 -0.00039 -0.00089 1.11030 D14 -3.04740 0.00009 -0.00043 0.00088 0.00045 -3.04695 D15 -1.00332 0.00007 -0.00046 0.00070 0.00023 -1.00309 D16 -3.14150 0.00003 -0.00100 0.00912 0.00818 -3.13333 D17 -0.01411 0.00001 -0.00242 -0.00136 -0.00377 -0.01788 D18 0.02236 -0.00005 0.00212 0.00225 0.00440 0.02676 D19 -3.13343 -0.00007 0.00070 -0.00823 -0.00754 -3.14098 D20 3.11015 -0.00034 -0.00167 -0.01558 -0.01725 3.09291 D21 -0.00246 -0.00012 -0.00101 -0.00542 -0.00645 -0.00891 D22 -0.01679 -0.00033 -0.00021 -0.00483 -0.00504 -0.02183 D23 -3.12940 -0.00011 0.00045 0.00533 0.00576 -3.12364 D24 -3.09206 0.00009 0.00276 0.02214 0.02494 -3.06713 D25 0.02961 -0.00006 0.00218 0.00048 0.00263 0.03225 D26 0.03434 0.00009 0.00125 0.01102 0.01232 0.04666 D27 -3.12717 -0.00006 0.00066 -0.01064 -0.00998 -3.13715 D28 0.03662 0.00016 0.00067 0.01413 0.01475 0.05137 D29 -3.10792 0.00032 0.00117 0.01058 0.01169 -3.09623 D30 -3.13509 -0.00008 -0.00001 0.00360 0.00359 -3.13150 D31 0.00356 0.00009 0.00049 0.00006 0.00052 0.00408 D32 -0.07183 0.00023 -0.00207 -0.02878 -0.03085 -0.10269 D33 -2.29822 -0.00010 -0.00489 -0.06197 -0.06701 -2.36522 D34 2.12355 -0.00048 -0.00299 -0.05245 -0.05546 2.06809 D35 3.07258 0.00007 -0.00255 -0.02538 -0.02792 3.04466 D36 0.84620 -0.00026 -0.00538 -0.05857 -0.06407 0.78213 D37 -1.01522 -0.00064 -0.00347 -0.04905 -0.05252 -1.06774 D38 0.09203 -0.00050 0.00319 0.03575 0.03892 0.13095 D39 -3.07172 -0.00036 0.00041 0.03048 0.03090 -3.04082 D40 2.27718 0.00134 0.00664 0.07917 0.08572 2.36289 D41 -0.88657 0.00149 0.00386 0.07390 0.07770 -0.80888 D42 -2.10111 0.00024 0.00409 0.05684 0.06085 -2.04026 D43 1.01832 0.00038 0.00131 0.05157 0.05283 1.07115 D44 -0.87500 -0.00041 0.02724 0.15111 0.17856 -0.69643 D45 2.26465 0.00114 0.03165 0.18249 0.21435 2.47901 D46 3.13037 -0.00092 0.02501 0.12395 0.14882 -3.00399 D47 -0.01316 0.00062 0.02941 0.15533 0.18461 0.17145 D48 1.11071 -0.00015 0.02644 0.14433 0.17069 1.28141 D49 -2.03282 0.00140 0.03085 0.17571 0.20648 -1.82634 D50 -0.07268 0.00029 -0.00275 -0.02684 -0.02965 -0.10233 D51 3.08929 0.00044 -0.00215 -0.00469 -0.00687 3.08242 D52 3.09168 0.00015 0.00010 -0.02138 -0.02135 3.07033 D53 -0.02953 0.00031 0.00070 0.00077 0.00143 -0.02810 D54 -0.51266 0.00012 -0.00119 0.00019 -0.00099 -0.51364 D55 -2.66817 0.00008 -0.00175 -0.00334 -0.00508 -2.67326 D56 1.59617 0.00018 -0.00183 -0.00249 -0.00431 1.59186 D57 2.60800 -0.00003 -0.00180 -0.02253 -0.02431 2.58368 D58 0.45248 -0.00007 -0.00236 -0.02606 -0.02841 0.42407 D59 -1.56636 0.00003 -0.00245 -0.02521 -0.02764 -1.59400 D60 0.97538 -0.00000 0.00047 0.00062 0.00109 0.97647 D61 -1.15242 -0.00005 0.00054 0.00039 0.00093 -1.15148 D62 3.09078 -0.00005 0.00031 -0.00029 0.00001 3.09079 D63 3.11447 0.00004 0.00099 0.00432 0.00532 3.11979 D64 0.98667 -0.00001 0.00106 0.00409 0.00516 0.99183 D65 -1.05331 -0.00001 0.00082 0.00341 0.00424 -1.04907 D66 -1.12449 0.00019 0.00117 0.00624 0.00742 -1.11708 D67 3.03090 0.00014 0.00124 0.00602 0.00726 3.03816 D68 0.99091 0.00014 0.00101 0.00534 0.00634 0.99725 Item Value Threshold Converged? Maximum Force 0.007282 0.000450 NO RMS Force 0.000883 0.000300 NO Maximum Displacement 0.447763 0.001800 NO RMS Displacement 0.055624 0.001200 NO Predicted change in Energy=-5.746356D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.056403 0.057895 -0.044120 2 6 0 -0.127944 0.043594 1.463471 3 6 0 1.196035 0.026984 2.239929 4 6 0 1.105693 0.003310 3.651434 5 6 0 2.241866 -0.070127 4.409563 6 6 0 3.561860 -0.059148 3.758532 7 6 0 3.593242 -0.101463 2.291599 8 6 0 2.445528 0.003264 1.540318 9 6 0 2.470849 0.036559 0.027547 10 6 0 1.217453 -0.611131 -0.580622 11 1 0 1.204018 -1.684604 -0.354006 12 1 0 1.249986 -0.520642 -1.669741 13 1 0 3.382416 -0.450235 -0.333851 14 1 0 2.531578 1.087005 -0.292726 15 1 0 4.563430 -0.190360 1.810880 16 7 0 4.503212 -1.211488 4.443723 17 8 0 4.380644 -1.297395 5.641522 18 8 0 5.235481 -1.817986 3.694454 19 1 0 4.126212 0.828997 4.104172 20 1 0 2.210966 -0.132005 5.493141 21 1 0 0.118110 0.006807 4.100604 22 8 0 -1.158718 0.064186 2.104779 23 1 0 -0.970744 -0.404078 -0.427809 24 1 0 -0.086696 1.114019 -0.356561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509355 0.000000 3 C 2.605079 1.534954 0.000000 4 C 3.874347 2.512104 1.414591 0.000000 5 C 5.013354 3.782643 2.410499 1.367860 0.000000 6 C 5.250304 4.346552 2.812596 2.459294 1.471851 7 C 4.335999 3.814979 2.401202 2.836905 2.512562 8 C 2.961939 2.574935 1.432218 2.500394 2.877400 9 C 2.528358 2.969116 2.553405 3.872636 4.389291 10 C 1.535623 2.533194 2.891912 4.277888 5.122895 11 H 2.172785 2.839721 3.107748 4.347674 5.135685 12 H 2.164255 3.469015 3.948205 5.348855 6.176142 13 H 3.488211 3.974527 3.410622 4.612122 4.893395 14 H 2.796161 3.353504 3.053139 4.331736 4.851227 15 H 4.984527 4.710033 3.401568 3.921873 3.486727 16 N 6.522435 5.648428 4.162684 3.694129 2.533290 17 O 7.338305 6.291402 4.844228 4.046923 2.756498 18 O 6.745361 6.099926 4.672973 4.513769 3.539509 19 H 5.941144 5.068334 3.564346 3.163901 2.110083 20 H 5.986508 4.662572 3.411561 2.152167 1.085783 21 H 4.148710 2.648842 2.150451 1.084936 2.147490 22 O 2.415141 1.214164 2.358922 2.742882 4.110236 23 H 1.093917 2.118410 3.463751 4.595409 5.816576 24 H 1.101787 2.111877 3.093349 4.326603 5.435103 6 7 8 9 10 6 C 0.000000 7 C 1.467879 0.000000 8 C 2.484063 1.375733 0.000000 9 C 3.888408 2.530761 1.513349 0.000000 10 C 4.962780 3.762153 2.526665 1.536351 0.000000 11 H 5.011437 3.900507 2.824661 2.170909 1.097214 12 H 5.918098 4.621556 3.465296 2.163739 1.093356 13 H 4.114943 2.656893 2.143812 1.094775 2.184914 14 H 4.334494 3.036170 2.131185 1.099864 2.166443 15 H 2.194017 1.086396 2.143876 2.758743 4.134234 16 N 1.638145 2.586858 3.760246 5.019037 6.033298 17 O 2.397773 3.643108 4.717655 6.078114 7.013688 18 O 2.428708 2.758876 3.967504 4.952649 5.989768 19 H 1.107593 2.106000 3.174883 4.470689 5.699311 20 H 2.199793 3.487332 3.962086 5.474364 6.173105 21 H 3.461325 3.919281 3.460050 4.703834 4.848121 22 O 5.003395 4.758515 3.648686 4.182034 3.648783 23 H 6.179719 5.321346 3.963630 3.499438 2.203276 24 H 5.623369 4.693836 3.353220 2.801695 2.174201 11 12 13 14 15 11 H 0.000000 12 H 1.757293 0.000000 13 H 2.503895 2.517304 0.000000 14 H 3.073758 2.474505 1.757477 0.000000 15 H 4.266748 4.816920 2.462154 3.191433 0.000000 16 N 5.841808 6.959539 4.965975 5.621775 2.824569 17 O 6.796120 7.991179 6.117126 6.657305 3.991586 18 O 5.714937 6.807485 4.640241 5.625626 2.578501 19 H 5.893451 6.590317 4.678218 4.684244 2.547438 20 H 6.132995 7.237499 5.952092 5.921573 4.369958 21 H 4.887087 5.903916 5.525303 5.127670 5.004256 22 O 3.832286 4.515626 5.180101 4.518016 5.735341 23 H 2.524834 2.547081 4.354418 3.808914 5.973649 24 H 3.081921 2.486619 3.805542 2.619191 5.293664 16 17 18 19 20 16 N 0.000000 17 O 1.207115 0.000000 18 O 1.210562 2.189254 0.000000 19 H 2.102618 2.636233 2.899114 0.000000 20 H 2.742436 2.467317 3.901986 2.553611 0.000000 21 H 4.564109 4.716415 5.448147 4.091563 2.517632 22 O 6.257431 6.711705 6.852402 5.702016 4.782703 23 H 7.372105 8.140771 7.583496 6.930966 6.727180 24 H 7.036900 7.858056 7.302941 6.142310 6.407093 21 22 23 24 21 H 0.000000 22 O 2.369999 0.000000 23 H 4.675570 2.582365 0.000000 24 H 4.597193 2.882633 1.758190 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.386610 -0.217814 0.146787 2 6 0 -2.396968 0.921787 0.138379 3 6 0 -0.928060 0.588271 -0.156852 4 6 0 -0.016112 1.669643 -0.149546 5 6 0 1.318080 1.442089 -0.347513 6 6 0 1.796972 0.079851 -0.632673 7 6 0 0.817066 -1.010721 -0.561236 8 6 0 -0.526071 -0.766216 -0.391411 9 6 0 -1.555161 -1.875810 -0.391206 10 6 0 -2.741084 -1.556872 0.531962 11 1 0 -2.404703 -1.527179 1.575918 12 1 0 -3.483679 -2.356480 0.464096 13 1 0 -1.076304 -2.818782 -0.108306 14 1 0 -1.918639 -2.008445 -1.420765 15 1 0 1.184676 -2.026545 -0.676221 16 7 0 3.134731 -0.213430 0.266164 17 8 0 3.887949 0.726416 0.346656 18 8 0 3.241680 -1.332568 0.715109 19 1 0 2.274840 0.068171 -1.631807 20 1 0 2.052950 2.240406 -0.307764 21 1 0 -0.402568 2.662908 0.053341 22 8 0 -2.684619 2.085839 0.329259 23 1 0 -4.212324 0.059737 0.808464 24 1 0 -3.809753 -0.282526 -0.868445 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4557642 0.4295729 0.3502380 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 861.5585095425 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 230 RedAO= T EigKep= 5.26D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572037/Gau-18576.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999981 -0.000923 -0.001713 -0.005786 Ang= -0.70 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -667.095992646 A.U. after 15 cycles NFock= 15 Conv=0.35D-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 0.000157668 -0.000148812 -0.000024036 2 6 0.000445710 0.000381575 0.000179475 3 6 0.000047980 -0.000289519 -0.002167856 4 6 0.001036069 0.000350005 0.001905396 5 6 -0.000651479 0.001438711 -0.000469056 6 6 0.000581861 -0.004950178 0.002606165 7 6 -0.000309572 0.001374554 -0.001249345 8 6 -0.000127785 -0.000406067 0.001037322 9 6 -0.000165250 -0.000141957 -0.000314524 10 6 -0.000008896 0.000096935 -0.000002069 11 1 0.000077835 0.000031263 -0.000032835 12 1 0.000106890 0.000024289 -0.000054664 13 1 -0.000097408 -0.000034823 0.000027459 14 1 0.000077644 0.000011319 -0.000125758 15 1 0.000280677 -0.000462006 0.000152682 16 7 0.001574600 0.000251129 -0.003334903 17 8 -0.000069230 -0.000271779 0.001572950 18 8 -0.002490890 0.002994324 0.000729207 19 1 -0.000595914 -0.000009217 -0.000791511 20 1 -0.000200054 -0.000324690 -0.000035635 21 1 -0.000272528 0.000186799 -0.000114725 22 8 0.000573405 -0.000095657 0.000423042 23 1 0.000049252 0.000024176 0.000063548 24 1 -0.000020585 -0.000030374 0.000019674 ------------------------------------------------------------------- Cartesian Forces: Max 0.004950178 RMS 0.001076338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003459185 RMS 0.000678370 Search for a local minimum. Step number 11 out of a maximum of 144 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 10 11 DE= -6.49D-04 DEPred=-5.75D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 5.02D-01 DXNew= 2.3967D+00 1.5068D+00 Trust test= 1.13D+00 RLast= 5.02D-01 DXMaxT set to 1.51D+00 ITU= 1 1 1 1 0 -1 1 1 0 1 0 Eigenvalues --- 0.00116 0.00443 0.00670 0.00751 0.01112 Eigenvalues --- 0.01160 0.01432 0.01589 0.01766 0.01973 Eigenvalues --- 0.02624 0.02783 0.03170 0.03427 0.03531 Eigenvalues --- 0.04408 0.05035 0.05411 0.05621 0.05929 Eigenvalues --- 0.06280 0.07264 0.07916 0.08056 0.09372 Eigenvalues --- 0.09493 0.10604 0.12211 0.13996 0.15435 Eigenvalues --- 0.16002 0.16044 0.18772 0.19349 0.20087 Eigenvalues --- 0.20395 0.22500 0.24222 0.24679 0.24861 Eigenvalues --- 0.26320 0.27724 0.28379 0.28511 0.28882 Eigenvalues --- 0.29426 0.30897 0.31328 0.31875 0.31902 Eigenvalues --- 0.31921 0.31987 0.32009 0.32048 0.33139 Eigenvalues --- 0.33188 0.34460 0.34913 0.35519 0.44248 Eigenvalues --- 0.49975 0.52057 0.54935 0.71059 0.85804 Eigenvalues --- 0.98069 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 RFO step: Lambda=-7.28612147D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.25533 -1.25533 Iteration 1 RMS(Cart)= 0.06909399 RMS(Int)= 0.01008433 Iteration 2 RMS(Cart)= 0.01178414 RMS(Int)= 0.00040165 Iteration 3 RMS(Cart)= 0.00029711 RMS(Int)= 0.00027932 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00027932 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85227 0.00008 0.00071 -0.00002 0.00067 2.85294 R2 2.90191 -0.00001 0.00019 0.00095 0.00116 2.90307 R3 2.06720 -0.00007 0.00070 -0.00081 -0.00011 2.06710 R4 2.08208 -0.00003 -0.00034 -0.00047 -0.00081 2.08127 R5 2.90064 -0.00125 0.00145 -0.01117 -0.00972 2.89092 R6 2.29444 -0.00027 0.00221 0.00026 0.00247 2.29691 R7 2.67319 0.00134 -0.00008 0.00758 0.00735 2.68054 R8 2.70650 -0.00101 -0.00025 -0.00557 -0.00595 2.70055 R9 2.58488 -0.00105 0.00206 -0.00517 -0.00312 2.58177 R10 2.05023 0.00020 -0.00177 0.00130 -0.00047 2.04976 R11 2.78139 -0.00013 -0.00715 0.00477 -0.00227 2.77912 R12 2.05183 -0.00001 -0.00121 -0.00011 -0.00132 2.05051 R13 2.77389 0.00074 -0.00990 0.00968 -0.00007 2.77382 R14 3.09564 -0.00309 0.01301 -0.03224 -0.01923 3.07641 R15 2.09305 -0.00056 0.00110 0.00684 0.00794 2.10099 R16 2.59976 -0.00097 0.01001 -0.00840 0.00161 2.60137 R17 2.05299 0.00022 -0.00110 0.00104 -0.00005 2.05294 R18 2.85982 0.00037 -0.00215 0.00359 0.00145 2.86127 R19 2.90328 -0.00027 0.00141 0.00035 0.00175 2.90503 R20 2.06882 -0.00007 0.00107 -0.00144 -0.00036 2.06846 R21 2.07844 0.00005 -0.00144 0.00068 -0.00076 2.07769 R22 2.07343 -0.00004 -0.00016 -0.00022 -0.00038 2.07305 R23 2.06614 0.00006 -0.00010 -0.00018 -0.00027 2.06587 R24 2.28112 0.00159 -0.00401 0.00470 0.00069 2.28181 R25 2.28763 -0.00346 -0.00776 0.00800 0.00025 2.28788 A1 1.96509 -0.00008 -0.00149 0.00035 -0.00118 1.96391 A2 1.88254 0.00003 0.00204 -0.00408 -0.00204 1.88050 A3 1.86609 -0.00002 0.00189 0.00010 0.00199 1.86809 A4 1.96799 0.00004 -0.00067 0.00008 -0.00059 1.96739 A5 1.91915 0.00003 -0.00076 0.00143 0.00069 1.91984 A6 1.85705 -0.00001 -0.00080 0.00217 0.00137 1.85842 A7 2.05384 0.00015 -0.00087 0.00348 0.00258 2.05642 A8 2.17445 0.00069 -0.00950 0.00648 -0.00301 2.17144 A9 2.05473 -0.00083 0.01047 -0.01002 0.00046 2.05519 A10 2.03738 -0.00045 0.00566 -0.00339 0.00232 2.03970 A11 2.10086 0.00017 0.00122 -0.00140 -0.00012 2.10074 A12 2.14463 0.00028 -0.00715 0.00488 -0.00252 2.14211 A13 2.09542 0.00008 0.00228 0.00004 0.00220 2.09762 A14 2.06143 -0.00028 0.00001 -0.00088 -0.00088 2.06055 A15 2.12563 0.00019 -0.00271 0.00084 -0.00188 2.12375 A16 2.09367 -0.00046 0.00053 -0.00442 -0.00377 2.08989 A17 2.13239 0.00003 0.00058 -0.00011 0.00038 2.13277 A18 2.05711 0.00043 -0.00113 0.00450 0.00329 2.06040 A19 2.04991 0.00024 0.00097 0.00079 0.00040 2.05031 A20 1.90191 0.00224 0.03398 0.02629 0.05983 1.96174 A21 1.90171 -0.00053 -0.00990 -0.01005 -0.01994 1.88177 A22 1.96648 -0.00180 0.00934 -0.01207 -0.00447 1.96201 A23 1.90084 -0.00018 -0.01668 -0.01136 -0.02840 1.87244 A24 1.71201 -0.00003 -0.02237 0.00652 -0.01538 1.69663 A25 2.12435 0.00018 -0.00410 0.00241 -0.00145 2.12290 A26 2.05291 -0.00035 -0.00023 -0.00169 -0.00207 2.05084 A27 2.10552 0.00018 0.00410 -0.00025 0.00371 2.10923 A28 2.05141 -0.00027 0.00306 -0.00216 0.00070 2.05211 A29 2.09732 0.00009 -0.00084 0.00383 0.00293 2.10025 A30 2.13365 0.00019 -0.00300 -0.00090 -0.00396 2.12969 A31 1.95280 -0.00016 0.00024 -0.00062 -0.00036 1.95244 A32 1.91148 0.00007 0.00261 -0.00174 0.00085 1.91233 A33 1.88917 0.00009 -0.00644 0.00502 -0.00142 1.88774 A34 1.94032 0.00001 0.00243 -0.00242 0.00002 1.94034 A35 1.90966 0.00002 -0.00003 -0.00087 -0.00094 1.90872 A36 1.85727 -0.00003 0.00099 0.00091 0.00191 1.85918 A37 1.93349 -0.00021 0.00013 -0.00062 -0.00052 1.93297 A38 1.92189 0.00007 -0.00083 0.00000 -0.00081 1.92108 A39 1.91415 0.00016 -0.00071 0.00134 0.00063 1.91477 A40 1.91844 -0.00000 0.00171 -0.00214 -0.00043 1.91802 A41 1.91256 0.00002 -0.00082 0.00058 -0.00024 1.91233 A42 1.86197 -0.00004 0.00053 0.00091 0.00144 1.86340 A43 1.98970 0.00172 0.00198 0.01392 0.01527 2.00497 A44 2.02767 -0.00304 0.01023 -0.02453 -0.01493 2.01274 A45 2.26521 0.00131 -0.01298 0.01060 -0.00303 2.26218 D1 0.48867 -0.00005 0.00385 -0.00006 0.00382 0.49249 D2 -2.67281 0.00001 0.00925 -0.00352 0.00575 -2.66706 D3 2.67119 -0.00003 0.00347 -0.00271 0.00076 2.67195 D4 -0.49029 0.00004 0.00886 -0.00617 0.00269 -0.48760 D5 -1.62082 -0.00003 0.00443 -0.00210 0.00234 -1.61847 D6 1.50089 0.00003 0.00982 -0.00556 0.00427 1.50516 D7 -0.96852 0.00008 -0.00202 0.00384 0.00181 -0.96672 D8 1.15740 -0.00001 -0.00034 0.00072 0.00038 1.15779 D9 -3.08192 0.00008 -0.00061 0.00263 0.00203 -3.07989 D10 -3.10359 0.00007 -0.00308 0.00891 0.00584 -3.09775 D11 -0.97766 -0.00003 -0.00139 0.00580 0.00441 -0.97325 D12 1.06621 0.00007 -0.00166 0.00771 0.00605 1.07226 D13 1.11030 0.00003 -0.00112 0.00515 0.00403 1.11433 D14 -3.04695 -0.00006 0.00056 0.00204 0.00260 -3.04435 D15 -1.00309 0.00003 0.00029 0.00395 0.00425 -0.99884 D16 -3.13333 -0.00002 0.01027 -0.00276 0.00763 -3.12570 D17 -0.01788 0.00010 -0.00473 0.00116 -0.00356 -0.02143 D18 0.02676 -0.00010 0.00552 0.00028 0.00587 0.03264 D19 -3.14098 0.00002 -0.00947 0.00419 -0.00531 3.13690 D20 3.09291 -0.00017 -0.02165 0.00149 -0.02013 3.07277 D21 -0.00891 0.00001 -0.00810 0.00131 -0.00686 -0.01577 D22 -0.02183 -0.00029 -0.00633 -0.00243 -0.00870 -0.03053 D23 -3.12364 -0.00011 0.00723 -0.00261 0.00457 -3.11907 D24 -3.06713 -0.00024 0.03130 -0.02452 0.00685 -3.06028 D25 0.03225 -0.00004 0.00331 -0.00446 -0.00123 0.03102 D26 0.04666 -0.00013 0.01547 -0.02050 -0.00494 0.04172 D27 -3.13715 0.00007 -0.01252 -0.00043 -0.01301 3.13302 D28 0.05137 0.00026 0.01852 0.01565 0.03403 0.08541 D29 -3.09623 0.00034 0.01467 0.00843 0.02285 -3.07338 D30 -3.13150 0.00006 0.00450 0.01580 0.02030 -3.11120 D31 0.00408 0.00014 0.00065 0.00858 0.00911 0.01320 D32 -0.10269 0.00015 -0.03873 -0.00657 -0.04527 -0.14796 D33 -2.36522 0.00036 -0.08412 -0.01525 -0.10017 -2.46540 D34 2.06809 -0.00038 -0.06962 -0.03016 -0.09974 1.96835 D35 3.04466 0.00007 -0.03504 0.00036 -0.03454 3.01012 D36 0.78213 0.00029 -0.08043 -0.00832 -0.08944 0.69268 D37 -1.06774 -0.00046 -0.06593 -0.02323 -0.08901 -1.15675 D38 0.13095 -0.00053 0.04886 -0.01658 0.03240 0.16335 D39 -3.04082 -0.00035 0.03879 0.00114 0.04012 -3.00070 D40 2.36289 0.00120 0.10760 0.01076 0.11777 2.48067 D41 -0.80888 0.00138 0.09754 0.02848 0.12550 -0.68338 D42 -2.04026 0.00018 0.07639 0.00635 0.08247 -1.95780 D43 1.07115 0.00035 0.06632 0.02407 0.09019 1.16134 D44 -0.69643 0.00024 0.22416 0.00181 0.22667 -0.46976 D45 2.47901 0.00049 0.26908 0.00174 0.27149 2.75050 D46 -3.00399 -0.00053 0.18682 -0.01213 0.17424 -2.82975 D47 0.17145 -0.00028 0.23174 -0.01220 0.21906 0.39051 D48 1.28141 0.00032 0.21428 0.00156 0.21563 1.49704 D49 -1.82634 0.00057 0.25920 0.00149 0.26045 -1.56588 D50 -0.10233 0.00056 -0.03722 0.02951 -0.00792 -0.11026 D51 3.08242 0.00035 -0.00863 0.00888 0.00011 3.08253 D52 3.07033 0.00038 -0.02680 0.01129 -0.01580 3.05453 D53 -0.02810 0.00018 0.00179 -0.00935 -0.00777 -0.03587 D54 -0.51364 -0.00008 -0.00124 0.00661 0.00543 -0.50821 D55 -2.67326 -0.00004 -0.00638 0.01139 0.00504 -2.66821 D56 1.59186 -0.00009 -0.00541 0.00847 0.00311 1.59497 D57 2.58368 0.00012 -0.03052 0.02762 -0.00288 2.58080 D58 0.42407 0.00016 -0.03566 0.03241 -0.00327 0.42080 D59 -1.59400 0.00011 -0.03469 0.02948 -0.00521 -1.59921 D60 0.97647 -0.00007 0.00137 -0.00799 -0.00662 0.96984 D61 -1.15148 -0.00002 0.00117 -0.00614 -0.00497 -1.15646 D62 3.09079 0.00001 0.00002 -0.00634 -0.00633 3.08447 D63 3.11979 -0.00008 0.00667 -0.01245 -0.00576 3.11402 D64 0.99183 -0.00003 0.00648 -0.01060 -0.00411 0.98772 D65 -1.04907 0.00000 0.00532 -0.01080 -0.00547 -1.05454 D66 -1.11708 -0.00010 0.00931 -0.01331 -0.00399 -1.12107 D67 3.03816 -0.00005 0.00911 -0.01146 -0.00234 3.03582 D68 0.99725 -0.00002 0.00796 -0.01166 -0.00370 0.99355 Item Value Threshold Converged? Maximum Force 0.003459 0.000450 NO RMS Force 0.000678 0.000300 NO Maximum Displacement 0.562863 0.001800 NO RMS Displacement 0.077201 0.001200 NO Predicted change in Energy=-4.612731D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.057473 0.090674 -0.050560 2 6 0 -0.131548 0.081091 1.457302 3 6 0 1.184139 0.036342 2.236587 4 6 0 1.090358 0.007937 3.651681 5 6 0 2.218540 -0.113671 4.412570 6 6 0 3.539194 -0.106565 3.765555 7 6 0 3.575114 -0.158604 2.299074 8 6 0 2.432590 -0.021389 1.543564 9 6 0 2.468848 0.001586 0.030054 10 6 0 1.200057 -0.613405 -0.582461 11 1 0 1.156711 -1.685340 -0.353298 12 1 0 1.239300 -0.525074 -1.671391 13 1 0 3.367896 -0.513378 -0.322989 14 1 0 2.560025 1.048035 -0.294681 15 1 0 4.544002 -0.288798 1.825255 16 7 0 4.570869 -1.163869 4.449681 17 8 0 4.351310 -1.408393 5.611582 18 8 0 5.489438 -1.520132 3.746058 19 1 0 4.065165 0.822422 4.076087 20 1 0 2.180308 -0.201236 5.493438 21 1 0 0.102198 0.034482 4.098195 22 8 0 -1.165653 0.124530 2.094570 23 1 0 -0.982469 -0.350865 -0.432604 24 1 0 -0.060847 1.145577 -0.367039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509710 0.000000 3 C 2.602997 1.529811 0.000000 4 C 3.876977 2.512709 1.418483 0.000000 5 C 5.014132 3.780801 2.413999 1.366211 0.000000 6 C 5.247632 4.340229 2.811485 2.454154 1.470648 7 C 4.333429 3.808592 2.399723 2.833954 2.511808 8 C 2.958750 2.567634 1.429070 2.499321 2.878460 9 C 2.529176 2.967392 2.553522 3.875108 4.391172 10 C 1.536239 2.533008 2.893002 4.280895 5.122244 11 H 2.172583 2.838690 3.110055 4.348729 5.129436 12 H 2.165147 3.469204 3.948483 5.351764 6.175981 13 H 3.488875 3.971012 3.409166 4.610526 4.889408 14 H 2.797754 3.353951 3.053507 4.337683 4.860493 15 H 4.983598 4.704569 3.400527 3.918104 3.483194 16 N 6.576290 5.711128 4.219980 3.758176 2.576382 17 O 7.331058 6.290678 4.848590 4.059681 2.768148 18 O 6.912106 6.276767 4.820447 4.657875 3.622312 19 H 5.878844 5.002000 3.507419 3.113355 2.097503 20 H 5.985715 4.659912 3.414070 2.150305 1.085083 21 H 4.152207 2.651627 2.153180 1.084684 2.144687 22 O 2.414703 1.215472 2.355732 2.743680 4.108848 23 H 1.093862 2.117167 3.459581 4.594207 5.811921 24 H 1.101358 2.113373 3.091805 4.332390 5.442974 6 7 8 9 10 6 C 0.000000 7 C 1.467844 0.000000 8 C 2.483762 1.376585 0.000000 9 C 3.887326 2.529414 1.514119 0.000000 10 C 4.963234 3.761779 2.527766 1.537277 0.000000 11 H 5.013352 3.900599 2.827487 2.171263 1.097013 12 H 5.918195 4.621138 3.466060 2.164272 1.093211 13 H 4.112303 2.654057 2.144964 1.094584 2.185602 14 H 4.333288 3.035448 2.130505 1.099464 2.166267 15 H 2.192627 1.086369 2.146839 2.759227 4.133332 16 N 1.627966 2.574334 3.784576 5.030893 6.081763 17 O 2.400439 3.624523 4.706808 6.056828 6.994896 18 O 2.408735 2.759014 4.054816 5.024766 6.160927 19 H 1.111797 2.088142 3.129056 4.426328 5.654424 20 H 2.200253 3.485866 3.962007 5.474757 6.168252 21 H 3.455934 3.916027 3.458322 4.706580 4.851144 22 O 4.998118 4.753616 3.643110 4.181739 3.647962 23 H 6.174921 5.317010 3.959346 3.499981 2.203362 24 H 5.621964 4.693533 3.351035 2.804595 2.174926 11 12 13 14 15 11 H 0.000000 12 H 1.757955 0.000000 13 H 2.502749 2.519770 0.000000 14 H 3.073120 2.472714 1.758257 0.000000 15 H 4.262647 4.816992 2.459393 3.196469 0.000000 16 N 5.915827 6.998209 4.964742 5.607583 2.766601 17 O 6.772146 7.969100 6.081718 6.642792 3.953087 18 O 5.966953 6.957194 4.698046 5.612888 2.469719 19 H 5.862373 6.544827 4.649991 4.628170 2.555453 20 H 6.118385 7.233612 5.944630 5.933564 4.364663 21 H 4.887287 5.907133 5.523749 5.134741 5.000039 22 O 3.828976 4.515334 5.177315 4.521290 5.730928 23 H 2.522539 2.549745 4.354779 3.811195 5.970231 24 H 3.081675 2.486522 3.809245 2.623684 5.297944 16 17 18 19 20 16 N 0.000000 17 O 1.207482 0.000000 18 O 1.210693 2.188150 0.000000 19 H 2.083425 2.723263 2.761346 0.000000 20 H 2.780445 2.486853 3.967766 2.570884 0.000000 21 H 4.639893 4.735735 5.618111 4.040600 2.514121 22 O 6.333578 6.719830 7.051423 5.636925 4.780574 23 H 7.438901 8.130175 7.791917 6.869025 6.718893 24 H 7.070157 7.857086 7.404676 6.072048 6.417310 21 22 23 24 21 H 0.000000 22 O 2.372777 0.000000 23 H 4.674734 2.578016 0.000000 24 H 4.604284 2.884900 1.758700 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.402169 -0.260904 0.118701 2 6 0 -2.432070 0.895643 0.095670 3 6 0 -0.956067 0.584615 -0.159277 4 6 0 -0.059609 1.683911 -0.156862 5 6 0 1.283309 1.475460 -0.297045 6 6 0 1.787701 0.118977 -0.558481 7 6 0 0.829097 -0.988976 -0.468579 8 6 0 -0.523148 -0.765148 -0.340836 9 6 0 -1.526436 -1.899011 -0.322844 10 6 0 -2.741014 -1.574829 0.561987 11 1 0 -2.430010 -1.504362 1.611630 12 1 0 -3.465958 -2.390897 0.502003 13 1 0 -1.033290 -2.819737 0.004547 14 1 0 -1.863550 -2.074673 -1.354501 15 1 0 1.223314 -1.999548 -0.528037 16 7 0 3.172669 -0.192227 0.238569 17 8 0 3.845380 0.779377 0.486476 18 8 0 3.414647 -1.364863 0.417873 19 1 0 2.212114 0.105998 -1.586002 20 1 0 2.003383 2.285019 -0.237764 21 1 0 -0.468037 2.675013 0.008800 22 8 0 -2.747069 2.059619 0.248334 23 1 0 -4.245138 0.023650 0.755070 24 1 0 -3.802742 -0.366367 -0.901794 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4738389 0.4242259 0.3437661 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 860.2483320792 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 230 RedAO= T EigKep= 5.33D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572037/Gau-18576.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999976 -0.001390 -0.000853 -0.006737 Ang= -0.79 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -667.096432468 A.U. after 17 cycles NFock= 17 Conv=0.41D-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 0.000506166 -0.000734086 0.000156069 2 6 -0.002447819 0.000871075 0.000119326 3 6 0.001178373 -0.000349599 0.000696658 4 6 0.000171158 -0.000345766 -0.000512678 5 6 0.001507503 -0.000088804 0.000800023 6 6 0.002617494 -0.003420389 0.001428982 7 6 -0.000024127 0.000476657 -0.000974173 8 6 0.000101060 -0.000400024 -0.000125764 9 6 -0.001133054 -0.000369683 -0.000096261 10 6 0.000175952 0.000529026 0.000370093 11 1 0.000090971 -0.000092944 -0.000104501 12 1 0.000080241 -0.000054586 -0.000127873 13 1 0.000030288 0.000023483 0.000003402 14 1 0.000301472 0.000175555 -0.000269532 15 1 0.000433450 0.000222553 0.000329191 16 7 0.001416733 0.004491818 -0.002040658 17 8 -0.001919037 -0.001319555 0.001205215 18 8 -0.002633337 -0.000057102 -0.000395215 19 1 -0.001536583 -0.000197926 -0.000618954 20 1 -0.000170900 0.000403591 0.000547827 21 1 -0.000450719 0.000064060 -0.000172903 22 8 0.001669424 -0.000119550 -0.000167089 23 1 0.000055449 0.000120305 -0.000076287 24 1 -0.000020159 0.000171892 0.000025103 ------------------------------------------------------------------- Cartesian Forces: Max 0.004491818 RMS 0.001080474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004529457 RMS 0.000641648 Search for a local minimum. Step number 12 out of a maximum of 144 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 11 12 DE= -4.40D-04 DEPred=-4.61D-04 R= 9.53D-01 TightC=F SS= 1.41D+00 RLast= 6.44D-01 DXNew= 2.5342D+00 1.9313D+00 Trust test= 9.53D-01 RLast= 6.44D-01 DXMaxT set to 1.93D+00 ITU= 1 1 1 1 1 0 -1 1 1 0 1 0 Eigenvalues --- 0.00111 0.00469 0.00668 0.00744 0.01115 Eigenvalues --- 0.01160 0.01449 0.01569 0.01827 0.01965 Eigenvalues --- 0.02642 0.02779 0.03032 0.03405 0.03538 Eigenvalues --- 0.04414 0.05039 0.05341 0.05621 0.06078 Eigenvalues --- 0.07007 0.07673 0.07918 0.08046 0.09365 Eigenvalues --- 0.09484 0.10602 0.12204 0.13271 0.15359 Eigenvalues --- 0.16006 0.16031 0.18820 0.19794 0.20176 Eigenvalues --- 0.21029 0.22487 0.24326 0.24673 0.24932 Eigenvalues --- 0.26612 0.27873 0.28358 0.28531 0.28960 Eigenvalues --- 0.29405 0.30952 0.31352 0.31843 0.31882 Eigenvalues --- 0.31922 0.31987 0.32010 0.32050 0.32913 Eigenvalues --- 0.33182 0.33470 0.34628 0.35581 0.44236 Eigenvalues --- 0.50238 0.52068 0.54964 0.69073 0.85915 Eigenvalues --- 0.98172 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 RFO step: Lambda=-3.03016755D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.09814 -0.06408 -0.03406 Iteration 1 RMS(Cart)= 0.01246871 RMS(Int)= 0.00024026 Iteration 2 RMS(Cart)= 0.00024768 RMS(Int)= 0.00003895 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00003895 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85294 0.00000 0.00009 -0.00004 0.00005 2.85299 R2 2.90307 -0.00013 0.00012 -0.00043 -0.00030 2.90277 R3 2.06710 -0.00007 0.00001 -0.00002 -0.00001 2.06709 R4 2.08127 0.00016 -0.00009 0.00042 0.00033 2.08160 R5 2.89092 0.00031 -0.00091 -0.00010 -0.00101 2.88991 R6 2.29691 -0.00151 0.00030 -0.00097 -0.00067 2.29624 R7 2.68054 -0.00029 0.00072 0.00019 0.00089 2.68143 R8 2.70055 -0.00019 -0.00059 -0.00061 -0.00122 2.69933 R9 2.58177 0.00006 -0.00025 -0.00043 -0.00068 2.58109 R10 2.04976 0.00034 -0.00009 0.00078 0.00068 2.05044 R11 2.77912 -0.00092 -0.00042 -0.00197 -0.00237 2.77675 R12 2.05051 0.00052 -0.00016 0.00148 0.00132 2.05183 R13 2.77382 0.00056 -0.00028 0.00238 0.00212 2.77595 R14 3.07641 -0.00453 -0.00153 -0.01743 -0.01896 3.05745 R15 2.10099 -0.00106 0.00081 -0.00186 -0.00105 2.09994 R16 2.60137 -0.00020 0.00043 0.00111 0.00154 2.60291 R17 2.05294 0.00022 -0.00003 0.00065 0.00062 2.05356 R18 2.86127 0.00013 0.00008 0.00043 0.00051 2.86178 R19 2.90503 -0.00053 0.00021 -0.00159 -0.00138 2.90365 R20 2.06846 0.00001 -0.00001 0.00022 0.00022 2.06868 R21 2.07769 0.00027 -0.00011 0.00061 0.00049 2.07818 R22 2.07305 0.00006 -0.00004 0.00022 0.00018 2.07323 R23 2.06587 0.00013 -0.00003 0.00041 0.00038 2.06625 R24 2.28181 0.00178 -0.00004 0.00164 0.00160 2.28341 R25 2.28788 -0.00175 -0.00019 -0.00293 -0.00312 2.28476 A1 1.96391 0.00018 -0.00016 0.00097 0.00081 1.96472 A2 1.88050 -0.00001 -0.00014 0.00140 0.00125 1.88176 A3 1.86809 -0.00011 0.00025 -0.00127 -0.00102 1.86707 A4 1.96739 -0.00001 -0.00008 -0.00001 -0.00009 1.96731 A5 1.91984 -0.00005 0.00005 -0.00046 -0.00040 1.91943 A6 1.85842 -0.00001 0.00011 -0.00078 -0.00067 1.85775 A7 2.05642 -0.00023 0.00023 -0.00064 -0.00042 2.05600 A8 2.17144 0.00096 -0.00055 0.00216 0.00161 2.17305 A9 2.05519 -0.00073 0.00033 -0.00145 -0.00113 2.05406 A10 2.03970 -0.00086 0.00038 -0.00263 -0.00224 2.03746 A11 2.10074 0.00005 0.00002 0.00050 0.00052 2.10126 A12 2.14211 0.00082 -0.00044 0.00233 0.00186 2.14397 A13 2.09762 0.00009 0.00028 0.00100 0.00126 2.09888 A14 2.06055 -0.00040 -0.00009 -0.00240 -0.00249 2.05806 A15 2.12375 0.00031 -0.00026 0.00168 0.00142 2.12517 A16 2.08989 -0.00097 -0.00036 -0.00301 -0.00336 2.08653 A17 2.13277 0.00031 0.00005 0.00069 0.00072 2.13349 A18 2.06040 0.00066 0.00029 0.00221 0.00247 2.06287 A19 2.05031 0.00119 0.00007 0.00407 0.00399 2.05430 A20 1.96174 -0.00102 0.00679 -0.00518 0.00157 1.96331 A21 1.88177 -0.00068 -0.00223 -0.00776 -0.01001 1.87177 A22 1.96201 -0.00014 -0.00019 -0.00048 -0.00086 1.96115 A23 1.87244 -0.00045 -0.00324 -0.00355 -0.00685 1.86560 A24 1.69663 0.00104 -0.00212 0.01419 0.01213 1.70876 A25 2.12290 -0.00050 -0.00025 -0.00118 -0.00141 2.12149 A26 2.05084 -0.00024 -0.00021 -0.00235 -0.00257 2.04827 A27 2.10923 0.00074 0.00047 0.00354 0.00400 2.11323 A28 2.05211 -0.00061 0.00015 -0.00175 -0.00162 2.05049 A29 2.10025 -0.00008 0.00026 0.00010 0.00036 2.10060 A30 2.12969 0.00069 -0.00047 0.00190 0.00144 2.13112 A31 1.95244 0.00012 -0.00003 0.00086 0.00082 1.95326 A32 1.91233 -0.00007 0.00015 -0.00113 -0.00098 1.91136 A33 1.88774 0.00005 -0.00031 0.00124 0.00093 1.88867 A34 1.94034 -0.00000 0.00007 -0.00077 -0.00070 1.93964 A35 1.90872 -0.00000 -0.00009 0.00119 0.00110 1.90981 A36 1.85918 -0.00010 0.00021 -0.00143 -0.00122 1.85796 A37 1.93297 -0.00001 -0.00005 0.00068 0.00063 1.93360 A38 1.92108 0.00004 -0.00010 0.00060 0.00050 1.92158 A39 1.91477 0.00009 0.00004 0.00042 0.00046 1.91523 A40 1.91802 0.00001 0.00000 -0.00024 -0.00023 1.91778 A41 1.91233 -0.00008 -0.00005 -0.00075 -0.00080 1.91153 A42 1.86340 -0.00005 0.00016 -0.00075 -0.00060 1.86280 A43 2.00497 -0.00006 0.00155 0.00030 0.00169 2.00666 A44 2.01274 -0.00121 -0.00119 -0.00330 -0.00466 2.00808 A45 2.26218 0.00145 -0.00065 0.00551 0.00470 2.26688 D1 0.49249 -0.00014 0.00048 -0.00352 -0.00303 0.48945 D2 -2.66706 -0.00004 0.00081 0.00093 0.00175 -2.66531 D3 2.67195 -0.00004 0.00017 -0.00185 -0.00168 2.67028 D4 -0.48760 0.00006 0.00050 0.00260 0.00311 -0.48449 D5 -1.61847 -0.00011 0.00035 -0.00269 -0.00234 -1.62082 D6 1.50516 -0.00001 0.00069 0.00175 0.00244 1.50760 D7 -0.96672 0.00001 0.00012 0.00151 0.00163 -0.96509 D8 1.15779 0.00004 0.00003 0.00206 0.00208 1.15987 D9 -3.07989 0.00005 0.00018 0.00174 0.00192 -3.07797 D10 -3.09775 -0.00011 0.00049 -0.00107 -0.00057 -3.09832 D11 -0.97325 -0.00008 0.00040 -0.00052 -0.00012 -0.97337 D12 1.07226 -0.00006 0.00055 -0.00083 -0.00028 1.07198 D13 1.11433 -0.00005 0.00037 0.00023 0.00059 1.11493 D14 -3.04435 -0.00002 0.00027 0.00078 0.00105 -3.04330 D15 -0.99884 -0.00001 0.00042 0.00046 0.00088 -0.99796 D16 -3.12570 -0.00002 0.00103 0.00067 0.00172 -3.12398 D17 -0.02143 0.00016 -0.00048 0.00658 0.00610 -0.01533 D18 0.03264 -0.00013 0.00073 -0.00351 -0.00276 0.02988 D19 3.13690 0.00005 -0.00078 0.00240 0.00162 3.13852 D20 3.07277 0.00026 -0.00256 0.00778 0.00521 3.07798 D21 -0.01577 0.00004 -0.00089 0.00189 0.00099 -0.01478 D22 -0.03053 0.00009 -0.00103 0.00177 0.00075 -0.02978 D23 -3.11907 -0.00013 0.00064 -0.00412 -0.00347 -3.12254 D24 -3.06028 -0.00025 0.00152 -0.01341 -0.01188 -3.07216 D25 0.03102 -0.00011 -0.00003 -0.00781 -0.00785 0.02317 D26 0.04172 -0.00009 -0.00006 -0.00726 -0.00732 0.03440 D27 3.13302 0.00004 -0.00162 -0.00166 -0.00329 3.12974 D28 0.08541 -0.00014 0.00384 -0.00145 0.00238 0.08779 D29 -3.07338 -0.00029 0.00264 -0.00940 -0.00678 -3.08017 D30 -3.11120 0.00006 0.00211 0.00453 0.00665 -3.10455 D31 0.01320 -0.00009 0.00091 -0.00342 -0.00252 0.01068 D32 -0.14796 0.00007 -0.00549 0.00592 0.00043 -0.14753 D33 -2.46540 0.00016 -0.01211 0.00806 -0.00416 -2.46956 D34 1.96835 -0.00025 -0.01168 -0.00219 -0.01385 1.95450 D35 3.01012 0.00021 -0.00434 0.01356 0.00924 3.01936 D36 0.69268 0.00030 -0.01096 0.01569 0.00465 0.69734 D37 -1.15675 -0.00011 -0.01052 0.00545 -0.00504 -1.16180 D38 0.16335 -0.00003 0.00451 -0.01160 -0.00709 0.15626 D39 -3.00070 -0.00005 0.00499 -0.01089 -0.00589 -3.00658 D40 2.48067 -0.00052 0.01448 -0.01584 -0.00142 2.47924 D41 -0.68338 -0.00053 0.01496 -0.01512 -0.00022 -0.68360 D42 -1.95780 0.00041 0.01017 -0.00132 0.00882 -1.94898 D43 1.16134 0.00039 0.01065 -0.00060 0.01002 1.17136 D44 -0.46976 0.00159 0.02833 0.02514 0.05354 -0.41622 D45 2.75050 -0.00071 0.03394 -0.00508 0.02893 2.77943 D46 -2.82975 0.00100 0.02217 0.02481 0.04693 -2.78282 D47 0.39051 -0.00129 0.02779 -0.00542 0.02232 0.41282 D48 1.49704 0.00104 0.02698 0.02189 0.04885 1.54589 D49 -1.56588 -0.00126 0.03259 -0.00833 0.02424 -1.54164 D50 -0.11026 0.00018 -0.00179 0.01247 0.01065 -0.09961 D51 3.08253 0.00006 -0.00022 0.00683 0.00658 3.08911 D52 3.05453 0.00021 -0.00228 0.01181 0.00949 3.06402 D53 -0.03587 0.00009 -0.00071 0.00617 0.00542 -0.03044 D54 -0.50821 -0.00002 0.00050 0.00572 0.00623 -0.50198 D55 -2.66821 -0.00004 0.00032 0.00693 0.00725 -2.66096 D56 1.59497 0.00009 0.00016 0.00855 0.00871 1.60368 D57 2.58080 0.00009 -0.00111 0.01146 0.01036 2.59116 D58 0.42080 0.00006 -0.00129 0.01267 0.01138 0.43218 D59 -1.59921 0.00019 -0.00145 0.01429 0.01284 -1.58636 D60 0.96984 0.00002 -0.00061 -0.00272 -0.00333 0.96651 D61 -1.15646 -0.00004 -0.00046 -0.00375 -0.00421 -1.16067 D62 3.08447 0.00007 -0.00062 -0.00226 -0.00288 3.08159 D63 3.11402 0.00000 -0.00038 -0.00413 -0.00451 3.10951 D64 0.98772 -0.00005 -0.00023 -0.00517 -0.00540 0.98233 D65 -1.05454 0.00006 -0.00039 -0.00367 -0.00406 -1.05861 D66 -1.12107 -0.00012 -0.00014 -0.00561 -0.00574 -1.12681 D67 3.03582 -0.00017 0.00002 -0.00664 -0.00663 3.02919 D68 0.99355 -0.00007 -0.00015 -0.00515 -0.00529 0.98826 Item Value Threshold Converged? Maximum Force 0.004529 0.000450 NO RMS Force 0.000642 0.000300 NO Maximum Displacement 0.076453 0.001800 NO RMS Displacement 0.012489 0.001200 NO Predicted change in Energy=-1.530317D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.056344 0.093204 -0.047395 2 6 0 -0.128197 0.085314 1.460609 3 6 0 1.188216 0.032666 2.237117 4 6 0 1.093733 0.003891 3.652629 5 6 0 2.220248 -0.118375 4.415234 6 6 0 3.538853 -0.108266 3.766932 7 6 0 3.578637 -0.156253 2.299288 8 6 0 2.435057 -0.026178 1.542627 9 6 0 2.469519 -0.006885 0.028751 10 6 0 1.197460 -0.615408 -0.581611 11 1 0 1.150418 -1.687581 -0.353851 12 1 0 1.236074 -0.526371 -1.670710 13 1 0 3.364955 -0.529023 -0.323289 14 1 0 2.568943 1.037988 -0.299503 15 1 0 4.551034 -0.278530 1.829820 16 7 0 4.570048 -1.154292 4.445294 17 8 0 4.321853 -1.444598 5.591669 18 8 0 5.502306 -1.479674 3.747578 19 1 0 4.049360 0.830035 4.073253 20 1 0 2.181205 -0.200007 5.497238 21 1 0 0.104103 0.034913 4.096471 22 8 0 -1.159953 0.131105 2.100840 23 1 0 -0.983580 -0.344030 -0.428942 24 1 0 -0.055874 1.148313 -0.363820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509736 0.000000 3 C 2.602229 1.529275 0.000000 4 C 3.875672 2.510915 1.418953 0.000000 5 C 5.014250 3.779748 2.414973 1.365852 0.000000 6 C 5.245487 4.336342 2.808147 2.450358 1.469393 7 C 4.333848 3.808196 2.398680 2.834065 2.514733 8 C 2.957956 2.566989 1.428423 2.500432 2.882102 9 C 2.528991 2.967633 2.553464 3.876260 4.394974 10 C 1.536080 2.533583 2.892286 4.280547 5.124608 11 H 2.172874 2.840823 3.110272 4.349272 5.133334 12 H 2.165494 3.469950 3.947901 5.351577 6.178493 13 H 3.488347 3.970115 3.407252 4.609812 4.892094 14 H 2.801483 3.358593 3.058026 4.343380 4.866982 15 H 4.988993 4.707855 3.401658 3.918587 3.484620 16 N 6.568409 5.702497 4.209714 3.748929 2.568187 17 O 7.302910 6.261728 4.822344 4.034694 2.749474 18 O 6.911900 6.275506 4.814565 4.652472 3.615356 19 H 5.863401 4.983222 3.491895 3.097607 2.088560 20 H 5.986281 4.659304 3.415926 2.150989 1.085781 21 H 4.147381 2.646559 2.152325 1.085046 2.145502 22 O 2.415431 1.215119 2.354180 2.739221 4.104196 23 H 1.093854 2.118117 3.459259 4.592983 5.812184 24 H 1.101535 2.112756 3.091489 4.331646 5.442848 6 7 8 9 10 6 C 0.000000 7 C 1.468967 0.000000 8 C 2.484479 1.377400 0.000000 9 C 3.889441 2.531362 1.514391 0.000000 10 C 4.964791 3.765689 2.528088 1.536547 0.000000 11 H 5.017939 3.909010 2.829697 2.170519 1.097106 12 H 5.919929 4.624443 3.466019 2.163196 1.093414 13 H 4.115482 2.657542 2.144576 1.094699 2.184543 14 H 4.334803 3.033053 2.131623 1.099725 2.166627 15 H 2.192238 1.086696 2.150237 2.765926 4.144267 16 N 1.617933 2.565992 3.775751 5.023407 6.077377 17 O 2.393436 3.612752 4.686860 6.036905 6.968413 18 O 2.395053 2.747633 4.047527 5.019620 6.166079 19 H 1.111242 2.083577 3.121400 4.422027 5.647158 20 H 2.201268 3.490216 3.966560 5.479486 6.171930 21 H 3.453491 3.916478 3.458208 4.705665 4.847969 22 O 4.991186 4.751441 3.641489 4.181586 3.648318 23 H 6.173601 5.319053 3.959191 3.499577 2.203154 24 H 5.618200 4.690811 3.349434 2.804674 2.174624 11 12 13 14 15 11 H 0.000000 12 H 1.757801 0.000000 13 H 2.499473 2.519461 0.000000 14 H 3.073092 2.470620 1.757760 0.000000 15 H 4.279957 4.827431 2.470912 3.193105 0.000000 16 N 5.916929 6.993938 4.958083 5.596749 2.758265 17 O 6.742866 7.944012 6.061408 6.628864 3.945092 18 O 5.983634 6.961850 4.695100 5.596615 2.454681 19 H 5.860162 6.538159 4.652422 4.621241 2.552172 20 H 6.124593 7.237351 5.948785 5.940132 4.367174 21 H 4.885399 5.903963 5.521364 5.138695 5.001115 22 O 3.830266 4.516393 5.175612 4.526450 5.732070 23 H 2.522839 2.549922 4.353750 3.814073 5.978147 24 H 3.081807 2.486293 3.810139 2.627922 5.298258 16 17 18 19 20 16 N 0.000000 17 O 1.208328 0.000000 18 O 1.209043 2.189834 0.000000 19 H 2.084966 2.748417 2.748067 0.000000 20 H 2.779175 2.477962 3.965925 2.564902 0.000000 21 H 4.634711 4.713171 5.617499 4.024650 2.516284 22 O 6.323102 6.687221 7.049259 5.613899 4.775824 23 H 7.433537 8.099792 7.797417 6.854099 6.719837 24 H 7.058946 7.832977 7.396166 6.053252 6.416735 21 22 23 24 21 H 0.000000 22 O 2.364241 0.000000 23 H 4.669691 2.580050 0.000000 24 H 4.599940 2.885871 1.758399 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.399176 -0.259432 0.116895 2 6 0 -2.428097 0.896191 0.087845 3 6 0 -0.951955 0.581386 -0.158288 4 6 0 -0.056045 1.681737 -0.159092 5 6 0 1.287042 1.475587 -0.297562 6 6 0 1.789072 0.119167 -0.556802 7 6 0 0.832128 -0.991786 -0.467882 8 6 0 -0.520495 -0.768966 -0.333739 9 6 0 -1.524270 -1.902611 -0.307940 10 6 0 -2.741018 -1.571330 0.569986 11 1 0 -2.433647 -1.495753 1.620440 12 1 0 -3.466355 -2.387480 0.512197 13 1 0 -1.031467 -2.819711 0.030349 14 1 0 -1.857477 -2.090199 -1.339045 15 1 0 1.230783 -2.000651 -0.532478 16 7 0 3.167896 -0.191436 0.230648 17 8 0 3.817236 0.783706 0.526469 18 8 0 3.418690 -1.364619 0.380753 19 1 0 2.198016 0.111133 -1.590029 20 1 0 2.005978 2.287659 -0.246684 21 1 0 -0.468475 2.672787 -0.000826 22 8 0 -2.740244 2.061449 0.233626 23 1 0 -4.244295 0.029353 0.748476 24 1 0 -3.796906 -0.371031 -0.904250 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4729638 0.4258900 0.3447703 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 860.9850465081 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 230 RedAO= T EigKep= 5.29D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572037/Gau-18576.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000514 0.000204 -0.000102 Ang= 0.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -667.096630198 A.U. after 14 cycles NFock= 14 Conv=0.41D-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 0.000307511 -0.000229844 0.000038602 2 6 -0.002006615 -0.000021316 -0.000229568 3 6 0.001047027 -0.000193310 0.001105013 4 6 -0.000435188 -0.000118470 -0.000601106 5 6 0.000212374 0.000247496 0.000681229 6 6 0.002647898 -0.002075710 0.001182556 7 6 -0.000847887 0.000111820 -0.000982210 8 6 0.000827128 -0.000128987 0.000240581 9 6 -0.000474993 -0.000098347 0.000010423 10 6 0.000102739 0.000297500 0.000254093 11 1 0.000026722 -0.000032668 -0.000060716 12 1 -0.000016802 -0.000047060 -0.000000818 13 1 0.000001163 0.000033235 0.000009623 14 1 0.000173723 0.000053863 -0.000139455 15 1 0.000031815 0.000096849 0.000233009 16 7 -0.002572115 0.003539696 -0.001678823 17 8 0.000025996 -0.001015831 0.001137155 18 8 0.000996259 -0.001013383 -0.000401974 19 1 -0.000758818 0.000189341 -0.000327024 20 1 -0.000084379 0.000115606 -0.000105640 21 1 -0.000163362 -0.000028157 -0.000157600 22 8 0.000940933 0.000136726 -0.000213288 23 1 0.000031563 0.000084479 0.000024096 24 1 -0.000012690 0.000096473 -0.000018157 ------------------------------------------------------------------- Cartesian Forces: Max 0.003539696 RMS 0.000847038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002361909 RMS 0.000340523 Search for a local minimum. Step number 13 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 DE= -1.98D-04 DEPred=-1.53D-04 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 1.11D-01 DXNew= 3.2481D+00 3.3385D-01 Trust test= 1.29D+00 RLast= 1.11D-01 DXMaxT set to 1.93D+00 ITU= 1 1 1 1 1 1 0 -1 1 1 0 1 0 Eigenvalues --- 0.00110 0.00485 0.00659 0.00720 0.01113 Eigenvalues --- 0.01134 0.01455 0.01567 0.01776 0.01922 Eigenvalues --- 0.02616 0.02769 0.02975 0.03397 0.03524 Eigenvalues --- 0.04402 0.04568 0.05038 0.05614 0.06007 Eigenvalues --- 0.06947 0.07676 0.07925 0.08057 0.09374 Eigenvalues --- 0.09487 0.10604 0.12213 0.12485 0.15236 Eigenvalues --- 0.15989 0.16042 0.18810 0.19448 0.20160 Eigenvalues --- 0.20675 0.22494 0.23327 0.24501 0.24805 Eigenvalues --- 0.26365 0.28263 0.28450 0.28732 0.29402 Eigenvalues --- 0.29828 0.30991 0.31325 0.31879 0.31920 Eigenvalues --- 0.31976 0.31986 0.32007 0.32047 0.32927 Eigenvalues --- 0.33259 0.34066 0.34832 0.35537 0.44615 Eigenvalues --- 0.49885 0.52067 0.54995 0.70797 0.86855 Eigenvalues --- 0.97604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 RFO step: Lambda=-1.68586254D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.45007 -0.12704 -0.85252 0.52950 Iteration 1 RMS(Cart)= 0.01077235 RMS(Int)= 0.00011985 Iteration 2 RMS(Cart)= 0.00009681 RMS(Int)= 0.00009216 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85299 -0.00009 -0.00006 -0.00041 -0.00046 2.85253 R2 2.90277 -0.00010 0.00016 -0.00090 -0.00074 2.90203 R3 2.06709 -0.00007 -0.00034 0.00009 -0.00025 2.06684 R4 2.08160 0.00010 0.00003 0.00034 0.00037 2.08197 R5 2.88991 0.00083 -0.00421 0.00416 -0.00004 2.88987 R6 2.29624 -0.00091 -0.00044 -0.00029 -0.00072 2.29552 R7 2.68143 -0.00056 0.00281 -0.00190 0.00093 2.68237 R8 2.69933 0.00008 -0.00237 0.00140 -0.00095 2.69837 R9 2.58109 0.00036 -0.00218 0.00197 -0.00021 2.58087 R10 2.05044 0.00008 0.00090 -0.00052 0.00038 2.05082 R11 2.77675 0.00035 0.00122 0.00105 0.00224 2.77899 R12 2.05183 -0.00011 0.00068 -0.00051 0.00017 2.05200 R13 2.77595 0.00030 0.00511 -0.00148 0.00360 2.77954 R14 3.05745 -0.00236 -0.02023 -0.00688 -0.02711 3.03034 R15 2.09994 -0.00028 0.00163 -0.00266 -0.00103 2.09892 R16 2.60291 -0.00082 -0.00301 0.00107 -0.00194 2.60097 R17 2.05356 -0.00008 0.00072 -0.00074 -0.00002 2.05354 R18 2.86178 -0.00001 0.00161 -0.00102 0.00058 2.86236 R19 2.90365 -0.00021 -0.00065 -0.00067 -0.00132 2.90234 R20 2.06868 -0.00002 -0.00047 0.00048 0.00000 2.06868 R21 2.07818 0.00011 0.00058 -0.00015 0.00043 2.07861 R22 2.07323 0.00002 0.00002 0.00006 0.00008 2.07331 R23 2.06625 -0.00000 0.00013 -0.00008 0.00004 2.06629 R24 2.28341 0.00132 0.00263 -0.00044 0.00220 2.28561 R25 2.28476 0.00127 0.00195 0.00058 0.00252 2.28729 A1 1.96472 0.00010 0.00061 -0.00050 0.00012 1.96484 A2 1.88176 -0.00008 -0.00095 0.00141 0.00045 1.88221 A3 1.86707 -0.00001 -0.00061 0.00006 -0.00055 1.86651 A4 1.96731 0.00005 0.00005 0.00038 0.00043 1.96774 A5 1.91943 -0.00006 0.00036 -0.00033 0.00003 1.91946 A6 1.85775 -0.00001 0.00048 -0.00105 -0.00056 1.85719 A7 2.05600 -0.00020 0.00101 -0.00194 -0.00094 2.05506 A8 2.17305 0.00045 0.00376 -0.00195 0.00180 2.17485 A9 2.05406 -0.00026 -0.00477 0.00381 -0.00097 2.05309 A10 2.03746 -0.00038 -0.00265 0.00044 -0.00219 2.03527 A11 2.10126 -0.00003 -0.00032 0.00070 0.00035 2.10160 A12 2.14397 0.00042 0.00304 -0.00100 0.00209 2.14606 A13 2.09888 -0.00014 0.00031 0.00004 0.00036 2.09924 A14 2.05806 -0.00014 -0.00140 -0.00132 -0.00272 2.05534 A15 2.12517 0.00028 0.00117 0.00159 0.00276 2.12794 A16 2.08653 -0.00030 -0.00295 0.00103 -0.00197 2.08456 A17 2.13349 0.00005 0.00020 -0.00023 -0.00003 2.13346 A18 2.06287 0.00025 0.00265 -0.00082 0.00183 2.06470 A19 2.05430 0.00009 0.00152 -0.00180 0.00022 2.05452 A20 1.96331 -0.00010 0.00570 -0.00566 0.00025 1.96357 A21 1.87177 -0.00026 -0.00677 -0.00318 -0.01017 1.86160 A22 1.96115 0.00003 -0.00577 0.00339 -0.00187 1.95928 A23 1.86560 -0.00015 -0.00522 -0.00039 -0.00563 1.85997 A24 1.70876 0.00044 0.00993 0.00969 0.01946 1.72822 A25 2.12149 0.00001 0.00062 -0.00029 0.00024 2.12173 A26 2.04827 -0.00023 -0.00173 -0.00204 -0.00375 2.04452 A27 2.11323 0.00022 0.00127 0.00204 0.00332 2.11655 A28 2.05049 -0.00007 -0.00179 0.00042 -0.00130 2.04919 A29 2.10060 -0.00007 0.00146 -0.00056 0.00091 2.10152 A30 2.13112 0.00014 0.00063 -0.00012 0.00058 2.13170 A31 1.95326 0.00011 0.00015 0.00064 0.00075 1.95402 A32 1.91136 -0.00008 -0.00127 -0.00041 -0.00166 1.90970 A33 1.88867 0.00004 0.00267 -0.00089 0.00179 1.89046 A34 1.93964 0.00002 -0.00133 0.00012 -0.00120 1.93844 A35 1.90981 -0.00003 0.00020 0.00156 0.00178 1.91159 A36 1.85796 -0.00006 -0.00035 -0.00114 -0.00149 1.85647 A37 1.93360 0.00009 0.00006 0.00111 0.00117 1.93476 A38 1.92158 0.00000 0.00031 -0.00007 0.00024 1.92182 A39 1.91523 -0.00003 0.00071 -0.00070 0.00001 1.91525 A40 1.91778 0.00000 -0.00097 0.00080 -0.00016 1.91762 A41 1.91153 -0.00005 -0.00009 -0.00038 -0.00047 1.91106 A42 1.86280 -0.00002 -0.00003 -0.00084 -0.00087 1.86193 A43 2.00666 0.00052 0.00486 0.00132 0.00632 2.01298 A44 2.00808 0.00049 -0.01124 0.01136 0.00027 2.00835 A45 2.26688 -0.00098 0.00661 -0.01237 -0.00562 2.26126 D1 0.48945 -0.00003 -0.00176 0.00280 0.00103 0.49049 D2 -2.66531 -0.00011 -0.00126 -0.00544 -0.00669 -2.67200 D3 2.67028 0.00004 -0.00197 0.00397 0.00200 2.67228 D4 -0.48449 -0.00004 -0.00147 -0.00427 -0.00573 -0.49021 D5 -1.62082 -0.00001 -0.00217 0.00347 0.00130 -1.61952 D6 1.50760 -0.00009 -0.00166 -0.00477 -0.00643 1.50117 D7 -0.96509 -0.00006 0.00217 -0.00312 -0.00094 -0.96603 D8 1.15987 0.00000 0.00120 -0.00142 -0.00021 1.15966 D9 -3.07797 -0.00004 0.00177 -0.00290 -0.00112 -3.07909 D10 -3.09832 -0.00007 0.00293 -0.00489 -0.00196 -3.10028 D11 -0.97337 -0.00001 0.00196 -0.00318 -0.00122 -0.97459 D12 1.07198 -0.00004 0.00253 -0.00466 -0.00214 1.06984 D13 1.11493 -0.00005 0.00204 -0.00359 -0.00154 1.11338 D14 -3.04330 0.00002 0.00108 -0.00188 -0.00081 -3.04411 D15 -0.99796 -0.00002 0.00165 -0.00337 -0.00172 -0.99968 D16 -3.12398 -0.00007 -0.00109 -0.00468 -0.00581 -3.12978 D17 -0.01533 0.00003 0.00359 0.00024 0.00382 -0.01151 D18 0.02988 -0.00000 -0.00167 0.00303 0.00135 0.03122 D19 3.13852 0.00010 0.00301 0.00795 0.01098 -3.13369 D20 3.07798 0.00017 0.00497 0.01239 0.01733 3.09531 D21 -0.01478 0.00006 0.00164 0.00532 0.00699 -0.00779 D22 -0.02978 0.00007 0.00020 0.00730 0.00747 -0.02231 D23 -3.12254 -0.00004 -0.00314 0.00023 -0.00287 -3.12541 D24 -3.07216 -0.00010 -0.01634 0.00179 -0.01458 -3.08674 D25 0.02317 -0.00004 -0.00533 -0.00444 -0.00974 0.01343 D26 0.03440 -0.00000 -0.01142 0.00706 -0.00441 0.02999 D27 3.12974 0.00006 -0.00040 0.00083 0.00043 3.13017 D28 0.08779 -0.00013 0.00425 -0.00837 -0.00407 0.08372 D29 -3.08017 -0.00013 -0.00186 -0.00943 -0.01120 -3.09136 D30 -3.10455 -0.00003 0.00765 -0.00111 0.00655 -3.09800 D31 0.01068 -0.00003 0.00154 -0.00217 -0.00058 0.01010 D32 -0.14753 0.00012 0.00191 -0.00373 -0.00182 -0.14935 D33 -2.46956 0.00010 0.00125 -0.00081 0.00056 -2.46900 D34 1.95450 -0.00023 -0.00909 -0.00797 -0.01698 1.93752 D35 3.01936 0.00013 0.00778 -0.00272 0.00505 3.02442 D36 0.69734 0.00011 0.00713 0.00020 0.00743 0.70477 D37 -1.16180 -0.00022 -0.00321 -0.00696 -0.01011 -1.17190 D38 0.15626 -0.00004 -0.01333 0.01840 0.00506 0.16132 D39 -3.00658 -0.00013 -0.00605 0.00283 -0.00327 -3.00985 D40 2.47924 -0.00008 -0.00798 0.01149 0.00362 2.48287 D41 -0.68360 -0.00017 -0.00070 -0.00408 -0.00471 -0.68831 D42 -1.94898 0.00037 -0.00161 0.02407 0.02258 -1.92640 D43 1.17136 0.00028 0.00567 0.00850 0.01425 1.18561 D44 -0.41622 0.00035 0.00277 -0.00082 0.00161 -0.41462 D45 2.77943 -0.00023 -0.01278 -0.00580 -0.01891 2.76052 D46 -2.78282 0.00030 -0.00140 0.00414 0.00291 -2.77991 D47 0.41282 -0.00028 -0.01694 -0.00084 -0.01761 0.39522 D48 1.54589 0.00024 0.00126 -0.00134 0.00009 1.54598 D49 -1.54164 -0.00034 -0.01429 -0.00631 -0.02043 -1.56207 D50 -0.09961 0.00001 0.01793 -0.01978 -0.00182 -0.10143 D51 3.08911 -0.00005 0.00664 -0.01343 -0.00676 3.08235 D52 3.06402 0.00011 0.01047 -0.00358 0.00694 3.07096 D53 -0.03044 0.00005 -0.00082 0.00277 0.00200 -0.02845 D54 -0.50198 0.00002 0.00508 0.00515 0.01022 -0.49177 D55 -2.66096 -0.00001 0.00759 0.00484 0.01242 -2.64854 D56 1.60368 0.00008 0.00721 0.00690 0.01409 1.61777 D57 2.59116 0.00008 0.01660 -0.00136 0.01524 2.60640 D58 0.43218 0.00004 0.01911 -0.00167 0.01745 0.44963 D59 -1.58636 0.00013 0.01873 0.00039 0.01912 -1.56725 D60 0.96651 0.00006 -0.00422 -0.00071 -0.00493 0.96159 D61 -1.16067 -0.00001 -0.00400 -0.00190 -0.00590 -1.16656 D62 3.08159 0.00004 -0.00335 -0.00112 -0.00447 3.07712 D63 3.10951 0.00005 -0.00671 -0.00069 -0.00741 3.10210 D64 0.98233 -0.00002 -0.00649 -0.00188 -0.00837 0.97395 D65 -1.05861 0.00003 -0.00584 -0.00110 -0.00695 -1.06555 D66 -1.12681 -0.00003 -0.00780 -0.00105 -0.00885 -1.13567 D67 3.02919 -0.00010 -0.00758 -0.00224 -0.00982 3.01937 D68 0.98826 -0.00005 -0.00693 -0.00146 -0.00839 0.97986 Item Value Threshold Converged? Maximum Force 0.002362 0.000450 NO RMS Force 0.000341 0.000300 NO Maximum Displacement 0.041795 0.001800 NO RMS Displacement 0.010777 0.001200 NO Predicted change in Energy=-7.429088D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.053853 0.100406 -0.044708 2 6 0 -0.126016 0.082797 1.462958 3 6 0 1.190661 0.017887 2.238045 4 6 0 1.094203 -0.012468 3.653886 5 6 0 2.220210 -0.125021 4.418534 6 6 0 3.539531 -0.107681 3.769153 7 6 0 3.579533 -0.161936 2.299828 8 6 0 2.436673 -0.038224 1.542879 9 6 0 2.471481 -0.016669 0.028737 10 6 0 1.195126 -0.612356 -0.583561 11 1 0 1.141557 -1.685779 -0.363035 12 1 0 1.233800 -0.517132 -1.672155 13 1 0 3.361577 -0.548435 -0.322437 14 1 0 2.584263 1.027059 -0.299600 15 1 0 4.554845 -0.275749 1.834316 16 7 0 4.568958 -1.135989 4.443207 17 8 0 4.328305 -1.431582 5.591066 18 8 0 5.493017 -1.473063 3.737860 19 1 0 4.027243 0.845569 4.064290 20 1 0 2.180298 -0.197283 5.501262 21 1 0 0.102640 0.019497 4.093820 22 8 0 -1.155705 0.137425 2.105096 23 1 0 -0.983937 -0.327277 -0.429752 24 1 0 -0.046341 1.157963 -0.353460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509495 0.000000 3 C 2.601266 1.529252 0.000000 4 C 3.874322 2.509617 1.419448 0.000000 5 C 5.014251 3.779338 2.415559 1.365740 0.000000 6 C 5.244163 4.334865 2.806644 2.449894 1.470580 7 C 4.332109 3.806750 2.396428 2.834198 2.517546 8 C 2.956750 2.566790 1.427918 2.501847 2.885096 9 C 2.529113 2.968817 2.553965 3.877966 4.398317 10 C 1.535688 2.533159 2.891139 4.280889 5.129254 11 H 2.172738 2.840572 3.109744 4.351765 5.144206 12 H 2.165176 3.469575 3.946869 5.351719 6.182496 13 H 3.487591 3.968551 3.404360 4.608621 4.894773 14 H 2.807724 3.368064 3.065974 4.350971 4.870381 15 H 4.991224 4.709238 3.401023 3.918698 3.485889 16 N 6.560521 5.692988 4.196077 3.736208 2.557202 17 O 7.301523 6.259041 4.815446 4.028147 2.743355 18 O 6.895751 6.258547 4.794022 4.635725 3.604414 19 H 5.839048 4.959668 3.473676 3.083404 2.081562 20 H 5.986471 4.658909 3.416762 2.150943 1.085870 21 H 4.142276 2.641539 2.151208 1.085248 2.147191 22 O 2.416011 1.214736 2.353167 2.735563 4.100936 23 H 1.093723 2.118146 3.459069 4.592807 5.814925 24 H 1.101731 2.112274 3.089635 4.327767 5.436472 6 7 8 9 10 6 C 0.000000 7 C 1.470871 0.000000 8 C 2.485441 1.376374 0.000000 9 C 3.890981 2.531153 1.514696 0.000000 10 C 4.969613 3.768581 2.528402 1.535850 0.000000 11 H 5.031466 3.918757 2.832714 2.169818 1.097150 12 H 5.923841 4.626584 3.465935 2.162256 1.093436 13 H 4.119107 2.659541 2.143634 1.094701 2.183067 14 H 4.330696 3.026764 2.133387 1.099952 2.167492 15 H 2.191508 1.086687 2.151280 2.769051 4.152968 16 N 1.603585 2.553785 3.763460 5.013964 6.076622 17 O 2.386261 3.606232 4.680549 6.032352 6.972371 18 O 2.383559 2.729177 4.027150 5.000835 6.155271 19 H 1.110699 2.080586 3.109424 4.410163 5.634621 20 H 2.203575 3.494036 3.969864 5.483242 6.178019 21 H 3.454534 3.916646 3.458084 4.705063 4.844653 22 O 4.987425 4.748686 3.640346 4.182283 3.649309 23 H 6.175824 5.320076 3.959217 3.499515 2.203008 24 H 5.608589 4.682844 3.345493 2.804508 2.174446 11 12 13 14 15 11 H 0.000000 12 H 1.757283 0.000000 13 H 2.494732 2.519952 0.000000 14 H 3.073258 2.468235 1.756964 0.000000 15 H 4.297333 4.835592 2.479885 3.183410 0.000000 16 N 5.928685 6.993134 4.951197 5.577815 2.747095 17 O 6.758054 7.947740 6.056734 6.617140 3.937060 18 O 5.983125 6.951475 4.678032 5.568890 2.436639 19 H 5.859702 6.524346 4.650778 4.599855 2.551177 20 H 6.138776 7.242657 5.952663 5.942407 4.369339 21 H 4.883736 5.900337 5.517839 5.145462 5.001466 22 O 3.833165 4.517279 5.173892 4.534465 5.731877 23 H 2.523431 2.549111 4.352462 3.818799 5.983876 24 H 3.081893 2.486697 3.811386 2.634410 5.292712 16 17 18 19 20 16 N 0.000000 17 O 1.209491 0.000000 18 O 1.210379 2.189211 0.000000 19 H 2.088924 2.758096 2.762445 0.000000 20 H 2.776031 2.479010 3.963749 2.561958 0.000000 21 H 4.626577 4.712072 5.604517 4.010707 2.518839 22 O 6.313487 6.684918 7.033142 5.585952 4.772304 23 H 7.431985 8.104916 7.786703 6.832563 6.723557 24 H 7.040683 7.821806 7.371952 6.017324 6.408773 21 22 23 24 21 H 0.000000 22 O 2.356345 0.000000 23 H 4.665149 2.582810 0.000000 24 H 4.593103 2.883866 1.758081 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.397539 -0.255736 0.104905 2 6 0 -2.424433 0.898090 0.086909 3 6 0 -0.946830 0.579720 -0.145345 4 6 0 -0.051110 1.680861 -0.142844 5 6 0 1.291363 1.476808 -0.289043 6 6 0 1.791373 0.119663 -0.555033 7 6 0 0.833680 -0.992777 -0.461417 8 6 0 -0.517552 -0.770514 -0.322933 9 6 0 -1.522429 -1.903669 -0.300920 10 6 0 -2.746716 -1.568802 0.563846 11 1 0 -2.450032 -1.494697 1.617518 12 1 0 -3.473199 -2.383421 0.498885 13 1 0 -1.032243 -2.818052 0.048350 14 1 0 -1.844712 -2.099989 -1.334112 15 1 0 1.235057 -1.999961 -0.534665 16 7 0 3.161708 -0.191920 0.217356 17 8 0 3.818609 0.778183 0.517770 18 8 0 3.402519 -1.366764 0.380966 19 1 0 2.175215 0.120279 -1.597299 20 1 0 2.009017 2.290592 -0.246095 21 1 0 -0.467289 2.670686 0.014647 22 8 0 -2.734761 2.064567 0.223342 23 1 0 -4.249356 0.033936 0.726778 24 1 0 -3.784187 -0.365692 -0.920875 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4757450 0.4271279 0.3453434 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 861.6439809754 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 230 RedAO= T EigKep= 5.26D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572037/Gau-18576.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000034 0.000201 0.000547 Ang= -0.07 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -667.096700754 A.U. after 13 cycles NFock= 13 Conv=0.74D-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 0.000126535 -0.000111787 0.000011331 2 6 -0.001396040 0.000286331 -0.000473290 3 6 0.000518588 -0.000109305 0.001548182 4 6 -0.000389867 0.000364621 -0.000926629 5 6 -0.000494026 0.000307141 0.000240738 6 6 0.001096441 -0.001646118 0.000647631 7 6 -0.000326938 0.000676514 -0.000284791 8 6 0.000598997 0.000263933 -0.000109963 9 6 -0.000074344 -0.000209204 0.000077223 10 6 0.000020495 0.000058097 -0.000008272 11 1 -0.000005521 -0.000008131 0.000003605 12 1 -0.000051989 -0.000039396 -0.000000219 13 1 0.000055654 0.000014303 -0.000040032 14 1 -0.000018449 -0.000036080 0.000101812 15 1 -0.000186139 -0.000154745 0.000031167 16 7 -0.001812710 0.000545073 -0.001587407 17 8 0.000177952 0.000156685 0.001031801 18 8 0.001631175 -0.000364258 0.000194625 19 1 0.000121684 0.000390077 -0.000066744 20 1 0.000132386 -0.000154781 -0.000230336 21 1 0.000075191 -0.000190093 0.000023850 22 8 0.000271512 -0.000056733 -0.000186119 23 1 -0.000038082 0.000009221 -0.000039210 24 1 -0.000032504 0.000008636 0.000041047 ------------------------------------------------------------------- Cartesian Forces: Max 0.001812710 RMS 0.000559508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001353179 RMS 0.000291938 Search for a local minimum. Step number 14 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 DE= -7.06D-05 DEPred=-7.43D-05 R= 9.50D-01 TightC=F SS= 1.41D+00 RLast= 8.37D-02 DXNew= 3.2481D+00 2.5098D-01 Trust test= 9.50D-01 RLast= 8.37D-02 DXMaxT set to 1.93D+00 ITU= 1 1 1 1 1 1 1 0 -1 1 1 0 1 0 Eigenvalues --- 0.00108 0.00489 0.00665 0.00713 0.01111 Eigenvalues --- 0.01155 0.01456 0.01528 0.01821 0.01900 Eigenvalues --- 0.02573 0.02784 0.02894 0.03383 0.03522 Eigenvalues --- 0.04410 0.04771 0.05035 0.05608 0.05958 Eigenvalues --- 0.06747 0.07706 0.07936 0.08068 0.09388 Eigenvalues --- 0.09489 0.10623 0.12219 0.13584 0.15135 Eigenvalues --- 0.16000 0.16068 0.18173 0.18940 0.20160 Eigenvalues --- 0.20970 0.22495 0.22768 0.24499 0.24858 Eigenvalues --- 0.26571 0.28237 0.28392 0.28737 0.29408 Eigenvalues --- 0.29777 0.31170 0.31293 0.31879 0.31920 Eigenvalues --- 0.31973 0.31984 0.32012 0.32046 0.33121 Eigenvalues --- 0.33271 0.34407 0.35276 0.35686 0.45392 Eigenvalues --- 0.49945 0.52147 0.55028 0.71440 0.87070 Eigenvalues --- 0.97382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 RFO step: Lambda=-7.51603965D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.09699 0.17077 -0.06717 -0.13183 -0.06876 Iteration 1 RMS(Cart)= 0.02195913 RMS(Int)= 0.00061062 Iteration 2 RMS(Cart)= 0.00069039 RMS(Int)= 0.00008745 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00008745 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85253 -0.00007 0.00014 -0.00025 -0.00010 2.85243 R2 2.90203 0.00003 0.00009 -0.00022 -0.00012 2.90191 R3 2.06684 0.00004 -0.00001 0.00000 -0.00001 2.06683 R4 2.08197 -0.00000 -0.00006 0.00011 0.00006 2.08203 R5 2.88987 0.00118 -0.00215 0.00299 0.00084 2.89071 R6 2.29552 -0.00033 0.00037 -0.00082 -0.00045 2.29507 R7 2.68237 -0.00085 0.00180 -0.00217 -0.00044 2.68193 R8 2.69837 0.00043 -0.00163 0.00123 -0.00047 2.69790 R9 2.58087 0.00036 -0.00071 0.00096 0.00024 2.58112 R10 2.05082 -0.00006 0.00003 0.00005 0.00007 2.05090 R11 2.77899 0.00064 -0.00127 0.00193 0.00073 2.77972 R12 2.05200 -0.00022 0.00004 -0.00049 -0.00045 2.05155 R13 2.77954 0.00015 0.00036 0.00083 0.00126 2.78080 R14 3.03034 -0.00037 -0.01085 -0.00110 -0.01195 3.01839 R15 2.09892 0.00037 0.00127 0.00128 0.00255 2.10147 R16 2.60097 -0.00008 0.00110 -0.00146 -0.00037 2.60060 R17 2.05354 -0.00016 0.00009 -0.00045 -0.00035 2.05319 R18 2.86236 -0.00008 0.00037 -0.00029 0.00008 2.86244 R19 2.90234 0.00009 -0.00007 -0.00030 -0.00037 2.90197 R20 2.06868 0.00005 0.00005 0.00005 0.00009 2.06878 R21 2.07861 -0.00007 -0.00006 0.00007 0.00001 2.07862 R22 2.07331 0.00001 -0.00003 0.00006 0.00003 2.07335 R23 2.06629 -0.00000 0.00005 -0.00000 0.00004 2.06634 R24 2.28561 0.00091 0.00056 0.00133 0.00189 2.28750 R25 2.28729 0.00123 -0.00096 0.00242 0.00146 2.28874 A1 1.96484 0.00010 -0.00009 0.00023 0.00013 1.96497 A2 1.88221 -0.00002 0.00008 0.00015 0.00024 1.88245 A3 1.86651 -0.00006 0.00018 -0.00071 -0.00053 1.86598 A4 1.96774 -0.00002 -0.00014 0.00025 0.00011 1.96785 A5 1.91946 0.00001 -0.00001 0.00024 0.00024 1.91970 A6 1.85719 -0.00000 -0.00000 -0.00024 -0.00024 1.85695 A7 2.05506 -0.00015 0.00027 -0.00062 -0.00038 2.05469 A8 2.17485 0.00006 -0.00052 0.00143 0.00092 2.17577 A9 2.05309 0.00009 0.00027 -0.00075 -0.00048 2.05261 A10 2.03527 0.00013 -0.00004 -0.00057 -0.00055 2.03472 A11 2.10160 -0.00008 0.00021 -0.00007 0.00016 2.10176 A12 2.14606 -0.00005 -0.00020 0.00065 0.00038 2.14644 A13 2.09924 -0.00005 0.00094 -0.00072 0.00020 2.09944 A14 2.05534 0.00009 -0.00111 0.00045 -0.00064 2.05470 A15 2.12794 -0.00004 0.00012 0.00020 0.00033 2.12827 A16 2.08456 0.00035 -0.00182 0.00076 -0.00099 2.08357 A17 2.13346 -0.00005 0.00030 0.00019 0.00041 2.13387 A18 2.06470 -0.00030 0.00144 -0.00092 0.00044 2.06514 A19 2.05452 -0.00055 0.00122 -0.00112 -0.00030 2.05422 A20 1.96357 -0.00003 0.01431 -0.00250 0.01162 1.97519 A21 1.86160 0.00010 -0.00821 -0.00183 -0.01028 1.85132 A22 1.95928 0.00079 -0.00080 0.00629 0.00500 1.96428 A23 1.85997 -0.00007 -0.00899 -0.00098 -0.01016 1.84980 A24 1.72822 -0.00025 0.00083 -0.00024 0.00084 1.72906 A25 2.12173 0.00012 -0.00087 0.00019 -0.00056 2.12117 A26 2.04452 -0.00001 -0.00148 0.00019 -0.00135 2.04316 A27 2.11655 -0.00011 0.00236 -0.00040 0.00190 2.11846 A28 2.04919 0.00021 -0.00025 0.00035 0.00008 2.04927 A29 2.10152 -0.00012 0.00073 -0.00065 0.00005 2.10157 A30 2.13170 -0.00010 -0.00052 0.00023 -0.00027 2.13144 A31 1.95402 0.00020 0.00024 0.00035 0.00057 1.95459 A32 1.90970 -0.00007 -0.00011 0.00013 0.00002 1.90972 A33 1.89046 -0.00010 -0.00022 -0.00024 -0.00046 1.89001 A34 1.93844 -0.00003 -0.00017 0.00026 0.00010 1.93854 A35 1.91159 -0.00003 0.00028 0.00000 0.00028 1.91187 A36 1.85647 0.00002 -0.00003 -0.00056 -0.00059 1.85588 A37 1.93476 0.00012 0.00018 0.00005 0.00023 1.93500 A38 1.92182 -0.00000 -0.00005 0.00013 0.00007 1.92189 A39 1.91525 -0.00009 0.00021 -0.00016 0.00006 1.91530 A40 1.91762 -0.00004 -0.00007 -0.00013 -0.00020 1.91742 A41 1.91106 0.00000 -0.00035 0.00055 0.00021 1.91126 A42 1.86193 0.00001 0.00007 -0.00046 -0.00039 1.86154 A43 2.01298 -0.00062 0.00424 -0.00291 0.00129 2.01427 A44 2.00835 0.00135 -0.00366 0.00515 0.00146 2.00981 A45 2.26126 -0.00077 -0.00060 -0.00237 -0.00301 2.25825 D1 0.49049 -0.00004 0.00026 -0.00142 -0.00115 0.48933 D2 -2.67200 0.00002 0.00148 0.00180 0.00328 -2.66872 D3 2.67228 -0.00002 0.00009 -0.00084 -0.00075 2.67153 D4 -0.49021 0.00004 0.00130 0.00238 0.00368 -0.48653 D5 -1.61952 -0.00006 0.00021 -0.00139 -0.00117 -1.62070 D6 1.50117 -0.00001 0.00143 0.00183 0.00326 1.50444 D7 -0.96603 0.00000 0.00060 -0.00064 -0.00003 -0.96606 D8 1.15966 0.00003 0.00060 -0.00068 -0.00008 1.15958 D9 -3.07909 -0.00002 0.00078 -0.00126 -0.00048 -3.07957 D10 -3.10028 -0.00003 0.00066 -0.00119 -0.00053 -3.10081 D11 -0.97459 0.00000 0.00066 -0.00124 -0.00058 -0.97517 D12 1.06984 -0.00004 0.00084 -0.00182 -0.00098 1.06886 D13 1.11338 -0.00001 0.00076 -0.00122 -0.00046 1.11292 D14 -3.04411 0.00002 0.00076 -0.00126 -0.00051 -3.04462 D15 -0.99968 -0.00003 0.00094 -0.00184 -0.00091 -1.00059 D16 -3.12978 0.00004 0.00199 0.00259 0.00459 -3.12519 D17 -0.01151 0.00002 0.00103 0.00281 0.00384 -0.00767 D18 0.03122 -0.00001 0.00087 -0.00043 0.00045 0.03168 D19 -3.13369 -0.00003 -0.00009 -0.00020 -0.00029 -3.13398 D20 3.09531 -0.00002 -0.00215 0.00162 -0.00052 3.09479 D21 -0.00779 0.00003 -0.00088 0.00351 0.00262 -0.00517 D22 -0.02231 -0.00000 -0.00117 0.00139 0.00025 -0.02206 D23 -3.12541 0.00006 0.00011 0.00329 0.00339 -3.12202 D24 -3.08674 0.00004 -0.00151 -0.00050 -0.00200 -3.08874 D25 0.01343 -0.00004 -0.00311 -0.00234 -0.00547 0.00796 D26 0.02999 0.00002 -0.00253 -0.00028 -0.00281 0.02719 D27 3.13017 -0.00006 -0.00413 -0.00212 -0.00628 3.12389 D28 0.08372 -0.00008 0.00808 -0.00178 0.00629 0.09001 D29 -3.09136 -0.00005 0.00249 -0.00066 0.00179 -3.08957 D30 -3.09800 -0.00013 0.00673 -0.00375 0.00299 -3.09502 D31 0.01010 -0.00011 0.00113 -0.00263 -0.00151 0.00859 D32 -0.14935 0.00019 -0.01126 0.00127 -0.01001 -0.15935 D33 -2.46900 -0.00042 -0.02576 -0.00450 -0.03055 -2.49954 D34 1.93752 -0.00017 -0.02918 -0.00214 -0.03116 1.90635 D35 3.02442 0.00017 -0.00588 0.00018 -0.00569 3.01873 D36 0.70477 -0.00045 -0.02038 -0.00559 -0.02623 0.67854 D37 -1.17190 -0.00020 -0.02380 -0.00323 -0.02684 -1.19875 D38 0.16132 -0.00020 0.00777 -0.00025 0.00761 0.16893 D39 -3.00985 -0.00009 0.00828 -0.00123 0.00715 -3.00270 D40 2.48287 0.00005 0.02949 0.00164 0.03098 2.51384 D41 -0.68831 0.00016 0.03000 0.00066 0.03052 -0.65779 D42 -1.92640 0.00007 0.02528 0.00361 0.02881 -1.89759 D43 1.18561 0.00018 0.02579 0.00263 0.02836 1.21397 D44 -0.41462 -0.00037 0.07224 -0.00119 0.07117 -0.34345 D45 2.76052 0.00045 0.07511 0.00258 0.07781 2.83832 D46 -2.77991 -0.00033 0.05803 -0.00336 0.05449 -2.72542 D47 0.39522 0.00049 0.06090 0.00041 0.06113 0.45635 D48 1.54598 -0.00039 0.06808 -0.00425 0.06390 1.60988 D49 -1.56207 0.00043 0.07095 -0.00048 0.07053 -1.49154 D50 -0.10143 0.00004 -0.00095 -0.00033 -0.00133 -0.10276 D51 3.08235 0.00012 0.00066 0.00157 0.00219 3.08454 D52 3.07096 -0.00008 -0.00142 0.00068 -0.00080 3.07016 D53 -0.02845 0.00001 0.00019 0.00258 0.00273 -0.02572 D54 -0.49177 0.00006 0.00368 0.00046 0.00415 -0.48761 D55 -2.64854 0.00001 0.00381 -0.00021 0.00361 -2.64492 D56 1.61777 0.00008 0.00403 0.00052 0.00456 1.62233 D57 2.60640 -0.00002 0.00200 -0.00147 0.00053 2.60693 D58 0.44963 -0.00007 0.00213 -0.00214 -0.00001 0.44962 D59 -1.56725 -0.00000 0.00235 -0.00141 0.00093 -1.56632 D60 0.96159 0.00004 -0.00262 0.00129 -0.00134 0.96025 D61 -1.16656 -0.00001 -0.00263 0.00118 -0.00145 -1.16802 D62 3.07712 -0.00000 -0.00247 0.00149 -0.00098 3.07613 D63 3.10210 0.00007 -0.00272 0.00189 -0.00083 3.10127 D64 0.97395 0.00002 -0.00273 0.00178 -0.00094 0.97301 D65 -1.06555 0.00003 -0.00257 0.00210 -0.00047 -1.06603 D66 -1.13567 0.00006 -0.00269 0.00136 -0.00132 -1.13699 D67 3.01937 0.00001 -0.00270 0.00126 -0.00144 3.01793 D68 0.97986 0.00002 -0.00254 0.00157 -0.00097 0.97890 Item Value Threshold Converged? Maximum Force 0.001353 0.000450 NO RMS Force 0.000292 0.000300 YES Maximum Displacement 0.164475 0.001800 NO RMS Displacement 0.021953 0.001200 NO Predicted change in Energy=-3.684231D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.054205 0.110854 -0.045397 2 6 0 -0.126760 0.094957 1.462216 3 6 0 1.189804 0.018096 2.237286 4 6 0 1.092359 -0.016183 3.652735 5 6 0 2.217009 -0.139887 4.417887 6 6 0 3.536933 -0.122367 3.768867 7 6 0 3.577131 -0.177352 2.298908 8 6 0 2.435232 -0.045522 1.542231 9 6 0 2.470048 -0.027373 0.028001 10 6 0 1.188792 -0.612582 -0.583671 11 1 0 1.126412 -1.685391 -0.362389 12 1 0 1.228107 -0.518862 -1.672396 13 1 0 3.355610 -0.567385 -0.322203 14 1 0 2.592598 1.014736 -0.301993 15 1 0 4.552285 -0.297918 1.835204 16 7 0 4.584395 -1.118887 4.447846 17 8 0 4.317296 -1.462534 5.577385 18 8 0 5.553319 -1.386027 3.772044 19 1 0 4.006477 0.845082 4.052107 20 1 0 2.176098 -0.217038 5.500003 21 1 0 0.100364 0.018948 4.091550 22 8 0 -1.155497 0.155270 2.104917 23 1 0 -0.987827 -0.308954 -0.430534 24 1 0 -0.037907 1.168279 -0.354373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509441 0.000000 3 C 2.601308 1.529699 0.000000 4 C 3.873878 2.509378 1.419214 0.000000 5 C 5.014199 3.779470 2.415602 1.365868 0.000000 6 C 5.243975 4.334802 2.806152 2.449633 1.470964 7 C 4.331909 3.806969 2.396107 2.834240 2.518216 8 C 2.956741 2.567087 1.427670 2.501679 2.885468 9 C 2.529101 2.969065 2.553827 3.877737 4.398612 10 C 1.535624 2.533168 2.890598 4.279268 5.127988 11 H 2.172749 2.840644 3.108729 4.348407 5.140917 12 H 2.165178 3.469615 3.946569 5.350527 6.181675 13 H 3.487616 3.968594 3.403599 4.607196 4.893630 14 H 2.808632 3.369471 3.067419 4.353549 4.873550 15 H 4.992345 4.710300 3.401149 3.918403 3.485505 16 N 6.574048 5.708098 4.207441 3.747328 2.562002 17 O 7.293919 6.253801 4.809339 4.024479 2.739533 18 O 6.946786 6.308083 4.833975 4.668069 3.619523 19 H 5.815305 4.934964 3.451251 3.064858 2.075128 20 H 5.986086 4.658779 3.416634 2.151100 1.085633 21 H 4.140854 2.640220 2.150622 1.085287 2.147535 22 O 2.416333 1.214497 2.353035 2.734593 4.100091 23 H 1.093718 2.118274 3.459234 4.591947 5.814357 24 H 1.101762 2.111850 3.089804 4.328668 5.437868 6 7 8 9 10 6 C 0.000000 7 C 1.471536 0.000000 8 C 2.485469 1.376181 0.000000 9 C 3.891187 2.530838 1.514738 0.000000 10 C 4.969775 3.768668 2.528761 1.535654 0.000000 11 H 5.031991 3.919529 2.833683 2.169513 1.097167 12 H 5.924122 4.626640 3.466270 2.162251 1.093458 13 H 4.119195 2.659214 2.143723 1.094749 2.183005 14 H 4.330897 3.025734 2.133090 1.099957 2.167529 15 H 2.191075 1.086500 2.152080 2.770358 4.154884 16 N 1.597261 2.553234 3.770095 5.019651 6.091193 17 O 2.382384 3.598326 4.672533 6.022265 6.961938 18 O 2.379634 2.745240 4.060971 5.036899 6.214465 19 H 1.112050 2.074468 3.092162 4.394908 5.617346 20 H 2.204011 3.494492 3.969953 5.483172 6.175947 21 H 3.454577 3.916632 3.457571 4.704251 4.841611 22 O 4.986453 4.748267 3.640092 4.182286 3.648807 23 H 6.176021 5.320340 3.959613 3.499492 2.203023 24 H 5.607705 4.681786 3.344673 2.804574 2.174588 11 12 13 14 15 11 H 0.000000 12 H 1.757057 0.000000 13 H 2.494168 2.520247 0.000000 14 H 3.073115 2.468149 1.756616 0.000000 15 H 4.300128 4.837585 2.481743 3.182930 0.000000 16 N 5.951213 7.005859 4.956555 5.574996 2.738781 17 O 6.746283 7.936809 6.044111 6.608974 3.926254 18 O 6.064707 7.007237 4.718364 5.579186 2.436678 19 H 5.846867 6.507659 4.642551 4.581051 2.553237 20 H 6.133966 7.241070 5.950804 5.945914 4.368473 21 H 4.878024 5.897807 5.515580 5.148403 5.001110 22 O 3.831807 4.517092 5.173319 4.536532 5.732094 23 H 2.523733 2.548852 4.352466 3.819440 5.985527 24 H 3.082067 2.487252 3.811761 2.635503 5.292810 16 17 18 19 20 16 N 0.000000 17 O 1.210493 0.000000 18 O 1.211151 2.189260 0.000000 19 H 2.085132 2.783555 2.729287 0.000000 20 H 2.778535 2.478301 3.969634 2.564135 0.000000 21 H 4.639844 4.710097 5.640103 3.992715 2.519544 22 O 6.329230 6.680329 7.082593 5.559979 4.771242 23 H 7.450117 8.097541 7.849098 6.809475 6.722361 24 H 7.046851 7.815032 7.403621 5.989872 6.410510 21 22 23 24 21 H 0.000000 22 O 2.354248 0.000000 23 H 4.662716 2.583047 0.000000 24 H 4.594161 2.885013 1.757944 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.402041 -0.263658 0.095262 2 6 0 -2.432950 0.893362 0.071116 3 6 0 -0.952076 0.576925 -0.145354 4 6 0 -0.059936 1.680669 -0.143200 5 6 0 1.284653 1.479903 -0.274991 6 6 0 1.789769 0.122747 -0.533294 7 6 0 0.835074 -0.992708 -0.434621 8 6 0 -0.517555 -0.773296 -0.307633 9 6 0 -1.518564 -1.909751 -0.277891 10 6 0 -2.750129 -1.569080 0.573827 11 1 0 -2.461286 -1.482008 1.628703 12 1 0 -3.473452 -2.386882 0.513367 13 1 0 -1.027409 -2.817969 0.085952 14 1 0 -1.832425 -2.120417 -1.310856 15 1 0 1.241828 -1.998368 -0.495309 16 7 0 3.170577 -0.185585 0.208017 17 8 0 3.801012 0.786945 0.557345 18 8 0 3.454744 -1.359351 0.299713 19 1 0 2.151793 0.123910 -1.584765 20 1 0 1.999524 2.295717 -0.230197 21 1 0 -0.480918 2.669880 0.005404 22 8 0 -2.746877 2.060017 0.195091 23 1 0 -4.259671 0.029918 0.707227 24 1 0 -3.780527 -0.386240 -0.932163 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4817595 0.4254020 0.3438811 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 861.3099137896 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 230 RedAO= T EigKep= 5.26D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572037/Gau-18576.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000561 -0.000080 -0.001551 Ang= 0.19 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -667.096742521 A.U. after 14 cycles NFock= 14 Conv=0.41D-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 0.000013872 0.000150369 0.000027788 2 6 -0.001025670 -0.000264891 -0.000484504 3 6 0.000485490 0.000106655 0.001250977 4 6 -0.000240418 0.000118875 -0.000803227 5 6 -0.000295764 -0.000131917 0.000191562 6 6 0.000869934 -0.000360362 0.000254223 7 6 0.000194205 0.000011465 0.000407721 8 6 0.000138657 0.000017003 -0.000279197 9 6 0.000106853 0.000034740 0.000045618 10 6 0.000003972 -0.000037330 0.000012528 11 1 -0.000034705 -0.000003084 0.000026242 12 1 -0.000037826 -0.000000940 0.000020791 13 1 0.000030313 -0.000004346 -0.000018542 14 1 -0.000047025 -0.000027744 0.000061876 15 1 0.000067971 -0.000041811 -0.000054315 16 7 -0.001238315 0.000332389 -0.000623178 17 8 0.000077840 0.000089971 0.000484317 18 8 0.000649937 -0.000132673 -0.000248028 19 1 0.000081384 0.000182895 -0.000076670 20 1 0.000110914 -0.000067658 -0.000093044 21 1 0.000129220 -0.000078807 0.000095554 22 8 -0.000003641 0.000125246 -0.000153776 23 1 -0.000036326 -0.000012634 -0.000015263 24 1 -0.000000870 -0.000005413 -0.000029454 ------------------------------------------------------------------- Cartesian Forces: Max 0.001250977 RMS 0.000338900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001131676 RMS 0.000168687 Search for a local minimum. Step number 15 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 DE= -4.18D-05 DEPred=-3.68D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.87D-01 DXNew= 3.2481D+00 5.5985D-01 Trust test= 1.13D+00 RLast= 1.87D-01 DXMaxT set to 1.93D+00 ITU= 1 1 1 1 1 1 1 1 0 -1 1 1 0 1 0 Eigenvalues --- 0.00163 0.00438 0.00670 0.00702 0.01048 Eigenvalues --- 0.01170 0.01431 0.01552 0.01830 0.01886 Eigenvalues --- 0.02546 0.02785 0.02864 0.03395 0.03522 Eigenvalues --- 0.04414 0.04608 0.05034 0.05611 0.05974 Eigenvalues --- 0.06874 0.07796 0.07938 0.08081 0.09390 Eigenvalues --- 0.09492 0.10628 0.12223 0.13307 0.15289 Eigenvalues --- 0.16010 0.16100 0.17525 0.18907 0.20167 Eigenvalues --- 0.21080 0.22478 0.22504 0.24490 0.24830 Eigenvalues --- 0.26390 0.28349 0.28474 0.28795 0.29418 Eigenvalues --- 0.30040 0.31256 0.31319 0.31879 0.31921 Eigenvalues --- 0.31977 0.31999 0.32032 0.32047 0.33096 Eigenvalues --- 0.33283 0.34285 0.35076 0.35468 0.44496 Eigenvalues --- 0.48603 0.52045 0.54790 0.71120 0.84339 Eigenvalues --- 0.97485 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 RFO step: Lambda=-2.35068587D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.14583 0.14724 -0.71098 0.42529 -0.19964 RFO-DIIS coefs: 0.19226 Iteration 1 RMS(Cart)= 0.01122150 RMS(Int)= 0.00023059 Iteration 2 RMS(Cart)= 0.00023116 RMS(Int)= 0.00006909 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00006909 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85243 -0.00006 -0.00027 -0.00001 -0.00028 2.85215 R2 2.90191 0.00005 -0.00013 -0.00009 -0.00022 2.90169 R3 2.06683 0.00004 -0.00018 0.00031 0.00014 2.06696 R4 2.08203 0.00000 0.00002 0.00003 0.00006 2.08209 R5 2.89071 0.00113 0.00024 0.00320 0.00344 2.89415 R6 2.29507 -0.00007 -0.00032 -0.00001 -0.00033 2.29474 R7 2.68193 -0.00053 -0.00009 -0.00122 -0.00127 2.68066 R8 2.69790 0.00040 0.00016 0.00125 0.00145 2.69935 R9 2.58112 0.00029 -0.00008 0.00070 0.00061 2.58173 R10 2.05090 -0.00008 0.00010 -0.00030 -0.00019 2.05070 R11 2.77972 0.00033 0.00283 -0.00092 0.00188 2.78159 R12 2.05155 -0.00009 -0.00039 0.00032 -0.00007 2.05148 R13 2.78080 -0.00029 0.00187 -0.00203 -0.00021 2.78059 R14 3.01839 -0.00068 -0.00390 -0.00239 -0.00629 3.01209 R15 2.10147 0.00017 0.00040 -0.00064 -0.00024 2.10123 R16 2.60060 0.00028 -0.00279 0.00381 0.00103 2.60163 R17 2.05319 0.00009 -0.00015 0.00045 0.00031 2.05349 R18 2.86244 -0.00007 0.00031 -0.00052 -0.00022 2.86222 R19 2.90197 0.00013 -0.00007 0.00004 -0.00003 2.90194 R20 2.06878 0.00003 -0.00024 0.00040 0.00016 2.06893 R21 2.07862 -0.00005 0.00014 -0.00026 -0.00013 2.07849 R22 2.07335 0.00001 -0.00002 0.00008 0.00005 2.07340 R23 2.06634 -0.00002 -0.00013 0.00008 -0.00005 2.06629 R24 2.28750 0.00041 0.00087 0.00012 0.00100 2.28850 R25 2.28874 0.00069 0.00344 -0.00194 0.00151 2.29025 A1 1.96497 0.00005 -0.00006 -0.00033 -0.00038 1.96459 A2 1.88245 -0.00004 -0.00068 0.00087 0.00018 1.88263 A3 1.86598 0.00003 -0.00009 0.00026 0.00017 1.86615 A4 1.96785 0.00000 0.00028 -0.00027 0.00001 1.96785 A5 1.91970 -0.00004 0.00033 -0.00007 0.00026 1.91996 A6 1.85695 0.00000 0.00021 -0.00043 -0.00022 1.85673 A7 2.05469 -0.00012 -0.00000 -0.00075 -0.00074 2.05395 A8 2.17577 -0.00010 0.00142 -0.00127 0.00015 2.17592 A9 2.05261 0.00022 -0.00148 0.00203 0.00055 2.05316 A10 2.03472 0.00023 -0.00064 0.00101 0.00035 2.03507 A11 2.10176 -0.00012 -0.00028 0.00009 -0.00021 2.10156 A12 2.14644 -0.00011 0.00097 -0.00115 -0.00013 2.14631 A13 2.09944 0.00001 -0.00072 0.00057 -0.00014 2.09930 A14 2.05470 0.00014 0.00014 0.00054 0.00069 2.05538 A15 2.12827 -0.00015 0.00067 -0.00123 -0.00056 2.12771 A16 2.08357 0.00013 0.00057 0.00033 0.00085 2.08443 A17 2.13387 0.00005 -0.00034 0.00089 0.00061 2.13448 A18 2.06514 -0.00018 -0.00024 -0.00124 -0.00143 2.06370 A19 2.05422 -0.00013 -0.00179 0.00064 -0.00080 2.05342 A20 1.97519 -0.00002 -0.00365 -0.00181 -0.00529 1.96990 A21 1.85132 0.00011 0.00107 0.00009 0.00119 1.85251 A22 1.96428 0.00009 -0.00092 0.00180 0.00129 1.96557 A23 1.84980 -0.00005 0.00208 -0.00180 0.00036 1.85016 A24 1.72906 0.00002 0.00407 0.00096 0.00485 1.73391 A25 2.12117 -0.00005 0.00120 -0.00109 0.00003 2.12119 A26 2.04316 0.00004 -0.00020 0.00003 -0.00013 2.04303 A27 2.11846 0.00000 -0.00102 0.00108 0.00009 2.11855 A28 2.04927 0.00013 -0.00016 0.00054 0.00041 2.04968 A29 2.10157 -0.00004 0.00028 -0.00067 -0.00038 2.10119 A30 2.13144 -0.00009 -0.00004 0.00001 -0.00002 2.13142 A31 1.95459 0.00011 -0.00008 0.00028 0.00020 1.95479 A32 1.90972 -0.00006 -0.00047 0.00046 -0.00001 1.90971 A33 1.89001 -0.00003 0.00105 -0.00148 -0.00044 1.88957 A34 1.93854 -0.00000 -0.00042 0.00049 0.00008 1.93862 A35 1.91187 -0.00005 0.00010 0.00005 0.00016 1.91203 A36 1.85588 0.00003 -0.00015 0.00013 -0.00002 1.85586 A37 1.93500 0.00013 0.00009 0.00013 0.00022 1.93522 A38 1.92189 -0.00003 -0.00001 -0.00012 -0.00013 1.92176 A39 1.91530 -0.00009 -0.00007 -0.00031 -0.00038 1.91493 A40 1.91742 -0.00001 -0.00024 0.00044 0.00020 1.91762 A41 1.91126 -0.00003 0.00035 -0.00017 0.00018 1.91144 A42 1.86154 0.00003 -0.00013 0.00003 -0.00011 1.86143 A43 2.01427 -0.00006 0.00114 -0.00245 -0.00117 2.01310 A44 2.00981 0.00016 0.00056 0.00124 0.00195 2.01176 A45 2.25825 -0.00012 -0.00208 0.00127 -0.00067 2.25758 D1 0.48933 0.00002 0.00084 0.00028 0.00111 0.49045 D2 -2.66872 -0.00005 -0.00359 0.00175 -0.00185 -2.67057 D3 2.67153 0.00002 0.00065 0.00035 0.00100 2.67252 D4 -0.48653 -0.00005 -0.00378 0.00181 -0.00197 -0.48850 D5 -1.62070 0.00002 0.00053 0.00039 0.00091 -1.61978 D6 1.50444 -0.00005 -0.00390 0.00186 -0.00205 1.50239 D7 -0.96606 -0.00006 -0.00064 -0.00157 -0.00221 -0.96827 D8 1.15958 -0.00000 -0.00089 -0.00100 -0.00189 1.15769 D9 -3.07957 -0.00004 -0.00109 -0.00123 -0.00232 -3.08189 D10 -3.10081 -0.00004 0.00010 -0.00226 -0.00216 -3.10297 D11 -0.97517 0.00001 -0.00015 -0.00170 -0.00185 -0.97701 D12 1.06886 -0.00002 -0.00035 -0.00192 -0.00228 1.06659 D13 1.11292 -0.00002 -0.00057 -0.00150 -0.00207 1.11086 D14 -3.04462 0.00004 -0.00082 -0.00094 -0.00175 -3.04637 D15 -1.00059 -0.00000 -0.00102 -0.00116 -0.00218 -1.00277 D16 -3.12519 0.00000 -0.00327 0.00351 0.00022 -3.12497 D17 -0.00767 -0.00005 -0.00017 0.00101 0.00083 -0.00684 D18 0.03168 0.00007 0.00081 0.00217 0.00297 0.03465 D19 -3.13398 0.00002 0.00391 -0.00033 0.00358 -3.13040 D20 3.09479 -0.00003 0.00599 -0.00302 0.00296 3.09775 D21 -0.00517 0.00001 0.00321 -0.00004 0.00318 -0.00199 D22 -0.02206 0.00002 0.00282 -0.00047 0.00234 -0.01972 D23 -3.12202 0.00006 0.00003 0.00251 0.00256 -3.11946 D24 -3.08874 0.00004 -0.00434 0.00169 -0.00267 -3.09142 D25 0.00796 0.00002 -0.00089 -0.00147 -0.00234 0.00562 D26 0.02719 -0.00001 -0.00105 -0.00095 -0.00202 0.02517 D27 3.12389 -0.00003 0.00241 -0.00410 -0.00169 3.12220 D28 0.09001 -0.00000 -0.00386 0.00189 -0.00194 0.08807 D29 -3.08957 0.00000 -0.00226 0.00113 -0.00108 -3.09066 D30 -3.09502 -0.00003 -0.00096 -0.00118 -0.00214 -3.09715 D31 0.00859 -0.00002 0.00063 -0.00193 -0.00128 0.00731 D32 -0.15935 -0.00002 0.00342 -0.00202 0.00141 -0.15794 D33 -2.49954 -0.00001 0.00959 -0.00349 0.00628 -2.49326 D34 1.90635 -0.00008 0.00619 -0.00387 0.00228 1.90864 D35 3.01873 -0.00004 0.00190 -0.00134 0.00055 3.01928 D36 0.67854 -0.00002 0.00807 -0.00281 0.00542 0.68396 D37 -1.19875 -0.00009 0.00467 -0.00319 0.00142 -1.19733 D38 0.16893 0.00002 -0.00169 0.00047 -0.00126 0.16767 D39 -3.00270 0.00003 -0.00310 0.00155 -0.00162 -3.00432 D40 2.51384 -0.00004 -0.00944 0.00036 -0.00897 2.50488 D41 -0.65779 -0.00003 -0.01085 0.00144 -0.00932 -0.66711 D42 -1.89759 -0.00001 -0.00396 0.00131 -0.00257 -1.90016 D43 1.21397 -0.00000 -0.00537 0.00239 -0.00292 1.21104 D44 -0.34345 -0.00028 -0.04418 -0.00076 -0.04511 -0.38855 D45 2.83832 -0.00000 -0.04549 -0.00215 -0.04780 2.79052 D46 -2.72542 -0.00016 -0.03814 -0.00172 -0.03971 -2.76513 D47 0.45635 0.00011 -0.03945 -0.00311 -0.04241 0.41394 D48 1.60988 -0.00014 -0.04230 -0.00077 -0.04304 1.56683 D49 -1.49154 0.00013 -0.04361 -0.00217 -0.04574 -1.53728 D50 -0.10276 -0.00003 0.00046 0.00091 0.00140 -0.10136 D51 3.08454 -0.00001 -0.00309 0.00414 0.00107 3.08561 D52 3.07016 -0.00004 0.00194 -0.00020 0.00177 3.07193 D53 -0.02572 -0.00002 -0.00161 0.00303 0.00145 -0.02427 D54 -0.48761 0.00004 0.00123 0.00051 0.00172 -0.48589 D55 -2.64492 0.00001 0.00215 -0.00065 0.00149 -2.64343 D56 1.62233 0.00003 0.00201 -0.00024 0.00176 1.62409 D57 2.60693 0.00002 0.00487 -0.00279 0.00208 2.60901 D58 0.44962 -0.00001 0.00579 -0.00395 0.00185 0.45146 D59 -1.56632 0.00001 0.00565 -0.00354 0.00211 -1.56420 D60 0.96025 0.00006 -0.00051 0.00144 0.00094 0.96118 D61 -1.16802 0.00001 -0.00040 0.00121 0.00081 -1.16720 D62 3.07613 0.00001 -0.00030 0.00102 0.00072 3.07686 D63 3.10127 0.00007 -0.00147 0.00260 0.00113 3.10240 D64 0.97301 0.00002 -0.00136 0.00236 0.00100 0.97401 D65 -1.06603 0.00001 -0.00126 0.00218 0.00091 -1.06511 D66 -1.13699 0.00006 -0.00184 0.00309 0.00125 -1.13574 D67 3.01793 0.00002 -0.00173 0.00286 0.00112 3.01906 D68 0.97890 0.00001 -0.00164 0.00267 0.00103 0.97993 Item Value Threshold Converged? Maximum Force 0.001132 0.000450 NO RMS Force 0.000169 0.000300 YES Maximum Displacement 0.080438 0.001800 NO RMS Displacement 0.011224 0.001200 NO Predicted change in Energy=-6.288900D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.053753 0.110496 -0.045732 2 6 0 -0.127872 0.092283 1.461630 3 6 0 1.190114 0.015936 2.237926 4 6 0 1.092798 -0.020897 3.652646 5 6 0 2.218318 -0.140811 4.417702 6 6 0 3.539454 -0.119047 3.769025 7 6 0 3.579462 -0.172252 2.299106 8 6 0 2.436427 -0.043953 1.542550 9 6 0 2.470690 -0.025380 0.028429 10 6 0 1.190041 -0.611904 -0.583220 11 1 0 1.128369 -1.684731 -0.361683 12 1 0 1.229216 -0.518525 -1.671954 13 1 0 3.356966 -0.564085 -0.322235 14 1 0 2.591914 1.017034 -0.300866 15 1 0 4.555190 -0.288218 1.835056 16 7 0 4.578989 -1.119100 4.447167 17 8 0 4.330578 -1.427405 5.591636 18 8 0 5.525240 -1.428593 3.756050 19 1 0 4.007680 0.848481 4.053673 20 1 0 2.178558 -0.218838 5.499761 21 1 0 0.101020 0.008933 4.092090 22 8 0 -1.156925 0.153207 2.103439 23 1 0 -0.986824 -0.309047 -0.432694 24 1 0 -0.037575 1.168373 -0.353272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509294 0.000000 3 C 2.602161 1.531520 0.000000 4 C 3.874254 2.510656 1.418542 0.000000 5 C 5.014749 3.781177 2.415201 1.366194 0.000000 6 C 5.245589 4.337974 2.807469 2.451388 1.471956 7 C 4.333413 3.809944 2.397528 2.835221 2.518362 8 C 2.957616 2.569191 1.428436 2.501675 2.885039 9 C 2.529184 2.969922 2.554106 3.877313 4.398037 10 C 1.535506 2.532625 2.890163 4.278002 5.127231 11 H 2.172574 2.839083 3.107096 4.345624 5.139474 12 H 2.164781 3.469024 3.946434 5.349543 6.181011 13 H 3.487767 3.969520 3.403835 4.606646 4.893126 14 H 2.808285 3.370282 3.068013 4.353723 4.872890 15 H 4.993866 4.713311 3.402726 3.919598 3.486080 16 N 6.569654 5.703983 4.201610 3.740434 2.555521 17 O 7.305301 6.264518 4.815924 4.027552 2.737717 18 O 6.924414 6.287695 4.815048 4.651758 3.609972 19 H 5.817645 4.938959 3.453802 3.068091 2.076784 20 H 5.987000 4.660784 3.416388 2.151717 1.085597 21 H 4.141962 2.641715 2.150373 1.085184 2.147416 22 O 2.416144 1.214323 2.354893 2.737079 4.102989 23 H 1.093790 2.118332 3.460764 4.593241 5.816148 24 H 1.101792 2.111870 3.090249 4.328913 5.437390 6 7 8 9 10 6 C 0.000000 7 C 1.471426 0.000000 8 C 2.485860 1.376723 0.000000 9 C 3.891413 2.531190 1.514623 0.000000 10 C 4.970381 3.769672 2.528823 1.535639 0.000000 11 H 5.032638 3.921128 2.833597 2.169668 1.097196 12 H 5.924613 4.627406 3.466355 2.162349 1.093434 13 H 4.119439 2.659787 2.143677 1.094831 2.183108 14 H 4.330419 3.024815 2.132616 1.099889 2.167582 15 H 2.191021 1.086662 2.152761 2.770944 4.156568 16 N 1.593930 2.551419 3.766074 5.016612 6.086625 17 O 2.378989 3.602823 4.679407 6.031097 6.975446 18 O 2.378744 2.736262 4.044450 5.019407 6.187907 19 H 1.111922 2.074554 3.093706 4.396426 5.618949 20 H 2.203960 3.494122 3.969458 5.482539 6.175299 21 H 3.455948 3.917548 3.457901 4.704238 4.840447 22 O 4.990418 4.751586 3.642204 4.182959 3.648531 23 H 6.178814 5.322820 3.961125 3.499643 2.202980 24 H 5.607667 4.681383 3.344333 2.803949 2.174696 11 12 13 14 15 11 H 0.000000 12 H 1.756991 0.000000 13 H 2.494804 2.520146 0.000000 14 H 3.073304 2.468759 1.756615 0.000000 15 H 4.303372 4.838829 2.483093 3.181242 0.000000 16 N 5.945734 7.001808 4.954652 5.572732 2.741177 17 O 6.764788 7.950110 6.055337 6.612096 3.931931 18 O 6.029412 6.981925 4.699064 5.571719 2.435502 19 H 5.848330 6.509330 4.644066 4.582010 2.552276 20 H 6.132557 7.240480 5.950082 5.945209 4.368438 21 H 4.874427 5.897054 5.515052 5.149650 5.002212 22 O 3.831111 4.516469 5.174322 4.536593 5.735428 23 H 2.524200 2.547642 4.352672 3.818801 5.988075 24 H 3.082158 2.487832 3.811204 2.634362 5.291874 16 17 18 19 20 16 N 0.000000 17 O 1.211020 0.000000 18 O 1.211948 2.190112 0.000000 19 H 2.086290 2.765728 2.752569 0.000000 20 H 2.771371 2.469872 3.962867 2.564377 0.000000 21 H 4.631495 4.711779 5.621527 3.996037 2.519837 22 O 6.325546 6.691677 7.062899 5.564167 4.774815 23 H 7.446308 8.112832 7.823422 6.812667 6.724715 24 H 7.041975 7.820534 7.387535 5.990625 6.410428 21 22 23 24 21 H 0.000000 22 O 2.357535 0.000000 23 H 4.664568 2.583522 0.000000 24 H 4.596168 2.884257 1.757883 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.401500 -0.260120 0.094168 2 6 0 -2.431654 0.896184 0.076097 3 6 0 -0.949486 0.578311 -0.142269 4 6 0 -0.055737 1.679859 -0.134290 5 6 0 1.288466 1.477357 -0.270666 6 6 0 1.792003 0.120203 -0.537570 7 6 0 0.835310 -0.993831 -0.443960 8 6 0 -0.517123 -0.772431 -0.312532 9 6 0 -1.520146 -1.907046 -0.286515 10 6 0 -2.750496 -1.567769 0.567485 11 1 0 -2.460783 -1.484629 1.622470 12 1 0 -3.475036 -2.384301 0.504929 13 1 0 -1.030289 -2.817743 0.073102 14 1 0 -1.834897 -2.112663 -1.320154 15 1 0 1.240014 -1.999997 -0.512362 16 7 0 3.166776 -0.188089 0.207794 17 8 0 3.816042 0.784953 0.521185 18 8 0 3.429941 -1.363434 0.342434 19 1 0 2.153961 0.125997 -1.588914 20 1 0 2.005438 2.291101 -0.222790 21 1 0 -0.473808 2.668929 0.022495 22 8 0 -2.744844 2.062523 0.203164 23 1 0 -4.259560 0.031120 0.706776 24 1 0 -3.779413 -0.377826 -0.934070 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4817817 0.4258609 0.3441769 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 861.4266778906 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 230 RedAO= T EigKep= 5.27D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572037/Gau-18576.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000124 0.000033 0.000721 Ang= -0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -667.096753652 A.U. after 14 cycles NFock= 14 Conv=0.36D-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 -0.000002862 0.000068627 0.000009476 2 6 -0.000490202 -0.000026047 -0.000250329 3 6 0.000307980 -0.000045958 0.000504353 4 6 0.000026939 0.000154970 -0.000364119 5 6 -0.000279943 0.000155240 -0.000076427 6 6 -0.000035012 -0.000317826 0.000209305 7 6 -0.000411909 0.000174453 -0.000284230 8 6 0.000382430 -0.000013310 0.000211549 9 6 0.000169196 0.000069525 0.000033285 10 6 -0.000013486 -0.000049945 -0.000051248 11 1 -0.000010101 0.000007742 0.000024592 12 1 0.000011091 -0.000002468 0.000001397 13 1 -0.000019770 0.000011213 0.000004929 14 1 -0.000056733 0.000005644 -0.000018957 15 1 -0.000156003 -0.000110295 -0.000080468 16 7 -0.000315901 -0.000390898 -0.000496658 17 8 0.000378041 0.000213845 0.000013646 18 8 0.000155270 0.000127909 0.000518411 19 1 0.000117741 0.000148031 0.000044680 20 1 0.000069700 -0.000140722 -0.000081420 21 1 0.000028859 -0.000008945 0.000105218 22 8 0.000133956 0.000005508 0.000015464 23 1 -0.000002339 -0.000014044 0.000011464 24 1 0.000013057 -0.000022250 -0.000003913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000518411 RMS 0.000194687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000456537 RMS 0.000114327 Search for a local minimum. Step number 16 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 DE= -1.11D-05 DEPred=-6.29D-06 R= 1.77D+00 TightC=F SS= 1.41D+00 RLast= 1.11D-01 DXNew= 3.2481D+00 3.3154D-01 Trust test= 1.77D+00 RLast= 1.11D-01 DXMaxT set to 1.93D+00 ITU= 1 1 1 1 1 1 1 1 1 0 -1 1 1 0 1 0 Eigenvalues --- 0.00148 0.00356 0.00663 0.00747 0.01041 Eigenvalues --- 0.01170 0.01428 0.01589 0.01825 0.01927 Eigenvalues --- 0.02579 0.02783 0.02869 0.03389 0.03533 Eigenvalues --- 0.04418 0.05032 0.05059 0.05609 0.05960 Eigenvalues --- 0.06749 0.07613 0.07938 0.08079 0.09406 Eigenvalues --- 0.09496 0.10626 0.12224 0.14240 0.14916 Eigenvalues --- 0.15426 0.16033 0.16329 0.18870 0.20181 Eigenvalues --- 0.20938 0.22166 0.22531 0.24400 0.24833 Eigenvalues --- 0.25942 0.28347 0.28427 0.28761 0.29383 Eigenvalues --- 0.30909 0.31282 0.31591 0.31881 0.31922 Eigenvalues --- 0.31986 0.32012 0.32043 0.32221 0.33078 Eigenvalues --- 0.33315 0.33874 0.35006 0.35696 0.39993 Eigenvalues --- 0.47801 0.51999 0.55045 0.70825 0.87473 Eigenvalues --- 0.97420 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 RFO step: Lambda=-1.97307178D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.20849 0.30464 -0.33974 -0.59456 0.41305 RFO-DIIS coefs: 0.01165 -0.00352 Iteration 1 RMS(Cart)= 0.00699662 RMS(Int)= 0.00002873 Iteration 2 RMS(Cart)= 0.00004275 RMS(Int)= 0.00001440 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85215 -0.00001 -0.00021 0.00022 0.00001 2.85216 R2 2.90169 0.00005 -0.00012 0.00026 0.00013 2.90182 R3 2.06696 0.00000 -0.00001 0.00005 0.00004 2.06700 R4 2.08209 -0.00002 -0.00003 -0.00000 -0.00003 2.08205 R5 2.89415 0.00037 0.00165 0.00034 0.00199 2.89614 R6 2.29474 -0.00011 -0.00016 -0.00013 -0.00029 2.29444 R7 2.68066 -0.00029 -0.00076 -0.00015 -0.00092 2.67974 R8 2.69935 -0.00001 0.00046 -0.00015 0.00031 2.69967 R9 2.58173 -0.00006 0.00053 -0.00034 0.00019 2.58192 R10 2.05070 0.00002 -0.00023 0.00027 0.00004 2.05074 R11 2.78159 0.00008 0.00215 -0.00198 0.00017 2.78176 R12 2.05148 -0.00007 -0.00076 0.00061 -0.00016 2.05133 R13 2.78059 0.00016 0.00030 -0.00002 0.00028 2.78088 R14 3.01209 0.00019 -0.00397 0.00064 -0.00333 3.00876 R15 2.10123 0.00019 0.00146 -0.00069 0.00078 2.10200 R16 2.60163 -0.00046 -0.00094 -0.00007 -0.00101 2.60062 R17 2.05349 -0.00009 -0.00038 0.00026 -0.00013 2.05337 R18 2.86222 0.00001 -0.00014 0.00001 -0.00012 2.86210 R19 2.90194 0.00007 0.00015 -0.00007 0.00008 2.90202 R20 2.06893 -0.00002 -0.00001 -0.00002 -0.00002 2.06891 R21 2.07849 0.00001 -0.00015 0.00017 0.00002 2.07851 R22 2.07340 -0.00000 -0.00003 0.00005 0.00002 2.07342 R23 2.06629 -0.00000 -0.00014 0.00014 0.00000 2.06629 R24 2.28850 -0.00012 0.00087 -0.00036 0.00051 2.28900 R25 2.29025 -0.00021 0.00279 -0.00257 0.00022 2.29047 A1 1.96459 0.00001 -0.00033 0.00025 -0.00008 1.96451 A2 1.88263 -0.00001 -0.00027 0.00026 -0.00001 1.88263 A3 1.86615 0.00001 0.00009 0.00006 0.00015 1.86630 A4 1.96785 0.00001 0.00017 -0.00019 -0.00001 1.96784 A5 1.91996 -0.00002 0.00034 -0.00043 -0.00009 1.91987 A6 1.85673 0.00001 0.00000 0.00006 0.00006 1.85679 A7 2.05395 -0.00004 -0.00036 0.00002 -0.00034 2.05361 A8 2.17592 0.00011 0.00014 0.00055 0.00068 2.17661 A9 2.05316 -0.00008 0.00020 -0.00055 -0.00035 2.05281 A10 2.03507 0.00004 0.00035 -0.00011 0.00024 2.03531 A11 2.10156 -0.00003 -0.00011 -0.00008 -0.00018 2.10137 A12 2.14631 -0.00001 -0.00025 0.00017 -0.00008 2.14623 A13 2.09930 -0.00001 -0.00041 0.00036 -0.00006 2.09925 A14 2.05538 0.00011 0.00040 0.00056 0.00096 2.05634 A15 2.12771 -0.00011 -0.00006 -0.00091 -0.00096 2.12675 A16 2.08443 0.00009 0.00078 -0.00100 -0.00022 2.08421 A17 2.13448 0.00002 0.00003 0.00075 0.00080 2.13528 A18 2.06370 -0.00012 -0.00083 0.00019 -0.00062 2.06309 A19 2.05342 -0.00025 -0.00196 0.00137 -0.00062 2.05280 A20 1.96990 0.00011 0.00385 -0.00105 0.00280 1.97270 A21 1.85251 0.00006 -0.00244 -0.00013 -0.00256 1.84994 A22 1.96557 0.00024 0.00293 0.00023 0.00317 1.96874 A23 1.85016 0.00002 -0.00305 0.00002 -0.00302 1.84715 A24 1.73391 -0.00019 -0.00023 -0.00076 -0.00099 1.73292 A25 2.12119 0.00012 0.00035 -0.00070 -0.00036 2.12084 A26 2.04303 0.00008 -0.00027 0.00087 0.00059 2.04362 A27 2.11855 -0.00020 -0.00013 -0.00014 -0.00028 2.11827 A28 2.04968 0.00006 0.00059 -0.00041 0.00018 2.04986 A29 2.10119 0.00003 -0.00007 -0.00003 -0.00010 2.10109 A30 2.13142 -0.00009 -0.00062 0.00051 -0.00011 2.13130 A31 1.95479 0.00000 0.00012 -0.00042 -0.00029 1.95449 A32 1.90971 -0.00001 0.00013 0.00004 0.00018 1.90989 A33 1.88957 0.00003 -0.00041 0.00050 0.00008 1.88966 A34 1.93862 -0.00001 0.00016 0.00001 0.00017 1.93879 A35 1.91203 -0.00003 0.00003 -0.00031 -0.00028 1.91175 A36 1.85586 0.00002 -0.00007 0.00023 0.00016 1.85602 A37 1.93522 0.00003 0.00011 -0.00022 -0.00011 1.93511 A38 1.92176 -0.00001 -0.00015 0.00003 -0.00012 1.92164 A39 1.91493 -0.00001 -0.00025 0.00032 0.00007 1.91500 A40 1.91762 -0.00001 0.00002 -0.00002 0.00000 1.91762 A41 1.91144 -0.00002 0.00040 -0.00034 0.00006 1.91150 A42 1.86143 0.00001 -0.00013 0.00024 0.00010 1.86153 A43 2.01310 0.00000 0.00068 -0.00113 -0.00036 2.01274 A44 2.01176 0.00041 0.00331 -0.00198 0.00142 2.01318 A45 2.25758 -0.00043 -0.00465 0.00325 -0.00131 2.25627 D1 0.49045 -0.00001 0.00108 -0.00137 -0.00029 0.49016 D2 -2.67057 -0.00001 -0.00062 -0.00008 -0.00070 -2.67127 D3 2.67252 -0.00001 0.00088 -0.00124 -0.00037 2.67216 D4 -0.48850 -0.00001 -0.00082 0.00005 -0.00078 -0.48927 D5 -1.61978 0.00000 0.00079 -0.00102 -0.00023 -1.62001 D6 1.50239 -0.00000 -0.00090 0.00027 -0.00064 1.50175 D7 -0.96827 -0.00001 -0.00135 0.00058 -0.00077 -0.96904 D8 1.15769 -0.00001 -0.00135 0.00043 -0.00092 1.15677 D9 -3.08189 -0.00000 -0.00175 0.00093 -0.00082 -3.08272 D10 -3.10297 -0.00000 -0.00088 0.00019 -0.00069 -3.10366 D11 -0.97701 0.00000 -0.00088 0.00004 -0.00084 -0.97786 D12 1.06659 0.00001 -0.00128 0.00054 -0.00075 1.06584 D13 1.11086 -0.00000 -0.00122 0.00053 -0.00069 1.11016 D14 -3.04637 0.00000 -0.00123 0.00038 -0.00084 -3.04721 D15 -1.00277 0.00000 -0.00162 0.00088 -0.00075 -1.00351 D16 -3.12497 -0.00000 0.00064 0.00079 0.00142 -3.12355 D17 -0.00684 -0.00001 0.00025 0.00006 0.00032 -0.00652 D18 0.03465 -0.00000 0.00222 -0.00042 0.00179 0.03644 D19 -3.13040 -0.00000 0.00184 -0.00114 0.00069 -3.12971 D20 3.09775 -0.00002 0.00126 -0.00145 -0.00018 3.09757 D21 -0.00199 -0.00000 0.00284 -0.00144 0.00139 -0.00060 D22 -0.01972 -0.00002 0.00165 -0.00070 0.00095 -0.01877 D23 -3.11946 0.00000 0.00322 -0.00070 0.00252 -3.11694 D24 -3.09142 0.00003 0.00092 0.00046 0.00139 -3.09003 D25 0.00562 0.00002 -0.00166 0.00221 0.00055 0.00617 D26 0.02517 0.00003 0.00054 -0.00032 0.00022 0.02539 D27 3.12220 0.00002 -0.00204 0.00143 -0.00061 3.12159 D28 0.08807 0.00000 0.00089 0.00179 0.00268 0.09075 D29 -3.09066 0.00002 0.00146 0.00003 0.00149 -3.08916 D30 -3.09715 -0.00001 -0.00073 0.00183 0.00110 -3.09605 D31 0.00731 0.00000 -0.00016 0.00007 -0.00009 0.00721 D32 -0.15794 0.00004 -0.00508 -0.00203 -0.00711 -0.16505 D33 -2.49326 -0.00018 -0.01194 -0.00268 -0.01460 -2.50786 D34 1.90864 -0.00004 -0.01201 -0.00126 -0.01328 1.89536 D35 3.01928 0.00002 -0.00564 -0.00035 -0.00600 3.01328 D36 0.68396 -0.00020 -0.01250 -0.00100 -0.01348 0.67048 D37 -1.19733 -0.00006 -0.01257 0.00042 -0.01217 -1.20950 D38 0.16767 -0.00004 0.00738 0.00107 0.00844 0.17611 D39 -3.00432 -0.00002 0.00503 0.00180 0.00683 -2.99749 D40 2.50488 0.00013 0.01460 0.00116 0.01576 2.52063 D41 -0.66711 0.00015 0.01225 0.00189 0.01414 -0.65297 D42 -1.90016 0.00003 0.01399 0.00038 0.01437 -1.88579 D43 1.21104 0.00004 0.01164 0.00112 0.01275 1.22380 D44 -0.38855 -0.00026 0.00363 0.00200 0.00565 -0.38290 D45 2.79052 0.00024 0.01304 -0.00162 0.01145 2.80197 D46 -2.76513 -0.00025 -0.00047 0.00081 0.00032 -2.76481 D47 0.41394 0.00025 0.00894 -0.00281 0.00612 0.42006 D48 1.56683 -0.00025 0.00210 0.00109 0.00318 1.57001 D49 -1.53728 0.00025 0.01151 -0.00253 0.00898 -1.52830 D50 -0.10136 -0.00001 -0.00523 0.00021 -0.00502 -0.10639 D51 3.08561 -0.00001 -0.00262 -0.00156 -0.00418 3.08144 D52 3.07193 -0.00003 -0.00278 -0.00057 -0.00336 3.06858 D53 -0.02427 -0.00003 -0.00017 -0.00234 -0.00251 -0.02678 D54 -0.48589 -0.00001 0.00159 -0.00296 -0.00137 -0.48725 D55 -2.64343 -0.00000 0.00120 -0.00271 -0.00151 -2.64494 D56 1.62409 -0.00003 0.00144 -0.00328 -0.00184 1.62225 D57 2.60901 -0.00002 -0.00108 -0.00115 -0.00223 2.60678 D58 0.45146 -0.00001 -0.00147 -0.00090 -0.00237 0.44909 D59 -1.56420 -0.00004 -0.00123 -0.00147 -0.00270 -1.56691 D60 0.96118 0.00002 0.00011 0.00147 0.00158 0.96276 D61 -1.16720 0.00002 0.00022 0.00159 0.00181 -1.16540 D62 3.07686 0.00002 0.00014 0.00151 0.00164 3.07850 D63 3.10240 0.00001 0.00049 0.00123 0.00172 3.10412 D64 0.97401 0.00001 0.00060 0.00135 0.00195 0.97596 D65 -1.06511 0.00001 0.00051 0.00127 0.00179 -1.06333 D66 -1.13574 0.00000 0.00052 0.00133 0.00185 -1.13389 D67 3.01906 0.00000 0.00063 0.00145 0.00207 3.02113 D68 0.97993 0.00000 0.00055 0.00137 0.00191 0.98185 Item Value Threshold Converged? Maximum Force 0.000457 0.000450 NO RMS Force 0.000114 0.000300 YES Maximum Displacement 0.033980 0.001800 NO RMS Displacement 0.006991 0.001200 NO Predicted change in Energy=-9.209157D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.054007 0.114967 -0.046776 2 6 0 -0.129070 0.095940 1.460535 3 6 0 1.189389 0.015010 2.237643 4 6 0 1.091896 -0.024326 3.651797 5 6 0 2.217176 -0.148523 4.416698 6 6 0 3.538444 -0.125295 3.768135 7 6 0 3.577884 -0.181700 2.298170 8 6 0 2.435732 -0.047755 1.542234 9 6 0 2.470075 -0.027049 0.028209 10 6 0 1.188217 -0.610526 -0.583930 11 1 0 1.123786 -1.683167 -0.362228 12 1 0 1.227983 -0.517321 -1.672659 13 1 0 3.355432 -0.566634 -0.323383 14 1 0 2.592653 1.015663 -0.299674 15 1 0 4.552624 -0.303142 1.833603 16 7 0 4.585205 -1.111195 4.451725 17 8 0 4.337341 -1.416663 5.597358 18 8 0 5.539529 -1.410611 3.767101 19 1 0 3.999687 0.847726 4.047002 20 1 0 2.177985 -0.229975 5.498443 21 1 0 0.100489 0.005545 4.092133 22 8 0 -1.157715 0.159891 2.102409 23 1 0 -0.987979 -0.301842 -0.434572 24 1 0 -0.034683 1.172940 -0.353742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509299 0.000000 3 C 2.602805 1.532573 0.000000 4 C 3.874524 2.511344 1.418056 0.000000 5 C 5.015007 3.782001 2.414823 1.366292 0.000000 6 C 5.245663 4.338735 2.807161 2.451393 1.472046 7 C 4.333291 3.810541 2.397346 2.834997 2.518092 8 C 2.958079 2.570123 1.428602 2.501340 2.884521 9 C 2.529185 2.970225 2.554119 3.876825 4.397448 10 C 1.535577 2.532622 2.890081 4.277183 5.126254 11 H 2.172554 2.838544 3.106033 4.343405 5.137000 12 H 2.164897 3.469090 3.946559 5.348962 6.180193 13 H 3.487889 3.970280 3.404249 4.606490 4.892731 14 H 2.807137 3.369273 3.067317 4.352926 4.872419 15 H 4.993164 4.713460 3.402325 3.919210 3.485771 16 N 6.577406 5.712161 4.207382 3.744914 2.556467 17 O 7.313417 6.272966 4.821512 4.031963 2.738109 18 O 6.939791 6.302615 4.826527 4.660099 3.612876 19 H 5.807614 4.929668 3.444557 3.061358 2.075219 20 H 5.987506 4.661912 3.416161 2.152204 1.085515 21 H 4.143236 2.643137 2.150564 1.085207 2.146961 22 O 2.416441 1.214168 2.355457 2.737753 4.103772 23 H 1.093810 2.118346 3.461511 4.593616 5.816472 24 H 1.101775 2.111975 3.091024 4.329777 5.438220 6 7 8 9 10 6 C 0.000000 7 C 1.471576 0.000000 8 C 2.485281 1.376187 0.000000 9 C 3.890773 2.530589 1.514556 0.000000 10 C 4.969858 3.768408 2.528553 1.535682 0.000000 11 H 5.031644 3.918510 2.832447 2.169715 1.097206 12 H 5.924032 4.626247 3.466221 2.162432 1.093435 13 H 4.119320 2.658985 2.143738 1.094819 2.183262 14 H 4.329362 3.025417 2.132629 1.099900 2.167425 15 H 2.191485 1.086595 2.152057 2.769962 4.154297 16 N 1.592169 2.552735 3.770447 5.021618 6.094917 17 O 2.377377 3.603685 4.683380 6.035986 6.983921 18 O 2.378315 2.741538 4.054746 5.031412 6.205282 19 H 1.112332 2.072691 3.085725 4.388125 5.610383 20 H 2.203581 3.493393 3.968781 5.481784 6.174117 21 H 3.455665 3.917350 3.458060 4.704410 4.840275 22 O 4.990981 4.751937 3.642771 4.183074 3.648748 23 H 6.179193 5.322539 3.961581 3.499688 2.203049 24 H 5.607363 4.681702 3.344813 2.803511 2.174678 11 12 13 14 15 11 H 0.000000 12 H 1.757067 0.000000 13 H 2.495676 2.519726 0.000000 14 H 3.073299 2.469302 1.756718 0.000000 15 H 4.299195 4.836630 2.480985 3.183018 0.000000 16 N 5.956738 7.009402 4.960902 5.574009 2.740178 17 O 6.776033 7.958019 6.061507 6.613254 3.930919 18 O 6.051813 6.998456 4.713241 5.577593 2.436983 19 H 5.841022 6.500786 4.638507 4.571819 2.555263 20 H 6.129483 7.239459 5.949234 5.944890 4.367529 21 H 4.872393 5.897241 5.515326 5.149678 5.001774 22 O 3.830998 4.516780 5.175018 4.535152 5.735384 23 H 2.524449 2.547504 4.352896 3.817714 5.986894 24 H 3.082121 2.488142 3.810502 2.632595 5.292134 16 17 18 19 20 16 N 0.000000 17 O 1.211289 0.000000 18 O 1.212062 2.189779 0.000000 19 H 2.084228 2.764973 2.747644 0.000000 20 H 2.768912 2.465935 3.961241 2.566460 0.000000 21 H 4.635633 4.715856 5.629769 3.989367 2.519755 22 O 6.333726 6.700436 7.077483 5.554580 4.776185 23 H 7.455960 8.123179 7.841670 6.803148 6.725263 24 H 7.046500 7.825358 7.397833 5.979001 6.411875 21 22 23 24 21 H 0.000000 22 O 2.359217 0.000000 23 H 4.665866 2.584237 0.000000 24 H 4.598574 2.884466 1.757922 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.404437 -0.261458 0.088886 2 6 0 -2.435563 0.895685 0.071994 3 6 0 -0.951408 0.577979 -0.140438 4 6 0 -0.058145 1.679275 -0.129801 5 6 0 1.286710 1.476738 -0.260560 6 6 0 1.790903 0.119762 -0.527628 7 6 0 0.834632 -0.994572 -0.430973 8 6 0 -0.517913 -0.773078 -0.306661 9 6 0 -1.520794 -1.907781 -0.282986 10 6 0 -2.753775 -1.567635 0.566942 11 1 0 -2.466968 -1.481760 1.622512 12 1 0 -3.477507 -2.384876 0.504265 13 1 0 -1.032079 -2.818250 0.078722 14 1 0 -1.832638 -2.113976 -1.317402 15 1 0 1.239637 -2.000969 -0.492807 16 7 0 3.171543 -0.186808 0.203707 17 8 0 3.820863 0.787468 0.514175 18 8 0 3.443461 -1.361459 0.327603 19 1 0 2.143983 0.126066 -1.582416 20 1 0 2.004124 2.289774 -0.209271 21 1 0 -0.475855 2.668702 0.025844 22 8 0 -2.749471 2.062104 0.195008 23 1 0 -4.264846 0.030144 0.698053 24 1 0 -3.778729 -0.381597 -0.940376 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4856763 0.4248796 0.3433502 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 861.2360808139 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 230 RedAO= T EigKep= 5.28D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572037/Gau-18576.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000173 -0.000084 -0.000269 Ang= 0.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -667.096763977 A.U. after 12 cycles NFock= 12 Conv=0.40D-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 -0.000006504 0.000016140 0.000008342 2 6 -0.000074799 0.000042645 -0.000030274 3 6 0.000095198 -0.000004361 -0.000021777 4 6 0.000014585 0.000007384 -0.000065240 5 6 -0.000049972 0.000129296 -0.000006574 6 6 -0.000078653 -0.000355080 0.000002269 7 6 0.000128995 0.000074937 0.000044229 8 6 -0.000124087 0.000017466 0.000026604 9 6 0.000059278 -0.000011720 0.000008263 10 6 -0.000018272 -0.000047166 -0.000049827 11 1 0.000001137 0.000007983 0.000003777 12 1 -0.000000932 0.000002397 0.000004742 13 1 -0.000013822 0.000007614 0.000002602 14 1 -0.000026578 -0.000001913 0.000001310 15 1 -0.000012121 0.000019170 -0.000024338 16 7 -0.000025932 -0.000084392 -0.000022418 17 8 0.000163647 0.000032835 -0.000067760 18 8 -0.000151175 0.000074195 0.000114961 19 1 0.000040771 0.000124800 0.000026332 20 1 0.000010227 -0.000037427 -0.000011175 21 1 0.000000620 0.000025068 0.000024403 22 8 0.000063259 -0.000017820 0.000010815 23 1 0.000004302 -0.000009271 0.000011492 24 1 0.000000830 -0.000012780 0.000009241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000355080 RMS 0.000068100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000202679 RMS 0.000038375 Search for a local minimum. Step number 17 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 DE= -1.03D-05 DEPred=-9.21D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 4.74D-02 DXNew= 3.2481D+00 1.4215D-01 Trust test= 1.12D+00 RLast= 4.74D-02 DXMaxT set to 1.93D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 0 1 0 Eigenvalues --- 0.00139 0.00422 0.00658 0.00731 0.00964 Eigenvalues --- 0.01205 0.01405 0.01573 0.01789 0.01902 Eigenvalues --- 0.02515 0.02724 0.02812 0.03393 0.03533 Eigenvalues --- 0.04421 0.04901 0.05033 0.05611 0.05972 Eigenvalues --- 0.06794 0.07316 0.07937 0.08079 0.09405 Eigenvalues --- 0.09492 0.10636 0.12225 0.13959 0.14672 Eigenvalues --- 0.15460 0.16041 0.16360 0.18890 0.20167 Eigenvalues --- 0.20960 0.22271 0.22522 0.24369 0.24821 Eigenvalues --- 0.26505 0.28349 0.28570 0.28761 0.29395 Eigenvalues --- 0.30658 0.31292 0.31708 0.31880 0.31922 Eigenvalues --- 0.31981 0.32007 0.32044 0.32331 0.33167 Eigenvalues --- 0.33409 0.34260 0.34980 0.35722 0.40279 Eigenvalues --- 0.47680 0.52055 0.55070 0.71807 0.89037 Eigenvalues --- 0.97658 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 RFO step: Lambda=-3.52885803D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.83359 0.43158 -0.05882 -0.26029 -0.06756 RFO-DIIS coefs: 0.12521 -0.06635 0.06264 Iteration 1 RMS(Cart)= 0.00358160 RMS(Int)= 0.00002962 Iteration 2 RMS(Cart)= 0.00002269 RMS(Int)= 0.00002064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85216 -0.00002 -0.00011 0.00006 -0.00005 2.85211 R2 2.90182 0.00002 -0.00004 0.00009 0.00006 2.90188 R3 2.06700 -0.00000 0.00001 0.00000 0.00001 2.06701 R4 2.08205 -0.00002 -0.00001 -0.00002 -0.00004 2.08202 R5 2.89614 0.00000 0.00077 -0.00042 0.00035 2.89649 R6 2.29444 -0.00005 -0.00011 0.00008 -0.00003 2.29441 R7 2.67974 -0.00002 -0.00040 0.00027 -0.00012 2.67962 R8 2.69967 -0.00009 0.00043 -0.00039 0.00005 2.69971 R9 2.58192 -0.00001 0.00016 -0.00016 -0.00000 2.58191 R10 2.05074 0.00001 -0.00006 0.00005 -0.00001 2.05074 R11 2.78176 -0.00000 0.00113 -0.00099 0.00014 2.78190 R12 2.05133 -0.00001 -0.00020 0.00022 0.00002 2.05134 R13 2.78088 0.00002 0.00020 -0.00017 0.00002 2.78089 R14 3.00876 -0.00001 -0.00054 0.00013 -0.00041 3.00835 R15 2.10200 0.00013 0.00049 -0.00027 0.00022 2.10222 R16 2.60062 0.00006 -0.00021 0.00034 0.00013 2.60074 R17 2.05337 -0.00000 0.00001 0.00002 0.00003 2.05340 R18 2.86210 0.00002 -0.00000 0.00000 -0.00000 2.86210 R19 2.90202 0.00004 0.00008 0.00003 0.00011 2.90213 R20 2.06891 -0.00002 -0.00002 -0.00001 -0.00003 2.06888 R21 2.07851 -0.00000 -0.00005 0.00002 -0.00003 2.07848 R22 2.07342 -0.00001 -0.00000 -0.00001 -0.00001 2.07341 R23 2.06629 -0.00000 -0.00005 0.00003 -0.00002 2.06627 R24 2.28900 -0.00011 0.00046 -0.00052 -0.00006 2.28894 R25 2.29047 -0.00020 0.00130 -0.00124 0.00005 2.29052 A1 1.96451 -0.00000 -0.00010 0.00007 -0.00002 1.96449 A2 1.88263 0.00000 -0.00019 0.00012 -0.00007 1.88255 A3 1.86630 -0.00001 -0.00002 0.00007 0.00005 1.86635 A4 1.96784 -0.00000 0.00005 -0.00008 -0.00003 1.96781 A5 1.91987 0.00000 0.00022 -0.00019 0.00003 1.91990 A6 1.85679 0.00000 0.00004 0.00001 0.00005 1.85684 A7 2.05361 0.00000 -0.00006 0.00006 0.00000 2.05361 A8 2.17661 0.00005 0.00029 -0.00021 0.00008 2.17668 A9 2.05281 -0.00005 -0.00023 0.00015 -0.00007 2.05273 A10 2.03531 -0.00004 0.00006 -0.00006 -0.00001 2.03530 A11 2.10137 0.00002 -0.00013 0.00014 0.00000 2.10137 A12 2.14623 0.00001 0.00007 -0.00008 0.00001 2.14624 A13 2.09925 0.00002 -0.00026 0.00027 0.00001 2.09926 A14 2.05634 0.00001 0.00034 -0.00014 0.00020 2.05654 A15 2.12675 -0.00003 -0.00011 -0.00011 -0.00022 2.12653 A16 2.08421 -0.00001 0.00053 -0.00041 0.00011 2.08432 A17 2.13528 0.00001 -0.00000 0.00017 0.00018 2.13546 A18 2.06309 -0.00001 -0.00052 0.00024 -0.00026 2.06282 A19 2.05280 -0.00001 -0.00071 0.00065 0.00004 2.05284 A20 1.97270 0.00011 -0.00115 0.00056 -0.00054 1.97216 A21 1.84994 -0.00003 0.00080 -0.00071 0.00011 1.85005 A22 1.96874 -0.00005 0.00057 -0.00052 0.00017 1.96890 A23 1.84715 -0.00002 0.00036 -0.00041 -0.00001 1.84714 A24 1.73292 -0.00002 0.00016 0.00023 0.00034 1.73325 A25 2.12084 -0.00001 0.00031 -0.00025 0.00004 2.12088 A26 2.04362 0.00003 0.00011 0.00009 0.00020 2.04382 A27 2.11827 -0.00002 -0.00039 0.00014 -0.00024 2.11804 A28 2.04986 -0.00000 0.00021 -0.00014 0.00008 2.04994 A29 2.10109 -0.00000 -0.00011 0.00001 -0.00010 2.10099 A30 2.13130 0.00001 -0.00011 0.00014 0.00002 2.13133 A31 1.95449 -0.00000 0.00007 -0.00014 -0.00007 1.95442 A32 1.90989 0.00000 0.00005 -0.00003 0.00002 1.90991 A33 1.88966 0.00000 -0.00012 0.00013 0.00002 1.88967 A34 1.93879 -0.00001 0.00004 -0.00003 0.00001 1.93880 A35 1.91175 -0.00001 -0.00008 -0.00001 -0.00010 1.91166 A36 1.85602 0.00001 0.00003 0.00010 0.00014 1.85616 A37 1.93511 -0.00002 -0.00002 -0.00002 -0.00004 1.93507 A38 1.92164 0.00001 -0.00003 0.00003 -0.00000 1.92164 A39 1.91500 0.00000 -0.00012 0.00008 -0.00004 1.91496 A40 1.91762 -0.00000 -0.00004 0.00006 0.00002 1.91764 A41 1.91150 0.00001 0.00024 -0.00023 0.00001 1.91151 A42 1.86153 -0.00000 -0.00003 0.00009 0.00006 1.86159 A43 2.01274 0.00018 -0.00057 0.00076 0.00023 2.01297 A44 2.01318 -0.00010 0.00057 -0.00054 0.00008 2.01326 A45 2.25627 -0.00008 -0.00021 -0.00015 -0.00031 2.25596 D1 0.49016 -0.00001 0.00024 -0.00064 -0.00040 0.48976 D2 -2.67127 0.00001 0.00001 -0.00013 -0.00012 -2.67139 D3 2.67216 -0.00001 0.00010 -0.00060 -0.00051 2.67165 D4 -0.48927 0.00000 -0.00013 -0.00009 -0.00023 -0.48950 D5 -1.62001 -0.00001 0.00004 -0.00050 -0.00046 -1.62048 D6 1.50175 0.00001 -0.00019 0.00001 -0.00018 1.50156 D7 -0.96904 0.00001 -0.00050 0.00048 -0.00003 -0.96907 D8 1.15677 0.00000 -0.00059 0.00056 -0.00003 1.15674 D9 -3.08272 0.00001 -0.00071 0.00073 0.00002 -3.08270 D10 -3.10366 0.00001 -0.00022 0.00032 0.00010 -3.10356 D11 -0.97786 0.00000 -0.00030 0.00041 0.00010 -0.97775 D12 1.06584 0.00001 -0.00043 0.00058 0.00015 1.06599 D13 1.11016 0.00001 -0.00045 0.00049 0.00004 1.11021 D14 -3.04721 -0.00001 -0.00053 0.00057 0.00004 -3.04717 D15 -1.00351 0.00000 -0.00066 0.00074 0.00009 -1.00343 D16 -3.12355 0.00001 0.00039 0.00013 0.00052 -3.12304 D17 -0.00652 0.00001 0.00024 0.00020 0.00044 -0.00608 D18 0.03644 -0.00001 0.00059 -0.00034 0.00026 0.03669 D19 -3.12971 -0.00000 0.00044 -0.00026 0.00018 -3.12953 D20 3.09757 -0.00002 0.00015 -0.00060 -0.00046 3.09711 D21 -0.00060 -0.00001 0.00103 -0.00129 -0.00025 -0.00084 D22 -0.01877 -0.00003 0.00030 -0.00068 -0.00038 -0.01915 D23 -3.11694 -0.00002 0.00119 -0.00136 -0.00017 -3.11711 D24 -3.09003 0.00000 -0.00066 0.00050 -0.00017 -3.09020 D25 0.00617 0.00000 -0.00053 0.00050 -0.00003 0.00614 D26 0.02539 0.00000 -0.00081 0.00057 -0.00025 0.02514 D27 3.12159 0.00000 -0.00069 0.00058 -0.00011 3.12148 D28 0.09075 0.00001 -0.00053 0.00020 -0.00033 0.09042 D29 -3.08916 0.00002 0.00061 0.00014 0.00077 -3.08840 D30 -3.09605 -0.00000 -0.00144 0.00090 -0.00054 -3.09659 D31 0.00721 0.00002 -0.00030 0.00085 0.00055 0.00777 D32 -0.16505 0.00003 0.00130 0.00027 0.00158 -0.16347 D33 -2.50786 0.00000 0.00209 -0.00026 0.00189 -2.50597 D34 1.89536 -0.00001 0.00209 -0.00039 0.00167 1.89703 D35 3.01328 0.00002 0.00020 0.00033 0.00052 3.01380 D36 0.67048 -0.00001 0.00098 -0.00020 0.00083 0.67131 D37 -1.20950 -0.00003 0.00098 -0.00034 0.00061 -1.20888 D38 0.17611 -0.00006 -0.00190 -0.00035 -0.00227 0.17384 D39 -2.99749 -0.00005 -0.00098 -0.00095 -0.00196 -2.99944 D40 2.52063 0.00004 -0.00356 0.00064 -0.00289 2.51775 D41 -0.65297 0.00005 -0.00265 0.00005 -0.00257 -0.65554 D42 -1.88579 -0.00001 -0.00292 0.00047 -0.00242 -1.88821 D43 1.22380 0.00001 -0.00201 -0.00012 -0.00211 1.22168 D44 -0.38290 -0.00005 -0.01515 0.00105 -0.01415 -0.39705 D45 2.80197 0.00003 -0.01344 -0.00044 -0.01392 2.78805 D46 -2.76481 -0.00009 -0.01387 0.00002 -0.01381 -2.77862 D47 0.42006 -0.00001 -0.01216 -0.00146 -0.01358 0.40647 D48 1.57001 -0.00005 -0.01459 0.00055 -0.01404 1.55598 D49 -1.52830 0.00003 -0.01288 -0.00094 -0.01381 -1.54211 D50 -0.10639 0.00004 0.00156 0.00001 0.00158 -0.10481 D51 3.08144 0.00004 0.00143 0.00001 0.00144 3.08288 D52 3.06858 0.00002 0.00061 0.00063 0.00125 3.06983 D53 -0.02678 0.00003 0.00048 0.00063 0.00111 -0.02567 D54 -0.48725 -0.00001 0.00032 -0.00070 -0.00038 -0.48764 D55 -2.64494 -0.00001 0.00018 -0.00053 -0.00036 -2.64530 D56 1.62225 -0.00002 0.00018 -0.00071 -0.00054 1.62171 D57 2.60678 -0.00001 0.00046 -0.00070 -0.00023 2.60654 D58 0.44909 -0.00001 0.00033 -0.00054 -0.00021 0.44888 D59 -1.56691 -0.00002 0.00032 -0.00071 -0.00039 -1.56730 D60 0.96276 0.00000 0.00029 0.00016 0.00045 0.96321 D61 -1.16540 0.00000 0.00037 0.00010 0.00047 -1.16493 D62 3.07850 0.00000 0.00028 0.00010 0.00038 3.07888 D63 3.10412 -0.00000 0.00043 -0.00000 0.00043 3.10455 D64 0.97596 0.00000 0.00052 -0.00007 0.00045 0.97640 D65 -1.06333 -0.00000 0.00043 -0.00007 0.00036 -1.06297 D66 -1.13389 0.00000 0.00045 0.00010 0.00054 -1.13335 D67 3.02113 0.00000 0.00053 0.00003 0.00056 3.02169 D68 0.98185 0.00000 0.00044 0.00003 0.00047 0.98232 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.026102 0.001800 NO RMS Displacement 0.003582 0.001200 NO Predicted change in Energy=-9.738607D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.053908 0.114040 -0.046970 2 6 0 -0.129095 0.095506 1.460316 3 6 0 1.189487 0.015409 2.237666 4 6 0 1.091846 -0.024127 3.651739 5 6 0 2.217058 -0.148159 4.416765 6 6 0 3.538525 -0.124977 3.768442 7 6 0 3.578259 -0.179541 2.298405 8 6 0 2.435973 -0.046518 1.542386 9 6 0 2.470323 -0.025771 0.028361 10 6 0 1.189002 -0.610637 -0.583723 11 1 0 1.125451 -1.683235 -0.361596 12 1 0 1.228781 -0.517775 -1.672471 13 1 0 3.356224 -0.564435 -0.323233 14 1 0 2.591646 1.017069 -0.299532 15 1 0 4.553144 -0.299150 1.833632 16 7 0 4.583638 -1.112873 4.451166 17 8 0 4.343255 -1.407663 5.601147 18 8 0 5.530312 -1.424424 3.761308 19 1 0 4.000543 0.847416 4.048675 20 1 0 2.177908 -0.230469 5.498456 21 1 0 0.100464 0.005242 4.092154 22 8 0 -1.157780 0.158952 2.102141 23 1 0 -0.987482 -0.303804 -0.434628 24 1 0 -0.035501 1.171882 -0.354374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509274 0.000000 3 C 2.602945 1.532758 0.000000 4 C 3.874571 2.511443 1.417992 0.000000 5 C 5.015074 3.782115 2.414773 1.366290 0.000000 6 C 5.245958 4.339066 2.807305 2.451536 1.472119 7 C 4.333545 3.810842 2.397483 2.835122 2.518194 8 C 2.958267 2.570307 1.428627 2.501310 2.884495 9 C 2.529223 2.970215 2.554068 3.876734 4.397409 10 C 1.535607 2.532610 2.890012 4.276982 5.125980 11 H 2.172574 2.838515 3.105745 4.342883 5.136224 12 H 2.164886 3.469047 3.946517 5.348799 6.179975 13 H 3.487930 3.970392 3.404287 4.606490 4.892705 14 H 2.806815 3.368794 3.067042 4.352705 4.872528 15 H 4.993228 4.713649 3.402408 3.919406 3.486069 16 N 6.576122 5.710973 4.206288 3.743936 2.555887 17 O 7.317913 6.277572 4.825390 4.035594 2.740407 18 O 6.932054 6.295526 4.820515 4.655407 3.610558 19 H 5.809538 4.931418 3.445871 3.062297 2.075447 20 H 5.987608 4.662092 3.416166 2.152318 1.085525 21 H 4.143431 2.643372 2.150628 1.085203 2.146829 22 O 2.416450 1.214149 2.355554 2.737808 4.103820 23 H 1.093815 2.118275 3.461538 4.593498 5.816297 24 H 1.101756 2.111977 3.091391 4.330161 5.438777 6 7 8 9 10 6 C 0.000000 7 C 1.471586 0.000000 8 C 2.485378 1.376255 0.000000 9 C 3.890899 2.530665 1.514556 0.000000 10 C 4.969654 3.768429 2.528538 1.535741 0.000000 11 H 5.030736 3.918286 2.832217 2.169777 1.097199 12 H 5.923912 4.626262 3.466222 2.162481 1.093424 13 H 4.119243 2.659028 2.143743 1.094805 2.183309 14 H 4.330042 3.025650 2.132631 1.099886 2.167395 15 H 2.191639 1.086610 2.151990 2.769816 4.154285 16 N 1.591953 2.552700 3.769692 5.020865 6.093103 17 O 2.377327 3.605774 4.686575 6.039324 6.988360 18 O 2.378199 2.738673 4.049343 5.025401 6.195847 19 H 1.112447 2.072778 3.086824 4.389413 5.611577 20 H 2.203488 3.493409 3.968744 5.481728 6.173765 21 H 3.455721 3.917492 3.458121 4.704424 4.840253 22 O 4.991238 4.752175 3.642884 4.183039 3.648770 23 H 6.179200 5.322678 3.961669 3.499725 2.203057 24 H 5.608308 4.682184 3.345203 2.803572 2.174715 11 12 13 14 15 11 H 0.000000 12 H 1.757090 0.000000 13 H 2.495903 2.519649 0.000000 14 H 3.073308 2.469434 1.756785 0.000000 15 H 4.299278 4.836522 2.480939 3.182813 0.000000 16 N 5.953742 7.007720 4.960062 5.574390 2.741270 17 O 6.781188 7.962246 6.064944 6.615548 3.932814 18 O 6.038884 6.989359 4.706349 5.575578 2.436603 19 H 5.841304 6.502147 4.639186 4.573913 2.554682 20 H 6.128492 7.239170 5.949120 5.945099 4.367769 21 H 4.872109 5.897249 5.515446 5.149436 5.001994 22 O 3.831031 4.516782 5.175129 4.534600 5.735557 23 H 2.524411 2.547520 4.352943 3.817475 5.986949 24 H 3.082135 2.488117 3.810455 2.632277 5.292162 16 17 18 19 20 16 N 0.000000 17 O 1.211256 0.000000 18 O 1.212089 2.189610 0.000000 19 H 2.084402 2.759167 2.753912 0.000000 20 H 2.768210 2.466791 3.960028 2.566262 0.000000 21 H 4.634427 4.719601 5.624647 3.990209 2.519726 22 O 6.332404 6.705126 7.070396 5.556193 4.776340 23 H 7.454056 8.128090 7.832197 6.804829 6.725070 24 H 7.046259 7.829163 7.393100 5.981787 6.412597 21 22 23 24 21 H 0.000000 22 O 2.359440 0.000000 23 H 4.665929 2.584249 0.000000 24 H 4.599038 2.884442 1.757941 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.404184 -0.260685 0.089780 2 6 0 -2.435093 0.896255 0.073591 3 6 0 -0.950980 0.578460 -0.140330 4 6 0 -0.057452 1.679444 -0.128355 5 6 0 1.287314 1.476739 -0.259748 6 6 0 1.791291 0.119932 -0.528482 7 6 0 0.834491 -0.994214 -0.434799 8 6 0 -0.517947 -0.772462 -0.309048 9 6 0 -1.521226 -1.906837 -0.286543 10 6 0 -2.753272 -1.567714 0.565253 11 1 0 -2.465330 -1.483432 1.620635 12 1 0 -3.477250 -2.384687 0.502098 13 1 0 -1.032537 -2.818156 0.073009 14 1 0 -1.834262 -2.110880 -1.321011 15 1 0 1.238780 -2.000724 -0.499688 16 7 0 3.170532 -0.187733 0.204560 17 8 0 3.826730 0.785367 0.503928 18 8 0 3.435108 -1.362740 0.340643 19 1 0 2.145766 0.127750 -1.582913 20 1 0 2.005166 2.289298 -0.206816 21 1 0 -0.474627 2.668823 0.028997 22 8 0 -2.748541 2.062575 0.198517 23 1 0 -4.263822 0.030235 0.700369 24 1 0 -3.779638 -0.379225 -0.939224 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4854165 0.4250007 0.3434494 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 861.2632187425 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 230 RedAO= T EigKep= 5.27D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572037/Gau-18576.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000147 -0.000009 0.000218 Ang= -0.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -667.096764805 A.U. after 12 cycles NFock= 12 Conv=0.56D-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 0.000003301 -0.000003406 0.000005370 2 6 -0.000012519 0.000021041 0.000024163 3 6 0.000034534 -0.000024976 -0.000056872 4 6 -0.000003605 0.000041395 -0.000028555 5 6 0.000031738 0.000046426 -0.000013406 6 6 -0.000104025 -0.000182386 -0.000018814 7 6 -0.000006296 0.000053938 -0.000053976 8 6 -0.000034832 0.000022835 0.000073370 9 6 0.000033106 0.000011979 0.000005382 10 6 -0.000015425 -0.000021315 -0.000023009 11 1 0.000003062 0.000004057 0.000000658 12 1 0.000003897 0.000000014 -0.000001065 13 1 -0.000010396 0.000008410 0.000002021 14 1 -0.000016034 0.000002355 -0.000012059 15 1 -0.000051563 -0.000017158 -0.000009059 16 7 0.000158973 -0.000120652 -0.000024225 17 8 0.000014071 0.000070539 -0.000066371 18 8 -0.000100271 0.000060830 0.000140366 19 1 0.000013654 0.000052749 0.000029281 20 1 0.000008720 -0.000033031 -0.000001230 21 1 -0.000012227 0.000024116 0.000006282 22 8 0.000056735 -0.000009612 0.000009776 23 1 0.000004696 -0.000003168 0.000007371 24 1 0.000000706 -0.000004980 0.000004601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182386 RMS 0.000048377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000174239 RMS 0.000029976 Search for a local minimum. Step number 18 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 DE= -8.29D-07 DEPred=-9.74D-07 R= 8.51D-01 Trust test= 8.51D-01 RLast= 3.49D-02 DXMaxT set to 1.93D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 0 1 0 Eigenvalues --- 0.00111 0.00404 0.00657 0.00732 0.01057 Eigenvalues --- 0.01218 0.01423 0.01633 0.01773 0.01963 Eigenvalues --- 0.02598 0.02785 0.02902 0.03400 0.03527 Eigenvalues --- 0.04421 0.04776 0.05033 0.05613 0.06003 Eigenvalues --- 0.07010 0.07653 0.07949 0.08087 0.09403 Eigenvalues --- 0.09493 0.10634 0.12225 0.14390 0.14644 Eigenvalues --- 0.15681 0.16043 0.16482 0.18891 0.20181 Eigenvalues --- 0.20949 0.22307 0.22525 0.24374 0.24828 Eigenvalues --- 0.26986 0.28342 0.28552 0.28772 0.29399 Eigenvalues --- 0.30603 0.31289 0.31769 0.31881 0.31924 Eigenvalues --- 0.31976 0.32007 0.32045 0.32508 0.33197 Eigenvalues --- 0.33578 0.34460 0.34938 0.35621 0.42527 Eigenvalues --- 0.47617 0.52031 0.55086 0.71849 0.87912 Eigenvalues --- 0.97669 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.36012469D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.81014 -0.38188 -0.60823 0.12926 0.03967 RFO-DIIS coefs: 0.07272 -0.07212 0.02552 -0.01509 Iteration 1 RMS(Cart)= 0.00172967 RMS(Int)= 0.00000496 Iteration 2 RMS(Cart)= 0.00000307 RMS(Int)= 0.00000461 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000461 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85211 -0.00001 0.00003 -0.00005 -0.00002 2.85209 R2 2.90188 0.00000 0.00013 -0.00005 0.00008 2.90196 R3 2.06701 -0.00001 0.00001 -0.00003 -0.00002 2.06700 R4 2.08202 -0.00001 -0.00004 0.00001 -0.00003 2.08199 R5 2.89649 -0.00007 0.00053 -0.00025 0.00028 2.89677 R6 2.29441 -0.00004 -0.00010 -0.00002 -0.00012 2.29429 R7 2.67962 -0.00003 -0.00027 0.00002 -0.00026 2.67936 R8 2.69971 -0.00008 -0.00007 -0.00008 -0.00015 2.69956 R9 2.58191 -0.00000 -0.00003 0.00015 0.00012 2.58204 R10 2.05074 0.00001 0.00007 -0.00002 0.00005 2.05078 R11 2.78190 -0.00004 -0.00042 0.00019 -0.00023 2.78167 R12 2.05134 0.00000 0.00006 -0.00006 -0.00000 2.05134 R13 2.78089 0.00005 0.00008 -0.00008 0.00001 2.78090 R14 3.00835 0.00006 -0.00053 -0.00010 -0.00064 3.00772 R15 2.10222 0.00006 0.00030 0.00017 0.00047 2.10269 R16 2.60074 -0.00003 -0.00028 0.00036 0.00008 2.60082 R17 2.05340 -0.00004 -0.00004 -0.00007 -0.00012 2.05328 R18 2.86210 0.00002 -0.00003 0.00004 0.00001 2.86211 R19 2.90213 0.00001 0.00008 0.00003 0.00010 2.90223 R20 2.06888 -0.00001 -0.00003 -0.00002 -0.00006 2.06882 R21 2.07848 0.00001 0.00003 -0.00002 0.00001 2.07849 R22 2.07341 -0.00000 -0.00000 -0.00002 -0.00002 2.07339 R23 2.06627 0.00000 0.00002 -0.00002 -0.00001 2.06627 R24 2.28894 -0.00008 -0.00009 0.00009 -0.00000 2.28894 R25 2.29052 -0.00017 -0.00053 0.00030 -0.00022 2.29029 A1 1.96449 -0.00000 0.00006 0.00006 0.00011 1.96461 A2 1.88255 0.00000 0.00001 -0.00009 -0.00007 1.88248 A3 1.86635 -0.00000 0.00005 -0.00006 -0.00001 1.86634 A4 1.96781 0.00000 -0.00005 0.00004 -0.00002 1.96779 A5 1.91990 0.00000 -0.00011 0.00006 -0.00005 1.91985 A6 1.85684 0.00000 0.00005 -0.00002 0.00004 1.85687 A7 2.05361 0.00000 -0.00004 0.00004 -0.00001 2.05361 A8 2.17668 0.00004 0.00028 -0.00003 0.00025 2.17693 A9 2.05273 -0.00004 -0.00022 -0.00001 -0.00024 2.05250 A10 2.03530 -0.00004 -0.00001 -0.00017 -0.00018 2.03511 A11 2.10137 0.00003 -0.00001 0.00011 0.00010 2.10147 A12 2.14624 0.00002 0.00001 0.00007 0.00007 2.14631 A13 2.09926 -0.00000 0.00008 -0.00012 -0.00004 2.09921 A14 2.05654 -0.00000 0.00037 -0.00023 0.00013 2.05667 A15 2.12653 0.00000 -0.00046 0.00034 -0.00012 2.12642 A16 2.08432 0.00001 -0.00025 0.00010 -0.00015 2.08417 A17 2.13546 0.00000 0.00041 -0.00013 0.00028 2.13574 A18 2.06282 -0.00001 -0.00016 0.00003 -0.00013 2.06269 A19 2.05284 -0.00003 0.00018 -0.00001 0.00015 2.05299 A20 1.97216 -0.00002 0.00100 -0.00018 0.00081 1.97296 A21 1.85005 -0.00001 -0.00112 -0.00026 -0.00137 1.84868 A22 1.96890 0.00010 0.00113 0.00043 0.00155 1.97045 A23 1.84714 -0.00000 -0.00111 -0.00002 -0.00114 1.84600 A24 1.73325 -0.00004 -0.00064 -0.00002 -0.00066 1.73260 A25 2.12088 0.00001 -0.00022 -0.00009 -0.00030 2.12058 A26 2.04382 0.00003 0.00041 -0.00006 0.00035 2.04418 A27 2.11804 -0.00003 -0.00020 0.00014 -0.00006 2.11797 A28 2.04994 0.00000 0.00001 0.00006 0.00007 2.05001 A29 2.10099 -0.00000 -0.00009 -0.00011 -0.00019 2.10080 A30 2.13133 0.00000 0.00008 0.00004 0.00011 2.13144 A31 1.95442 -0.00001 -0.00020 0.00004 -0.00016 1.95426 A32 1.90991 0.00001 0.00007 0.00003 0.00010 1.91001 A33 1.88967 0.00001 0.00013 -0.00001 0.00012 1.88979 A34 1.93880 -0.00000 0.00006 0.00001 0.00008 1.93888 A35 1.91166 -0.00000 -0.00018 -0.00002 -0.00020 1.91146 A36 1.85616 0.00000 0.00014 -0.00007 0.00008 1.85623 A37 1.93507 -0.00002 -0.00010 -0.00001 -0.00011 1.93496 A38 1.92164 0.00001 -0.00001 0.00009 0.00008 1.92172 A39 1.91496 0.00001 0.00008 -0.00008 -0.00000 1.91496 A40 1.91764 -0.00000 0.00000 -0.00001 -0.00001 1.91764 A41 1.91151 0.00001 -0.00006 0.00007 0.00001 1.91151 A42 1.86159 -0.00000 0.00009 -0.00005 0.00004 1.86163 A43 2.01297 -0.00007 0.00008 -0.00048 -0.00042 2.01255 A44 2.01326 0.00007 0.00023 0.00010 0.00031 2.01356 A45 2.25596 -0.00000 -0.00032 0.00041 0.00007 2.25603 D1 0.48976 -0.00001 -0.00078 -0.00010 -0.00088 0.48887 D2 -2.67139 0.00000 0.00000 -0.00065 -0.00065 -2.67204 D3 2.67165 -0.00001 -0.00080 -0.00008 -0.00088 2.67077 D4 -0.48950 0.00000 -0.00002 -0.00063 -0.00064 -0.49014 D5 -1.62048 -0.00000 -0.00071 -0.00017 -0.00088 -1.62136 D6 1.50156 0.00000 0.00008 -0.00072 -0.00064 1.50092 D7 -0.96907 0.00001 0.00011 0.00022 0.00033 -0.96874 D8 1.15674 0.00000 0.00005 0.00025 0.00030 1.15704 D9 -3.08270 0.00001 0.00020 0.00019 0.00040 -3.08230 D10 -3.10356 0.00001 0.00009 0.00026 0.00036 -3.10320 D11 -0.97775 -0.00000 0.00003 0.00030 0.00033 -0.97743 D12 1.06599 0.00001 0.00018 0.00024 0.00042 1.06641 D13 1.11021 0.00000 0.00013 0.00022 0.00035 1.11056 D14 -3.04717 -0.00001 0.00007 0.00026 0.00032 -3.04685 D15 -1.00343 0.00000 0.00022 0.00020 0.00042 -1.00301 D16 -3.12304 -0.00000 0.00097 -0.00014 0.00082 -3.12221 D17 -0.00608 0.00001 0.00046 -0.00009 0.00037 -0.00571 D18 0.03669 -0.00001 0.00023 0.00036 0.00060 0.03729 D19 -3.12953 -0.00000 -0.00027 0.00042 0.00015 -3.12939 D20 3.09711 -0.00001 -0.00088 -0.00045 -0.00133 3.09578 D21 -0.00084 -0.00001 -0.00035 -0.00033 -0.00069 -0.00153 D22 -0.01915 -0.00002 -0.00036 -0.00051 -0.00086 -0.02002 D23 -3.11711 -0.00002 0.00017 -0.00039 -0.00022 -3.11733 D24 -3.09020 0.00001 0.00077 0.00033 0.00111 -3.08909 D25 0.00614 0.00001 0.00059 0.00025 0.00084 0.00698 D26 0.02514 0.00001 0.00023 0.00039 0.00062 0.02576 D27 3.12148 0.00001 0.00005 0.00030 0.00035 3.12183 D28 0.09042 0.00000 0.00097 0.00023 0.00121 0.09163 D29 -3.08840 0.00000 0.00101 0.00009 0.00110 -3.08730 D30 -3.09659 0.00000 0.00045 0.00010 0.00055 -3.09605 D31 0.00777 0.00000 0.00048 -0.00004 0.00044 0.00820 D32 -0.16347 0.00002 -0.00146 0.00011 -0.00135 -0.16483 D33 -2.50597 -0.00007 -0.00453 -0.00036 -0.00489 -2.51086 D34 1.89703 -0.00001 -0.00363 -0.00011 -0.00374 1.89329 D35 3.01380 0.00002 -0.00150 0.00025 -0.00126 3.01254 D36 0.67131 -0.00007 -0.00457 -0.00022 -0.00480 0.66651 D37 -1.20888 -0.00001 -0.00367 0.00003 -0.00364 -1.21252 D38 0.17384 -0.00002 0.00138 -0.00024 0.00114 0.17498 D39 -2.99944 -0.00001 0.00099 -0.00033 0.00067 -2.99878 D40 2.51775 0.00002 0.00439 -0.00004 0.00435 2.52210 D41 -0.65554 0.00003 0.00400 -0.00013 0.00388 -0.65166 D42 -1.88821 0.00001 0.00354 0.00011 0.00365 -1.88457 D43 1.22168 0.00002 0.00316 0.00002 0.00318 1.22486 D44 -0.39705 -0.00001 -0.00092 0.00051 -0.00039 -0.39744 D45 2.78805 0.00006 0.00068 -0.00006 0.00063 2.78868 D46 -2.77862 -0.00004 -0.00338 0.00026 -0.00313 -2.78175 D47 0.40647 0.00002 -0.00178 -0.00031 -0.00210 0.40437 D48 1.55598 -0.00005 -0.00216 0.00014 -0.00203 1.55395 D49 -1.54211 0.00002 -0.00057 -0.00043 -0.00100 -1.54311 D50 -0.10481 0.00001 -0.00074 -0.00001 -0.00075 -0.10556 D51 3.08288 0.00001 -0.00055 0.00008 -0.00047 3.08241 D52 3.06983 -0.00000 -0.00035 0.00008 -0.00027 3.06955 D53 -0.02567 -0.00000 -0.00016 0.00017 0.00001 -0.02566 D54 -0.48764 -0.00001 -0.00122 -0.00018 -0.00140 -0.48903 D55 -2.64530 -0.00001 -0.00121 -0.00025 -0.00146 -2.64675 D56 1.62171 -0.00002 -0.00149 -0.00018 -0.00167 1.62004 D57 2.60654 -0.00002 -0.00141 -0.00027 -0.00168 2.60486 D58 0.44888 -0.00001 -0.00140 -0.00034 -0.00174 0.44714 D59 -1.56730 -0.00002 -0.00168 -0.00027 -0.00195 -1.56925 D60 0.96321 -0.00000 0.00088 -0.00006 0.00082 0.96403 D61 -1.16493 0.00000 0.00095 -0.00016 0.00079 -1.16414 D62 3.07888 0.00000 0.00087 -0.00012 0.00074 3.07963 D63 3.10455 -0.00000 0.00087 0.00002 0.00089 3.10544 D64 0.97640 0.00000 0.00094 -0.00008 0.00087 0.97727 D65 -1.06297 0.00000 0.00086 -0.00004 0.00082 -1.06215 D66 -1.13335 -0.00001 0.00097 -0.00007 0.00091 -1.13244 D67 3.02169 -0.00000 0.00104 -0.00016 0.00088 3.02257 D68 0.98232 -0.00000 0.00096 -0.00013 0.00083 0.98315 Item Value Threshold Converged? Maximum Force 0.000174 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.008895 0.001800 NO RMS Displacement 0.001729 0.001200 NO Predicted change in Energy=-6.077989D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.054147 0.114412 -0.047190 2 6 0 -0.129164 0.096560 1.460102 3 6 0 1.189582 0.015777 2.237391 4 6 0 1.091798 -0.024126 3.651306 5 6 0 2.216839 -0.150337 4.416342 6 6 0 3.538207 -0.127554 3.768082 7 6 0 3.578151 -0.181879 2.298038 8 6 0 2.435957 -0.046929 1.542145 9 6 0 2.470078 -0.025246 0.028124 10 6 0 1.188780 -0.610341 -0.583928 11 1 0 1.125347 -1.682907 -0.361670 12 1 0 1.228535 -0.517562 -1.672680 13 1 0 3.356133 -0.563234 -0.324023 14 1 0 2.590634 1.017842 -0.299283 15 1 0 4.552776 -0.302402 1.833097 16 7 0 4.585112 -1.111593 4.452844 17 8 0 4.345642 -1.402956 5.603886 18 8 0 5.532336 -1.423108 3.763934 19 1 0 3.998422 0.846275 4.047287 20 1 0 2.177770 -0.234017 5.497931 21 1 0 0.100449 0.006112 4.091795 22 8 0 -1.157527 0.160798 2.102240 23 1 0 -0.987733 -0.303731 -0.434474 24 1 0 -0.035901 1.172105 -0.355065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509263 0.000000 3 C 2.603056 1.532904 0.000000 4 C 3.874437 2.511312 1.417854 0.000000 5 C 5.015037 3.782069 2.414680 1.366355 0.000000 6 C 5.245938 4.338964 2.807063 2.451378 1.471997 7 C 4.333760 3.811017 2.397500 2.835167 2.518209 8 C 2.958486 2.570441 1.428548 2.501168 2.884391 9 C 2.529207 2.970094 2.553862 3.876481 4.397299 10 C 1.535650 2.532734 2.889958 4.276711 5.125544 11 H 2.172662 2.838865 3.105603 4.342425 5.135127 12 H 2.164920 3.469123 3.946469 5.348551 6.179627 13 H 3.487958 3.970607 3.404414 4.606636 4.892804 14 H 2.806172 3.367714 3.066234 4.351938 4.872524 15 H 4.993291 4.713688 3.402317 3.919399 3.486098 16 N 6.578459 5.713190 4.208185 3.745436 2.556181 17 O 7.320876 6.280397 4.827713 4.037480 2.740642 18 O 6.935231 6.298382 4.822887 4.657061 3.610831 19 H 5.807210 4.928749 3.443114 3.059880 2.074481 20 H 5.987590 4.662113 3.416144 2.152537 1.085525 21 H 4.143288 2.643239 2.150610 1.085227 2.146838 22 O 2.416537 1.214083 2.355466 2.737383 4.103440 23 H 1.093807 2.118204 3.461451 4.593063 5.815774 24 H 1.101741 2.111948 3.091881 4.330553 5.439671 6 7 8 9 10 6 C 0.000000 7 C 1.471589 0.000000 8 C 2.485206 1.376297 0.000000 9 C 3.890842 2.530784 1.514561 0.000000 10 C 4.969193 3.768076 2.528452 1.535795 0.000000 11 H 5.029500 3.917063 2.831720 2.169812 1.097188 12 H 5.923561 4.626011 3.466189 2.162531 1.093421 13 H 4.119258 2.658933 2.143800 1.094774 2.183388 14 H 4.330506 3.026648 2.132726 1.099892 2.167301 15 H 2.191822 1.086549 2.151939 2.769905 4.153709 16 N 1.591616 2.553728 3.771544 5.023113 6.095522 17 O 2.376716 3.606758 4.688651 6.041933 6.991642 18 O 2.378030 2.740135 4.051886 5.028689 6.199271 19 H 1.112697 2.072101 3.084615 4.387375 5.609275 20 H 2.203294 3.493294 3.968615 5.481589 6.173227 21 H 3.455552 3.917565 3.458052 4.704206 4.840131 22 O 4.990802 4.752096 3.642799 4.182833 3.649015 23 H 6.178725 5.322477 3.961644 3.499715 2.203079 24 H 5.609252 4.683332 3.345973 2.803643 2.174703 11 12 13 14 15 11 H 0.000000 12 H 1.757107 0.000000 13 H 2.496295 2.519451 0.000000 14 H 3.073272 2.469615 1.756815 0.000000 15 H 4.297681 4.836046 2.480555 3.184351 0.000000 16 N 5.956166 7.010101 4.962816 5.576302 2.742062 17 O 6.785023 7.965469 6.068309 6.617230 3.933570 18 O 6.042322 6.992817 4.710269 5.578672 2.437960 19 H 5.838684 6.500027 4.637629 4.572087 2.555270 20 H 6.127137 7.238723 5.949124 5.945192 4.367647 21 H 4.872018 5.897117 5.515713 5.148417 5.002011 22 O 3.831659 4.517021 5.175336 4.533271 5.735377 23 H 2.524388 2.547689 4.353011 3.817006 5.986578 24 H 3.082148 2.487947 3.810283 2.631652 5.293220 16 17 18 19 20 16 N 0.000000 17 O 1.211255 0.000000 18 O 1.211970 2.189537 0.000000 19 H 2.083729 2.757282 2.753776 0.000000 20 H 2.767244 2.465221 3.959015 2.566353 0.000000 21 H 4.635927 4.721605 5.626328 3.987738 2.519949 22 O 6.334210 6.707587 7.072783 5.553098 4.776066 23 H 7.456213 8.131112 7.835236 6.802238 6.724485 24 H 7.048760 7.831856 7.396388 5.980187 6.413664 21 22 23 24 21 H 0.000000 22 O 2.358975 0.000000 23 H 4.665539 2.584479 0.000000 24 H 4.599207 2.884291 1.757948 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.405000 -0.260478 0.089484 2 6 0 -2.435818 0.896365 0.072861 3 6 0 -0.951509 0.578263 -0.140285 4 6 0 -0.058052 1.679120 -0.127665 5 6 0 1.286973 1.476214 -0.256758 6 6 0 1.790927 0.119474 -0.525203 7 6 0 0.834143 -0.994736 -0.432058 8 6 0 -0.518473 -0.772656 -0.308347 9 6 0 -1.522154 -1.906703 -0.286981 10 6 0 -2.754200 -1.567624 0.564931 11 1 0 -2.466211 -1.483481 1.620301 12 1 0 -3.478233 -2.384536 0.501669 13 1 0 -1.033950 -2.818536 0.071834 14 1 0 -1.835344 -2.109689 -1.321616 15 1 0 1.238226 -2.001318 -0.496078 16 7 0 3.172063 -0.187644 0.203757 17 8 0 3.829080 0.785931 0.499758 18 8 0 3.437571 -1.362353 0.339540 19 1 0 2.143296 0.128018 -1.580598 20 1 0 2.005097 2.288431 -0.202306 21 1 0 -0.475251 2.668640 0.028908 22 8 0 -2.748892 2.062795 0.197053 23 1 0 -4.264395 0.030670 0.700292 24 1 0 -3.780749 -0.379113 -0.939386 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4864068 0.4247402 0.3432369 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 861.2189461533 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 230 RedAO= T EigKep= 5.28D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572037/Gau-18576.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000037 -0.000038 -0.000001 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) = -667.096765625 A.U. after 10 cycles NFock= 10 Conv=0.45D-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 0.000000856 -0.000022167 -0.000001114 2 6 0.000120454 0.000025001 0.000049048 3 6 -0.000040038 -0.000014230 -0.000098892 4 6 0.000003944 0.000005495 0.000056420 5 6 0.000021054 -0.000001967 0.000000080 6 6 -0.000006770 -0.000008396 -0.000030204 7 6 -0.000028964 0.000002571 -0.000012224 8 6 -0.000000297 0.000008370 0.000044412 9 6 0.000005379 0.000001243 0.000002300 10 6 -0.000011491 -0.000001598 0.000000764 11 1 -0.000001174 -0.000000112 -0.000000214 12 1 0.000002130 0.000001707 -0.000001495 13 1 0.000001608 -0.000000707 -0.000002596 14 1 -0.000000054 0.000000358 0.000001555 15 1 0.000006631 -0.000004661 -0.000003633 16 7 -0.000006779 0.000016556 0.000002879 17 8 0.000003471 -0.000015810 0.000007586 18 8 -0.000002707 -0.000010017 -0.000007342 19 1 -0.000018835 0.000005636 -0.000003961 20 1 -0.000003816 0.000003679 0.000004689 21 1 -0.000000180 0.000009983 -0.000008204 22 8 -0.000037526 -0.000001665 0.000001195 23 1 -0.000002617 -0.000000676 -0.000004333 24 1 -0.000004278 0.000001407 0.000003282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120454 RMS 0.000023727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077577 RMS 0.000011370 Search for a local minimum. Step number 19 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 DE= -8.20D-07 DEPred=-6.08D-07 R= 1.35D+00 Trust test= 1.35D+00 RLast= 1.43D-02 DXMaxT set to 1.93D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 0 1 0 Eigenvalues --- 0.00114 0.00374 0.00661 0.00682 0.01079 Eigenvalues --- 0.01239 0.01423 0.01630 0.01752 0.01961 Eigenvalues --- 0.02539 0.02732 0.02845 0.03397 0.03518 Eigenvalues --- 0.04427 0.04938 0.05035 0.05611 0.06010 Eigenvalues --- 0.06958 0.07927 0.08055 0.08159 0.09393 Eigenvalues --- 0.09495 0.10652 0.12225 0.14222 0.14966 Eigenvalues --- 0.15766 0.16025 0.16666 0.18911 0.20182 Eigenvalues --- 0.21139 0.22527 0.22628 0.24448 0.24919 Eigenvalues --- 0.27015 0.28304 0.28653 0.28921 0.29394 Eigenvalues --- 0.30711 0.31282 0.31835 0.31884 0.31927 Eigenvalues --- 0.31972 0.32009 0.32045 0.32750 0.33247 Eigenvalues --- 0.33907 0.34547 0.35304 0.35389 0.42390 Eigenvalues --- 0.47802 0.51870 0.55132 0.71029 0.85610 Eigenvalues --- 0.97712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-9.86054429D-08. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.89762 0.41644 -0.19719 -0.22915 0.08782 RFO-DIIS coefs: 0.02654 0.01755 -0.02636 0.00674 0.00000 Iteration 1 RMS(Cart)= 0.00044078 RMS(Int)= 0.00000240 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000240 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85209 0.00000 0.00002 0.00001 0.00002 2.85212 R2 2.90196 -0.00001 0.00004 -0.00004 -0.00001 2.90195 R3 2.06700 0.00000 -0.00001 0.00002 0.00001 2.06701 R4 2.08199 -0.00000 -0.00001 0.00000 -0.00000 2.08199 R5 2.89677 -0.00008 -0.00005 -0.00013 -0.00018 2.89659 R6 2.29429 0.00003 -0.00002 0.00005 0.00003 2.29432 R7 2.67936 0.00004 0.00000 0.00007 0.00008 2.67944 R8 2.69956 -0.00003 -0.00007 -0.00001 -0.00008 2.69949 R9 2.58204 -0.00001 -0.00006 0.00005 -0.00001 2.58203 R10 2.05078 -0.00000 0.00004 -0.00004 -0.00001 2.05078 R11 2.78167 -0.00001 -0.00017 0.00012 -0.00005 2.78162 R12 2.05134 0.00000 0.00004 -0.00002 0.00002 2.05136 R13 2.78090 -0.00002 0.00008 -0.00014 -0.00006 2.78084 R14 3.00772 0.00000 0.00025 -0.00024 0.00001 3.00773 R15 2.10269 -0.00000 -0.00000 0.00000 -0.00000 2.10269 R16 2.60082 -0.00005 -0.00018 0.00011 -0.00007 2.60076 R17 2.05328 0.00001 -0.00001 0.00002 0.00001 2.05329 R18 2.86211 -0.00000 0.00001 -0.00002 -0.00001 2.86209 R19 2.90223 -0.00000 0.00000 0.00001 0.00001 2.90225 R20 2.06882 0.00000 -0.00002 0.00002 0.00000 2.06883 R21 2.07849 0.00000 0.00002 -0.00002 -0.00000 2.07849 R22 2.07339 -0.00000 -0.00000 -0.00000 -0.00000 2.07338 R23 2.06627 0.00000 0.00001 -0.00000 0.00000 2.06627 R24 2.28894 0.00001 -0.00009 0.00007 -0.00002 2.28892 R25 2.29029 0.00000 -0.00020 0.00020 0.00000 2.29029 A1 1.96461 -0.00000 0.00004 0.00005 0.00008 1.96469 A2 1.88248 0.00001 -0.00000 0.00002 0.00002 1.88250 A3 1.86634 -0.00001 -0.00001 -0.00005 -0.00006 1.86628 A4 1.96779 -0.00000 -0.00001 -0.00001 -0.00003 1.96777 A5 1.91985 0.00000 -0.00004 0.00004 -0.00000 1.91984 A6 1.85687 -0.00000 0.00002 -0.00005 -0.00002 1.85685 A7 2.05361 0.00001 0.00003 0.00004 0.00007 2.05368 A8 2.17693 -0.00003 0.00009 -0.00021 -0.00012 2.17681 A9 2.05250 0.00002 -0.00012 0.00017 0.00006 2.05255 A10 2.03511 -0.00000 -0.00005 0.00005 0.00000 2.03512 A11 2.10147 0.00000 -0.00000 0.00001 0.00001 2.10148 A12 2.14631 -0.00000 0.00005 -0.00006 -0.00001 2.14630 A13 2.09921 -0.00001 0.00002 -0.00004 -0.00002 2.09920 A14 2.05667 -0.00000 0.00005 -0.00009 -0.00004 2.05664 A15 2.12642 0.00001 -0.00007 0.00013 0.00006 2.12647 A16 2.08417 -0.00001 -0.00009 0.00006 -0.00003 2.08414 A17 2.13574 0.00000 0.00006 -0.00006 -0.00000 2.13573 A18 2.06269 0.00001 0.00004 -0.00000 0.00004 2.06273 A19 2.05299 0.00002 0.00010 -0.00004 0.00007 2.05307 A20 1.97296 -0.00000 0.00001 -0.00008 -0.00007 1.97290 A21 1.84868 -0.00001 -0.00009 -0.00002 -0.00010 1.84858 A22 1.97045 -0.00001 0.00001 -0.00007 -0.00005 1.97040 A23 1.84600 -0.00000 0.00001 -0.00001 0.00001 1.84601 A24 1.73260 0.00002 -0.00013 0.00028 0.00014 1.73274 A25 2.12058 -0.00000 -0.00000 -0.00001 -0.00002 2.12055 A26 2.04418 -0.00000 0.00010 -0.00008 0.00003 2.04420 A27 2.11797 0.00000 -0.00010 0.00009 -0.00000 2.11797 A28 2.05001 0.00001 -0.00005 0.00008 0.00003 2.05004 A29 2.10080 0.00001 0.00001 -0.00001 0.00000 2.10080 A30 2.13144 -0.00001 0.00005 -0.00008 -0.00003 2.13141 A31 1.95426 -0.00001 -0.00006 0.00001 -0.00004 1.95421 A32 1.91001 0.00001 -0.00001 0.00003 0.00002 1.91003 A33 1.88979 -0.00000 0.00009 -0.00009 0.00000 1.88979 A34 1.93888 -0.00000 -0.00001 0.00000 -0.00001 1.93887 A35 1.91146 0.00001 -0.00004 0.00006 0.00002 1.91148 A36 1.85623 -0.00000 0.00003 -0.00001 0.00002 1.85625 A37 1.93496 -0.00001 -0.00003 0.00003 -0.00000 1.93496 A38 1.92172 0.00000 0.00001 0.00001 0.00002 1.92173 A39 1.91496 0.00001 0.00004 -0.00004 -0.00000 1.91496 A40 1.91764 0.00000 -0.00001 0.00001 -0.00001 1.91763 A41 1.91151 0.00000 -0.00003 0.00001 -0.00002 1.91149 A42 1.86163 -0.00000 0.00002 -0.00001 0.00001 1.86165 A43 2.01255 0.00002 0.00012 -0.00006 0.00005 2.01259 A44 2.01356 -0.00001 -0.00009 0.00003 -0.00006 2.01350 A45 2.25603 -0.00001 -0.00001 0.00004 0.00002 2.25605 D1 0.48887 -0.00001 -0.00025 -0.00024 -0.00049 0.48838 D2 -2.67204 0.00000 0.00006 -0.00010 -0.00005 -2.67208 D3 2.67077 -0.00000 -0.00024 -0.00022 -0.00045 2.67031 D4 -0.49014 0.00000 0.00007 -0.00007 -0.00001 -0.49015 D5 -1.62136 -0.00001 -0.00022 -0.00028 -0.00050 -1.62185 D6 1.50092 0.00000 0.00009 -0.00014 -0.00005 1.50087 D7 -0.96874 0.00001 0.00013 0.00020 0.00033 -0.96841 D8 1.15704 0.00000 0.00010 0.00023 0.00033 1.15737 D9 -3.08230 0.00001 0.00016 0.00019 0.00036 -3.08195 D10 -3.10320 0.00000 0.00012 0.00014 0.00026 -3.10294 D11 -0.97743 -0.00000 0.00009 0.00017 0.00026 -0.97716 D12 1.06641 0.00000 0.00015 0.00014 0.00029 1.06670 D13 1.11056 0.00000 0.00012 0.00019 0.00031 1.11087 D14 -3.04685 -0.00000 0.00009 0.00022 0.00031 -3.04654 D15 -1.00301 0.00000 0.00015 0.00018 0.00033 -1.00267 D16 -3.12221 0.00000 0.00008 0.00017 0.00024 -3.12197 D17 -0.00571 0.00001 0.00010 0.00020 0.00030 -0.00541 D18 0.03729 -0.00000 -0.00021 0.00004 -0.00017 0.03713 D19 -3.12939 -0.00000 -0.00018 0.00007 -0.00011 -3.12950 D20 3.09578 -0.00000 -0.00008 -0.00015 -0.00023 3.09555 D21 -0.00153 -0.00000 -0.00019 -0.00005 -0.00024 -0.00177 D22 -0.02002 -0.00001 -0.00010 -0.00019 -0.00029 -0.02031 D23 -3.11733 -0.00001 -0.00021 -0.00009 -0.00030 -3.11763 D24 -3.08909 0.00000 0.00004 0.00016 0.00019 -3.08890 D25 0.00698 0.00000 0.00020 -0.00007 0.00013 0.00711 D26 0.02576 0.00000 0.00006 0.00019 0.00025 0.02602 D27 3.12183 0.00000 0.00023 -0.00003 0.00020 3.12203 D28 0.09163 0.00000 -0.00004 0.00012 0.00008 0.09171 D29 -3.08730 0.00000 0.00007 -0.00003 0.00004 -3.08726 D30 -3.09605 0.00000 0.00008 0.00001 0.00009 -3.09596 D31 0.00820 0.00000 0.00019 -0.00014 0.00005 0.00825 D32 -0.16483 0.00000 0.00020 -0.00007 0.00013 -0.16470 D33 -2.51086 0.00001 0.00002 0.00017 0.00020 -2.51066 D34 1.89329 -0.00000 0.00023 -0.00011 0.00011 1.89340 D35 3.01254 0.00000 0.00009 0.00008 0.00017 3.01271 D36 0.66651 0.00001 -0.00008 0.00032 0.00024 0.66675 D37 -1.21252 -0.00000 0.00012 0.00004 0.00015 -1.21237 D38 0.17498 -0.00000 -0.00023 0.00008 -0.00016 0.17482 D39 -2.99878 -0.00000 -0.00027 0.00013 -0.00014 -2.99892 D40 2.52210 -0.00000 -0.00007 -0.00017 -0.00024 2.52186 D41 -0.65166 -0.00000 -0.00011 -0.00011 -0.00022 -0.65188 D42 -1.88457 0.00001 -0.00021 0.00012 -0.00008 -1.88465 D43 1.22486 0.00001 -0.00024 0.00018 -0.00006 1.22480 D44 -0.39744 0.00001 -0.00089 -0.00001 -0.00090 -0.39834 D45 2.78868 -0.00000 -0.00093 -0.00017 -0.00111 2.78757 D46 -2.78175 0.00000 -0.00110 0.00020 -0.00089 -2.78264 D47 0.40437 -0.00001 -0.00114 0.00004 -0.00110 0.40327 D48 1.55395 0.00000 -0.00105 0.00009 -0.00096 1.55299 D49 -1.54311 -0.00001 -0.00110 -0.00007 -0.00117 -1.54428 D50 -0.10556 0.00000 0.00012 -0.00014 -0.00002 -0.10558 D51 3.08241 0.00000 -0.00005 0.00008 0.00004 3.08245 D52 3.06955 0.00000 0.00016 -0.00020 -0.00004 3.06951 D53 -0.02566 -0.00000 -0.00001 0.00003 0.00001 -0.02565 D54 -0.48903 -0.00001 -0.00033 0.00000 -0.00032 -0.48935 D55 -2.64675 -0.00000 -0.00026 -0.00003 -0.00029 -2.64705 D56 1.62004 -0.00000 -0.00034 0.00002 -0.00032 1.61972 D57 2.60486 -0.00001 -0.00015 -0.00023 -0.00038 2.60448 D58 0.44714 -0.00000 -0.00009 -0.00026 -0.00035 0.44679 D59 -1.56925 -0.00000 -0.00017 -0.00021 -0.00038 -1.56963 D60 0.96403 -0.00000 0.00014 -0.00007 0.00007 0.96410 D61 -1.16414 -0.00000 0.00016 -0.00010 0.00006 -1.16408 D62 3.07963 -0.00000 0.00015 -0.00010 0.00006 3.07969 D63 3.10544 -0.00000 0.00007 -0.00002 0.00006 3.10550 D64 0.97727 -0.00000 0.00009 -0.00005 0.00004 0.97731 D65 -1.06215 -0.00000 0.00009 -0.00005 0.00004 -1.06211 D66 -1.13244 -0.00000 0.00008 0.00000 0.00008 -1.13236 D67 3.02257 0.00000 0.00010 -0.00003 0.00007 3.02264 D68 0.98315 0.00000 0.00010 -0.00003 0.00007 0.98322 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002747 0.001800 NO RMS Displacement 0.000441 0.001200 YES Predicted change in Energy=-4.120491D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.054146 0.114025 -0.047158 2 6 0 -0.129044 0.096628 1.460158 3 6 0 1.189624 0.015976 2.237410 4 6 0 1.091838 -0.023802 3.651371 5 6 0 2.216871 -0.150163 4.416384 6 6 0 3.538185 -0.127564 3.768065 7 6 0 3.578143 -0.181734 2.298047 8 6 0 2.435976 -0.046669 1.542200 9 6 0 2.470123 -0.024873 0.028187 10 6 0 1.189001 -0.610360 -0.583873 11 1 0 1.125899 -1.682945 -0.361612 12 1 0 1.228752 -0.517560 -1.672626 13 1 0 3.356343 -0.562569 -0.323994 14 1 0 2.590345 1.018275 -0.299151 15 1 0 4.552762 -0.302258 1.833078 16 7 0 4.584838 -1.111987 4.452671 17 8 0 4.345878 -1.402716 5.603970 18 8 0 5.531328 -1.424562 3.763230 19 1 0 3.998504 0.846179 4.047395 20 1 0 2.177809 -0.233789 5.497987 21 1 0 0.100485 0.006666 4.091825 22 8 0 -1.157473 0.160704 2.102240 23 1 0 -0.987601 -0.304589 -0.434259 24 1 0 -0.036367 1.171643 -0.355314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509276 0.000000 3 C 2.603042 1.532811 0.000000 4 C 3.874454 2.511268 1.417896 0.000000 5 C 5.015029 3.781995 2.414698 1.366349 0.000000 6 C 5.245868 4.338808 2.807000 2.451325 1.471971 7 C 4.333703 3.810876 2.397455 2.835161 2.518215 8 C 2.958477 2.570328 1.428508 2.501165 2.884380 9 C 2.529210 2.970012 2.553823 3.876484 4.397284 10 C 1.535647 2.532812 2.889972 4.276772 5.125511 11 H 2.172669 2.839121 3.105690 4.342574 5.135064 12 H 2.164918 3.469174 3.946463 5.348596 6.179595 13 H 3.487957 3.970599 3.404435 4.606709 4.892816 14 H 2.806153 3.367443 3.066067 4.351789 4.872473 15 H 4.993213 4.713542 3.402272 3.919403 3.486114 16 N 6.578126 5.712842 4.207988 3.745300 2.556108 17 O 7.320926 6.280456 4.827872 4.037675 2.740788 18 O 6.934250 6.297457 4.822206 4.656577 3.610585 19 H 5.807356 4.928719 3.443122 3.059805 2.074383 20 H 5.987590 4.662060 3.416175 2.152537 1.085534 21 H 4.143262 2.643189 2.150620 1.085224 2.146864 22 O 2.416490 1.214102 2.355437 2.737380 4.103425 23 H 1.093812 2.118234 3.461342 4.592960 5.815602 24 H 1.101740 2.111915 3.092060 4.330757 5.439976 6 7 8 9 10 6 C 0.000000 7 C 1.471558 0.000000 8 C 2.485132 1.376261 0.000000 9 C 3.890756 2.530727 1.514555 0.000000 10 C 4.969016 3.767915 2.528415 1.535802 0.000000 11 H 5.029171 3.916749 2.831643 2.169812 1.097187 12 H 5.923402 4.625869 3.466156 2.162524 1.093423 13 H 4.119131 2.658821 2.143807 1.094775 2.183390 14 H 4.330542 3.026748 2.132723 1.099891 2.167322 15 H 2.191817 1.086556 2.151911 2.769830 4.153489 16 N 1.591621 2.553666 3.771386 5.022937 6.095090 17 O 2.376747 3.606846 4.688770 6.042041 6.991645 18 O 2.377992 2.739765 4.051268 5.027987 6.198067 19 H 1.112697 2.072082 3.084586 4.387335 5.609230 20 H 2.203302 3.493317 3.968616 5.481588 6.173214 21 H 3.455520 3.917556 3.458027 4.704183 4.840221 22 O 4.990719 4.752017 3.642736 4.182773 3.649066 23 H 6.178479 5.322275 3.961539 3.499708 2.203061 24 H 5.609599 4.683656 3.346239 2.803786 2.174695 11 12 13 14 15 11 H 0.000000 12 H 1.757116 0.000000 13 H 2.496304 2.519420 0.000000 14 H 3.073286 2.469647 1.756826 0.000000 15 H 4.297249 4.835841 2.480351 3.184539 0.000000 16 N 5.955466 7.009702 4.962619 5.576364 2.742072 17 O 6.784906 7.965477 6.068425 6.617396 3.933629 18 O 6.040603 6.991662 4.709458 5.578510 2.437754 19 H 5.838464 6.499996 4.637454 4.572198 2.555252 20 H 6.127109 7.238710 5.949159 5.945137 4.367683 21 H 4.872306 5.897177 5.515804 5.148148 5.002014 22 O 3.831893 4.517049 5.175352 4.533018 5.735292 23 H 2.524288 2.547770 4.352994 3.817057 5.986355 24 H 3.082137 2.487819 3.810374 2.631784 5.293538 16 17 18 19 20 16 N 0.000000 17 O 1.211245 0.000000 18 O 1.211971 2.189541 0.000000 19 H 2.083854 2.757013 2.754371 0.000000 20 H 2.767256 2.465390 3.958966 2.566219 0.000000 21 H 4.635841 4.721896 5.625873 3.987645 2.519997 22 O 6.333910 6.707702 7.071918 5.553162 4.776068 23 H 7.455606 8.130934 7.833881 6.802260 6.724313 24 H 7.048916 7.832270 7.396073 5.980799 6.413964 21 22 23 24 21 H 0.000000 22 O 2.358948 0.000000 23 H 4.665432 2.584412 0.000000 24 H 4.599233 2.884172 1.757936 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.404870 -0.260408 0.089982 2 6 0 -2.435631 0.896399 0.072978 3 6 0 -0.951449 0.578322 -0.140418 4 6 0 -0.057951 1.679200 -0.127836 5 6 0 1.287063 1.476243 -0.256894 6 6 0 1.790913 0.119496 -0.525356 7 6 0 0.834105 -0.994671 -0.432449 8 6 0 -0.518466 -0.772539 -0.308741 9 6 0 -1.522174 -1.906559 -0.287574 10 6 0 -2.753968 -1.567723 0.564812 11 1 0 -2.465664 -1.483947 1.620123 12 1 0 -3.478035 -2.384601 0.501470 13 1 0 -1.033928 -2.818555 0.070772 14 1 0 -1.835640 -2.109119 -1.322209 15 1 0 1.238131 -2.001274 -0.496624 16 7 0 3.171868 -0.187748 0.203906 17 8 0 3.829363 0.785690 0.499260 18 8 0 3.436646 -1.362503 0.340721 19 1 0 2.143388 0.128180 -1.580713 20 1 0 2.005220 2.288444 -0.202437 21 1 0 -0.475177 2.668715 0.028670 22 8 0 -2.748721 2.062807 0.197515 23 1 0 -4.263920 0.030679 0.701313 24 1 0 -3.781200 -0.378800 -0.938701 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4862980 0.4247808 0.3432692 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 861.2321228496 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 230 RedAO= T EigKep= 5.28D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572037/Gau-18576.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000025 -0.000002 0.000020 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) = -667.096765663 A.U. after 8 cycles NFock= 8 Conv=0.74D-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 0.000005293 -0.000002642 -0.000002826 2 6 0.000066537 -0.000026006 0.000023827 3 6 -0.000041155 0.000011180 -0.000037619 4 6 -0.000002239 0.000007001 0.000022884 5 6 0.000003341 -0.000000385 0.000004274 6 6 0.000010463 -0.000007755 -0.000006939 7 6 -0.000012420 0.000003163 -0.000008446 8 6 0.000004681 0.000002766 0.000007164 9 6 0.000000136 -0.000002278 -0.000000407 10 6 -0.000006699 0.000003222 0.000000420 11 1 -0.000001194 -0.000000267 0.000000377 12 1 -0.000000482 -0.000000302 -0.000000444 13 1 0.000000869 0.000000915 -0.000001272 14 1 -0.000000998 -0.000000354 0.000000146 15 1 -0.000000533 -0.000004980 0.000000123 16 7 -0.000010593 0.000011163 -0.000021786 17 8 0.000000773 -0.000007825 0.000014110 18 8 0.000015080 -0.000011808 0.000008372 19 1 -0.000007282 0.000001542 -0.000001455 20 1 0.000000195 0.000002801 -0.000000835 21 1 -0.000000653 0.000002316 -0.000004331 22 8 -0.000018642 0.000014963 0.000004636 23 1 -0.000001429 0.000001211 0.000002111 24 1 -0.000003048 0.000002360 -0.000002085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066537 RMS 0.000013071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047744 RMS 0.000006184 Search for a local minimum. Step number 20 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 DE= -3.76D-08 DEPred=-4.12D-08 R= 9.12D-01 Trust test= 9.12D-01 RLast= 3.13D-03 DXMaxT set to 1.93D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 0 1 0 Eigenvalues --- 0.00114 0.00396 0.00552 0.00661 0.01082 Eigenvalues --- 0.01361 0.01415 0.01682 0.01715 0.02031 Eigenvalues --- 0.02610 0.02754 0.02881 0.03457 0.03519 Eigenvalues --- 0.04422 0.04766 0.05031 0.05611 0.06015 Eigenvalues --- 0.06912 0.07598 0.07949 0.08076 0.09390 Eigenvalues --- 0.09495 0.10742 0.12230 0.14190 0.14765 Eigenvalues --- 0.15839 0.15987 0.17050 0.18845 0.20177 Eigenvalues --- 0.20828 0.21856 0.22533 0.24282 0.24867 Eigenvalues --- 0.27175 0.28231 0.28654 0.29087 0.29412 Eigenvalues --- 0.30718 0.31325 0.31865 0.31896 0.31951 Eigenvalues --- 0.31975 0.32025 0.32062 0.32806 0.33295 Eigenvalues --- 0.34242 0.34838 0.35334 0.36969 0.37855 Eigenvalues --- 0.47604 0.52229 0.55661 0.70784 0.86400 Eigenvalues --- 0.97483 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-4.90586491D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.23792 0.02241 -0.37443 0.03875 0.07535 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00029582 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85212 0.00000 0.00001 0.00002 0.00003 2.85215 R2 2.90195 -0.00001 0.00000 -0.00002 -0.00002 2.90193 R3 2.06701 0.00000 -0.00001 0.00001 0.00000 2.06701 R4 2.08199 0.00000 -0.00000 0.00001 0.00001 2.08199 R5 2.89659 -0.00005 -0.00016 -0.00005 -0.00021 2.89638 R6 2.29432 0.00002 0.00000 0.00004 0.00004 2.29436 R7 2.67944 0.00001 0.00003 0.00004 0.00007 2.67951 R8 2.69949 0.00000 -0.00009 0.00003 -0.00006 2.69943 R9 2.58203 0.00000 0.00002 -0.00002 -0.00000 2.58202 R10 2.05078 -0.00000 0.00001 -0.00001 -0.00000 2.05077 R11 2.78162 0.00000 -0.00010 0.00008 -0.00002 2.78160 R12 2.05136 -0.00000 0.00001 -0.00001 0.00000 2.05137 R13 2.78084 0.00000 -0.00004 0.00001 -0.00003 2.78082 R14 3.00773 0.00001 0.00013 -0.00017 -0.00003 3.00770 R15 2.10269 -0.00000 0.00004 -0.00001 0.00003 2.10273 R16 2.60076 -0.00001 0.00007 -0.00009 -0.00003 2.60073 R17 2.05329 -0.00000 -0.00002 0.00003 0.00001 2.05330 R18 2.86209 0.00000 0.00001 -0.00001 0.00000 2.86210 R19 2.90225 -0.00000 0.00001 -0.00000 0.00001 2.90225 R20 2.06883 0.00000 -0.00001 0.00001 0.00000 2.06883 R21 2.07849 0.00000 0.00000 -0.00000 0.00000 2.07850 R22 2.07338 -0.00000 -0.00001 0.00000 -0.00000 2.07338 R23 2.06627 0.00000 0.00000 0.00000 0.00000 2.06628 R24 2.28892 0.00002 -0.00004 0.00005 0.00001 2.28893 R25 2.29029 0.00001 -0.00008 0.00007 -0.00001 2.29029 A1 1.96469 0.00000 0.00006 0.00002 0.00007 1.96476 A2 1.88250 -0.00000 -0.00001 -0.00001 -0.00002 1.88248 A3 1.86628 -0.00000 -0.00003 0.00001 -0.00002 1.86626 A4 1.96777 0.00000 -0.00001 -0.00000 -0.00001 1.96776 A5 1.91984 0.00000 -0.00001 0.00001 0.00000 1.91985 A6 1.85685 -0.00000 -0.00000 -0.00003 -0.00003 1.85682 A7 2.05368 0.00001 0.00004 0.00003 0.00007 2.05375 A8 2.17681 -0.00001 -0.00002 -0.00009 -0.00011 2.17670 A9 2.05255 0.00000 -0.00001 0.00005 0.00003 2.05259 A10 2.03512 0.00000 -0.00006 0.00007 0.00000 2.03512 A11 2.10148 0.00000 0.00004 -0.00005 -0.00000 2.10147 A12 2.14630 -0.00000 0.00002 -0.00002 0.00000 2.14630 A13 2.09920 -0.00000 -0.00001 -0.00000 -0.00001 2.09918 A14 2.05664 -0.00000 -0.00007 0.00002 -0.00005 2.05659 A15 2.12647 0.00001 0.00008 -0.00002 0.00006 2.12653 A16 2.08414 0.00000 -0.00004 0.00002 -0.00003 2.08411 A17 2.13573 -0.00000 -0.00001 -0.00000 -0.00001 2.13572 A18 2.06273 0.00000 0.00005 -0.00002 0.00003 2.06277 A19 2.05307 0.00000 0.00010 -0.00005 0.00005 2.05312 A20 1.97290 -0.00001 0.00004 0.00004 0.00009 1.97299 A21 1.84858 -0.00000 -0.00020 -0.00001 -0.00021 1.84837 A22 1.97040 0.00001 0.00013 -0.00010 0.00003 1.97044 A23 1.84601 -0.00000 -0.00006 -0.00003 -0.00009 1.84592 A24 1.73274 0.00000 -0.00010 0.00019 0.00009 1.73283 A25 2.12055 0.00000 -0.00006 0.00004 -0.00002 2.12054 A26 2.04420 -0.00000 0.00003 -0.00003 0.00000 2.04420 A27 2.11797 -0.00000 0.00003 -0.00001 0.00002 2.11799 A28 2.05004 0.00000 0.00000 0.00002 0.00002 2.05006 A29 2.10080 0.00000 -0.00003 0.00004 0.00000 2.10080 A30 2.13141 -0.00000 0.00003 -0.00005 -0.00002 2.13139 A31 1.95421 -0.00000 -0.00002 -0.00000 -0.00002 1.95419 A32 1.91003 0.00000 0.00002 0.00002 0.00003 1.91006 A33 1.88979 -0.00000 0.00002 -0.00004 -0.00002 1.88977 A34 1.93887 0.00000 0.00000 0.00001 0.00002 1.93889 A35 1.91148 0.00000 -0.00002 0.00001 -0.00000 1.91147 A36 1.85625 -0.00000 -0.00000 0.00000 -0.00000 1.85625 A37 1.93496 -0.00000 -0.00002 0.00000 -0.00001 1.93495 A38 1.92173 0.00000 0.00003 -0.00002 0.00002 1.92175 A39 1.91496 0.00000 -0.00000 0.00001 0.00000 1.91496 A40 1.91763 0.00000 -0.00001 -0.00000 -0.00001 1.91762 A41 1.91149 0.00000 -0.00001 0.00000 -0.00001 1.91149 A42 1.86165 -0.00000 -0.00000 0.00001 0.00001 1.86166 A43 2.01259 -0.00001 -0.00010 0.00014 0.00004 2.01264 A44 2.01350 0.00002 -0.00005 0.00006 0.00001 2.01351 A45 2.25605 -0.00002 0.00016 -0.00021 -0.00005 2.25600 D1 0.48838 0.00000 -0.00028 -0.00000 -0.00028 0.48810 D2 -2.67208 -0.00000 -0.00011 -0.00041 -0.00053 -2.67261 D3 2.67031 0.00000 -0.00025 -0.00001 -0.00026 2.67006 D4 -0.49015 -0.00000 -0.00009 -0.00042 -0.00050 -0.49066 D5 -1.62185 0.00000 -0.00028 -0.00004 -0.00031 -1.62217 D6 1.50087 -0.00000 -0.00011 -0.00045 -0.00056 1.50031 D7 -0.96841 0.00000 0.00023 0.00006 0.00028 -0.96812 D8 1.15737 -0.00000 0.00023 0.00004 0.00027 1.15765 D9 -3.08195 0.00000 0.00025 0.00005 0.00030 -3.08165 D10 -3.10294 0.00000 0.00019 0.00007 0.00026 -3.10268 D11 -0.97716 -0.00000 0.00020 0.00005 0.00025 -0.97692 D12 1.06670 0.00000 0.00022 0.00006 0.00027 1.06697 D13 1.11087 0.00000 0.00021 0.00009 0.00030 1.11117 D14 -3.04654 -0.00000 0.00022 0.00008 0.00029 -3.04624 D15 -1.00267 0.00000 0.00024 0.00008 0.00032 -1.00236 D16 -3.12197 -0.00000 0.00011 -0.00001 0.00009 -3.12188 D17 -0.00541 -0.00000 0.00009 -0.00007 0.00003 -0.00538 D18 0.03713 0.00000 -0.00005 0.00037 0.00032 0.03745 D19 -3.12950 0.00000 -0.00006 0.00032 0.00026 -3.12924 D20 3.09555 -0.00000 -0.00033 -0.00004 -0.00037 3.09518 D21 -0.00177 -0.00000 -0.00031 0.00005 -0.00026 -0.00203 D22 -0.02031 -0.00000 -0.00032 0.00002 -0.00030 -0.02061 D23 -3.11763 -0.00000 -0.00030 0.00011 -0.00019 -3.11782 D24 -3.08890 0.00000 0.00025 0.00007 0.00032 -3.08858 D25 0.00711 0.00000 0.00021 0.00010 0.00031 0.00742 D26 0.02602 0.00000 0.00023 0.00001 0.00025 0.02626 D27 3.12203 0.00000 0.00020 0.00004 0.00024 3.12226 D28 0.09171 -0.00000 0.00017 -0.00004 0.00013 0.09184 D29 -3.08726 -0.00000 0.00010 -0.00002 0.00007 -3.08719 D30 -3.09596 -0.00000 0.00014 -0.00014 0.00001 -3.09595 D31 0.00825 -0.00000 0.00007 -0.00011 -0.00005 0.00821 D32 -0.16470 0.00000 0.00003 0.00004 0.00007 -0.16463 D33 -2.51066 -0.00000 -0.00034 0.00020 -0.00014 -2.51080 D34 1.89340 -0.00000 -0.00014 -0.00003 -0.00017 1.89323 D35 3.01271 0.00000 0.00011 0.00002 0.00012 3.01284 D36 0.66675 -0.00000 -0.00027 0.00018 -0.00009 0.66666 D37 -1.21237 -0.00000 -0.00006 -0.00005 -0.00012 -1.21249 D38 0.17482 -0.00000 -0.00012 -0.00000 -0.00012 0.17470 D39 -2.99892 -0.00000 -0.00015 0.00015 -0.00000 -2.99892 D40 2.52186 -0.00000 0.00022 -0.00010 0.00011 2.52197 D41 -0.65188 -0.00000 0.00019 0.00004 0.00023 -0.65165 D42 -1.88465 0.00000 0.00012 0.00006 0.00018 -1.88447 D43 1.22480 0.00001 0.00009 0.00020 0.00030 1.22509 D44 -0.39834 0.00000 0.00087 -0.00015 0.00072 -0.39763 D45 2.78757 0.00000 0.00063 0.00007 0.00069 2.78827 D46 -2.78264 0.00000 0.00053 -0.00002 0.00051 -2.78213 D47 0.40327 0.00000 0.00028 0.00020 0.00049 0.40376 D48 1.55299 -0.00000 0.00060 -0.00005 0.00056 1.55355 D49 -1.54428 -0.00000 0.00036 0.00017 0.00053 -1.54375 D50 -0.10558 -0.00000 -0.00000 -0.00003 -0.00003 -0.10561 D51 3.08245 0.00000 0.00004 -0.00006 -0.00002 3.08243 D52 3.06951 -0.00000 0.00003 -0.00018 -0.00015 3.06936 D53 -0.02565 -0.00000 0.00007 -0.00021 -0.00014 -0.02579 D54 -0.48935 -0.00000 -0.00029 -0.00005 -0.00034 -0.48970 D55 -2.64705 -0.00000 -0.00029 -0.00008 -0.00037 -2.64742 D56 1.61972 -0.00000 -0.00031 -0.00007 -0.00038 1.61935 D57 2.60448 -0.00000 -0.00033 -0.00002 -0.00035 2.60413 D58 0.44679 -0.00000 -0.00033 -0.00005 -0.00038 0.44640 D59 -1.56963 -0.00000 -0.00035 -0.00004 -0.00039 -1.57002 D60 0.96410 -0.00000 0.00006 -0.00004 0.00002 0.96413 D61 -1.16408 -0.00000 0.00003 -0.00001 0.00002 -1.16406 D62 3.07969 -0.00000 0.00004 -0.00002 0.00002 3.07970 D63 3.10550 -0.00000 0.00007 -0.00001 0.00006 3.10556 D64 0.97731 0.00000 0.00004 0.00002 0.00005 0.97737 D65 -1.06211 -0.00000 0.00005 0.00001 0.00005 -1.06205 D66 -1.13236 -0.00000 0.00005 0.00001 0.00007 -1.13229 D67 3.02264 0.00000 0.00003 0.00003 0.00006 3.02270 D68 0.98322 0.00000 0.00004 0.00002 0.00006 0.98328 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001392 0.001800 YES RMS Displacement 0.000296 0.001200 YES Predicted change in Energy=-2.413607D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5093 -DE/DX = 0.0 ! ! R2 R(1,10) 1.5356 -DE/DX = 0.0 ! ! R3 R(1,23) 1.0938 -DE/DX = 0.0 ! ! R4 R(1,24) 1.1017 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5328 -DE/DX = 0.0 ! ! R6 R(2,22) 1.2141 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4179 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4285 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3663 -DE/DX = 0.0 ! ! R10 R(4,21) 1.0852 -DE/DX = 0.0 ! ! R11 R(5,6) 1.472 -DE/DX = 0.0 ! ! R12 R(5,20) 1.0855 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4716 -DE/DX = 0.0 ! ! R14 R(6,16) 1.5916 -DE/DX = 0.0 ! ! R15 R(6,19) 1.1127 -DE/DX = 0.0 ! ! R16 R(7,8) 1.3763 -DE/DX = 0.0 ! ! R17 R(7,15) 1.0866 -DE/DX = 0.0 ! ! R18 R(8,9) 1.5146 -DE/DX = 0.0 ! ! R19 R(9,10) 1.5358 -DE/DX = 0.0 ! ! R20 R(9,13) 1.0948 -DE/DX = 0.0 ! ! R21 R(9,14) 1.0999 -DE/DX = 0.0 ! ! R22 R(10,11) 1.0972 -DE/DX = 0.0 ! ! R23 R(10,12) 1.0934 -DE/DX = 0.0 ! ! R24 R(16,17) 1.2112 -DE/DX = 0.0 ! ! R25 R(16,18) 1.212 -DE/DX = 0.0 ! ! A1 A(2,1,10) 112.5684 -DE/DX = 0.0 ! ! A2 A(2,1,23) 107.8593 -DE/DX = 0.0 ! ! A3 A(2,1,24) 106.9299 -DE/DX = 0.0 ! ! A4 A(10,1,23) 112.7448 -DE/DX = 0.0 ! ! A5 A(10,1,24) 109.999 -DE/DX = 0.0 ! ! A6 A(23,1,24) 106.3898 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.667 -DE/DX = 0.0 ! ! A8 A(1,2,22) 124.7219 -DE/DX = 0.0 ! ! A9 A(3,2,22) 117.6027 -DE/DX = 0.0 ! ! A10 A(2,3,4) 116.6036 -DE/DX = 0.0 ! ! A11 A(2,3,8) 120.4059 -DE/DX = 0.0 ! ! A12 A(4,3,8) 122.974 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.275 -DE/DX = 0.0 ! ! A14 A(3,4,21) 117.8365 -DE/DX = 0.0 ! ! A15 A(5,4,21) 121.838 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.4123 -DE/DX = 0.0 ! ! A17 A(4,5,20) 122.3685 -DE/DX = 0.0 ! ! A18 A(6,5,20) 118.1858 -DE/DX = 0.0 ! ! A19 A(5,6,7) 117.632 -DE/DX = 0.0 ! ! A20 A(5,6,16) 113.0386 -DE/DX = 0.0 ! ! A21 A(5,6,19) 105.9157 -DE/DX = 0.0 ! ! A22 A(7,6,16) 112.8958 -DE/DX = 0.0 ! ! A23 A(7,6,19) 105.7688 -DE/DX = 0.0 ! ! A24 A(16,6,19) 99.2787 -DE/DX = 0.0 ! ! A25 A(6,7,8) 121.4988 -DE/DX = 0.0 ! ! A26 A(6,7,15) 117.1242 -DE/DX = 0.0 ! ! A27 A(8,7,15) 121.3507 -DE/DX = 0.0 ! ! A28 A(3,8,7) 117.4584 -DE/DX = 0.0 ! ! A29 A(3,8,9) 120.3669 -DE/DX = 0.0 ! ! A30 A(7,8,9) 122.1209 -DE/DX = 0.0 ! ! A31 A(8,9,10) 111.9682 -DE/DX = 0.0 ! ! A32 A(8,9,13) 109.4364 -DE/DX = 0.0 ! ! A33 A(8,9,14) 108.2773 -DE/DX = 0.0 ! ! A34 A(10,9,13) 111.0891 -DE/DX = 0.0 ! ! A35 A(10,9,14) 109.5197 -DE/DX = 0.0 ! ! A36 A(13,9,14) 106.3551 -DE/DX = 0.0 ! ! A37 A(1,10,9) 110.865 -DE/DX = 0.0 ! ! A38 A(1,10,11) 110.1073 -DE/DX = 0.0 ! ! A39 A(1,10,12) 109.7189 -DE/DX = 0.0 ! ! A40 A(9,10,11) 109.8721 -DE/DX = 0.0 ! ! A41 A(9,10,12) 109.5205 -DE/DX = 0.0 ! ! A42 A(11,10,12) 106.6645 -DE/DX = 0.0 ! ! A43 A(6,16,17) 115.3131 -DE/DX = 0.0 ! ! A44 A(6,16,18) 115.3652 -DE/DX = 0.0 ! ! A45 A(17,16,18) 129.2623 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) 27.9821 -DE/DX = 0.0 ! ! D2 D(10,1,2,22) -153.0992 -DE/DX = 0.0 ! ! D3 D(23,1,2,3) 152.9977 -DE/DX = 0.0 ! ! D4 D(23,1,2,22) -28.0836 -DE/DX = 0.0 ! ! D5 D(24,1,2,3) -92.9254 -DE/DX = 0.0 ! ! D6 D(24,1,2,22) 85.9933 -DE/DX = 0.0 ! ! D7 D(2,1,10,9) -55.4856 -DE/DX = 0.0 ! ! D8 D(2,1,10,11) 66.3126 -DE/DX = 0.0 ! ! D9 D(2,1,10,12) -176.5826 -DE/DX = 0.0 ! ! D10 D(23,1,10,9) -177.7856 -DE/DX = 0.0 ! ! D11 D(23,1,10,11) -55.9874 -DE/DX = 0.0 ! ! D12 D(23,1,10,12) 61.1174 -DE/DX = 0.0 ! ! D13 D(24,1,10,9) 63.6481 -DE/DX = 0.0 ! ! D14 D(24,1,10,11) -174.5537 -DE/DX = 0.0 ! ! D15 D(24,1,10,12) -57.4489 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -178.8757 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) -0.3098 -DE/DX = 0.0 ! ! D18 D(22,2,3,4) 2.1271 -DE/DX = 0.0 ! ! D19 D(22,2,3,8) -179.3069 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 177.3621 -DE/DX = 0.0 ! ! D21 D(2,3,4,21) -0.1014 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) -1.1636 -DE/DX = 0.0 ! ! D23 D(8,3,4,21) -178.6271 -DE/DX = 0.0 ! ! D24 D(2,3,8,7) -176.9809 -DE/DX = 0.0 ! ! D25 D(2,3,8,9) 0.4075 -DE/DX = 0.0 ! ! D26 D(4,3,8,7) 1.4907 -DE/DX = 0.0 ! ! D27 D(4,3,8,9) 178.8791 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 5.2549 -DE/DX = 0.0 ! ! D29 D(3,4,5,20) -176.887 -DE/DX = 0.0 ! ! D30 D(21,4,5,6) -177.3854 -DE/DX = 0.0 ! ! D31 D(21,4,5,20) 0.4728 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) -9.4366 -DE/DX = 0.0 ! ! D33 D(4,5,6,16) -143.8503 -DE/DX = 0.0 ! ! D34 D(4,5,6,19) 108.484 -DE/DX = 0.0 ! ! D35 D(20,5,6,7) 172.6157 -DE/DX = 0.0 ! ! D36 D(20,5,6,16) 38.202 -DE/DX = 0.0 ! ! D37 D(20,5,6,19) -69.4637 -DE/DX = 0.0 ! ! D38 D(5,6,7,8) 10.0165 -DE/DX = 0.0 ! ! D39 D(5,6,7,15) -171.8252 -DE/DX = 0.0 ! ! D40 D(16,6,7,8) 144.4919 -DE/DX = 0.0 ! ! D41 D(16,6,7,15) -37.3498 -DE/DX = 0.0 ! ! D42 D(19,6,7,8) -107.9826 -DE/DX = 0.0 ! ! D43 D(19,6,7,15) 70.1757 -DE/DX = 0.0 ! ! D44 D(5,6,16,17) -22.8235 -DE/DX = 0.0 ! ! D45 D(5,6,16,18) 159.7162 -DE/DX = 0.0 ! ! D46 D(7,6,16,17) -159.4337 -DE/DX = 0.0 ! ! D47 D(7,6,16,18) 23.1059 -DE/DX = 0.0 ! ! D48 D(19,6,16,17) 88.9796 -DE/DX = 0.0 ! ! D49 D(19,6,16,18) -88.4807 -DE/DX = 0.0 ! ! D50 D(6,7,8,3) -6.0494 -DE/DX = 0.0 ! ! D51 D(6,7,8,9) 176.6112 -DE/DX = 0.0 ! ! D52 D(15,7,8,3) 175.87 -DE/DX = 0.0 ! ! D53 D(15,7,8,9) -1.4694 -DE/DX = 0.0 ! ! D54 D(3,8,9,10) -28.038 -DE/DX = 0.0 ! ! D55 D(3,8,9,13) -151.6646 -DE/DX = 0.0 ! ! D56 D(3,8,9,14) 92.8032 -DE/DX = 0.0 ! ! D57 D(7,8,9,10) 149.2257 -DE/DX = 0.0 ! ! D58 D(7,8,9,13) 25.5991 -DE/DX = 0.0 ! ! D59 D(7,8,9,14) -89.9331 -DE/DX = 0.0 ! ! D60 D(8,9,10,1) 55.239 -DE/DX = 0.0 ! ! D61 D(8,9,10,11) -66.6968 -DE/DX = 0.0 ! ! D62 D(8,9,10,12) 176.453 -DE/DX = 0.0 ! ! D63 D(13,9,10,1) 177.9318 -DE/DX = 0.0 ! ! D64 D(13,9,10,11) 55.996 -DE/DX = 0.0 ! ! D65 D(13,9,10,12) -60.8542 -DE/DX = 0.0 ! ! D66 D(14,9,10,1) -64.8795 -DE/DX = 0.0 ! ! D67 D(14,9,10,11) 173.1847 -DE/DX = 0.0 ! ! D68 D(14,9,10,12) 56.3345 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.054146 0.114025 -0.047158 2 6 0 -0.129044 0.096628 1.460158 3 6 0 1.189624 0.015976 2.237410 4 6 0 1.091838 -0.023802 3.651371 5 6 0 2.216871 -0.150163 4.416384 6 6 0 3.538185 -0.127564 3.768065 7 6 0 3.578143 -0.181734 2.298047 8 6 0 2.435976 -0.046669 1.542200 9 6 0 2.470123 -0.024873 0.028187 10 6 0 1.189001 -0.610360 -0.583873 11 1 0 1.125899 -1.682945 -0.361612 12 1 0 1.228752 -0.517560 -1.672626 13 1 0 3.356343 -0.562569 -0.323994 14 1 0 2.590345 1.018275 -0.299151 15 1 0 4.552762 -0.302258 1.833078 16 7 0 4.584838 -1.111987 4.452671 17 8 0 4.345878 -1.402716 5.603970 18 8 0 5.531328 -1.424562 3.763230 19 1 0 3.998504 0.846179 4.047395 20 1 0 2.177809 -0.233789 5.497987 21 1 0 0.100485 0.006666 4.091825 22 8 0 -1.157473 0.160704 2.102240 23 1 0 -0.987601 -0.304589 -0.434259 24 1 0 -0.036367 1.171643 -0.355314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509276 0.000000 3 C 2.603042 1.532811 0.000000 4 C 3.874454 2.511268 1.417896 0.000000 5 C 5.015029 3.781995 2.414698 1.366349 0.000000 6 C 5.245868 4.338808 2.807000 2.451325 1.471971 7 C 4.333703 3.810876 2.397455 2.835161 2.518215 8 C 2.958477 2.570328 1.428508 2.501165 2.884380 9 C 2.529210 2.970012 2.553823 3.876484 4.397284 10 C 1.535647 2.532812 2.889972 4.276772 5.125511 11 H 2.172669 2.839121 3.105690 4.342574 5.135064 12 H 2.164918 3.469174 3.946463 5.348596 6.179595 13 H 3.487957 3.970599 3.404435 4.606709 4.892816 14 H 2.806153 3.367443 3.066067 4.351789 4.872473 15 H 4.993213 4.713542 3.402272 3.919403 3.486114 16 N 6.578126 5.712842 4.207988 3.745300 2.556108 17 O 7.320926 6.280456 4.827872 4.037675 2.740788 18 O 6.934250 6.297457 4.822206 4.656577 3.610585 19 H 5.807356 4.928719 3.443122 3.059805 2.074383 20 H 5.987590 4.662060 3.416175 2.152537 1.085534 21 H 4.143262 2.643189 2.150620 1.085224 2.146864 22 O 2.416490 1.214102 2.355437 2.737380 4.103425 23 H 1.093812 2.118234 3.461342 4.592960 5.815602 24 H 1.101740 2.111915 3.092060 4.330757 5.439976 6 7 8 9 10 6 C 0.000000 7 C 1.471558 0.000000 8 C 2.485132 1.376261 0.000000 9 C 3.890756 2.530727 1.514555 0.000000 10 C 4.969016 3.767915 2.528415 1.535802 0.000000 11 H 5.029171 3.916749 2.831643 2.169812 1.097187 12 H 5.923402 4.625869 3.466156 2.162524 1.093423 13 H 4.119131 2.658821 2.143807 1.094775 2.183390 14 H 4.330542 3.026748 2.132723 1.099891 2.167322 15 H 2.191817 1.086556 2.151911 2.769830 4.153489 16 N 1.591621 2.553666 3.771386 5.022937 6.095090 17 O 2.376747 3.606846 4.688770 6.042041 6.991645 18 O 2.377992 2.739765 4.051268 5.027987 6.198067 19 H 1.112697 2.072082 3.084586 4.387335 5.609230 20 H 2.203302 3.493317 3.968616 5.481588 6.173214 21 H 3.455520 3.917556 3.458027 4.704183 4.840221 22 O 4.990719 4.752017 3.642736 4.182773 3.649066 23 H 6.178479 5.322275 3.961539 3.499708 2.203061 24 H 5.609599 4.683656 3.346239 2.803786 2.174695 11 12 13 14 15 11 H 0.000000 12 H 1.757116 0.000000 13 H 2.496304 2.519420 0.000000 14 H 3.073286 2.469647 1.756826 0.000000 15 H 4.297249 4.835841 2.480351 3.184539 0.000000 16 N 5.955466 7.009702 4.962619 5.576364 2.742072 17 O 6.784906 7.965477 6.068425 6.617396 3.933629 18 O 6.040603 6.991662 4.709458 5.578510 2.437754 19 H 5.838464 6.499996 4.637454 4.572198 2.555252 20 H 6.127109 7.238710 5.949159 5.945137 4.367683 21 H 4.872306 5.897177 5.515804 5.148148 5.002014 22 O 3.831893 4.517049 5.175352 4.533018 5.735292 23 H 2.524288 2.547770 4.352994 3.817057 5.986355 24 H 3.082137 2.487819 3.810374 2.631784 5.293538 16 17 18 19 20 16 N 0.000000 17 O 1.211245 0.000000 18 O 1.211971 2.189541 0.000000 19 H 2.083854 2.757013 2.754371 0.000000 20 H 2.767256 2.465390 3.958966 2.566219 0.000000 21 H 4.635841 4.721896 5.625873 3.987645 2.519997 22 O 6.333910 6.707702 7.071918 5.553162 4.776068 23 H 7.455606 8.130934 7.833881 6.802260 6.724313 24 H 7.048916 7.832270 7.396073 5.980799 6.413964 21 22 23 24 21 H 0.000000 22 O 2.358948 0.000000 23 H 4.665432 2.584412 0.000000 24 H 4.599233 2.884172 1.757936 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.404870 -0.260408 0.089982 2 6 0 -2.435631 0.896399 0.072978 3 6 0 -0.951449 0.578322 -0.140418 4 6 0 -0.057951 1.679200 -0.127836 5 6 0 1.287063 1.476243 -0.256894 6 6 0 1.790913 0.119496 -0.525356 7 6 0 0.834105 -0.994671 -0.432449 8 6 0 -0.518466 -0.772539 -0.308741 9 6 0 -1.522174 -1.906559 -0.287574 10 6 0 -2.753968 -1.567723 0.564812 11 1 0 -2.465664 -1.483947 1.620123 12 1 0 -3.478035 -2.384601 0.501470 13 1 0 -1.033928 -2.818555 0.070772 14 1 0 -1.835640 -2.109119 -1.322209 15 1 0 1.238131 -2.001274 -0.496624 16 7 0 3.171868 -0.187748 0.203906 17 8 0 3.829363 0.785690 0.499260 18 8 0 3.436646 -1.362503 0.340721 19 1 0 2.143388 0.128180 -1.580713 20 1 0 2.005220 2.288444 -0.202437 21 1 0 -0.475177 2.668715 0.028670 22 8 0 -2.748721 2.062807 0.197515 23 1 0 -4.263920 0.030679 0.701313 24 1 0 -3.781200 -0.378800 -0.938701 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4862980 0.4247808 0.3432692 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.36866 -19.36847 -19.32156 -14.75788 -10.45661 Alpha occ. eigenvalues -- -10.45351 -10.44299 -10.43385 -10.43282 -10.41747 Alpha occ. eigenvalues -- -10.40378 -10.36195 -10.34657 -10.34428 -1.41296 Alpha occ. eigenvalues -- -1.24875 -1.21958 -1.08765 -1.01392 -0.98314 Alpha occ. eigenvalues -- -0.94764 -0.89816 -0.86876 -0.81844 -0.79507 Alpha occ. eigenvalues -- -0.77633 -0.73594 -0.72663 -0.72252 -0.69358 Alpha occ. eigenvalues -- -0.67417 -0.66949 -0.65258 -0.63629 -0.62547 Alpha occ. eigenvalues -- -0.61677 -0.59541 -0.58774 -0.58407 -0.56797 Alpha occ. eigenvalues -- -0.56087 -0.52226 -0.51067 -0.50042 -0.49855 Alpha occ. eigenvalues -- -0.49024 -0.47928 -0.47323 -0.46008 -0.42327 Alpha virt. eigenvalues -- -0.33479 -0.23314 -0.21179 -0.19135 -0.10918 Alpha virt. eigenvalues -- -0.09019 -0.04729 -0.04513 -0.03445 -0.02021 Alpha virt. eigenvalues -- -0.00646 -0.00330 0.01066 0.01930 0.02543 Alpha virt. eigenvalues -- 0.03243 0.03704 0.04074 0.06841 0.07720 Alpha virt. eigenvalues -- 0.09317 0.10761 0.11571 0.12323 0.16247 Alpha virt. eigenvalues -- 0.18385 0.19711 0.24125 0.28017 0.29357 Alpha virt. eigenvalues -- 0.31662 0.32558 0.33246 0.35215 0.35780 Alpha virt. eigenvalues -- 0.36550 0.38020 0.39642 0.39938 0.41574 Alpha virt. eigenvalues -- 0.42021 0.43120 0.44541 0.45513 0.48019 Alpha virt. eigenvalues -- 0.48690 0.50987 0.51711 0.52413 0.55174 Alpha virt. eigenvalues -- 0.55792 0.58214 0.58878 0.59971 0.61812 Alpha virt. eigenvalues -- 0.62819 0.64593 0.65726 0.65999 0.66839 Alpha virt. eigenvalues -- 0.68092 0.68696 0.68979 0.72619 0.73640 Alpha virt. eigenvalues -- 0.74054 0.75924 0.77280 0.77418 0.78766 Alpha virt. eigenvalues -- 0.79820 0.80026 0.81147 0.83541 0.83952 Alpha virt. eigenvalues -- 0.85545 0.88187 0.88719 0.90902 0.93133 Alpha virt. eigenvalues -- 0.94121 0.96667 0.98777 1.02745 1.04477 Alpha virt. eigenvalues -- 1.06810 1.10976 1.11920 1.16046 1.18777 Alpha virt. eigenvalues -- 1.21020 1.23662 1.24875 1.25537 1.27036 Alpha virt. eigenvalues -- 1.29659 1.30296 1.32772 1.34562 1.45062 Alpha virt. eigenvalues -- 1.45987 1.47857 1.48767 1.50717 1.53941 Alpha virt. eigenvalues -- 1.55360 1.56003 1.58524 1.59158 1.61234 Alpha virt. eigenvalues -- 1.62925 1.64152 1.64722 1.65854 1.69825 Alpha virt. eigenvalues -- 1.70683 1.72623 1.74394 1.75170 1.77294 Alpha virt. eigenvalues -- 1.78015 1.78860 1.81087 1.81980 1.83686 Alpha virt. eigenvalues -- 1.86238 1.87528 1.89041 1.90765 1.95041 Alpha virt. eigenvalues -- 1.98049 1.99302 2.00269 2.03281 2.03870 Alpha virt. eigenvalues -- 2.07442 2.10929 2.13309 2.14577 2.17748 Alpha virt. eigenvalues -- 2.21121 2.24326 2.25969 2.27119 2.30350 Alpha virt. eigenvalues -- 2.33101 2.37164 2.39029 2.41211 2.43773 Alpha virt. eigenvalues -- 2.44203 2.46832 2.50381 2.53787 2.56546 Alpha virt. eigenvalues -- 2.59393 2.60201 2.68509 2.71289 2.73481 Alpha virt. eigenvalues -- 2.73702 2.79527 2.83330 2.89363 2.95970 Alpha virt. eigenvalues -- 3.13615 3.50147 3.65451 3.73177 3.78891 Alpha virt. eigenvalues -- 3.89655 3.91604 4.00278 4.01938 4.11138 Alpha virt. eigenvalues -- 4.16412 4.24461 4.32574 4.42169 4.54179 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.283758 0.351238 -0.116734 0.008976 -0.000107 -0.000010 2 C 0.351238 4.568362 0.238867 -0.041863 0.006531 -0.000323 3 C -0.116734 0.238867 5.185244 0.417901 -0.004819 -0.043924 4 C 0.008976 -0.041863 0.417901 5.028219 0.465725 -0.021211 5 C -0.000107 0.006531 -0.004819 0.465725 5.032694 0.333327 6 C -0.000010 -0.000323 -0.043924 -0.021211 0.333327 5.419716 7 C -0.000062 0.005856 -0.001866 -0.033836 -0.053021 0.302165 8 C -0.013649 -0.022261 0.431692 -0.063320 -0.018282 -0.017029 9 C -0.040078 -0.020786 -0.050578 0.007070 -0.000419 0.006177 10 C 0.317580 -0.026250 0.001006 -0.000651 -0.000003 -0.000148 11 H -0.040429 -0.002526 0.000963 -0.000232 -0.000002 -0.000016 12 H -0.024417 0.002771 0.000204 0.000017 0.000000 0.000001 13 H 0.003791 0.000255 0.003245 -0.000130 -0.000000 0.000393 14 H -0.003666 0.000389 -0.001573 -0.000291 0.000039 -0.000416 15 H 0.000014 -0.000050 0.004152 -0.000003 0.003371 -0.038327 16 N -0.000000 0.000001 -0.000170 0.001455 -0.025047 0.156888 17 O -0.000000 -0.000000 -0.000006 0.001131 0.007911 -0.106073 18 O -0.000000 -0.000000 0.000013 0.000015 0.003831 -0.107877 19 H -0.000001 0.000012 0.000674 -0.002213 -0.019059 0.331327 20 H 0.000001 -0.000050 0.002772 -0.022195 0.357462 -0.035390 21 H 0.000723 -0.008052 -0.038750 0.363815 -0.036695 0.003973 22 O -0.072026 0.554857 -0.088609 0.003655 0.001387 -0.000025 23 H 0.359814 -0.022795 0.005167 -0.000134 0.000001 0.000000 24 H 0.359785 -0.027341 0.002062 -0.000282 0.000002 0.000000 7 8 9 10 11 12 1 C -0.000062 -0.013649 -0.040078 0.317580 -0.040429 -0.024417 2 C 0.005856 -0.022261 -0.020786 -0.026250 -0.002526 0.002771 3 C -0.001866 0.431692 -0.050578 0.001006 0.000963 0.000204 4 C -0.033836 -0.063320 0.007070 -0.000651 -0.000232 0.000017 5 C -0.053021 -0.018282 -0.000419 -0.000003 -0.000002 0.000000 6 C 0.302165 -0.017029 0.006177 -0.000148 -0.000016 0.000001 7 C 5.163218 0.483280 -0.065301 0.003541 0.000137 -0.000129 8 C 0.483280 4.802254 0.362181 -0.033577 -0.002063 0.003760 9 C -0.065301 0.362181 5.155992 0.343123 -0.042216 -0.026327 10 C 0.003541 -0.033577 0.343123 5.060278 0.383772 0.375919 11 H 0.000137 -0.002063 -0.042216 0.383772 0.544244 -0.027303 12 H -0.000129 0.003760 -0.026327 0.375919 -0.027303 0.505079 13 H -0.003227 -0.037074 0.375527 -0.027179 -0.003091 -0.001996 14 H -0.001912 -0.028653 0.362217 -0.033253 0.004827 -0.004027 15 H 0.351845 -0.022995 -0.005133 0.000121 -0.000004 -0.000003 16 N -0.024605 0.001066 -0.000033 0.000001 0.000000 -0.000000 17 O 0.004019 0.000043 0.000000 -0.000000 0.000000 0.000000 18 O 0.007824 0.001446 -0.000009 0.000000 -0.000000 0.000000 19 H -0.018219 -0.002603 -0.000151 0.000001 0.000000 0.000000 20 H 0.003132 0.000304 0.000004 -0.000000 0.000000 0.000000 21 H -0.000201 0.004245 -0.000071 -0.000033 -0.000004 0.000000 22 O -0.000099 0.003996 0.000117 0.002397 0.000050 -0.000049 23 H 0.000005 0.000068 0.003662 -0.025503 -0.002574 -0.001940 24 H -0.000018 -0.000438 -0.002654 -0.036199 0.004616 -0.004561 13 14 15 16 17 18 1 C 0.003791 -0.003666 0.000014 -0.000000 -0.000000 -0.000000 2 C 0.000255 0.000389 -0.000050 0.000001 -0.000000 -0.000000 3 C 0.003245 -0.001573 0.004152 -0.000170 -0.000006 0.000013 4 C -0.000130 -0.000291 -0.000003 0.001455 0.001131 0.000015 5 C -0.000000 0.000039 0.003371 -0.025047 0.007911 0.003831 6 C 0.000393 -0.000416 -0.038327 0.156888 -0.106073 -0.107877 7 C -0.003227 -0.001912 0.351845 -0.024605 0.004019 0.007824 8 C -0.037074 -0.028653 -0.022995 0.001066 0.000043 0.001446 9 C 0.375527 0.362217 -0.005133 -0.000033 0.000000 -0.000009 10 C -0.027179 -0.033253 0.000121 0.000001 -0.000000 0.000000 11 H -0.003091 0.004827 -0.000004 0.000000 0.000000 -0.000000 12 H -0.001996 -0.004027 -0.000003 -0.000000 0.000000 0.000000 13 H 0.509757 -0.025284 0.003783 -0.000001 -0.000000 -0.000001 14 H -0.025284 0.520769 0.000342 -0.000000 0.000000 -0.000000 15 H 0.003783 0.000342 0.443619 -0.003989 0.000143 0.012424 16 N -0.000001 -0.000000 -0.003989 5.804947 0.302510 0.300272 17 O -0.000000 0.000000 0.000143 0.302510 8.158857 -0.085279 18 O -0.000001 -0.000000 0.012424 0.300272 -0.085279 8.164666 19 H -0.000014 0.000026 0.000028 -0.021979 -0.001131 -0.001220 20 H -0.000000 0.000000 -0.000079 -0.003748 0.010469 0.000112 21 H 0.000001 -0.000001 0.000009 -0.000029 0.000003 0.000000 22 O 0.000002 -0.000007 0.000000 -0.000000 0.000000 -0.000000 23 H -0.000101 -0.000022 -0.000000 0.000000 -0.000000 -0.000000 24 H -0.000007 0.004629 -0.000001 0.000000 0.000000 -0.000000 19 20 21 22 23 24 1 C -0.000001 0.000001 0.000723 -0.072026 0.359814 0.359785 2 C 0.000012 -0.000050 -0.008052 0.554857 -0.022795 -0.027341 3 C 0.000674 0.002772 -0.038750 -0.088609 0.005167 0.002062 4 C -0.002213 -0.022195 0.363815 0.003655 -0.000134 -0.000282 5 C -0.019059 0.357462 -0.036695 0.001387 0.000001 0.000002 6 C 0.331327 -0.035390 0.003973 -0.000025 0.000000 0.000000 7 C -0.018219 0.003132 -0.000201 -0.000099 0.000005 -0.000018 8 C -0.002603 0.000304 0.004245 0.003996 0.000068 -0.000438 9 C -0.000151 0.000004 -0.000071 0.000117 0.003662 -0.002654 10 C 0.000001 -0.000000 -0.000033 0.002397 -0.025503 -0.036199 11 H 0.000000 0.000000 -0.000004 0.000050 -0.002574 0.004616 12 H 0.000000 0.000000 0.000000 -0.000049 -0.001940 -0.004561 13 H -0.000014 -0.000000 0.000001 0.000002 -0.000101 -0.000007 14 H 0.000026 0.000000 -0.000001 -0.000007 -0.000022 0.004629 15 H 0.000028 -0.000079 0.000009 0.000000 -0.000000 -0.000001 16 N -0.021979 -0.003748 -0.000029 -0.000000 0.000000 0.000000 17 O -0.001131 0.010469 0.000003 0.000000 -0.000000 0.000000 18 O -0.001220 0.000112 0.000000 -0.000000 -0.000000 -0.000000 19 H 0.421005 -0.000021 -0.000126 0.000000 -0.000000 0.000000 20 H -0.000021 0.430105 -0.002994 0.000006 -0.000000 -0.000000 21 H -0.000126 -0.002994 0.448843 0.018274 -0.000013 -0.000020 22 O 0.000000 0.000006 0.018274 7.950091 0.001226 -0.000587 23 H -0.000000 -0.000000 -0.000013 0.001226 0.474801 -0.018011 24 H 0.000000 -0.000000 -0.000020 -0.000587 -0.018011 0.507951 Mulliken charges: 1 1 C -0.374501 2 C 0.443158 3 C 0.053067 4 C -0.111618 5 C -0.054826 6 C -0.183197 7 C -0.122525 8 C 0.167609 9 C -0.362315 10 C -0.304941 11 H 0.181851 12 H 0.203002 13 H 0.201354 14 H 0.205867 15 H 0.250734 16 N 0.512461 17 O -0.292599 18 O -0.296218 19 H 0.313663 20 H 0.260109 21 H 0.247100 22 O -0.374657 23 H 0.226348 24 H 0.211074 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.062921 2 C 0.443158 3 C 0.053067 4 C 0.135482 5 C 0.205283 6 C 0.130466 7 C 0.128209 8 C 0.167609 9 C 0.044906 10 C 0.079912 16 N 0.512461 17 O -0.292599 18 O -0.296218 22 O -0.374657 Electronic spatial extent (au): = 3030.3118 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2571 Y= -1.3745 Z= -2.5452 Tot= 3.1540 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.5442 YY= -68.3643 ZZ= -72.8317 XY= 11.1960 XZ= -5.4602 YZ= -0.0638 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.3692 YY= -0.4509 ZZ= -4.9183 XY= 11.1960 XZ= -5.4602 YZ= -0.0638 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -38.5993 YYY= -2.4557 ZZZ= 0.8785 XYY= 12.5034 XXY= -19.3610 XXZ= -15.1170 XZZ= 8.2198 YZZ= -0.5063 YYZ= -2.4483 XYZ= 0.9286 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2628.8774 YYYY= -768.9587 ZZZZ= -140.0008 XXXY= 70.9807 XXXZ= -50.5069 YYYX= 44.1626 YYYZ= 1.2529 ZZZX= 2.1960 ZZZY= 2.3717 XXYY= -612.9799 XXZZ= -445.2631 YYZZ= -164.0019 XXYZ= -5.1885 YYXZ= 0.0143 ZZXY= -6.2493 N-N= 8.612321228496D+02 E-N=-3.259193785181D+03 KE= 6.609627927334D+02 B after Tr= -0.128719 0.108269 -0.003275 Rot= 0.999467 0.002859 -0.010776 0.030683 Ang= 3.74 deg. Final structure in terms of initial Z-matrix: C C,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,3,B7,4,A6,5,D5,0 C,8,B8,3,A7,4,D6,0 C,1,B9,2,A8,3,D7,0 H,10,B10,1,A9,2,D8,0 H,10,B11,1,A10,2,D9,0 H,9,B12,10,A11,1,D10,0 H,9,B13,10,A12,1,D11,0 H,7,B14,8,A13,3,D12,0 N,6,B15,5,A14,4,D13,0 O,16,B16,6,A15,5,D14,0 O,16,B17,6,A16,5,D15,0 H,6,B18,5,A17,4,D16,0 H,5,B19,6,A18,7,D17,0 H,4,B20,5,A19,6,D18,0 O,2,B21,3,A20,4,D19,0 H,1,B22,2,A21,3,D20,0 H,1,B23,2,A22,3,D21,0 Variables: B1=1.50927643 B2=1.53281051 B3=1.41789603 B4=1.36634922 B5=1.47197082 B6=1.47155814 B7=1.42850761 B8=1.51455512 B9=1.53564652 B10=1.09718663 B11=1.09342346 B12=1.09477541 B13=1.09989148 B14=1.08655619 B15=1.59162119 B16=1.21124471 B17=1.21197146 B18=1.11269654 B19=1.08553432 B20=1.08522388 B21=1.21410178 B22=1.09381199 B23=1.10173963 A1=117.66700745 A2=116.60357811 A3=120.27503085 A4=119.41225354 A5=117.63201755 A6=122.97400125 A7=120.36685512 A8=112.56836724 A9=110.1072743 A10=109.71893676 A11=111.08910003 A12=109.51965633 A13=121.35070737 A14=113.03864916 A15=115.31313266 A16=115.3652011 A17=105.91566594 A18=118.18578102 A19=121.83795291 A20=117.60266347 A21=107.85926964 A22=106.92991739 D1=-178.87573351 D2=177.36213724 D3=5.25487062 D4=-9.43663629 D5=-1.16356392 D6=178.8790747 D7=27.98206697 D8=66.31261687 D9=-176.58258382 D10=177.93181153 D11=-64.87952659 D12=175.87002102 D13=-143.85033208 D14=-22.82348017 D15=159.71615052 D16=108.48395821 D17=172.61572669 D18=-177.38537975 D19=2.12711511 D20=152.99766434 D21=-92.92539958 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-13\FOpt\RB3LYP\6-31G(d)\C10H10N1O3(1+)\BESSELMAN\10 -Feb-2021\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C10H10O3N(+ 1) para-arenium 2\\1,1\C,-0.0541455566,0.1140253861,-0.0471582703\C,-0 .1290435167,0.0966280319,1.4601582087\C,1.1896236018,0.0159761634,2.23 74100128\C,1.091838497,-0.0238020839,3.6513707345\C,2.2168711833,-0.15 01626194,4.4163835805\C,3.5381849022,-0.1275636563,3.7680646473\C,3.57 81432863,-0.181733585,2.2980468602\C,2.4359755099,-0.0466685969,1.5422 003081\C,2.4701232595,-0.0248729846,0.0281870717\C,1.1890007626,-0.610 3604342,-0.5838729398\H,1.1258994298,-1.6829446229,-0.3616121211\H,1.2 287519823,-0.5175602919,-1.6726258196\H,3.3563425185,-0.5625691896,-0. 3239938539\H,2.5903447132,1.0182750794,-0.2991509669\H,4.5527620493,-0 .3022584104,1.8330776293\N,4.5848382391,-1.1119867933,4.4526710138\O,4 .345878041,-1.4027158224,5.603969586\O,5.5313279635,-1.4245619059,3.76 32300741\H,3.9985041856,0.8461787962,4.0473949066\H,2.1778087165,-0.23 37890551,5.4979867908\H,0.1004847508,0.0066662916,4.0918253746\O,-1.15 74733555,0.1607043843,2.1022403136\H,-0.9876012992,-0.3045886589,-0.43 42594577\H,-0.0363666144,1.1716427217,-0.3553135782\\Version=ES64L-G16 RevC.01\State=1-A\HF=-667.0967657\RMSD=7.367e-09\RMSF=1.307e-05\Dipole =0.2096157,1.0030747,-0.6997699\Quadrupole=-5.0503231,-5.059799,10.110 1221,3.1147675,3.3563258,1.6888677\PG=C01 [X(C10H10N1O3)]\\@ The archive entry for this job was punched. IF GOD HAD MEANT MAN TO SEE THE SUN RISE, HE WOULD HAVE SCHEDULED IT FOR A LATER HOUR. Job cpu time: 0 days 2 hours 30 minutes 4.3 seconds. Elapsed time: 0 days 0 hours 12 minutes 35.6 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Wed Feb 10 10:56:50 2021. 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=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=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=2,28=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-13362/572037/Gau-18576.chk" ---------------------------- C10H10O3N(+1) para-arenium 2 ---------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0541455566,0.1140253861,-0.0471582703 C,0,-0.1290435167,0.0966280319,1.4601582087 C,0,1.1896236018,0.0159761634,2.2374100128 C,0,1.091838497,-0.0238020839,3.6513707345 C,0,2.2168711833,-0.1501626194,4.4163835805 C,0,3.5381849022,-0.1275636563,3.7680646473 C,0,3.5781432863,-0.181733585,2.2980468602 C,0,2.4359755099,-0.0466685969,1.5422003081 C,0,2.4701232595,-0.0248729846,0.0281870717 C,0,1.1890007626,-0.6103604342,-0.5838729398 H,0,1.1258994298,-1.6829446229,-0.3616121211 H,0,1.2287519823,-0.5175602919,-1.6726258196 H,0,3.3563425185,-0.5625691896,-0.3239938539 H,0,2.5903447132,1.0182750794,-0.2991509669 H,0,4.5527620493,-0.3022584104,1.8330776293 N,0,4.5848382391,-1.1119867933,4.4526710138 O,0,4.345878041,-1.4027158224,5.603969586 O,0,5.5313279635,-1.4245619059,3.7632300741 H,0,3.9985041856,0.8461787962,4.0473949066 H,0,2.1778087165,-0.2337890551,5.4979867908 H,0,0.1004847508,0.0066662916,4.0918253746 O,0,-1.1574733555,0.1607043843,2.1022403136 H,0,-0.9876012992,-0.3045886589,-0.4342594577 H,0,-0.0363666144,1.1716427217,-0.3553135782 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5093 calculate D2E/DX2 analytically ! ! R2 R(1,10) 1.5356 calculate D2E/DX2 analytically ! ! R3 R(1,23) 1.0938 calculate D2E/DX2 analytically ! ! R4 R(1,24) 1.1017 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5328 calculate D2E/DX2 analytically ! ! R6 R(2,22) 1.2141 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4179 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4285 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3663 calculate D2E/DX2 analytically ! ! R10 R(4,21) 1.0852 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.472 calculate D2E/DX2 analytically ! ! R12 R(5,20) 1.0855 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.4716 calculate D2E/DX2 analytically ! ! R14 R(6,16) 1.5916 calculate D2E/DX2 analytically ! ! R15 R(6,19) 1.1127 calculate D2E/DX2 analytically ! ! R16 R(7,8) 1.3763 calculate D2E/DX2 analytically ! ! R17 R(7,15) 1.0866 calculate D2E/DX2 analytically ! ! R18 R(8,9) 1.5146 calculate D2E/DX2 analytically ! ! R19 R(9,10) 1.5358 calculate D2E/DX2 analytically ! ! R20 R(9,13) 1.0948 calculate D2E/DX2 analytically ! ! R21 R(9,14) 1.0999 calculate D2E/DX2 analytically ! ! R22 R(10,11) 1.0972 calculate D2E/DX2 analytically ! ! R23 R(10,12) 1.0934 calculate D2E/DX2 analytically ! ! R24 R(16,17) 1.2112 calculate D2E/DX2 analytically ! ! R25 R(16,18) 1.212 calculate D2E/DX2 analytically ! ! A1 A(2,1,10) 112.5684 calculate D2E/DX2 analytically ! ! A2 A(2,1,23) 107.8593 calculate D2E/DX2 analytically ! ! A3 A(2,1,24) 106.9299 calculate D2E/DX2 analytically ! ! A4 A(10,1,23) 112.7448 calculate D2E/DX2 analytically ! ! A5 A(10,1,24) 109.999 calculate D2E/DX2 analytically ! ! A6 A(23,1,24) 106.3898 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 117.667 calculate D2E/DX2 analytically ! ! A8 A(1,2,22) 124.7219 calculate D2E/DX2 analytically ! ! A9 A(3,2,22) 117.6027 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 116.6036 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 120.4059 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 122.974 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.275 calculate D2E/DX2 analytically ! ! A14 A(3,4,21) 117.8365 calculate D2E/DX2 analytically ! ! A15 A(5,4,21) 121.838 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.4123 calculate D2E/DX2 analytically ! ! A17 A(4,5,20) 122.3685 calculate D2E/DX2 analytically ! ! A18 A(6,5,20) 118.1858 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 117.632 calculate D2E/DX2 analytically ! ! A20 A(5,6,16) 113.0386 calculate D2E/DX2 analytically ! ! A21 A(5,6,19) 105.9157 calculate D2E/DX2 analytically ! ! A22 A(7,6,16) 112.8958 calculate D2E/DX2 analytically ! ! A23 A(7,6,19) 105.7688 calculate D2E/DX2 analytically ! ! A24 A(16,6,19) 99.2787 calculate D2E/DX2 analytically ! ! A25 A(6,7,8) 121.4988 calculate D2E/DX2 analytically ! ! A26 A(6,7,15) 117.1242 calculate D2E/DX2 analytically ! ! A27 A(8,7,15) 121.3507 calculate D2E/DX2 analytically ! ! A28 A(3,8,7) 117.4584 calculate D2E/DX2 analytically ! ! A29 A(3,8,9) 120.3669 calculate D2E/DX2 analytically ! ! A30 A(7,8,9) 122.1209 calculate D2E/DX2 analytically ! ! A31 A(8,9,10) 111.9682 calculate D2E/DX2 analytically ! ! A32 A(8,9,13) 109.4364 calculate D2E/DX2 analytically ! ! A33 A(8,9,14) 108.2773 calculate D2E/DX2 analytically ! ! A34 A(10,9,13) 111.0891 calculate D2E/DX2 analytically ! ! A35 A(10,9,14) 109.5197 calculate D2E/DX2 analytically ! ! A36 A(13,9,14) 106.3551 calculate D2E/DX2 analytically ! ! A37 A(1,10,9) 110.865 calculate D2E/DX2 analytically ! ! A38 A(1,10,11) 110.1073 calculate D2E/DX2 analytically ! ! A39 A(1,10,12) 109.7189 calculate D2E/DX2 analytically ! ! A40 A(9,10,11) 109.8721 calculate D2E/DX2 analytically ! ! A41 A(9,10,12) 109.5205 calculate D2E/DX2 analytically ! ! A42 A(11,10,12) 106.6645 calculate D2E/DX2 analytically ! ! A43 A(6,16,17) 115.3131 calculate D2E/DX2 analytically ! ! A44 A(6,16,18) 115.3652 calculate D2E/DX2 analytically ! ! A45 A(17,16,18) 129.2623 calculate D2E/DX2 analytically ! ! D1 D(10,1,2,3) 27.9821 calculate D2E/DX2 analytically ! ! D2 D(10,1,2,22) -153.0992 calculate D2E/DX2 analytically ! ! D3 D(23,1,2,3) 152.9977 calculate D2E/DX2 analytically ! ! D4 D(23,1,2,22) -28.0836 calculate D2E/DX2 analytically ! ! D5 D(24,1,2,3) -92.9254 calculate D2E/DX2 analytically ! ! D6 D(24,1,2,22) 85.9933 calculate D2E/DX2 analytically ! ! D7 D(2,1,10,9) -55.4856 calculate D2E/DX2 analytically ! ! D8 D(2,1,10,11) 66.3126 calculate D2E/DX2 analytically ! ! D9 D(2,1,10,12) -176.5826 calculate D2E/DX2 analytically ! ! D10 D(23,1,10,9) -177.7856 calculate D2E/DX2 analytically ! ! D11 D(23,1,10,11) -55.9874 calculate D2E/DX2 analytically ! ! D12 D(23,1,10,12) 61.1174 calculate D2E/DX2 analytically ! ! D13 D(24,1,10,9) 63.6481 calculate D2E/DX2 analytically ! ! D14 D(24,1,10,11) -174.5537 calculate D2E/DX2 analytically ! ! D15 D(24,1,10,12) -57.4489 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -178.8757 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,8) -0.3098 calculate D2E/DX2 analytically ! ! D18 D(22,2,3,4) 2.1271 calculate D2E/DX2 analytically ! ! D19 D(22,2,3,8) -179.3069 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 177.3621 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,21) -0.1014 calculate D2E/DX2 analytically ! ! D22 D(8,3,4,5) -1.1636 calculate D2E/DX2 analytically ! ! D23 D(8,3,4,21) -178.6271 calculate D2E/DX2 analytically ! ! D24 D(2,3,8,7) -176.9809 calculate D2E/DX2 analytically ! ! D25 D(2,3,8,9) 0.4075 calculate D2E/DX2 analytically ! ! D26 D(4,3,8,7) 1.4907 calculate D2E/DX2 analytically ! ! D27 D(4,3,8,9) 178.8791 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) 5.2549 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,20) -176.887 calculate D2E/DX2 analytically ! ! D30 D(21,4,5,6) -177.3854 calculate D2E/DX2 analytically ! ! D31 D(21,4,5,20) 0.4728 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,7) -9.4366 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,16) -143.8503 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,19) 108.484 calculate D2E/DX2 analytically ! ! D35 D(20,5,6,7) 172.6157 calculate D2E/DX2 analytically ! ! D36 D(20,5,6,16) 38.202 calculate D2E/DX2 analytically ! ! D37 D(20,5,6,19) -69.4637 calculate D2E/DX2 analytically ! ! D38 D(5,6,7,8) 10.0165 calculate D2E/DX2 analytically ! ! D39 D(5,6,7,15) -171.8252 calculate D2E/DX2 analytically ! ! D40 D(16,6,7,8) 144.4919 calculate D2E/DX2 analytically ! ! D41 D(16,6,7,15) -37.3498 calculate D2E/DX2 analytically ! ! D42 D(19,6,7,8) -107.9826 calculate D2E/DX2 analytically ! ! D43 D(19,6,7,15) 70.1757 calculate D2E/DX2 analytically ! ! D44 D(5,6,16,17) -22.8235 calculate D2E/DX2 analytically ! ! D45 D(5,6,16,18) 159.7162 calculate D2E/DX2 analytically ! ! D46 D(7,6,16,17) -159.4337 calculate D2E/DX2 analytically ! ! D47 D(7,6,16,18) 23.1059 calculate D2E/DX2 analytically ! ! D48 D(19,6,16,17) 88.9796 calculate D2E/DX2 analytically ! ! D49 D(19,6,16,18) -88.4807 calculate D2E/DX2 analytically ! ! D50 D(6,7,8,3) -6.0494 calculate D2E/DX2 analytically ! ! D51 D(6,7,8,9) 176.6112 calculate D2E/DX2 analytically ! ! D52 D(15,7,8,3) 175.87 calculate D2E/DX2 analytically ! ! D53 D(15,7,8,9) -1.4694 calculate D2E/DX2 analytically ! ! D54 D(3,8,9,10) -28.038 calculate D2E/DX2 analytically ! ! D55 D(3,8,9,13) -151.6646 calculate D2E/DX2 analytically ! ! D56 D(3,8,9,14) 92.8032 calculate D2E/DX2 analytically ! ! D57 D(7,8,9,10) 149.2257 calculate D2E/DX2 analytically ! ! D58 D(7,8,9,13) 25.5991 calculate D2E/DX2 analytically ! ! D59 D(7,8,9,14) -89.9331 calculate D2E/DX2 analytically ! ! D60 D(8,9,10,1) 55.239 calculate D2E/DX2 analytically ! ! D61 D(8,9,10,11) -66.6968 calculate D2E/DX2 analytically ! ! D62 D(8,9,10,12) 176.453 calculate D2E/DX2 analytically ! ! D63 D(13,9,10,1) 177.9318 calculate D2E/DX2 analytically ! ! D64 D(13,9,10,11) 55.996 calculate D2E/DX2 analytically ! ! D65 D(13,9,10,12) -60.8542 calculate D2E/DX2 analytically ! ! D66 D(14,9,10,1) -64.8795 calculate D2E/DX2 analytically ! ! D67 D(14,9,10,11) 173.1847 calculate D2E/DX2 analytically ! ! D68 D(14,9,10,12) 56.3345 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 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 -0.054146 0.114025 -0.047158 2 6 0 -0.129044 0.096628 1.460158 3 6 0 1.189624 0.015976 2.237410 4 6 0 1.091838 -0.023802 3.651371 5 6 0 2.216871 -0.150163 4.416384 6 6 0 3.538185 -0.127564 3.768065 7 6 0 3.578143 -0.181734 2.298047 8 6 0 2.435976 -0.046669 1.542200 9 6 0 2.470123 -0.024873 0.028187 10 6 0 1.189001 -0.610360 -0.583873 11 1 0 1.125899 -1.682945 -0.361612 12 1 0 1.228752 -0.517560 -1.672626 13 1 0 3.356343 -0.562569 -0.323994 14 1 0 2.590345 1.018275 -0.299151 15 1 0 4.552762 -0.302258 1.833078 16 7 0 4.584838 -1.111987 4.452671 17 8 0 4.345878 -1.402716 5.603970 18 8 0 5.531328 -1.424562 3.763230 19 1 0 3.998504 0.846179 4.047395 20 1 0 2.177809 -0.233789 5.497987 21 1 0 0.100485 0.006666 4.091825 22 8 0 -1.157473 0.160704 2.102240 23 1 0 -0.987601 -0.304589 -0.434259 24 1 0 -0.036367 1.171643 -0.355314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509276 0.000000 3 C 2.603042 1.532811 0.000000 4 C 3.874454 2.511268 1.417896 0.000000 5 C 5.015029 3.781995 2.414698 1.366349 0.000000 6 C 5.245868 4.338808 2.807000 2.451325 1.471971 7 C 4.333703 3.810876 2.397455 2.835161 2.518215 8 C 2.958477 2.570328 1.428508 2.501165 2.884380 9 C 2.529210 2.970012 2.553823 3.876484 4.397284 10 C 1.535647 2.532812 2.889972 4.276772 5.125511 11 H 2.172669 2.839121 3.105690 4.342574 5.135064 12 H 2.164918 3.469174 3.946463 5.348596 6.179595 13 H 3.487957 3.970599 3.404435 4.606709 4.892816 14 H 2.806153 3.367443 3.066067 4.351789 4.872473 15 H 4.993213 4.713542 3.402272 3.919403 3.486114 16 N 6.578126 5.712842 4.207988 3.745300 2.556108 17 O 7.320926 6.280456 4.827872 4.037675 2.740788 18 O 6.934250 6.297457 4.822206 4.656577 3.610585 19 H 5.807356 4.928719 3.443122 3.059805 2.074383 20 H 5.987590 4.662060 3.416175 2.152537 1.085534 21 H 4.143262 2.643189 2.150620 1.085224 2.146864 22 O 2.416490 1.214102 2.355437 2.737380 4.103425 23 H 1.093812 2.118234 3.461342 4.592960 5.815602 24 H 1.101740 2.111915 3.092060 4.330757 5.439976 6 7 8 9 10 6 C 0.000000 7 C 1.471558 0.000000 8 C 2.485132 1.376261 0.000000 9 C 3.890756 2.530727 1.514555 0.000000 10 C 4.969016 3.767915 2.528415 1.535802 0.000000 11 H 5.029171 3.916749 2.831643 2.169812 1.097187 12 H 5.923402 4.625869 3.466156 2.162524 1.093423 13 H 4.119131 2.658821 2.143807 1.094775 2.183390 14 H 4.330542 3.026748 2.132723 1.099891 2.167322 15 H 2.191817 1.086556 2.151911 2.769830 4.153489 16 N 1.591621 2.553666 3.771386 5.022937 6.095090 17 O 2.376747 3.606846 4.688770 6.042041 6.991645 18 O 2.377992 2.739765 4.051268 5.027987 6.198067 19 H 1.112697 2.072082 3.084586 4.387335 5.609230 20 H 2.203302 3.493317 3.968616 5.481588 6.173214 21 H 3.455520 3.917556 3.458027 4.704183 4.840221 22 O 4.990719 4.752017 3.642736 4.182773 3.649066 23 H 6.178479 5.322275 3.961539 3.499708 2.203061 24 H 5.609599 4.683656 3.346239 2.803786 2.174695 11 12 13 14 15 11 H 0.000000 12 H 1.757116 0.000000 13 H 2.496304 2.519420 0.000000 14 H 3.073286 2.469647 1.756826 0.000000 15 H 4.297249 4.835841 2.480351 3.184539 0.000000 16 N 5.955466 7.009702 4.962619 5.576364 2.742072 17 O 6.784906 7.965477 6.068425 6.617396 3.933629 18 O 6.040603 6.991662 4.709458 5.578510 2.437754 19 H 5.838464 6.499996 4.637454 4.572198 2.555252 20 H 6.127109 7.238710 5.949159 5.945137 4.367683 21 H 4.872306 5.897177 5.515804 5.148148 5.002014 22 O 3.831893 4.517049 5.175352 4.533018 5.735292 23 H 2.524288 2.547770 4.352994 3.817057 5.986355 24 H 3.082137 2.487819 3.810374 2.631784 5.293538 16 17 18 19 20 16 N 0.000000 17 O 1.211245 0.000000 18 O 1.211971 2.189541 0.000000 19 H 2.083854 2.757013 2.754371 0.000000 20 H 2.767256 2.465390 3.958966 2.566219 0.000000 21 H 4.635841 4.721896 5.625873 3.987645 2.519997 22 O 6.333910 6.707702 7.071918 5.553162 4.776068 23 H 7.455606 8.130934 7.833881 6.802260 6.724313 24 H 7.048916 7.832270 7.396073 5.980799 6.413964 21 22 23 24 21 H 0.000000 22 O 2.358948 0.000000 23 H 4.665432 2.584412 0.000000 24 H 4.599233 2.884172 1.757936 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.404870 -0.260408 0.089982 2 6 0 -2.435631 0.896399 0.072978 3 6 0 -0.951449 0.578322 -0.140418 4 6 0 -0.057951 1.679200 -0.127836 5 6 0 1.287063 1.476243 -0.256894 6 6 0 1.790913 0.119496 -0.525356 7 6 0 0.834105 -0.994671 -0.432449 8 6 0 -0.518466 -0.772539 -0.308741 9 6 0 -1.522174 -1.906559 -0.287574 10 6 0 -2.753968 -1.567723 0.564812 11 1 0 -2.465664 -1.483947 1.620123 12 1 0 -3.478035 -2.384601 0.501470 13 1 0 -1.033928 -2.818555 0.070772 14 1 0 -1.835640 -2.109119 -1.322209 15 1 0 1.238131 -2.001274 -0.496624 16 7 0 3.171868 -0.187748 0.203906 17 8 0 3.829363 0.785690 0.499260 18 8 0 3.436646 -1.362503 0.340721 19 1 0 2.143388 0.128180 -1.580713 20 1 0 2.005220 2.288444 -0.202437 21 1 0 -0.475177 2.668715 0.028670 22 8 0 -2.748721 2.062807 0.197515 23 1 0 -4.263920 0.030679 0.701313 24 1 0 -3.781200 -0.378800 -0.938701 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4862980 0.4247808 0.3432692 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 861.2321228496 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 230 RedAO= T EigKep= 5.28D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572037/Gau-18576.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) = -667.096765663 A.U. after 1 cycles NFock= 1 Conv=0.74D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 230 NOA= 50 NOB= 50 NVA= 180 NVB= 180 **** Warning!!: The smallest alpha delta epsilon is 0.88480723D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 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=111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=365566129. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.20D-14 1.33D-09 XBig12= 2.82D+02 1.15D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.20D-14 1.33D-09 XBig12= 1.08D+02 3.94D+00. 72 vectors produced by pass 2 Test12= 1.20D-14 1.33D-09 XBig12= 1.14D+00 1.65D-01. 72 vectors produced by pass 3 Test12= 1.20D-14 1.33D-09 XBig12= 5.30D-03 1.38D-02. 72 vectors produced by pass 4 Test12= 1.20D-14 1.33D-09 XBig12= 1.43D-05 4.89D-04. 64 vectors produced by pass 5 Test12= 1.20D-14 1.33D-09 XBig12= 1.70D-08 1.25D-05. 12 vectors produced by pass 6 Test12= 1.20D-14 1.33D-09 XBig12= 1.21D-11 3.06D-07. 3 vectors produced by pass 7 Test12= 1.20D-14 1.33D-09 XBig12= 8.65D-15 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 439 with 75 vectors. Isotropic polarizability for W= 0.000000 122.91 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.36866 -19.36847 -19.32156 -14.75789 -10.45661 Alpha occ. eigenvalues -- -10.45351 -10.44299 -10.43386 -10.43282 -10.41747 Alpha occ. eigenvalues -- -10.40378 -10.36195 -10.34657 -10.34428 -1.41296 Alpha occ. eigenvalues -- -1.24875 -1.21958 -1.08765 -1.01392 -0.98314 Alpha occ. eigenvalues -- -0.94764 -0.89816 -0.86876 -0.81844 -0.79507 Alpha occ. eigenvalues -- -0.77633 -0.73594 -0.72663 -0.72252 -0.69358 Alpha occ. eigenvalues -- -0.67417 -0.66949 -0.65258 -0.63629 -0.62547 Alpha occ. eigenvalues -- -0.61677 -0.59541 -0.58774 -0.58407 -0.56797 Alpha occ. eigenvalues -- -0.56087 -0.52226 -0.51067 -0.50042 -0.49855 Alpha occ. eigenvalues -- -0.49024 -0.47928 -0.47323 -0.46008 -0.42327 Alpha virt. eigenvalues -- -0.33479 -0.23314 -0.21179 -0.19135 -0.10918 Alpha virt. eigenvalues -- -0.09019 -0.04729 -0.04513 -0.03445 -0.02021 Alpha virt. eigenvalues -- -0.00646 -0.00330 0.01066 0.01930 0.02543 Alpha virt. eigenvalues -- 0.03243 0.03704 0.04074 0.06841 0.07720 Alpha virt. eigenvalues -- 0.09317 0.10761 0.11571 0.12323 0.16247 Alpha virt. eigenvalues -- 0.18385 0.19711 0.24125 0.28017 0.29357 Alpha virt. eigenvalues -- 0.31662 0.32558 0.33246 0.35215 0.35780 Alpha virt. eigenvalues -- 0.36550 0.38020 0.39642 0.39938 0.41574 Alpha virt. eigenvalues -- 0.42021 0.43120 0.44541 0.45513 0.48019 Alpha virt. eigenvalues -- 0.48690 0.50987 0.51711 0.52413 0.55174 Alpha virt. eigenvalues -- 0.55792 0.58214 0.58878 0.59971 0.61812 Alpha virt. eigenvalues -- 0.62819 0.64593 0.65726 0.65999 0.66839 Alpha virt. eigenvalues -- 0.68092 0.68696 0.68979 0.72619 0.73640 Alpha virt. eigenvalues -- 0.74054 0.75924 0.77280 0.77418 0.78766 Alpha virt. eigenvalues -- 0.79820 0.80026 0.81147 0.83541 0.83952 Alpha virt. eigenvalues -- 0.85545 0.88187 0.88719 0.90902 0.93133 Alpha virt. eigenvalues -- 0.94121 0.96667 0.98777 1.02745 1.04477 Alpha virt. eigenvalues -- 1.06810 1.10976 1.11920 1.16046 1.18777 Alpha virt. eigenvalues -- 1.21020 1.23662 1.24875 1.25537 1.27036 Alpha virt. eigenvalues -- 1.29659 1.30296 1.32772 1.34562 1.45062 Alpha virt. eigenvalues -- 1.45987 1.47857 1.48767 1.50717 1.53940 Alpha virt. eigenvalues -- 1.55360 1.56003 1.58524 1.59158 1.61234 Alpha virt. eigenvalues -- 1.62925 1.64152 1.64722 1.65854 1.69825 Alpha virt. eigenvalues -- 1.70683 1.72623 1.74394 1.75170 1.77294 Alpha virt. eigenvalues -- 1.78015 1.78860 1.81087 1.81980 1.83686 Alpha virt. eigenvalues -- 1.86238 1.87528 1.89041 1.90765 1.95041 Alpha virt. eigenvalues -- 1.98049 1.99302 2.00269 2.03281 2.03870 Alpha virt. eigenvalues -- 2.07442 2.10929 2.13309 2.14577 2.17748 Alpha virt. eigenvalues -- 2.21121 2.24326 2.25969 2.27119 2.30350 Alpha virt. eigenvalues -- 2.33101 2.37164 2.39029 2.41211 2.43773 Alpha virt. eigenvalues -- 2.44203 2.46832 2.50381 2.53787 2.56546 Alpha virt. eigenvalues -- 2.59393 2.60201 2.68509 2.71289 2.73481 Alpha virt. eigenvalues -- 2.73702 2.79527 2.83330 2.89363 2.95970 Alpha virt. eigenvalues -- 3.13615 3.50147 3.65451 3.73177 3.78891 Alpha virt. eigenvalues -- 3.89655 3.91604 4.00278 4.01938 4.11138 Alpha virt. eigenvalues -- 4.16412 4.24461 4.32574 4.42169 4.54179 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.283759 0.351238 -0.116734 0.008976 -0.000107 -0.000010 2 C 0.351238 4.568361 0.238867 -0.041863 0.006531 -0.000323 3 C -0.116734 0.238867 5.185242 0.417901 -0.004819 -0.043924 4 C 0.008976 -0.041863 0.417901 5.028219 0.465725 -0.021211 5 C -0.000107 0.006531 -0.004819 0.465725 5.032695 0.333327 6 C -0.000010 -0.000323 -0.043924 -0.021211 0.333327 5.419718 7 C -0.000062 0.005856 -0.001866 -0.033836 -0.053021 0.302165 8 C -0.013649 -0.022261 0.431692 -0.063320 -0.018282 -0.017029 9 C -0.040078 -0.020786 -0.050578 0.007070 -0.000419 0.006177 10 C 0.317580 -0.026250 0.001006 -0.000651 -0.000003 -0.000148 11 H -0.040429 -0.002526 0.000963 -0.000232 -0.000002 -0.000016 12 H -0.024417 0.002771 0.000204 0.000017 0.000000 0.000001 13 H 0.003791 0.000255 0.003245 -0.000130 -0.000000 0.000393 14 H -0.003666 0.000389 -0.001573 -0.000291 0.000039 -0.000416 15 H 0.000014 -0.000050 0.004152 -0.000003 0.003371 -0.038327 16 N -0.000000 0.000001 -0.000170 0.001455 -0.025047 0.156888 17 O -0.000000 -0.000000 -0.000006 0.001131 0.007911 -0.106073 18 O -0.000000 -0.000000 0.000013 0.000015 0.003831 -0.107877 19 H -0.000001 0.000012 0.000674 -0.002213 -0.019059 0.331327 20 H 0.000001 -0.000050 0.002772 -0.022195 0.357462 -0.035390 21 H 0.000723 -0.008052 -0.038750 0.363815 -0.036695 0.003973 22 O -0.072026 0.554857 -0.088609 0.003655 0.001387 -0.000025 23 H 0.359814 -0.022795 0.005167 -0.000134 0.000001 0.000000 24 H 0.359785 -0.027341 0.002062 -0.000282 0.000002 0.000000 7 8 9 10 11 12 1 C -0.000062 -0.013649 -0.040078 0.317580 -0.040429 -0.024417 2 C 0.005856 -0.022261 -0.020786 -0.026250 -0.002526 0.002771 3 C -0.001866 0.431692 -0.050578 0.001006 0.000963 0.000204 4 C -0.033836 -0.063320 0.007070 -0.000651 -0.000232 0.000017 5 C -0.053021 -0.018282 -0.000419 -0.000003 -0.000002 0.000000 6 C 0.302165 -0.017029 0.006177 -0.000148 -0.000016 0.000001 7 C 5.163220 0.483279 -0.065301 0.003541 0.000137 -0.000129 8 C 0.483279 4.802254 0.362181 -0.033577 -0.002063 0.003760 9 C -0.065301 0.362181 5.155992 0.343123 -0.042216 -0.026327 10 C 0.003541 -0.033577 0.343123 5.060278 0.383772 0.375919 11 H 0.000137 -0.002063 -0.042216 0.383772 0.544244 -0.027303 12 H -0.000129 0.003760 -0.026327 0.375919 -0.027303 0.505079 13 H -0.003227 -0.037074 0.375527 -0.027179 -0.003091 -0.001996 14 H -0.001912 -0.028653 0.362217 -0.033253 0.004827 -0.004027 15 H 0.351845 -0.022995 -0.005133 0.000121 -0.000004 -0.000003 16 N -0.024605 0.001066 -0.000033 0.000001 0.000000 -0.000000 17 O 0.004019 0.000043 0.000000 -0.000000 0.000000 0.000000 18 O 0.007824 0.001446 -0.000009 0.000000 -0.000000 0.000000 19 H -0.018219 -0.002603 -0.000151 0.000001 0.000000 0.000000 20 H 0.003132 0.000304 0.000004 -0.000000 0.000000 0.000000 21 H -0.000201 0.004245 -0.000071 -0.000033 -0.000004 0.000000 22 O -0.000099 0.003996 0.000117 0.002397 0.000050 -0.000049 23 H 0.000005 0.000068 0.003662 -0.025503 -0.002574 -0.001940 24 H -0.000018 -0.000438 -0.002654 -0.036199 0.004616 -0.004561 13 14 15 16 17 18 1 C 0.003791 -0.003666 0.000014 -0.000000 -0.000000 -0.000000 2 C 0.000255 0.000389 -0.000050 0.000001 -0.000000 -0.000000 3 C 0.003245 -0.001573 0.004152 -0.000170 -0.000006 0.000013 4 C -0.000130 -0.000291 -0.000003 0.001455 0.001131 0.000015 5 C -0.000000 0.000039 0.003371 -0.025047 0.007911 0.003831 6 C 0.000393 -0.000416 -0.038327 0.156888 -0.106073 -0.107877 7 C -0.003227 -0.001912 0.351845 -0.024605 0.004019 0.007824 8 C -0.037074 -0.028653 -0.022995 0.001066 0.000043 0.001446 9 C 0.375527 0.362217 -0.005133 -0.000033 0.000000 -0.000009 10 C -0.027179 -0.033253 0.000121 0.000001 -0.000000 0.000000 11 H -0.003091 0.004827 -0.000004 0.000000 0.000000 -0.000000 12 H -0.001996 -0.004027 -0.000003 -0.000000 0.000000 0.000000 13 H 0.509757 -0.025284 0.003783 -0.000001 -0.000000 -0.000001 14 H -0.025284 0.520769 0.000342 -0.000000 0.000000 -0.000000 15 H 0.003783 0.000342 0.443618 -0.003989 0.000143 0.012424 16 N -0.000001 -0.000000 -0.003989 5.804950 0.302510 0.300272 17 O -0.000000 0.000000 0.000143 0.302510 8.158856 -0.085279 18 O -0.000001 -0.000000 0.012424 0.300272 -0.085279 8.164665 19 H -0.000014 0.000026 0.000028 -0.021979 -0.001131 -0.001220 20 H -0.000000 0.000000 -0.000079 -0.003748 0.010469 0.000112 21 H 0.000001 -0.000001 0.000009 -0.000029 0.000003 0.000000 22 O 0.000002 -0.000007 0.000000 -0.000000 0.000000 -0.000000 23 H -0.000101 -0.000022 -0.000000 0.000000 -0.000000 -0.000000 24 H -0.000007 0.004629 -0.000001 0.000000 0.000000 -0.000000 19 20 21 22 23 24 1 C -0.000001 0.000001 0.000723 -0.072026 0.359814 0.359785 2 C 0.000012 -0.000050 -0.008052 0.554857 -0.022795 -0.027341 3 C 0.000674 0.002772 -0.038750 -0.088609 0.005167 0.002062 4 C -0.002213 -0.022195 0.363815 0.003655 -0.000134 -0.000282 5 C -0.019059 0.357462 -0.036695 0.001387 0.000001 0.000002 6 C 0.331327 -0.035390 0.003973 -0.000025 0.000000 0.000000 7 C -0.018219 0.003132 -0.000201 -0.000099 0.000005 -0.000018 8 C -0.002603 0.000304 0.004245 0.003996 0.000068 -0.000438 9 C -0.000151 0.000004 -0.000071 0.000117 0.003662 -0.002654 10 C 0.000001 -0.000000 -0.000033 0.002397 -0.025503 -0.036199 11 H 0.000000 0.000000 -0.000004 0.000050 -0.002574 0.004616 12 H 0.000000 0.000000 0.000000 -0.000049 -0.001940 -0.004561 13 H -0.000014 -0.000000 0.000001 0.000002 -0.000101 -0.000007 14 H 0.000026 0.000000 -0.000001 -0.000007 -0.000022 0.004629 15 H 0.000028 -0.000079 0.000009 0.000000 -0.000000 -0.000001 16 N -0.021979 -0.003748 -0.000029 -0.000000 0.000000 0.000000 17 O -0.001131 0.010469 0.000003 0.000000 -0.000000 0.000000 18 O -0.001220 0.000112 0.000000 -0.000000 -0.000000 -0.000000 19 H 0.421005 -0.000021 -0.000126 0.000000 -0.000000 0.000000 20 H -0.000021 0.430105 -0.002994 0.000006 -0.000000 -0.000000 21 H -0.000126 -0.002994 0.448844 0.018274 -0.000013 -0.000020 22 O 0.000000 0.000006 0.018274 7.950091 0.001226 -0.000587 23 H -0.000000 -0.000000 -0.000013 0.001226 0.474801 -0.018011 24 H 0.000000 -0.000000 -0.000020 -0.000587 -0.018011 0.507950 Mulliken charges: 1 1 C -0.374502 2 C 0.443159 3 C 0.053069 4 C -0.111618 5 C -0.054826 6 C -0.183198 7 C -0.122526 8 C 0.167609 9 C -0.362315 10 C -0.304941 11 H 0.181851 12 H 0.203002 13 H 0.201354 14 H 0.205867 15 H 0.250734 16 N 0.512459 17 O -0.292598 18 O -0.296216 19 H 0.313663 20 H 0.260109 21 H 0.247100 22 O -0.374657 23 H 0.226348 24 H 0.211075 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.062921 2 C 0.443159 3 C 0.053069 4 C 0.135482 5 C 0.205283 6 C 0.130466 7 C 0.128208 8 C 0.167609 9 C 0.044906 10 C 0.079912 16 N 0.512459 17 O -0.292598 18 O -0.296216 22 O -0.374657 APT charges: 1 1 C -0.078618 2 C 0.713725 3 C 0.350695 4 C -0.316712 5 C 0.192078 6 C -0.392051 7 C 0.154349 8 C -0.178530 9 C 0.060480 10 C 0.094302 11 H -0.003452 12 H 0.013247 13 H 0.009780 14 H 0.004038 15 H 0.115837 16 N 1.462516 17 O -0.612227 18 O -0.603092 19 H 0.223528 20 H 0.127217 21 H 0.131127 22 O -0.543461 23 H 0.038280 24 H 0.036943 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.003395 2 C 0.713725 3 C 0.350695 4 C -0.185584 5 C 0.319295 6 C -0.168522 7 C 0.270186 8 C -0.178530 9 C 0.074298 10 C 0.104097 16 N 1.462516 17 O -0.612227 18 O -0.603092 22 O -0.543461 Electronic spatial extent (au): = 3030.3117 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2572 Y= -1.3745 Z= -2.5452 Tot= 3.1540 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.5442 YY= -68.3643 ZZ= -72.8317 XY= 11.1960 XZ= -5.4602 YZ= -0.0638 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.3692 YY= -0.4509 ZZ= -4.9183 XY= 11.1960 XZ= -5.4602 YZ= -0.0638 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -38.5992 YYY= -2.4557 ZZZ= 0.8785 XYY= 12.5035 XXY= -19.3610 XXZ= -15.1170 XZZ= 8.2198 YZZ= -0.5063 YYZ= -2.4483 XYZ= 0.9286 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2628.8768 YYYY= -768.9587 ZZZZ= -140.0008 XXXY= 70.9806 XXXZ= -50.5067 YYYX= 44.1625 YYYZ= 1.2529 ZZZX= 2.1960 ZZZY= 2.3717 XXYY= -612.9797 XXZZ= -445.2630 YYZZ= -164.0019 XXYZ= -5.1885 YYXZ= 0.0144 ZZXY= -6.2493 N-N= 8.612321228496D+02 E-N=-3.259193786164D+03 KE= 6.609627914984D+02 Exact polarizability: 176.877 -1.700 127.836 -0.340 3.588 64.006 Approx polarizability: 275.107 -16.516 254.353 0.067 13.166 103.618 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 --- 0.0010 0.0010 0.0011 2.8916 3.7376 8.1913 Low frequencies --- 36.2844 52.1910 57.8940 Diagonal vibrational polarizability: 53.0861907 16.6811899 87.0077151 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 -- 36.2833 52.1852 57.8795 Red. masses -- 12.6118 5.8592 4.1428 Frc consts -- 0.0098 0.0094 0.0082 IR Inten -- 0.8042 4.1579 4.9713 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.09 0.05 -0.00 0.20 -0.01 0.03 -0.23 2 6 0.01 -0.01 0.07 0.05 -0.00 0.08 0.01 0.01 0.02 3 6 0.00 -0.01 0.01 0.02 0.01 -0.11 0.00 -0.01 -0.03 4 6 0.01 -0.01 0.03 0.02 0.01 -0.20 0.00 -0.01 -0.13 5 6 0.00 -0.02 0.01 0.01 0.00 -0.23 0.00 -0.01 -0.14 6 6 0.00 -0.02 -0.00 0.02 -0.01 -0.14 0.00 -0.04 -0.02 7 6 -0.01 -0.01 -0.03 0.00 0.00 -0.16 0.00 -0.03 0.09 8 6 -0.00 -0.01 -0.05 0.01 0.01 -0.15 0.00 -0.02 0.07 9 6 -0.01 -0.00 -0.13 -0.00 0.02 -0.12 0.01 -0.03 0.12 10 6 -0.04 -0.04 -0.16 0.11 -0.03 0.06 -0.10 0.04 -0.07 11 1 -0.09 -0.12 -0.14 0.25 -0.08 0.02 -0.26 0.09 -0.03 12 1 -0.05 -0.03 -0.24 0.10 -0.02 0.11 -0.11 0.05 -0.14 13 1 -0.03 -0.02 -0.15 0.03 -0.02 -0.25 -0.01 0.02 0.30 14 1 0.02 0.05 -0.15 -0.13 0.10 -0.10 0.14 -0.18 0.11 15 1 -0.02 -0.02 -0.05 -0.01 -0.00 -0.15 0.01 -0.03 0.16 16 7 0.00 0.03 0.01 -0.08 0.00 0.10 0.00 0.02 -0.00 17 8 0.21 0.05 -0.51 -0.14 0.01 0.21 -0.06 0.04 0.07 18 8 -0.20 0.05 0.55 -0.10 0.00 0.15 0.07 0.03 -0.06 19 1 0.01 -0.01 0.00 0.18 -0.08 -0.08 -0.01 -0.14 -0.02 20 1 0.01 -0.03 0.02 0.01 0.01 -0.27 -0.00 -0.01 -0.22 21 1 0.01 -0.02 0.08 0.02 0.01 -0.21 0.00 0.00 -0.19 22 8 0.03 -0.03 0.26 0.06 -0.01 0.15 0.06 -0.01 0.29 23 1 -0.04 -0.04 -0.12 0.15 -0.02 0.35 -0.15 0.03 -0.42 24 1 0.06 0.08 -0.13 -0.12 0.03 0.26 0.24 0.02 -0.32 4 5 6 A A A Frequencies -- 126.8954 173.5828 203.9027 Red. masses -- 3.4924 6.0641 3.4124 Frc consts -- 0.0331 0.1077 0.0836 IR Inten -- 4.6315 2.8441 2.0919 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.05 0.13 -0.00 0.08 -0.02 -0.02 0.02 -0.06 2 6 0.00 0.01 0.03 0.07 0.01 0.07 -0.01 0.01 -0.09 3 6 -0.01 -0.03 -0.03 0.06 -0.09 0.22 -0.03 -0.04 -0.14 4 6 -0.00 -0.04 -0.07 0.07 -0.10 0.26 -0.03 -0.06 0.02 5 6 -0.00 -0.06 -0.03 0.02 -0.09 -0.06 -0.02 -0.08 0.17 6 6 -0.01 -0.09 0.11 -0.01 -0.07 -0.21 -0.01 -0.05 0.05 7 6 -0.02 -0.08 0.19 -0.01 -0.08 -0.19 -0.02 -0.06 -0.10 8 6 -0.03 -0.04 0.01 0.01 -0.09 0.06 -0.03 -0.05 -0.16 9 6 -0.10 0.03 -0.17 -0.05 -0.04 0.04 -0.07 -0.01 -0.02 10 6 -0.07 -0.04 -0.09 -0.11 0.01 -0.06 0.07 0.14 0.14 11 1 -0.03 -0.21 -0.09 -0.21 -0.07 -0.02 0.26 0.39 0.07 12 1 -0.11 0.00 -0.19 -0.16 0.06 -0.17 0.07 0.11 0.47 13 1 -0.17 -0.08 -0.35 -0.12 -0.05 0.11 -0.08 -0.02 -0.03 14 1 -0.13 0.25 -0.21 0.02 -0.07 0.03 -0.24 -0.05 0.04 15 1 -0.02 -0.09 0.31 -0.03 -0.08 -0.38 -0.02 -0.06 -0.15 16 7 0.05 0.03 0.01 -0.04 0.06 -0.03 0.01 0.02 0.01 17 8 -0.01 0.09 -0.03 -0.19 0.15 0.02 -0.04 0.07 -0.03 18 8 0.18 0.06 -0.02 0.06 0.10 0.07 0.11 0.04 0.02 19 1 -0.09 -0.18 0.08 0.09 -0.06 -0.17 -0.02 0.08 0.05 20 1 0.01 -0.06 -0.09 0.03 -0.10 -0.11 -0.00 -0.11 0.38 21 1 0.01 -0.02 -0.13 0.09 -0.11 0.40 -0.03 -0.07 0.08 22 8 0.04 0.03 -0.01 0.14 0.05 -0.12 0.06 0.01 0.08 23 1 0.08 0.06 0.31 -0.01 0.10 -0.04 -0.05 0.06 -0.13 24 1 -0.25 0.17 0.19 0.02 0.18 -0.04 0.06 -0.14 -0.06 7 8 9 A A A Frequencies -- 268.3881 276.8631 331.9182 Red. masses -- 4.6173 3.1357 4.5526 Frc consts -- 0.1960 0.1416 0.2955 IR Inten -- 15.0632 4.0327 0.2138 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.06 0.08 0.10 -0.04 -0.09 -0.10 0.02 -0.04 2 6 0.12 -0.02 -0.04 0.05 -0.01 -0.01 -0.00 -0.07 -0.01 3 6 0.04 -0.07 -0.12 0.05 0.01 0.06 -0.02 -0.15 0.07 4 6 -0.05 -0.01 -0.09 0.04 0.01 0.10 -0.11 -0.08 0.05 5 6 -0.04 0.06 0.17 0.02 0.00 -0.05 -0.11 0.09 -0.13 6 6 -0.03 0.08 0.10 -0.03 -0.03 0.03 0.00 0.12 -0.04 7 6 0.04 -0.00 0.04 0.00 -0.03 0.19 0.06 0.03 0.01 8 6 0.03 -0.08 -0.01 0.01 0.00 0.02 0.02 -0.11 0.02 9 6 0.05 -0.10 0.07 0.01 0.03 -0.11 -0.13 -0.01 -0.06 10 6 -0.04 -0.05 -0.06 0.14 0.03 0.05 -0.05 0.09 0.06 11 1 -0.16 -0.21 -0.02 0.30 0.19 -0.01 0.09 0.24 0.01 12 1 -0.09 0.01 -0.25 0.14 0.02 0.27 -0.04 0.06 0.28 13 1 0.04 -0.03 0.26 0.00 -0.06 -0.33 -0.25 -0.14 -0.23 14 1 0.16 -0.27 0.07 -0.12 0.25 -0.12 -0.24 0.19 -0.07 15 1 0.14 0.04 0.07 0.02 -0.04 0.36 0.16 0.07 0.03 16 7 -0.13 0.05 -0.04 -0.12 0.01 -0.05 0.09 0.08 0.04 17 8 -0.07 0.01 -0.03 -0.13 0.02 -0.04 0.24 -0.05 0.09 18 8 -0.18 0.03 -0.07 -0.13 0.00 -0.04 -0.09 0.03 -0.04 19 1 -0.16 0.20 0.05 -0.17 -0.14 -0.02 0.09 0.05 -0.00 20 1 -0.04 0.05 0.34 0.04 -0.01 -0.21 -0.21 0.20 -0.32 21 1 -0.16 -0.05 -0.13 0.04 0.01 0.13 -0.22 -0.13 0.05 22 8 0.26 0.02 -0.01 0.04 -0.01 -0.00 0.15 -0.03 -0.01 23 1 0.16 0.09 0.23 -0.00 -0.05 -0.23 -0.11 0.07 -0.08 24 1 -0.14 0.16 0.13 0.25 -0.14 -0.13 -0.05 -0.04 -0.05 10 11 12 A A A Frequencies -- 378.3338 409.2227 432.2061 Red. masses -- 2.4525 4.4372 3.8550 Frc consts -- 0.2068 0.4378 0.4243 IR Inten -- 1.2667 3.0997 4.1003 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.04 0.10 0.04 -0.01 -0.14 0.07 0.00 2 6 -0.04 0.02 -0.09 -0.04 0.13 0.16 -0.12 0.03 -0.07 3 6 -0.03 0.01 -0.13 -0.10 -0.05 0.13 -0.03 -0.07 0.05 4 6 0.03 -0.04 0.20 -0.15 -0.05 -0.02 -0.05 -0.08 -0.05 5 6 0.01 -0.00 -0.07 -0.15 -0.01 -0.06 -0.04 -0.08 0.04 6 6 0.01 -0.00 -0.07 -0.08 -0.01 0.09 0.07 -0.03 -0.04 7 6 0.01 0.02 0.10 -0.05 0.00 -0.01 0.14 -0.07 0.00 8 6 -0.02 0.01 -0.15 -0.06 -0.03 -0.09 0.17 -0.04 0.18 9 6 0.05 -0.05 0.03 0.13 -0.15 -0.05 0.14 0.07 -0.02 10 6 0.01 0.01 -0.04 0.17 0.01 -0.09 0.11 0.15 -0.11 11 1 -0.00 0.02 -0.04 0.27 0.06 -0.11 0.18 0.28 -0.14 12 1 0.02 0.01 -0.03 0.11 0.06 0.05 0.19 0.06 0.06 13 1 0.12 0.09 0.30 0.20 -0.01 0.21 -0.03 -0.01 0.02 14 1 0.12 -0.35 0.07 0.21 -0.42 -0.02 0.27 0.15 -0.08 15 1 0.03 0.00 0.45 -0.06 -0.00 0.01 0.11 -0.07 -0.17 16 7 0.02 0.01 -0.02 0.01 -0.03 0.06 -0.02 -0.00 -0.05 17 8 0.02 -0.01 0.02 0.02 -0.02 -0.03 -0.05 0.00 0.00 18 8 -0.01 0.00 0.01 0.07 -0.03 0.00 -0.05 -0.01 0.00 19 1 0.01 -0.12 -0.07 -0.01 -0.03 0.10 0.00 0.06 -0.06 20 1 -0.01 0.02 -0.20 -0.20 0.04 -0.21 -0.07 -0.06 0.11 21 1 0.06 -0.06 0.42 -0.17 -0.05 -0.10 -0.04 -0.06 -0.13 22 8 -0.02 0.01 0.04 0.03 0.19 -0.05 -0.07 0.03 0.05 23 1 0.10 0.03 0.24 -0.05 -0.21 -0.10 0.06 -0.01 0.33 24 1 -0.29 0.04 0.13 0.27 0.14 -0.09 -0.48 0.11 0.13 13 14 15 A A A Frequencies -- 461.4438 506.4279 533.0586 Red. masses -- 7.2442 4.4618 4.1850 Frc consts -- 0.9088 0.6742 0.7006 IR Inten -- 0.2515 2.7483 1.7401 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.06 -0.02 0.10 -0.06 0.00 -0.10 -0.06 -0.03 2 6 0.02 -0.12 -0.14 -0.03 0.10 -0.14 0.02 -0.11 -0.02 3 6 -0.05 0.03 -0.01 -0.10 0.07 -0.14 0.00 0.09 0.10 4 6 -0.15 0.11 0.09 -0.07 0.00 0.04 0.01 0.08 0.01 5 6 -0.15 0.15 -0.04 -0.10 -0.13 0.03 -0.04 -0.14 -0.07 6 6 -0.09 0.08 -0.04 -0.08 -0.06 -0.17 -0.06 -0.14 0.13 7 6 -0.02 0.14 -0.01 -0.08 -0.05 0.02 -0.09 -0.10 -0.06 8 6 0.01 0.10 0.10 -0.04 0.04 0.21 -0.03 0.14 -0.06 9 6 0.06 0.13 0.02 0.04 0.01 0.01 0.07 0.14 0.03 10 6 0.03 -0.01 -0.00 0.06 -0.14 0.04 0.03 0.02 -0.04 11 1 0.02 0.05 -0.00 -0.03 -0.31 0.07 0.03 0.13 -0.05 12 1 0.13 -0.10 0.02 0.01 -0.08 -0.17 0.17 -0.11 0.03 13 1 0.08 0.10 -0.07 0.07 -0.09 -0.29 0.18 0.28 0.23 14 1 0.09 0.22 -0.01 0.00 0.34 -0.04 0.16 -0.12 0.05 15 1 0.00 0.14 0.03 -0.20 -0.08 -0.15 -0.28 -0.16 -0.26 16 7 0.01 -0.21 0.03 0.08 0.05 -0.04 -0.03 0.08 0.12 17 8 -0.18 -0.07 -0.10 0.10 -0.00 0.08 0.11 0.03 -0.00 18 8 0.26 -0.15 0.12 -0.04 0.05 0.01 -0.07 0.06 -0.09 19 1 0.04 0.14 0.02 -0.04 -0.09 -0.15 0.04 -0.22 0.16 20 1 -0.20 0.22 -0.28 -0.04 -0.19 0.29 0.08 -0.23 -0.12 21 1 -0.22 0.09 0.05 0.02 0.02 0.19 0.14 0.14 -0.03 22 8 0.26 -0.07 0.01 0.09 0.13 0.03 0.13 -0.09 -0.02 23 1 0.05 0.01 0.15 0.02 -0.10 -0.09 0.03 -0.03 0.15 24 1 -0.31 -0.14 0.07 0.17 -0.22 -0.01 -0.28 -0.04 0.04 16 17 18 A A A Frequencies -- 548.0506 568.8673 599.4512 Red. masses -- 3.2477 4.4799 3.5694 Frc consts -- 0.5747 0.8542 0.7557 IR Inten -- 17.8443 19.8951 1.6178 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.06 0.02 -0.20 -0.14 -0.05 -0.02 -0.03 0.02 2 6 -0.09 -0.03 0.20 -0.15 0.05 -0.04 -0.09 0.09 -0.08 3 6 -0.05 -0.01 -0.02 -0.05 0.01 0.09 -0.01 -0.03 -0.08 4 6 -0.04 -0.05 -0.05 0.17 -0.07 -0.06 0.02 -0.08 0.09 5 6 -0.03 -0.07 0.05 0.20 0.04 0.02 0.01 0.01 -0.08 6 6 0.09 -0.02 -0.06 0.09 0.04 0.02 0.08 0.00 0.13 7 6 0.09 0.00 0.05 -0.08 0.15 0.01 0.10 -0.01 -0.09 8 6 0.07 0.08 -0.15 -0.11 0.01 0.06 0.09 -0.03 0.00 9 6 0.05 0.16 0.03 -0.02 -0.14 -0.05 0.02 0.04 0.04 10 6 -0.04 -0.02 0.04 0.02 -0.11 0.01 -0.03 -0.07 0.08 11 1 -0.17 -0.10 0.08 0.23 0.14 -0.07 -0.23 -0.29 0.15 12 1 0.10 -0.12 -0.16 0.07 -0.18 0.35 -0.02 -0.06 -0.25 13 1 0.07 0.15 -0.03 0.05 -0.08 -0.00 -0.01 -0.07 -0.20 14 1 -0.03 0.14 0.05 0.03 -0.18 -0.06 -0.12 0.25 0.04 15 1 0.07 -0.03 0.40 -0.10 0.15 -0.14 0.13 0.01 -0.13 16 7 0.02 -0.00 -0.09 -0.00 0.01 -0.04 -0.11 -0.01 0.21 17 8 -0.03 -0.00 0.02 -0.02 0.02 0.00 -0.02 0.03 -0.11 18 8 -0.02 -0.01 0.03 -0.02 0.01 0.00 -0.01 -0.03 -0.10 19 1 -0.03 0.06 -0.10 -0.02 -0.06 -0.02 0.36 0.00 0.23 20 1 -0.06 -0.05 0.20 0.17 0.07 0.04 -0.06 0.08 -0.32 21 1 0.03 -0.03 0.06 0.22 -0.03 -0.18 0.01 -0.08 0.07 22 8 0.09 0.04 -0.07 0.13 0.12 0.01 -0.01 0.11 0.03 23 1 -0.40 -0.19 -0.31 -0.15 -0.26 0.08 -0.14 -0.05 -0.14 24 1 0.32 -0.05 -0.15 -0.32 -0.20 0.01 0.14 -0.19 -0.02 19 20 21 A A A Frequencies -- 675.3268 692.2557 765.3595 Red. masses -- 3.7921 3.5238 2.7877 Frc consts -- 1.0190 0.9949 0.9621 IR Inten -- 39.4165 14.7494 5.8763 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.05 0.01 -0.11 -0.04 -0.00 0.05 -0.01 -0.08 2 6 0.06 -0.08 0.09 -0.04 0.01 0.12 0.02 0.04 -0.12 3 6 -0.09 -0.05 -0.07 0.08 0.06 -0.08 0.02 0.01 0.23 4 6 0.02 -0.18 -0.05 0.01 0.23 -0.01 -0.04 0.03 -0.07 5 6 0.03 -0.06 0.00 -0.01 0.07 0.00 -0.05 -0.08 0.08 6 6 0.04 0.04 -0.13 -0.08 0.00 -0.15 0.06 -0.00 -0.14 7 6 -0.09 0.20 0.05 0.06 -0.13 0.03 0.03 0.02 0.02 8 6 -0.09 0.04 0.10 0.07 -0.07 0.05 -0.00 0.02 -0.12 9 6 0.02 0.04 -0.00 -0.03 -0.11 -0.03 -0.02 -0.03 0.02 10 6 0.03 0.08 -0.06 -0.02 -0.02 -0.03 -0.02 -0.05 0.05 11 1 0.09 0.13 -0.08 0.17 0.20 -0.10 -0.13 -0.07 0.08 12 1 0.02 0.08 0.03 0.01 -0.07 0.30 -0.07 -0.00 -0.04 13 1 -0.01 0.03 0.01 -0.09 -0.12 0.03 0.06 -0.05 -0.14 14 1 0.12 0.09 -0.04 0.06 -0.10 -0.06 -0.18 0.03 0.06 15 1 -0.13 0.17 0.18 0.16 -0.10 0.18 0.06 -0.01 0.56 16 7 -0.05 -0.01 0.19 -0.08 -0.00 0.15 -0.03 -0.00 0.08 17 8 0.00 0.03 -0.07 0.03 -0.03 -0.04 0.01 0.01 -0.02 18 8 0.00 -0.02 -0.07 0.05 0.01 -0.04 0.00 -0.01 -0.03 19 1 0.42 -0.21 0.01 0.25 -0.08 -0.02 0.28 0.14 -0.06 20 1 -0.05 -0.03 0.50 0.19 -0.13 0.44 -0.08 -0.06 0.13 21 1 0.07 -0.20 0.22 0.02 0.19 0.29 0.00 0.07 -0.22 22 8 0.00 -0.09 -0.03 0.01 0.04 -0.03 -0.01 0.03 0.04 23 1 0.04 0.03 -0.00 -0.17 -0.15 -0.02 0.27 0.12 0.18 24 1 0.11 0.19 -0.03 -0.02 0.08 -0.05 -0.33 -0.12 0.08 22 23 24 A A A Frequencies -- 785.8818 822.4127 836.6406 Red. masses -- 5.2904 1.4260 6.0894 Frc consts -- 1.9251 0.5683 2.5113 IR Inten -- 74.2215 8.1384 180.2584 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.02 0.00 0.00 -0.01 -0.05 -0.05 -0.06 2 6 0.04 -0.02 0.02 -0.01 0.01 -0.04 -0.00 0.03 0.05 3 6 -0.06 0.11 -0.05 0.01 -0.02 0.07 0.10 -0.08 -0.02 4 6 -0.09 0.13 0.05 -0.03 0.01 -0.04 0.06 -0.04 -0.03 5 6 -0.11 -0.11 -0.01 -0.01 0.05 -0.10 0.08 0.10 0.05 6 6 0.23 -0.05 0.05 0.02 0.01 0.04 -0.29 0.05 -0.04 7 6 0.09 0.05 0.01 0.02 0.01 0.07 -0.08 -0.08 -0.03 8 6 0.04 0.06 0.06 0.01 -0.00 -0.06 -0.04 -0.09 -0.05 9 6 -0.08 -0.14 -0.08 0.01 0.00 -0.00 0.05 0.09 0.10 10 6 -0.09 -0.04 0.01 0.00 0.00 0.03 0.08 0.02 -0.04 11 1 0.21 0.15 -0.09 -0.09 -0.09 0.06 -0.18 0.03 0.03 12 1 -0.20 0.02 0.39 -0.00 0.02 -0.11 0.23 -0.09 -0.23 13 1 -0.05 -0.05 0.12 0.03 0.01 -0.01 -0.00 -0.05 -0.17 14 1 0.07 -0.26 -0.09 -0.08 -0.03 0.03 -0.13 0.31 0.11 15 1 -0.09 -0.01 -0.14 -0.01 0.03 -0.41 0.07 -0.04 0.29 16 7 0.22 -0.05 0.00 0.02 -0.01 -0.02 0.29 -0.05 0.08 17 8 -0.09 0.20 -0.02 -0.02 0.01 -0.00 -0.04 0.23 -0.00 18 8 -0.14 -0.17 -0.04 -0.01 -0.03 0.01 -0.13 -0.18 -0.04 19 1 0.34 0.04 0.10 -0.07 -0.40 -0.00 0.05 -0.00 0.09 20 1 -0.19 -0.03 -0.11 0.02 -0.03 0.63 0.17 0.03 -0.04 21 1 0.08 0.21 0.03 -0.04 -0.07 0.41 -0.14 -0.12 -0.06 22 8 0.02 -0.02 -0.01 -0.00 0.01 0.01 -0.02 0.04 -0.00 23 1 -0.00 0.10 -0.06 0.03 0.05 0.01 0.04 -0.21 0.15 24 1 0.10 0.10 -0.02 -0.06 -0.08 0.02 -0.22 0.04 0.00 25 26 27 A A A Frequencies -- 859.5079 898.5932 908.2999 Red. masses -- 1.7551 2.9935 2.2466 Frc consts -- 0.7639 1.4241 1.0920 IR Inten -- 9.3494 25.4821 55.2343 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.12 -0.13 0.17 0.01 -0.01 0.03 0.02 2 6 -0.05 -0.02 -0.10 0.03 -0.02 -0.02 -0.10 -0.07 0.01 3 6 0.02 -0.02 0.06 0.01 0.01 0.01 -0.07 0.03 0.01 4 6 0.01 0.01 -0.00 0.04 0.01 -0.00 0.01 0.12 0.01 5 6 0.03 0.02 0.05 -0.00 -0.11 -0.01 0.03 0.01 0.00 6 6 -0.04 0.01 -0.08 -0.16 0.02 0.01 0.06 -0.03 0.01 7 6 0.00 -0.02 0.05 0.02 0.12 0.02 -0.03 0.01 -0.02 8 6 0.00 -0.01 0.00 0.04 0.01 -0.03 -0.03 -0.04 -0.01 9 6 -0.03 0.04 -0.09 0.19 -0.12 -0.06 0.02 -0.14 0.05 10 6 0.02 0.05 0.01 -0.06 -0.05 0.11 0.12 0.15 -0.02 11 1 0.14 -0.31 -0.00 -0.07 -0.05 0.12 -0.28 -0.19 0.11 12 1 -0.04 0.12 -0.19 -0.07 -0.04 0.09 -0.03 0.32 -0.50 13 1 -0.05 0.19 0.34 0.31 -0.18 -0.36 -0.15 -0.33 -0.23 14 1 0.17 -0.35 -0.07 0.08 0.12 -0.07 -0.28 0.17 0.08 15 1 -0.00 -0.02 -0.11 0.13 0.17 -0.08 -0.07 -0.01 0.10 16 7 0.02 -0.01 0.04 0.02 -0.00 0.01 -0.00 0.00 -0.01 17 8 -0.00 0.02 -0.01 0.00 -0.00 0.00 0.00 0.01 0.00 18 8 -0.01 -0.02 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 19 1 0.05 -0.04 -0.05 -0.17 -0.02 -0.00 0.05 -0.03 0.01 20 1 0.03 0.02 -0.04 0.13 -0.23 -0.06 0.08 -0.04 -0.03 21 1 -0.04 0.02 -0.24 0.14 0.06 -0.07 0.12 0.17 -0.00 22 8 0.01 -0.02 0.02 -0.02 -0.04 -0.00 0.04 -0.06 -0.01 23 1 -0.26 0.08 -0.26 -0.22 0.44 -0.23 -0.07 -0.18 0.02 24 1 0.36 -0.33 0.01 0.09 0.11 -0.06 0.04 -0.07 0.01 28 29 30 A A A Frequencies -- 942.5745 948.3396 1032.1149 Red. masses -- 2.6346 1.5788 1.3781 Frc consts -- 1.3791 0.8366 0.8649 IR Inten -- 41.1506 17.5223 9.8185 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.11 -0.01 -0.02 0.03 0.03 0.03 -0.00 -0.01 2 6 0.02 -0.01 -0.00 -0.00 0.00 -0.05 -0.03 -0.01 0.01 3 6 -0.02 -0.02 -0.00 0.00 -0.01 0.04 -0.04 0.02 0.02 4 6 -0.04 -0.00 0.02 0.00 -0.00 -0.05 0.01 -0.02 -0.12 5 6 0.04 0.18 0.06 0.00 0.02 -0.07 0.02 0.01 0.06 6 6 0.15 -0.06 -0.05 -0.00 -0.01 0.09 -0.01 0.02 -0.03 7 6 -0.10 -0.16 0.00 -0.03 -0.02 -0.14 0.01 -0.05 0.05 8 6 -0.06 0.02 -0.00 -0.02 -0.00 0.06 0.00 0.02 -0.00 9 6 0.12 -0.01 -0.01 0.01 0.01 -0.02 0.02 -0.01 -0.02 10 6 -0.00 -0.06 0.05 0.00 -0.01 -0.00 -0.02 0.01 0.02 11 1 0.01 0.00 0.04 0.14 -0.10 -0.03 -0.05 0.01 0.03 12 1 0.05 -0.11 0.08 -0.03 0.02 0.03 -0.10 0.09 0.00 13 1 0.28 -0.00 -0.21 -0.01 0.02 0.05 0.07 0.02 -0.02 14 1 0.08 0.11 -0.02 0.19 -0.01 -0.08 0.00 -0.03 -0.01 15 1 -0.41 -0.29 0.02 0.05 -0.04 0.69 -0.08 -0.07 -0.24 16 7 -0.02 0.01 -0.00 0.02 0.00 -0.04 -0.01 -0.00 0.03 17 8 0.01 0.02 0.00 -0.00 0.00 0.01 0.00 0.01 -0.00 18 8 -0.00 -0.01 -0.01 -0.01 0.00 0.01 0.00 -0.01 -0.00 19 1 0.17 -0.17 -0.03 0.08 0.21 0.11 -0.09 0.40 -0.05 20 1 -0.13 0.35 -0.01 0.05 -0.04 0.23 -0.05 0.10 -0.41 21 1 -0.29 -0.08 -0.14 0.04 -0.07 0.45 0.17 -0.08 0.69 22 8 -0.01 -0.02 -0.00 0.00 -0.01 0.01 0.01 -0.01 -0.00 23 1 -0.07 0.28 -0.10 -0.08 0.12 -0.10 0.05 0.00 0.03 24 1 0.02 0.18 -0.05 0.09 -0.13 0.01 -0.04 -0.01 0.01 31 32 33 A A A Frequencies -- 1038.9180 1072.8667 1078.8965 Red. masses -- 2.4298 1.7698 1.9542 Frc consts -- 1.5452 1.2003 1.3402 IR Inten -- 3.1075 4.0724 5.9592 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.05 0.02 0.00 0.08 -0.04 0.04 0.07 0.07 2 6 -0.12 -0.04 -0.01 -0.04 -0.03 0.01 -0.07 -0.02 -0.09 3 6 -0.13 0.03 0.02 -0.11 0.04 0.01 -0.08 -0.00 0.06 4 6 0.02 -0.05 0.04 0.03 -0.04 0.04 -0.00 0.03 -0.04 5 6 0.06 0.07 -0.03 0.03 0.01 -0.10 0.03 0.01 0.05 6 6 -0.08 0.01 0.00 -0.03 0.06 0.01 -0.01 -0.01 -0.01 7 6 0.06 -0.08 -0.04 0.03 -0.08 0.05 0.04 0.00 -0.03 8 6 0.05 0.07 -0.01 -0.01 0.01 -0.00 0.01 0.00 -0.05 9 6 0.07 -0.02 -0.04 -0.06 0.01 0.01 -0.05 0.02 0.13 10 6 -0.14 0.04 0.02 0.08 -0.07 0.01 0.02 -0.10 -0.11 11 1 -0.10 0.24 -0.01 0.07 -0.11 0.01 0.24 0.15 -0.18 12 1 -0.49 0.33 0.25 0.18 -0.15 -0.06 0.15 -0.23 0.22 13 1 0.19 0.01 -0.13 -0.03 0.05 0.07 -0.21 -0.13 -0.03 14 1 0.19 0.07 -0.09 -0.17 -0.11 0.08 -0.06 0.22 0.09 15 1 0.12 -0.07 0.12 0.03 -0.08 -0.11 0.19 0.06 0.01 16 7 0.01 -0.00 0.01 0.00 -0.01 0.00 -0.00 0.00 0.02 17 8 0.00 0.01 0.00 -0.01 -0.00 -0.00 0.01 0.01 -0.00 18 8 -0.00 -0.01 -0.00 0.00 -0.01 0.00 -0.00 -0.01 -0.00 19 1 -0.05 -0.15 0.01 0.13 0.65 0.06 -0.21 -0.41 -0.08 20 1 0.10 0.02 0.24 0.10 -0.08 0.32 0.01 0.04 -0.15 21 1 0.05 0.01 -0.32 0.21 0.08 -0.25 0.12 0.05 0.15 22 8 0.04 -0.01 -0.00 0.01 -0.02 -0.01 0.02 -0.02 0.01 23 1 0.16 -0.16 0.10 0.06 0.21 -0.02 -0.09 0.05 -0.11 24 1 0.03 -0.00 0.06 -0.03 0.22 -0.05 0.28 0.36 -0.06 34 35 36 A A A Frequencies -- 1090.5378 1115.2564 1150.8340 Red. masses -- 1.7805 1.3615 1.6965 Frc consts -- 1.2476 0.9977 1.3238 IR Inten -- 5.4438 121.4897 20.9412 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.11 0.00 -0.00 0.01 0.07 0.04 -0.02 2 6 0.02 0.02 -0.08 -0.00 -0.00 -0.01 -0.13 -0.02 -0.01 3 6 0.09 -0.02 0.03 -0.01 0.00 0.01 0.04 -0.09 -0.01 4 6 -0.00 -0.00 0.02 0.01 0.00 -0.02 -0.05 0.08 0.00 5 6 -0.02 -0.02 -0.06 0.01 -0.00 0.04 0.04 -0.01 -0.00 6 6 0.03 0.01 -0.00 -0.07 0.01 0.02 0.03 -0.05 -0.00 7 6 -0.06 0.01 0.07 0.01 -0.01 0.03 -0.01 0.07 0.01 8 6 -0.02 -0.01 -0.07 0.00 -0.01 -0.02 -0.01 -0.04 0.02 9 6 0.06 -0.02 0.07 0.00 0.00 0.01 -0.01 0.06 -0.03 10 6 -0.06 0.03 -0.09 -0.01 -0.00 -0.01 0.00 -0.04 0.04 11 1 0.02 0.25 -0.12 -0.00 0.04 -0.01 -0.08 0.06 0.05 12 1 -0.07 0.02 0.17 0.01 -0.02 0.02 -0.05 0.01 0.03 13 1 -0.02 -0.15 -0.16 -0.00 -0.01 -0.01 0.20 0.19 0.02 14 1 0.09 0.27 0.00 -0.02 0.01 0.01 -0.08 -0.13 0.03 15 1 -0.28 -0.06 -0.16 -0.00 0.00 -0.11 -0.06 0.06 -0.00 16 7 -0.00 -0.00 0.00 0.04 -0.00 -0.08 -0.00 -0.00 -0.01 17 8 -0.00 0.00 -0.00 -0.04 -0.06 -0.00 0.00 0.00 0.00 18 8 0.00 -0.00 0.00 -0.01 0.07 0.01 -0.00 0.01 -0.00 19 1 0.09 0.59 0.02 0.88 -0.18 0.36 0.08 0.13 0.02 20 1 0.06 -0.11 0.17 -0.03 0.03 -0.12 0.51 -0.40 -0.13 21 1 -0.11 -0.03 -0.06 0.06 0.01 0.08 -0.46 -0.10 0.09 22 8 -0.01 0.00 0.01 0.00 -0.00 0.00 0.02 -0.00 0.00 23 1 -0.19 -0.26 -0.06 -0.01 -0.02 -0.01 0.08 -0.07 0.05 24 1 0.25 0.00 0.00 0.03 0.03 -0.00 0.01 0.34 -0.04 37 38 39 A A A Frequencies -- 1175.6295 1185.6407 1209.1845 Red. masses -- 1.2648 2.5255 1.9385 Frc consts -- 1.0299 2.0918 1.6700 IR Inten -- 1.8933 16.6694 40.0255 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 0.04 -0.04 0.04 -0.02 0.02 0.09 -0.06 2 6 -0.01 0.01 -0.06 -0.01 -0.00 0.01 -0.14 -0.03 0.03 3 6 0.07 0.02 0.01 0.08 0.06 -0.01 0.15 -0.03 -0.03 4 6 0.03 -0.03 -0.01 -0.02 -0.11 -0.01 0.05 0.01 0.00 5 6 -0.04 -0.01 -0.00 0.02 0.03 0.01 -0.07 -0.04 -0.01 6 6 -0.01 0.02 0.00 -0.07 -0.04 -0.00 0.01 0.03 0.01 7 6 -0.00 -0.02 -0.02 0.05 0.02 -0.01 -0.04 0.00 0.01 8 6 0.00 0.03 0.05 0.12 0.24 0.00 -0.02 -0.01 -0.02 9 6 -0.01 -0.02 -0.05 -0.09 -0.11 0.04 -0.04 0.03 0.06 10 6 0.02 0.00 0.01 0.07 -0.03 -0.03 0.05 -0.06 0.01 11 1 -0.31 0.22 0.08 0.15 -0.18 -0.04 0.33 -0.27 -0.06 12 1 0.06 -0.03 -0.05 -0.16 0.16 0.01 -0.43 0.35 0.11 13 1 0.30 0.15 -0.06 -0.22 -0.18 0.04 0.21 0.11 -0.08 14 1 -0.38 -0.26 0.11 -0.22 -0.02 0.07 0.21 0.14 -0.04 15 1 0.06 -0.00 0.10 -0.37 -0.15 0.07 0.01 0.03 -0.05 16 7 0.00 0.00 0.00 0.01 -0.00 0.01 0.00 0.00 -0.00 17 8 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 18 8 0.00 -0.00 0.00 -0.00 0.02 -0.00 0.00 -0.00 0.00 19 1 -0.03 -0.05 -0.01 -0.01 -0.02 0.02 0.01 -0.01 0.01 20 1 -0.26 0.17 0.08 0.11 -0.05 -0.02 -0.37 0.21 0.07 21 1 0.12 -0.00 0.01 -0.56 -0.34 0.01 0.24 0.09 -0.04 22 8 0.00 -0.02 0.01 0.00 -0.02 -0.00 0.02 -0.02 -0.01 23 1 -0.13 -0.34 0.04 -0.06 -0.05 0.00 0.01 -0.14 0.05 24 1 0.15 0.43 -0.08 -0.03 -0.04 -0.01 -0.11 0.00 -0.00 40 41 42 A A A Frequencies -- 1244.8981 1291.1126 1300.7828 Red. masses -- 1.4757 1.4028 1.2729 Frc consts -- 1.3475 1.3778 1.2690 IR Inten -- 29.4411 9.9202 2.8442 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.03 0.00 0.04 -0.03 0.04 -0.00 -0.03 -0.02 2 6 0.11 0.02 -0.01 -0.10 -0.02 0.04 -0.02 -0.00 -0.02 3 6 -0.06 0.03 0.01 0.07 0.05 -0.01 0.02 0.08 0.01 4 6 -0.03 -0.00 0.00 0.02 -0.01 0.00 0.00 -0.01 -0.00 5 6 0.03 -0.00 0.00 0.00 -0.02 -0.01 0.02 -0.02 -0.01 6 6 0.03 -0.00 -0.00 0.00 -0.04 -0.00 0.00 -0.05 -0.01 7 6 0.04 -0.05 0.00 -0.02 -0.01 0.01 -0.02 -0.02 0.01 8 6 -0.08 0.01 0.01 -0.03 0.01 0.02 -0.04 0.01 -0.03 9 6 -0.03 0.01 0.05 0.02 -0.01 0.01 -0.01 -0.02 -0.02 10 6 0.03 -0.01 -0.04 -0.01 0.02 -0.07 0.01 0.02 0.07 11 1 0.15 -0.10 -0.07 -0.06 0.20 -0.08 -0.07 -0.10 0.11 12 1 -0.22 0.22 0.04 0.11 -0.10 0.00 0.09 -0.04 -0.08 13 1 0.45 0.17 -0.20 0.14 0.01 -0.09 -0.27 -0.11 0.10 14 1 -0.09 0.01 0.06 -0.28 -0.07 0.11 0.45 0.15 -0.19 15 1 0.51 0.14 -0.09 0.36 0.15 -0.05 0.45 0.18 -0.09 16 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 17 8 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.01 0.00 18 8 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 19 1 0.04 0.01 -0.00 0.04 0.08 0.01 0.05 0.10 0.01 20 1 0.18 -0.13 -0.05 -0.17 0.12 0.04 -0.15 0.12 0.04 21 1 -0.22 -0.08 0.02 -0.26 -0.12 0.01 -0.31 -0.14 0.01 22 8 -0.01 -0.01 -0.00 0.02 0.01 -0.00 0.01 -0.01 0.00 23 1 -0.14 -0.29 0.04 0.12 0.57 -0.13 0.01 -0.11 0.04 24 1 -0.00 -0.20 0.01 -0.00 -0.32 0.09 0.02 0.39 -0.08 43 44 45 A A A Frequencies -- 1346.5101 1371.7063 1381.3852 Red. masses -- 3.0259 1.3947 5.4747 Frc consts -- 3.2324 1.5461 6.1552 IR Inten -- 14.7600 6.0341 240.8700 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.02 0.05 0.15 -0.01 -0.01 -0.05 0.01 2 6 -0.04 -0.00 0.00 -0.03 -0.00 0.02 -0.01 -0.01 -0.00 3 6 0.07 0.05 -0.00 0.01 -0.01 -0.00 -0.02 0.00 0.01 4 6 -0.00 -0.04 -0.01 0.01 -0.00 0.00 0.00 0.05 0.00 5 6 -0.05 -0.09 0.01 -0.00 -0.00 -0.00 0.05 -0.05 -0.02 6 6 0.08 0.34 0.02 -0.00 0.01 -0.00 0.06 0.04 0.01 7 6 -0.02 -0.13 -0.01 0.01 -0.01 0.00 0.05 -0.02 -0.02 8 6 -0.07 0.04 0.00 -0.01 0.03 -0.00 -0.05 -0.04 -0.01 9 6 -0.03 -0.04 0.01 -0.06 -0.03 -0.01 -0.05 -0.01 0.02 10 6 0.03 0.03 0.00 -0.02 -0.02 0.01 0.02 0.03 0.00 11 1 -0.14 0.06 0.05 -0.28 0.28 0.06 -0.01 -0.02 0.01 12 1 0.08 -0.01 -0.07 0.35 -0.35 -0.03 0.06 0.00 -0.07 13 1 0.08 -0.00 -0.05 0.05 0.01 -0.05 0.26 0.09 -0.14 14 1 0.26 0.10 -0.11 0.29 0.03 -0.13 0.23 0.05 -0.08 15 1 -0.08 -0.17 0.05 0.01 -0.01 -0.01 -0.16 -0.12 0.07 16 7 -0.03 0.01 -0.02 0.01 -0.00 0.00 0.29 -0.07 0.18 17 8 -0.01 0.01 -0.00 -0.01 -0.01 -0.00 -0.18 -0.22 -0.09 18 8 0.02 -0.05 0.01 -0.00 0.01 -0.00 -0.09 0.27 -0.05 19 1 0.01 -0.41 -0.01 -0.01 -0.00 -0.00 -0.52 0.07 -0.19 20 1 0.35 -0.45 -0.19 -0.01 0.00 -0.00 -0.14 0.13 0.08 21 1 -0.11 -0.10 0.01 -0.02 -0.01 -0.00 -0.22 -0.04 0.02 22 8 0.01 0.00 0.00 0.01 -0.03 -0.01 0.00 0.01 0.00 23 1 0.05 0.27 -0.06 -0.04 -0.40 0.11 0.05 0.19 -0.03 24 1 0.04 0.14 -0.02 -0.02 -0.52 0.11 0.04 0.14 -0.03 46 47 48 A A A Frequencies -- 1384.8568 1396.8544 1449.8511 Red. masses -- 1.8580 1.4374 2.1923 Frc consts -- 2.0994 1.6525 2.7151 IR Inten -- 4.8556 6.1032 69.1761 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.08 -0.03 0.04 -0.01 -0.02 0.02 0.00 -0.00 2 6 -0.01 -0.00 0.00 -0.03 0.00 -0.00 -0.01 0.02 0.00 3 6 0.00 0.08 0.01 0.01 0.00 -0.00 0.08 -0.12 -0.02 4 6 0.00 0.01 -0.00 0.01 -0.01 -0.00 -0.02 -0.05 -0.00 5 6 0.03 -0.06 -0.01 -0.01 0.00 0.00 -0.10 0.10 0.02 6 6 0.03 0.09 0.01 -0.00 0.01 -0.00 0.05 -0.05 -0.01 7 6 -0.05 -0.04 -0.00 0.01 -0.00 -0.00 -0.01 -0.05 0.01 8 6 -0.01 -0.05 0.01 -0.01 0.01 0.01 -0.10 0.16 0.02 9 6 0.15 0.07 -0.05 0.01 -0.04 0.02 0.06 -0.04 -0.03 10 6 -0.05 -0.05 0.02 -0.13 0.12 0.02 -0.01 -0.00 0.01 11 1 0.16 -0.06 -0.04 0.54 -0.47 -0.12 -0.01 -0.03 0.01 12 1 -0.13 0.01 0.12 0.40 -0.34 -0.09 0.01 -0.02 0.03 13 1 -0.51 -0.17 0.23 0.25 0.02 -0.14 -0.26 -0.08 0.27 14 1 -0.46 -0.13 0.18 -0.13 -0.01 0.05 -0.19 0.18 0.01 15 1 0.07 0.01 0.03 -0.03 -0.03 0.01 0.42 0.12 -0.06 16 7 0.03 -0.01 0.02 -0.01 0.00 -0.00 0.05 -0.01 0.03 17 8 -0.02 -0.02 -0.01 0.00 0.00 0.00 -0.03 -0.03 -0.01 18 8 -0.00 0.02 -0.00 0.00 -0.01 0.00 -0.02 0.04 -0.01 19 1 -0.06 -0.06 -0.02 0.01 -0.01 0.00 -0.00 0.05 -0.03 20 1 -0.06 0.02 -0.01 0.00 -0.01 -0.00 0.34 -0.28 -0.06 21 1 -0.24 -0.10 0.02 -0.01 -0.01 0.00 0.48 0.16 -0.04 22 8 0.01 -0.02 -0.00 0.01 -0.01 0.00 -0.00 -0.00 0.00 23 1 -0.07 -0.36 0.06 0.03 -0.18 0.04 -0.05 -0.02 -0.08 24 1 -0.08 -0.15 0.04 -0.03 0.11 -0.01 -0.10 0.02 0.04 49 50 51 A A A Frequencies -- 1474.7369 1486.6512 1503.8753 Red. masses -- 1.0952 3.1937 1.2377 Frc consts -- 1.4033 4.1588 1.6493 IR Inten -- 23.6306 64.3111 58.3868 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.01 -0.03 -0.02 -0.00 -0.01 -0.01 0.01 -0.00 2 6 -0.02 0.00 -0.00 0.02 -0.01 -0.00 -0.00 -0.00 -0.00 3 6 0.02 0.01 0.00 -0.09 -0.21 -0.01 0.00 0.04 0.00 4 6 -0.01 -0.02 -0.00 0.21 0.16 -0.00 -0.06 -0.01 0.00 5 6 -0.01 0.02 0.00 -0.03 -0.09 -0.01 0.05 -0.01 -0.00 6 6 0.01 -0.01 -0.00 -0.04 0.03 0.01 0.00 0.01 0.00 7 6 -0.01 -0.00 0.00 0.15 -0.02 -0.01 -0.05 0.00 0.00 8 6 0.00 0.00 0.00 -0.15 0.11 0.02 0.06 -0.04 -0.01 9 6 0.01 0.01 0.00 0.04 -0.03 -0.03 -0.01 -0.07 -0.03 10 6 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 11 1 0.02 -0.03 -0.00 -0.01 0.00 0.01 -0.06 -0.06 0.01 12 1 -0.01 -0.01 0.02 -0.01 0.01 0.00 0.02 -0.03 0.08 13 1 -0.06 -0.07 -0.11 -0.06 0.08 0.34 0.24 0.32 0.56 14 1 0.02 -0.13 0.03 -0.16 0.34 -0.03 -0.22 0.63 -0.09 15 1 0.04 0.02 -0.01 -0.12 -0.15 -0.00 0.00 0.03 0.01 16 7 0.01 -0.00 0.00 -0.03 0.03 -0.01 0.00 -0.00 0.00 17 8 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 0.00 -0.00 18 8 -0.00 0.01 -0.00 0.01 -0.03 0.01 -0.00 0.00 -0.00 19 1 -0.00 -0.00 -0.00 0.02 0.05 0.02 -0.00 -0.01 -0.00 20 1 0.06 -0.04 -0.01 -0.36 0.17 0.08 0.00 0.03 -0.00 21 1 0.07 0.02 -0.00 -0.47 -0.12 0.03 0.04 0.03 0.00 22 8 0.00 0.00 -0.00 -0.02 0.02 0.00 0.00 -0.00 -0.00 23 1 0.40 0.06 0.57 0.13 0.04 0.17 0.07 0.00 0.10 24 1 0.61 -0.13 -0.24 0.19 -0.03 -0.08 0.11 -0.04 -0.04 52 53 54 A A A Frequencies -- 1525.2667 1544.6950 1646.0956 Red. masses -- 1.1122 4.6550 6.1694 Frc consts -- 1.5244 6.5441 9.8493 IR Inten -- 5.4942 58.3957 86.0153 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.00 0.00 0.02 -0.00 0.00 0.01 -0.00 2 6 0.00 0.00 0.00 -0.05 0.01 0.00 0.04 -0.05 -0.01 3 6 -0.01 -0.03 -0.00 0.03 0.25 0.02 -0.16 -0.02 0.02 4 6 -0.01 0.02 0.00 0.16 -0.12 -0.02 0.36 0.02 -0.03 5 6 0.02 -0.01 -0.00 -0.23 0.13 0.04 -0.30 0.09 0.03 6 6 0.00 0.01 0.00 -0.01 -0.10 -0.01 0.09 -0.01 -0.00 7 6 -0.02 -0.01 0.00 0.24 0.08 -0.02 -0.30 -0.02 0.02 8 6 0.01 0.02 0.00 -0.18 -0.20 -0.00 0.31 -0.02 -0.03 9 6 -0.00 0.01 0.00 0.04 0.03 -0.01 -0.05 -0.01 0.01 10 6 0.03 0.05 -0.06 0.02 0.00 -0.02 -0.01 0.00 -0.00 11 1 -0.43 -0.54 0.13 -0.21 -0.18 0.06 0.04 0.00 -0.01 12 1 0.08 -0.08 0.68 -0.01 -0.00 0.29 0.01 -0.02 -0.02 13 1 -0.02 -0.03 -0.08 0.05 0.12 0.19 0.14 0.08 -0.02 14 1 0.01 -0.09 0.01 -0.03 0.21 -0.03 -0.01 -0.00 0.00 15 1 0.04 0.02 -0.00 -0.41 -0.19 0.01 0.34 0.25 -0.02 16 7 0.00 0.00 0.00 0.00 -0.01 0.00 0.05 0.01 0.02 17 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.02 -0.01 18 8 0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.01 0.02 -0.00 19 1 0.00 0.01 0.00 -0.02 -0.07 -0.01 -0.03 0.01 -0.01 20 1 -0.03 0.03 0.00 0.23 -0.29 -0.04 0.15 -0.34 -0.05 21 1 -0.01 0.02 0.00 -0.06 -0.23 -0.03 -0.32 -0.30 -0.00 22 8 -0.00 0.00 0.00 0.02 -0.04 -0.01 -0.02 0.04 0.00 23 1 -0.00 0.00 -0.03 -0.00 -0.01 0.00 -0.01 -0.05 0.00 24 1 -0.03 -0.00 0.01 0.00 -0.02 0.00 -0.01 -0.01 0.00 55 56 57 A A A Frequencies -- 1740.1456 1791.3363 2929.6369 Red. masses -- 14.2622 12.3443 1.0769 Frc consts -- 25.4453 23.3384 5.4456 IR Inten -- 228.7341 81.1050 60.1104 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.02 -0.08 0.00 0.00 -0.00 0.00 2 6 -0.00 0.01 0.00 -0.10 0.78 0.07 0.00 0.00 -0.00 3 6 0.01 0.02 0.00 -0.09 -0.07 0.00 0.00 -0.00 0.00 4 6 -0.03 -0.02 -0.00 0.05 0.04 0.00 -0.00 -0.00 -0.00 5 6 0.03 0.02 0.01 -0.02 -0.01 0.00 0.00 -0.00 -0.00 6 6 -0.01 -0.07 -0.00 0.01 0.01 -0.00 0.03 0.00 -0.07 7 6 -0.00 0.03 -0.01 -0.05 -0.01 0.00 0.00 0.00 -0.00 8 6 0.01 -0.03 -0.00 0.07 0.00 -0.00 -0.00 0.00 0.00 9 6 -0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 10 6 0.00 -0.00 -0.00 -0.00 -0.02 -0.00 -0.00 0.00 -0.00 11 1 -0.00 0.00 -0.00 -0.01 0.05 -0.01 0.00 0.00 0.00 12 1 -0.00 0.00 0.00 -0.04 0.01 -0.03 0.00 0.00 -0.00 13 1 0.00 0.01 0.00 0.01 0.01 0.00 -0.00 0.00 -0.00 14 1 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 15 1 -0.09 0.01 0.02 0.04 0.03 -0.01 0.01 -0.01 0.00 16 7 0.15 0.81 0.06 0.00 -0.01 -0.00 -0.00 0.00 -0.00 17 8 -0.20 -0.31 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.08 -0.37 0.04 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 1 0.01 0.06 0.00 0.01 0.00 0.00 -0.34 -0.00 0.94 20 1 0.08 -0.00 -0.02 -0.04 0.01 -0.00 0.01 0.00 0.00 21 1 0.06 0.02 -0.01 -0.11 -0.00 0.01 -0.00 0.00 -0.00 22 8 0.00 -0.01 -0.00 0.13 -0.50 -0.05 -0.00 0.00 0.00 23 1 -0.00 0.00 0.00 0.05 0.21 -0.01 -0.00 -0.00 0.00 24 1 -0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.00 -0.00 -0.00 58 59 60 A A A Frequencies -- 3026.0819 3038.0915 3067.7712 Red. masses -- 1.0714 1.0698 1.0667 Frc consts -- 5.7804 5.8176 5.9150 IR Inten -- 2.8081 1.3521 14.3430 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.00 -0.06 0.00 0.00 0.00 -0.01 0.00 -0.00 2 6 -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 -0.01 -0.03 -0.07 0.00 -0.01 -0.01 10 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.02 -0.07 11 1 -0.04 -0.01 -0.13 -0.05 -0.01 -0.17 0.24 0.08 0.85 12 1 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.25 -0.27 -0.04 13 1 -0.00 0.00 -0.00 -0.12 0.21 -0.10 -0.07 0.14 -0.06 14 1 0.01 0.01 0.04 0.28 0.17 0.88 0.04 0.02 0.12 15 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 16 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 17 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 18 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 20 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 21 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 22 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 23 1 0.15 -0.05 -0.13 -0.02 0.00 0.01 0.07 -0.02 -0.05 24 1 0.33 0.12 0.90 -0.02 -0.01 -0.06 0.03 0.01 0.09 61 62 63 A A A Frequencies -- 3109.5836 3128.1456 3129.1863 Red. masses -- 1.0947 1.0936 1.0974 Frc consts -- 6.2366 6.3052 6.3309 IR Inten -- 4.3501 2.1597 2.3955 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.04 0.02 0.04 -0.04 0.02 0.05 2 6 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 0.04 -0.06 0.05 -0.00 -0.00 -0.00 0.00 -0.00 0.00 10 6 -0.00 -0.00 0.01 -0.04 -0.05 -0.02 0.04 0.04 0.03 11 1 -0.03 -0.01 -0.10 0.05 0.01 0.21 -0.07 -0.02 -0.28 12 1 0.05 0.06 0.00 0.47 0.53 0.04 -0.40 -0.45 -0.04 13 1 -0.42 0.79 -0.32 0.00 -0.00 0.00 -0.01 0.01 -0.01 14 1 -0.07 -0.06 -0.25 0.01 0.01 0.04 -0.01 -0.01 -0.05 15 1 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 16 7 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 17 8 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 18 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 21 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 22 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 23 1 -0.02 0.00 0.01 0.52 -0.17 -0.37 0.56 -0.19 -0.40 24 1 -0.00 0.00 -0.00 -0.04 -0.01 -0.08 -0.07 -0.02 -0.16 64 65 66 A A A Frequencies -- 3224.7101 3233.1373 3243.7632 Red. masses -- 1.0916 1.0893 1.0966 Frc consts -- 6.6880 6.7087 6.7982 IR Inten -- 12.5030 14.3334 16.2587 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 6 -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 0.03 -0.07 -0.01 0.02 -0.05 -0.01 5 6 -0.00 -0.00 0.00 0.03 0.04 0.00 -0.05 -0.05 -0.00 6 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 7 6 0.03 -0.08 -0.01 -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 1 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 0.01 -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 -0.36 0.92 0.06 0.00 -0.00 -0.00 0.01 -0.03 -0.00 16 7 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 17 8 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 18 8 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 19 1 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 20 1 0.02 0.02 0.00 -0.37 -0.42 -0.03 0.54 0.62 0.04 21 1 -0.01 0.02 0.00 -0.31 0.75 0.12 -0.21 0.51 0.08 22 8 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 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 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 7 and mass 14.00307 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Molecular mass: 192.06607 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1214.252579 4248.641420 5257.510619 X 0.999665 0.025097 -0.006279 Y -0.025105 0.999684 -0.001093 Z 0.006249 0.001250 0.999980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07133 0.02039 0.01647 Rotational constants (GHZ): 1.48630 0.42478 0.34327 Zero-point vibrational energy 492029.4 (Joules/Mol) 117.59786 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 52.20 75.08 83.28 182.57 249.75 (Kelvin) 293.37 386.15 398.34 477.56 544.34 588.78 621.85 663.91 728.64 766.95 788.52 818.47 862.48 971.64 996.00 1101.18 1130.71 1183.27 1203.74 1236.64 1292.88 1306.84 1356.15 1364.45 1484.98 1494.77 1543.62 1552.29 1569.04 1604.61 1655.79 1691.47 1705.87 1739.75 1791.13 1857.62 1871.54 1937.33 1973.58 1987.51 1992.50 2009.76 2086.01 2121.82 2138.96 2163.74 2194.52 2222.47 2368.36 2503.68 2577.33 4215.09 4353.86 4371.14 4413.84 4474.00 4500.70 4502.20 4639.64 4651.76 4667.05 Zero-point correction= 0.187404 (Hartree/Particle) Thermal correction to Energy= 0.199165 Thermal correction to Enthalpy= 0.200109 Thermal correction to Gibbs Free Energy= 0.148181 Sum of electronic and zero-point Energies= -666.909362 Sum of electronic and thermal Energies= -666.897600 Sum of electronic and thermal Enthalpies= -666.896656 Sum of electronic and thermal Free Energies= -666.948584 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 124.978 45.045 109.292 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.663 Rotational 0.889 2.981 31.673 Vibrational 123.201 39.084 35.955 Vibration 1 0.594 1.982 5.452 Vibration 2 0.596 1.977 4.733 Vibration 3 0.596 1.974 4.528 Vibration 4 0.611 1.926 2.993 Vibration 5 0.627 1.875 2.396 Vibration 6 0.640 1.834 2.098 Vibration 7 0.673 1.731 1.607 Vibration 8 0.678 1.716 1.553 Vibration 9 0.714 1.612 1.251 Vibration 10 0.749 1.516 1.046 Vibration 11 0.774 1.450 0.929 Vibration 12 0.793 1.400 0.851 Vibration 13 0.819 1.336 0.762 Vibration 14 0.862 1.236 0.642 Vibration 15 0.888 1.177 0.580 Vibration 16 0.903 1.144 0.548 Vibration 17 0.925 1.099 0.506 Vibration 18 0.958 1.033 0.451 Q Log10(Q) Ln(Q) Total Bot 0.693991D-68 -68.158646 -156.941083 Total V=0 0.109948D+19 18.041187 41.541369 Vib (Bot) 0.355802D-82 -82.448791 -189.845358 Vib (Bot) 1 0.570401D+01 0.756181 1.741170 Vib (Bot) 2 0.396048D+01 0.597747 1.376364 Vib (Bot) 3 0.356867D+01 0.552506 1.272192 Vib (Bot) 4 0.160780D+01 0.206231 0.474864 Vib (Bot) 5 0.115961D+01 0.064311 0.148082 Vib (Bot) 6 0.976422D+00 -0.010362 -0.023860 Vib (Bot) 7 0.720672D+00 -0.142263 -0.327572 Vib (Bot) 8 0.695572D+00 -0.157658 -0.363020 Vib (Bot) 9 0.562263D+00 -0.250061 -0.575786 Vib (Bot) 10 0.478455D+00 -0.320159 -0.737193 Vib (Bot) 11 0.432588D+00 -0.363926 -0.837970 Vib (Bot) 12 0.402443D+00 -0.395296 -0.910203 Vib (Bot) 13 0.368159D+00 -0.433965 -0.999241 Vib (Bot) 14 0.322677D+00 -0.491231 -1.131102 Vib (Bot) 15 0.299165D+00 -0.524089 -1.206759 Vib (Bot) 16 0.286882D+00 -0.542297 -1.248685 Vib (Bot) 17 0.270849D+00 -0.567272 -1.306193 Vib (Bot) 18 0.249234D+00 -0.603392 -1.389362 Vib (V=0) 0.563693D+04 3.751042 8.637094 Vib (V=0) 1 0.622589D+01 0.794201 1.828716 Vib (V=0) 2 0.449191D+01 0.652431 1.502279 Vib (V=0) 3 0.410352D+01 0.613157 1.411846 Vib (V=0) 4 0.218375D+01 0.339203 0.781043 Vib (V=0) 5 0.176281D+01 0.246206 0.566909 Vib (V=0) 6 0.159700D+01 0.203304 0.468124 Vib (V=0) 7 0.137714D+01 0.138977 0.320006 Vib (V=0) 8 0.135663D+01 0.132463 0.305006 Vib (V=0) 9 0.125242D+01 0.097751 0.225079 Vib (V=0) 10 0.119204D+01 0.076291 0.175666 Vib (V=0) 11 0.116116D+01 0.064892 0.149419 Vib (V=0) 12 0.114184D+01 0.057606 0.132642 Vib (V=0) 13 0.112092D+01 0.049574 0.114149 Vib (V=0) 14 0.109508D+01 0.039446 0.090828 Vib (V=0) 15 0.108267D+01 0.034495 0.079427 Vib (V=0) 16 0.107646D+01 0.031996 0.073674 Vib (V=0) 17 0.106865D+01 0.028834 0.066393 Vib (V=0) 18 0.105867D+01 0.024763 0.057018 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.104624D+09 8.019630 18.465880 Rotational 0.186430D+07 6.270515 14.438395 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005259 -0.000002618 -0.000002821 2 6 0.000066491 -0.000026000 0.000024074 3 6 -0.000041192 0.000011198 -0.000037591 4 6 -0.000002295 0.000007014 0.000022704 5 6 0.000003245 -0.000000398 0.000004256 6 6 0.000010410 -0.000007739 -0.000006849 7 6 -0.000012449 0.000003155 -0.000008523 8 6 0.000004483 0.000002772 0.000007100 9 6 0.000000132 -0.000002272 -0.000000367 10 6 -0.000006643 0.000003185 0.000000415 11 1 -0.000001202 -0.000000248 0.000000371 12 1 -0.000000485 -0.000000299 -0.000000444 13 1 0.000000883 0.000000908 -0.000001277 14 1 -0.000000992 -0.000000357 0.000000146 15 1 -0.000000428 -0.000004989 0.000000105 16 7 -0.000010600 0.000011219 -0.000021883 17 8 0.000000636 -0.000007889 0.000014457 18 8 0.000015312 -0.000011861 0.000008151 19 1 -0.000007237 0.000001599 -0.000001434 20 1 0.000000224 0.000002801 -0.000000794 21 1 -0.000000595 0.000002315 -0.000004318 22 8 -0.000018474 0.000014955 0.000004514 23 1 -0.000001433 0.000001209 0.000002095 24 1 -0.000003051 0.000002339 -0.000002086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066491 RMS 0.000013075 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000047881 RMS 0.000006192 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 --- 0.00114 0.00117 0.00384 0.00436 0.00560 Eigenvalues --- 0.01020 0.01379 0.01777 0.01912 0.01994 Eigenvalues --- 0.02316 0.02424 0.02897 0.03045 0.03628 Eigenvalues --- 0.04083 0.04193 0.04265 0.04500 0.04757 Eigenvalues --- 0.05476 0.06441 0.07417 0.07656 0.08047 Eigenvalues --- 0.08469 0.09345 0.10555 0.11137 0.11495 Eigenvalues --- 0.12096 0.13006 0.16306 0.16680 0.18096 Eigenvalues --- 0.18644 0.18914 0.19107 0.20291 0.21993 Eigenvalues --- 0.25054 0.25755 0.26618 0.26857 0.28159 Eigenvalues --- 0.29261 0.29796 0.31107 0.32717 0.32993 Eigenvalues --- 0.33486 0.33585 0.34302 0.34633 0.34743 Eigenvalues --- 0.35808 0.36415 0.36961 0.37169 0.37493 Eigenvalues --- 0.39844 0.44939 0.53705 0.66769 0.83989 Eigenvalues --- 0.86108 Angle between quadratic step and forces= 79.27 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00088406 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85212 0.00000 0.00000 0.00007 0.00007 2.85219 R2 2.90195 -0.00001 0.00000 -0.00006 -0.00006 2.90189 R3 2.06701 0.00000 0.00000 0.00002 0.00002 2.06702 R4 2.08199 0.00000 0.00000 0.00000 0.00000 2.08199 R5 2.89659 -0.00005 0.00000 -0.00028 -0.00028 2.89632 R6 2.29432 0.00002 0.00000 0.00006 0.00006 2.29438 R7 2.67944 0.00001 0.00000 0.00005 0.00005 2.67949 R8 2.69949 0.00000 0.00000 -0.00000 -0.00000 2.69948 R9 2.58203 0.00000 0.00000 -0.00000 -0.00000 2.58202 R10 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R11 2.78162 0.00000 0.00000 0.00002 0.00002 2.78165 R12 2.05136 -0.00000 0.00000 -0.00001 -0.00001 2.05136 R13 2.78084 0.00000 0.00000 -0.00001 -0.00001 2.78084 R14 3.00773 0.00001 0.00000 -0.00008 -0.00008 3.00765 R15 2.10269 -0.00000 0.00000 0.00001 0.00001 2.10270 R16 2.60076 -0.00001 0.00000 -0.00002 -0.00002 2.60074 R17 2.05329 -0.00000 0.00000 0.00000 0.00000 2.05330 R18 2.86209 0.00000 0.00000 -0.00003 -0.00003 2.86207 R19 2.90225 -0.00000 0.00000 0.00002 0.00002 2.90226 R20 2.06883 0.00000 0.00000 -0.00001 -0.00001 2.06882 R21 2.07849 0.00000 0.00000 0.00000 0.00000 2.07850 R22 2.07338 -0.00000 0.00000 -0.00000 -0.00000 2.07338 R23 2.06627 0.00000 0.00000 0.00000 0.00000 2.06627 R24 2.28892 0.00002 0.00000 0.00003 0.00003 2.28896 R25 2.29029 0.00001 0.00000 0.00002 0.00002 2.29031 A1 1.96469 0.00000 0.00000 0.00027 0.00026 1.96495 A2 1.88250 -0.00000 0.00000 -0.00008 -0.00008 1.88242 A3 1.86628 -0.00000 0.00000 -0.00012 -0.00012 1.86616 A4 1.96777 0.00000 0.00000 -0.00002 -0.00002 1.96774 A5 1.91984 0.00000 0.00000 0.00006 0.00006 1.91991 A6 1.85685 -0.00000 0.00000 -0.00013 -0.00013 1.85672 A7 2.05368 0.00001 0.00000 0.00019 0.00019 2.05387 A8 2.17681 -0.00001 0.00000 -0.00021 -0.00021 2.17660 A9 2.05255 0.00000 0.00000 0.00001 0.00001 2.05256 A10 2.03512 0.00000 0.00000 0.00004 0.00004 2.03516 A11 2.10148 0.00000 0.00000 -0.00004 -0.00004 2.10144 A12 2.14630 -0.00000 0.00000 -0.00000 -0.00000 2.14630 A13 2.09920 -0.00000 0.00000 -0.00002 -0.00002 2.09918 A14 2.05664 -0.00000 0.00000 -0.00003 -0.00003 2.05660 A15 2.12647 0.00001 0.00000 0.00005 0.00005 2.12652 A16 2.08414 0.00000 0.00000 0.00000 0.00000 2.08414 A17 2.13573 -0.00000 0.00000 -0.00002 -0.00002 2.13572 A18 2.06273 0.00000 0.00000 0.00001 0.00001 2.06274 A19 2.05307 0.00000 0.00000 0.00001 0.00001 2.05308 A20 1.97290 -0.00001 0.00000 0.00006 0.00006 1.97296 A21 1.84858 -0.00000 0.00000 -0.00015 -0.00015 1.84843 A22 1.97040 0.00001 0.00000 0.00002 0.00002 1.97042 A23 1.84601 -0.00000 0.00000 -0.00004 -0.00004 1.84597 A24 1.73274 0.00000 0.00000 0.00009 0.00009 1.73283 A25 2.12055 0.00000 0.00000 -0.00000 -0.00000 2.12055 A26 2.04420 -0.00000 0.00000 -0.00002 -0.00002 2.04418 A27 2.11797 -0.00000 0.00000 0.00002 0.00002 2.11799 A28 2.05004 0.00000 0.00000 0.00001 0.00001 2.05005 A29 2.10080 0.00000 0.00000 -0.00008 -0.00008 2.10072 A30 2.13141 -0.00000 0.00000 0.00006 0.00006 2.13147 A31 1.95421 -0.00000 0.00000 -0.00012 -0.00012 1.95409 A32 1.91003 0.00000 0.00000 0.00005 0.00005 1.91008 A33 1.88979 -0.00000 0.00000 0.00001 0.00001 1.88980 A34 1.93887 0.00000 0.00000 0.00006 0.00006 1.93893 A35 1.91148 0.00000 0.00000 -0.00000 -0.00000 1.91147 A36 1.85625 -0.00000 0.00000 0.00001 0.00001 1.85625 A37 1.93496 -0.00000 0.00000 -0.00002 -0.00002 1.93494 A38 1.92173 0.00000 0.00000 0.00004 0.00004 1.92177 A39 1.91496 0.00000 0.00000 0.00001 0.00001 1.91497 A40 1.91763 0.00000 0.00000 -0.00004 -0.00004 1.91759 A41 1.91149 0.00000 0.00000 0.00001 0.00001 1.91150 A42 1.86165 -0.00000 0.00000 0.00000 0.00000 1.86165 A43 2.01259 -0.00001 0.00000 0.00002 0.00002 2.01262 A44 2.01350 0.00002 0.00000 0.00004 0.00004 2.01354 A45 2.25605 -0.00002 0.00000 -0.00006 -0.00006 2.25599 D1 0.48838 0.00000 0.00000 -0.00168 -0.00168 0.48670 D2 -2.67208 -0.00000 0.00000 -0.00201 -0.00201 -2.67410 D3 2.67031 0.00000 0.00000 -0.00159 -0.00159 2.66873 D4 -0.49015 -0.00000 0.00000 -0.00192 -0.00192 -0.49207 D5 -1.62185 0.00000 0.00000 -0.00184 -0.00184 -1.62369 D6 1.50087 -0.00000 0.00000 -0.00217 -0.00217 1.49870 D7 -0.96841 0.00000 0.00000 0.00090 0.00090 -0.96750 D8 1.15737 -0.00000 0.00000 0.00087 0.00087 1.15824 D9 -3.08195 0.00000 0.00000 0.00090 0.00090 -3.08105 D10 -3.10294 0.00000 0.00000 0.00082 0.00082 -3.10212 D11 -0.97716 -0.00000 0.00000 0.00079 0.00079 -0.97638 D12 1.06670 0.00000 0.00000 0.00082 0.00082 1.06752 D13 1.11087 0.00000 0.00000 0.00096 0.00096 1.11183 D14 -3.04654 -0.00000 0.00000 0.00092 0.00092 -3.04561 D15 -1.00267 0.00000 0.00000 0.00096 0.00096 -1.00172 D16 -3.12197 -0.00000 0.00000 0.00122 0.00122 -3.12075 D17 -0.00541 -0.00000 0.00000 0.00127 0.00127 -0.00414 D18 0.03713 0.00000 0.00000 0.00153 0.00153 0.03865 D19 -3.12950 0.00000 0.00000 0.00158 0.00158 -3.12792 D20 3.09555 -0.00000 0.00000 -0.00031 -0.00031 3.09524 D21 -0.00177 -0.00000 0.00000 -0.00021 -0.00021 -0.00198 D22 -0.02031 -0.00000 0.00000 -0.00036 -0.00036 -0.02067 D23 -3.11763 -0.00000 0.00000 -0.00027 -0.00027 -3.11790 D24 -3.08890 0.00000 0.00000 0.00033 0.00033 -3.08857 D25 0.00711 0.00000 0.00000 0.00016 0.00016 0.00727 D26 0.02602 0.00000 0.00000 0.00038 0.00038 0.02640 D27 3.12203 0.00000 0.00000 0.00022 0.00022 3.12225 D28 0.09171 -0.00000 0.00000 0.00013 0.00013 0.09184 D29 -3.08726 -0.00000 0.00000 0.00006 0.00006 -3.08720 D30 -3.09596 -0.00000 0.00000 0.00002 0.00002 -3.09594 D31 0.00825 -0.00000 0.00000 -0.00004 -0.00004 0.00821 D32 -0.16470 0.00000 0.00000 0.00006 0.00006 -0.16464 D33 -2.51066 -0.00000 0.00000 -0.00005 -0.00005 -2.51071 D34 1.89340 -0.00000 0.00000 -0.00010 -0.00010 1.89330 D35 3.01271 0.00000 0.00000 0.00012 0.00012 3.01284 D36 0.66675 -0.00000 0.00000 0.00001 0.00001 0.66677 D37 -1.21237 -0.00000 0.00000 -0.00004 -0.00004 -1.21241 D38 0.17482 -0.00000 0.00000 -0.00003 -0.00003 0.17479 D39 -2.99892 -0.00000 0.00000 0.00006 0.00006 -2.99885 D40 2.52186 -0.00000 0.00000 0.00010 0.00010 2.52196 D41 -0.65188 -0.00000 0.00000 0.00019 0.00019 -0.65169 D42 -1.88465 0.00000 0.00000 0.00018 0.00018 -1.88447 D43 1.22480 0.00001 0.00000 0.00028 0.00028 1.22508 D44 -0.39834 0.00000 0.00000 0.00091 0.00091 -0.39744 D45 2.78757 0.00000 0.00000 0.00090 0.00090 2.78848 D46 -2.78264 0.00000 0.00000 0.00081 0.00081 -2.78183 D47 0.40327 0.00000 0.00000 0.00080 0.00080 0.40408 D48 1.55299 -0.00000 0.00000 0.00081 0.00081 1.55379 D49 -1.54428 -0.00000 0.00000 0.00080 0.00080 -1.54348 D50 -0.10558 -0.00000 0.00000 -0.00018 -0.00018 -0.10576 D51 3.08245 0.00000 0.00000 -0.00001 -0.00001 3.08244 D52 3.06951 -0.00000 0.00000 -0.00028 -0.00028 3.06923 D53 -0.02565 -0.00000 0.00000 -0.00011 -0.00011 -0.02575 D54 -0.48935 -0.00000 0.00000 -0.00100 -0.00100 -0.49036 D55 -2.64705 -0.00000 0.00000 -0.00104 -0.00104 -2.64808 D56 1.61972 -0.00000 0.00000 -0.00108 -0.00108 1.61864 D57 2.60448 -0.00000 0.00000 -0.00118 -0.00118 2.60330 D58 0.44679 -0.00000 0.00000 -0.00121 -0.00121 0.44558 D59 -1.56963 -0.00000 0.00000 -0.00125 -0.00125 -1.57088 D60 0.96410 -0.00000 0.00000 0.00045 0.00045 0.96455 D61 -1.16408 -0.00000 0.00000 0.00044 0.00044 -1.16364 D62 3.07969 -0.00000 0.00000 0.00045 0.00045 3.08014 D63 3.10550 -0.00000 0.00000 0.00048 0.00048 3.10597 D64 0.97731 0.00000 0.00000 0.00047 0.00047 0.97778 D65 -1.06211 -0.00000 0.00000 0.00048 0.00048 -1.06162 D66 -1.13236 -0.00000 0.00000 0.00052 0.00052 -1.13184 D67 3.02264 0.00000 0.00000 0.00051 0.00051 3.02316 D68 0.98322 0.00000 0.00000 0.00053 0.00053 0.98375 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.004493 0.001800 NO RMS Displacement 0.000884 0.001200 YES Predicted change in Energy=-4.859094D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5093 -DE/DX = 0.0 ! ! R2 R(1,10) 1.5356 -DE/DX = 0.0 ! ! R3 R(1,23) 1.0938 -DE/DX = 0.0 ! ! R4 R(1,24) 1.1017 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5327 -DE/DX = 0.0 ! ! R6 R(2,22) 1.2141 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4179 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4285 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3663 -DE/DX = 0.0 ! ! R10 R(4,21) 1.0852 -DE/DX = 0.0 ! ! R11 R(5,6) 1.472 -DE/DX = 0.0 ! ! R12 R(5,20) 1.0855 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4716 -DE/DX = 0.0 ! ! R14 R(6,16) 1.5916 -DE/DX = 0.0 ! ! R15 R(6,19) 1.1127 -DE/DX = 0.0 ! ! R16 R(7,8) 1.3763 -DE/DX = 0.0 ! ! R17 R(7,15) 1.0866 -DE/DX = 0.0 ! ! R18 R(8,9) 1.5145 -DE/DX = 0.0 ! ! R19 R(9,10) 1.5358 -DE/DX = 0.0 ! ! R20 R(9,13) 1.0948 -DE/DX = 0.0 ! ! R21 R(9,14) 1.0999 -DE/DX = 0.0 ! ! R22 R(10,11) 1.0972 -DE/DX = 0.0 ! ! R23 R(10,12) 1.0934 -DE/DX = 0.0 ! ! R24 R(16,17) 1.2113 -DE/DX = 0.0 ! ! R25 R(16,18) 1.212 -DE/DX = 0.0 ! ! A1 A(2,1,10) 112.5835 -DE/DX = 0.0 ! ! A2 A(2,1,23) 107.8547 -DE/DX = 0.0 ! ! A3 A(2,1,24) 106.9228 -DE/DX = 0.0 ! ! A4 A(10,1,23) 112.7435 -DE/DX = 0.0 ! ! A5 A(10,1,24) 110.0025 -DE/DX = 0.0 ! ! A6 A(23,1,24) 106.3824 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.6781 -DE/DX = 0.0 ! ! A8 A(1,2,22) 124.7102 -DE/DX = 0.0 ! ! A9 A(3,2,22) 117.6031 -DE/DX = 0.0 ! ! A10 A(2,3,4) 116.6059 -DE/DX = 0.0 ! ! A11 A(2,3,8) 120.4038 -DE/DX = 0.0 ! ! A12 A(4,3,8) 122.9739 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.2739 -DE/DX = 0.0 ! ! A14 A(3,4,21) 117.8347 -DE/DX = 0.0 ! ! A15 A(5,4,21) 121.8407 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.4125 -DE/DX = 0.0 ! ! A17 A(4,5,20) 122.3676 -DE/DX = 0.0 ! ! A18 A(6,5,20) 118.1864 -DE/DX = 0.0 ! ! A19 A(5,6,7) 117.6326 -DE/DX = 0.0 ! ! A20 A(5,6,16) 113.0422 -DE/DX = 0.0 ! ! A21 A(5,6,19) 105.9071 -DE/DX = 0.0 ! ! A22 A(7,6,16) 112.8968 -DE/DX = 0.0 ! ! A23 A(7,6,19) 105.7663 -DE/DX = 0.0 ! ! A24 A(16,6,19) 99.2838 -DE/DX = 0.0 ! ! A25 A(6,7,8) 121.4986 -DE/DX = 0.0 ! ! A26 A(6,7,15) 117.1232 -DE/DX = 0.0 ! ! A27 A(8,7,15) 121.3521 -DE/DX = 0.0 ! ! A28 A(3,8,7) 117.459 -DE/DX = 0.0 ! ! A29 A(3,8,9) 120.3625 -DE/DX = 0.0 ! ! A30 A(7,8,9) 122.1242 -DE/DX = 0.0 ! ! A31 A(8,9,10) 111.9613 -DE/DX = 0.0 ! ! A32 A(8,9,13) 109.4395 -DE/DX = 0.0 ! ! A33 A(8,9,14) 108.2777 -DE/DX = 0.0 ! ! A34 A(10,9,13) 111.0926 -DE/DX = 0.0 ! ! A35 A(10,9,14) 109.5194 -DE/DX = 0.0 ! ! A36 A(13,9,14) 106.3555 -DE/DX = 0.0 ! ! A37 A(1,10,9) 110.8637 -DE/DX = 0.0 ! ! A38 A(1,10,11) 110.1095 -DE/DX = 0.0 ! ! A39 A(1,10,12) 109.7195 -DE/DX = 0.0 ! ! A40 A(9,10,11) 109.8699 -DE/DX = 0.0 ! ! A41 A(9,10,12) 109.5211 -DE/DX = 0.0 ! ! A42 A(11,10,12) 106.6647 -DE/DX = 0.0 ! ! A43 A(6,16,17) 115.3144 -DE/DX = 0.0 ! ! A44 A(6,16,18) 115.3676 -DE/DX = 0.0 ! ! A45 A(17,16,18) 129.2586 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) 27.8858 -DE/DX = 0.0 ! ! D2 D(10,1,2,22) -153.2144 -DE/DX = 0.0 ! ! D3 D(23,1,2,3) 152.9067 -DE/DX = 0.0 ! ! D4 D(23,1,2,22) -28.1935 -DE/DX = 0.0 ! ! D5 D(24,1,2,3) -93.0305 -DE/DX = 0.0 ! ! D6 D(24,1,2,22) 85.8693 -DE/DX = 0.0 ! ! D7 D(2,1,10,9) -55.4339 -DE/DX = 0.0 ! ! D8 D(2,1,10,11) 66.3622 -DE/DX = 0.0 ! ! D9 D(2,1,10,12) -176.5311 -DE/DX = 0.0 ! ! D10 D(23,1,10,9) -177.7384 -DE/DX = 0.0 ! ! D11 D(23,1,10,11) -55.9423 -DE/DX = 0.0 ! ! D12 D(23,1,10,12) 61.1644 -DE/DX = 0.0 ! ! D13 D(24,1,10,9) 63.7031 -DE/DX = 0.0 ! ! D14 D(24,1,10,11) -174.5008 -DE/DX = 0.0 ! ! D15 D(24,1,10,12) -57.3942 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -178.806 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) -0.2369 -DE/DX = 0.0 ! ! D18 D(22,2,3,4) 2.2146 -DE/DX = 0.0 ! ! D19 D(22,2,3,8) -179.2164 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 177.3445 -DE/DX = 0.0 ! ! D21 D(2,3,4,21) -0.1135 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) -1.1844 -DE/DX = 0.0 ! ! D23 D(8,3,4,21) -178.6424 -DE/DX = 0.0 ! ! D24 D(2,3,8,7) -176.9622 -DE/DX = 0.0 ! ! D25 D(2,3,8,9) 0.4167 -DE/DX = 0.0 ! ! D26 D(4,3,8,7) 1.5127 -DE/DX = 0.0 ! ! D27 D(4,3,8,9) 178.8916 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 5.2621 -DE/DX = 0.0 ! ! D29 D(3,4,5,20) -176.8834 -DE/DX = 0.0 ! ! D30 D(21,4,5,6) -177.384 -DE/DX = 0.0 ! ! D31 D(21,4,5,20) 0.4704 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) -9.4331 -DE/DX = 0.0 ! ! D33 D(4,5,6,16) -143.8531 -DE/DX = 0.0 ! ! D34 D(4,5,6,19) 108.4782 -DE/DX = 0.0 ! ! D35 D(20,5,6,7) 172.6229 -DE/DX = 0.0 ! ! D36 D(20,5,6,16) 38.2029 -DE/DX = 0.0 ! ! D37 D(20,5,6,19) -69.4658 -DE/DX = 0.0 ! ! D38 D(5,6,7,8) 10.0146 -DE/DX = 0.0 ! ! D39 D(5,6,7,15) -171.8217 -DE/DX = 0.0 ! ! D40 D(16,6,7,8) 144.4975 -DE/DX = 0.0 ! ! D41 D(16,6,7,15) -37.3389 -DE/DX = 0.0 ! ! D42 D(19,6,7,8) -107.972 -DE/DX = 0.0 ! ! D43 D(19,6,7,15) 70.1917 -DE/DX = 0.0 ! ! D44 D(5,6,16,17) -22.7714 -DE/DX = 0.0 ! ! D45 D(5,6,16,18) 159.7679 -DE/DX = 0.0 ! ! D46 D(7,6,16,17) -159.3874 -DE/DX = 0.0 ! ! D47 D(7,6,16,18) 23.152 -DE/DX = 0.0 ! ! D48 D(19,6,16,17) 89.0258 -DE/DX = 0.0 ! ! D49 D(19,6,16,18) -88.4348 -DE/DX = 0.0 ! ! D50 D(6,7,8,3) -6.0597 -DE/DX = 0.0 ! ! D51 D(6,7,8,9) 176.6107 -DE/DX = 0.0 ! ! D52 D(15,7,8,3) 175.8541 -DE/DX = 0.0 ! ! D53 D(15,7,8,9) -1.4754 -DE/DX = 0.0 ! ! D54 D(3,8,9,10) -28.0955 -DE/DX = 0.0 ! ! D55 D(3,8,9,13) -151.7241 -DE/DX = 0.0 ! ! D56 D(3,8,9,14) 92.7414 -DE/DX = 0.0 ! ! D57 D(7,8,9,10) 149.1582 -DE/DX = 0.0 ! ! D58 D(7,8,9,13) 25.5296 -DE/DX = 0.0 ! ! D59 D(7,8,9,14) -90.0049 -DE/DX = 0.0 ! ! D60 D(8,9,10,1) 55.2648 -DE/DX = 0.0 ! ! D61 D(8,9,10,11) -66.6715 -DE/DX = 0.0 ! ! D62 D(8,9,10,12) 176.4791 -DE/DX = 0.0 ! ! D63 D(13,9,10,1) 177.9592 -DE/DX = 0.0 ! ! D64 D(13,9,10,11) 56.0229 -DE/DX = 0.0 ! ! D65 D(13,9,10,12) -60.8266 -DE/DX = 0.0 ! ! D66 D(14,9,10,1) -64.8496 -DE/DX = 0.0 ! ! D67 D(14,9,10,11) 173.2141 -DE/DX = 0.0 ! ! D68 D(14,9,10,12) 56.3646 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.124088D+01 0.315399D+01 0.105206D+02 x 0.209611D+00 0.532777D+00 0.177715D+01 y 0.100307D+01 0.254956D+01 0.850442D+01 z -0.699771D+00 -0.177864D+01 -0.593291D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.122906D+03 0.182129D+02 0.202645D+02 aniso 0.982710D+02 0.145623D+02 0.162027D+02 xx 0.153074D+03 0.226832D+02 0.252385D+02 yx -0.164873D+02 -0.244317D+01 -0.271839D+01 yy 0.672744D+02 0.996903D+01 0.110920D+02 zx 0.228168D+02 0.338110D+01 0.376198D+01 zy -0.999482D+01 -0.148108D+01 -0.164792D+01 zz 0.148371D+03 0.219863D+02 0.244631D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.13432064 -0.06234168 0.20715416 6 0.21075416 -2.35810331 -1.44964555 6 2.91862582 -3.23911320 -1.98020959 6 3.19513145 -5.37142037 -3.57901654 6 5.54739815 -6.21539624 -4.22817243 6 7.78807998 -5.03189096 -3.08096732 6 7.40189817 -2.72013556 -1.58439390 6 5.01933146 -1.90256540 -0.93717939 6 4.59579154 0.39186370 0.72046750 6 2.12021571 1.75958309 0.06939512 1 2.25106699 2.58966252 -1.82606260 1 1.83110587 3.32720214 1.38410472 1 6.21624306 1.66761967 0.55730111 1 4.54222676 -0.23589317 2.70117143 1 9.08151778 -1.71645543 -0.96188383 7 10.11084247 -4.82196779 -4.98021328 8 10.08299314 -6.30024576 -6.72751891 8 11.69830824 -3.26874516 -4.42083949 1 8.57059024 -6.45390958 -1.74423502 1 5.83398990 -7.78207249 -5.52102937 1 1.49149770 -6.24133745 -4.31831226 8 -1.50284747 -3.57911353 -2.36430785 1 -1.92061154 0.83551170 -0.31775936 1 -0.37420556 -0.75222263 2.15681718 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.124088D+01 0.315399D+01 0.105206D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.124088D+01 0.315399D+01 0.105206D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.122906D+03 0.182129D+02 0.202645D+02 aniso 0.982710D+02 0.145623D+02 0.162027D+02 xx 0.162975D+03 0.241504D+02 0.268709D+02 yx -0.116636D+02 -0.172837D+01 -0.192307D+01 yy 0.109969D+03 0.162957D+02 0.181314D+02 zx -0.201759D+02 -0.298976D+01 -0.332656D+01 zy 0.377026D+02 0.558695D+01 0.621632D+01 zz 0.957758D+02 0.141925D+02 0.157913D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-13\Freq\RB3LYP\6-31G(d)\C10H10N1O3(1+)\BESSELMAN\10 -Feb-2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 31G(d) Freq\\C10H10O3N(+1) para-arenium 2\\1,1\C,-0.0541455566,0.11402 53861,-0.0471582703\C,-0.1290435167,0.0966280319,1.4601582087\C,1.1896 236018,0.0159761634,2.2374100128\C,1.091838497,-0.0238020839,3.6513707 345\C,2.2168711833,-0.1501626194,4.4163835805\C,3.5381849022,-0.127563 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Boundary, n. In political geography, an imaginary line between two nations, separating the imaginary rights of one from the imaginary rights of another. -- Ambrose Bierce Job cpu time: 0 days 0 hours 50 minutes 19.1 seconds. Elapsed time: 0 days 0 hours 4 minutes 12.4 seconds. File lengths (MBytes): RWF= 158 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Wed Feb 10 11:01:03 2021.