Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/122261/Gau-1318113.inp" -scrdir="/scratch/webmo-1704971/122261/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1318114. 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 9-Mar-2024 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) 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=4,6=6,7=112,11=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=4,6=6,7=112,11=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; -------------------------------------------- C10H11O3N 4-oxo-4-(phenylamino)butanoic acid -------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 O 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 O 3 B5 2 A4 1 D3 0 H 2 B6 1 A5 3 D4 0 H 2 B7 1 A6 3 D5 0 C 1 B8 2 A7 3 D6 0 N 9 B9 1 A8 2 D7 0 C 10 B10 9 A9 1 D8 0 C 11 B11 10 A10 9 D9 0 C 12 B12 11 A11 10 D10 0 C 13 B13 12 A12 11 D11 0 C 14 B14 13 A13 12 D12 0 C 11 B15 12 A14 13 D13 0 H 16 B16 11 A15 12 D14 0 H 15 B17 16 A16 11 D15 0 H 14 B18 15 A17 16 D16 0 H 13 B19 14 A18 15 D17 0 H 12 B20 11 A19 16 D18 0 H 10 B21 11 A20 12 D19 0 O 9 B22 1 A21 2 D20 0 H 1 B23 2 A22 3 D21 0 H 1 B24 2 A23 3 D22 0 Variables: B1 1.53628 B2 1.51681 B3 1.34301 B4 0.97063 B5 1.20668 B6 1.11585 B7 1.11485 B8 1.52505 B9 1.37636 B10 1.41408 B11 1.34401 B12 1.34375 B13 1.34175 B14 1.34071 B15 1.3449 B16 1.1046 B17 1.10407 B18 1.10417 B19 1.10399 B20 1.10097 B21 1.01862 B22 1.20767 B23 1.11583 B24 1.1164 A1 112.25372 A2 112.35376 A3 102.58576 A4 126.45701 A5 110.75651 A6 110.09985 A7 112.9554 A8 115.14286 A9 126.97339 A10 125.68221 A11 119.98779 A12 120.53784 A13 119.59579 A14 119.23257 A15 120.18693 A16 119.96069 A17 120.06061 A18 119.42947 A19 122.12181 A20 110.30708 A21 119.58995 A22 109.66476 A23 109.21285 D1 -78.3183 D2 -179.66963 D3 102.55705 D4 -122.66014 D5 120.09263 D6 180. D7 178.88897 D8 171.41309 D9 -12.562 D10 -178.4567 D11 0.19354 D12 0.00405 D13 -0.61301 D14 -179.11604 D15 -179.9466 D16 -179.32682 D17 -179.46028 D18 178.10384 D19 162.00215 D20 0. D21 59.03999 D22 -58.51193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5363 estimate D2E/DX2 ! ! R2 R(1,9) 1.5251 estimate D2E/DX2 ! ! R3 R(1,24) 1.1158 estimate D2E/DX2 ! ! R4 R(1,25) 1.1164 estimate D2E/DX2 ! ! R5 R(2,3) 1.5168 estimate D2E/DX2 ! ! R6 R(2,7) 1.1158 estimate D2E/DX2 ! ! R7 R(2,8) 1.1149 estimate D2E/DX2 ! ! R8 R(3,4) 1.343 estimate D2E/DX2 ! ! R9 R(3,6) 1.2067 estimate D2E/DX2 ! ! R10 R(4,5) 0.9706 estimate D2E/DX2 ! ! R11 R(9,10) 1.3764 estimate D2E/DX2 ! ! R12 R(9,23) 1.2077 estimate D2E/DX2 ! ! R13 R(10,11) 1.4141 estimate D2E/DX2 ! ! R14 R(10,22) 1.0186 estimate D2E/DX2 ! ! R15 R(11,12) 1.344 estimate D2E/DX2 ! ! R16 R(11,16) 1.3449 estimate D2E/DX2 ! ! R17 R(12,13) 1.3437 estimate D2E/DX2 ! ! R18 R(12,21) 1.101 estimate D2E/DX2 ! ! R19 R(13,14) 1.3418 estimate D2E/DX2 ! ! R20 R(13,20) 1.104 estimate D2E/DX2 ! ! R21 R(14,15) 1.3407 estimate D2E/DX2 ! ! R22 R(14,19) 1.1042 estimate D2E/DX2 ! ! R23 R(15,16) 1.3414 estimate D2E/DX2 ! ! R24 R(15,18) 1.1041 estimate D2E/DX2 ! ! R25 R(16,17) 1.1046 estimate D2E/DX2 ! ! A1 A(2,1,9) 112.9554 estimate D2E/DX2 ! ! A2 A(2,1,24) 109.6648 estimate D2E/DX2 ! ! A3 A(2,1,25) 109.2128 estimate D2E/DX2 ! ! A4 A(9,1,24) 108.3504 estimate D2E/DX2 ! ! A5 A(9,1,25) 109.0155 estimate D2E/DX2 ! ! A6 A(24,1,25) 107.4921 estimate D2E/DX2 ! ! A7 A(1,2,3) 112.2537 estimate D2E/DX2 ! ! A8 A(1,2,7) 110.7565 estimate D2E/DX2 ! ! A9 A(1,2,8) 110.0998 estimate D2E/DX2 ! ! A10 A(3,2,7) 109.4405 estimate D2E/DX2 ! ! A11 A(3,2,8) 107.7969 estimate D2E/DX2 ! ! A12 A(7,2,8) 106.2751 estimate D2E/DX2 ! ! A13 A(2,3,4) 112.3538 estimate D2E/DX2 ! ! A14 A(2,3,6) 126.457 estimate D2E/DX2 ! ! A15 A(4,3,6) 121.1834 estimate D2E/DX2 ! ! A16 A(3,4,5) 102.5858 estimate D2E/DX2 ! ! A17 A(1,9,10) 115.1429 estimate D2E/DX2 ! ! A18 A(1,9,23) 119.59 estimate D2E/DX2 ! ! A19 A(10,9,23) 125.2568 estimate D2E/DX2 ! ! A20 A(9,10,11) 126.9734 estimate D2E/DX2 ! ! A21 A(9,10,22) 122.4903 estimate D2E/DX2 ! ! A22 A(11,10,22) 110.3071 estimate D2E/DX2 ! ! A23 A(10,11,12) 125.6822 estimate D2E/DX2 ! ! A24 A(10,11,16) 115.0535 estimate D2E/DX2 ! ! A25 A(12,11,16) 119.2326 estimate D2E/DX2 ! ! A26 A(11,12,13) 119.9878 estimate D2E/DX2 ! ! A27 A(11,12,21) 122.1218 estimate D2E/DX2 ! ! A28 A(13,12,21) 117.8785 estimate D2E/DX2 ! ! A29 A(12,13,14) 120.5378 estimate D2E/DX2 ! ! A30 A(12,13,20) 120.0305 estimate D2E/DX2 ! ! A31 A(14,13,20) 119.4295 estimate D2E/DX2 ! ! A32 A(13,14,15) 119.5958 estimate D2E/DX2 ! ! A33 A(13,14,19) 120.3421 estimate D2E/DX2 ! ! A34 A(15,14,19) 120.0606 estimate D2E/DX2 ! ! A35 A(14,15,16) 119.9195 estimate D2E/DX2 ! ! A36 A(14,15,18) 120.116 estimate D2E/DX2 ! ! A37 A(16,15,18) 119.9607 estimate D2E/DX2 ! ! A38 A(11,16,15) 120.7217 estimate D2E/DX2 ! ! A39 A(11,16,17) 120.1869 estimate D2E/DX2 ! ! A40 A(15,16,17) 119.0913 estimate D2E/DX2 ! ! D1 D(9,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(9,1,2,7) 57.3399 estimate D2E/DX2 ! ! D3 D(9,1,2,8) -59.9074 estimate D2E/DX2 ! ! D4 D(24,1,2,3) 59.04 estimate D2E/DX2 ! ! D5 D(24,1,2,7) -63.6201 estimate D2E/DX2 ! ! D6 D(24,1,2,8) 179.1326 estimate D2E/DX2 ! ! D7 D(25,1,2,3) -58.5119 estimate D2E/DX2 ! ! D8 D(25,1,2,7) 178.8279 estimate D2E/DX2 ! ! D9 D(25,1,2,8) 61.5807 estimate D2E/DX2 ! ! D10 D(2,1,9,10) 178.889 estimate D2E/DX2 ! ! D11 D(2,1,9,23) 0.0 estimate D2E/DX2 ! ! D12 D(24,1,9,10) -59.4073 estimate D2E/DX2 ! ! D13 D(24,1,9,23) 121.7038 estimate D2E/DX2 ! ! D14 D(25,1,9,10) 57.2895 estimate D2E/DX2 ! ! D15 D(25,1,9,23) -121.5995 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -78.3183 estimate D2E/DX2 ! ! D17 D(1,2,3,6) 102.5571 estimate D2E/DX2 ! ! D18 D(7,2,3,4) 45.0825 estimate D2E/DX2 ! ! D19 D(7,2,3,6) -134.0421 estimate D2E/DX2 ! ! D20 D(8,2,3,4) 160.2604 estimate D2E/DX2 ! ! D21 D(8,2,3,6) -18.8643 estimate D2E/DX2 ! ! D22 D(2,3,4,5) -179.6696 estimate D2E/DX2 ! ! D23 D(6,3,4,5) -0.4926 estimate D2E/DX2 ! ! D24 D(1,9,10,11) 171.4131 estimate D2E/DX2 ! ! D25 D(1,9,10,22) -2.5408 estimate D2E/DX2 ! ! D26 D(23,9,10,11) -9.7701 estimate D2E/DX2 ! ! D27 D(23,9,10,22) 176.276 estimate D2E/DX2 ! ! D28 D(9,10,11,12) -12.562 estimate D2E/DX2 ! ! D29 D(9,10,11,16) 169.5151 estimate D2E/DX2 ! ! D30 D(22,10,11,12) 162.0022 estimate D2E/DX2 ! ! D31 D(22,10,11,16) -15.9208 estimate D2E/DX2 ! ! D32 D(10,11,12,13) -178.4567 estimate D2E/DX2 ! ! D33 D(10,11,12,21) 0.2602 estimate D2E/DX2 ! ! D34 D(16,11,12,13) -0.613 estimate D2E/DX2 ! ! D35 D(16,11,12,21) 178.1038 estimate D2E/DX2 ! ! D36 D(10,11,16,15) 178.9147 estimate D2E/DX2 ! ! D37 D(10,11,16,17) -1.0494 estimate D2E/DX2 ! ! D38 D(12,11,16,15) 0.848 estimate D2E/DX2 ! ! D39 D(12,11,16,17) -179.116 estimate D2E/DX2 ! ! D40 D(11,12,13,14) 0.1935 estimate D2E/DX2 ! ! D41 D(11,12,13,20) 179.6547 estimate D2E/DX2 ! ! D42 D(21,12,13,14) -178.5771 estimate D2E/DX2 ! ! D43 D(21,12,13,20) 0.884 estimate D2E/DX2 ! ! D44 D(12,13,14,15) 0.0041 estimate D2E/DX2 ! ! D45 D(12,13,14,19) 179.5542 estimate D2E/DX2 ! ! D46 D(20,13,14,15) -179.4603 estimate D2E/DX2 ! ! D47 D(20,13,14,19) 0.0898 estimate D2E/DX2 ! ! D48 D(13,14,15,16) 0.2246 estimate D2E/DX2 ! ! D49 D(13,14,15,18) 179.5135 estimate D2E/DX2 ! ! D50 D(19,14,15,16) -179.3268 estimate D2E/DX2 ! ! D51 D(19,14,15,18) -0.0379 estimate D2E/DX2 ! ! D52 D(14,15,16,11) -0.6566 estimate D2E/DX2 ! ! D53 D(14,15,16,17) 179.3079 estimate D2E/DX2 ! ! D54 D(18,15,16,11) -179.9466 estimate D2E/DX2 ! ! D55 D(18,15,16,17) 0.0178 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= 130 maximum allowed number of steps= 150. 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 1.536278 3 6 0 1.403833 0.000000 2.110707 4 8 0 1.971809 -1.216362 2.071385 5 1 0 2.842453 -1.056208 2.469445 6 8 0 1.987549 0.947322 2.577543 7 1 0 -0.563088 -0.878443 1.931730 8 1 0 -0.524942 0.905841 1.919405 9 6 0 -1.404281 -0.000000 -0.594792 10 7 0 -1.456907 0.024159 -1.969931 11 6 0 -2.604369 -0.138763 -2.780126 12 6 0 -3.803236 -0.579358 -2.361861 13 6 0 -4.810734 -0.720141 -3.239807 14 6 0 -4.630617 -0.427717 -4.536858 15 6 0 -3.434552 0.008210 -4.957449 16 6 0 -2.426729 0.144767 -4.082739 17 1 0 -1.443803 0.493980 -4.446134 18 1 0 -3.274523 0.243678 -6.024179 19 1 0 -5.458612 -0.551574 -5.256768 20 1 0 -5.794144 -1.087420 -2.898030 21 1 0 -3.992367 -0.854531 -1.312746 22 1 0 -0.620423 0.078916 -2.548626 23 8 0 -2.362968 -0.000000 0.139629 24 1 0 0.540548 -0.901048 -0.375495 25 1 0 0.550639 0.898981 -0.367382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536278 0.000000 3 C 2.534922 1.516811 0.000000 4 O 3.107765 2.377795 1.343012 0.000000 5 H 3.910662 3.172683 1.820412 0.970630 0.000000 6 O 3.389911 2.435570 1.206681 2.222154 2.180981 7 H 2.195521 1.115846 2.161590 2.561132 3.452311 8 H 2.186373 1.114853 2.139466 3.280337 3.935928 9 C 1.525052 2.552149 3.899389 4.470573 5.342273 10 N 2.450263 3.796928 4.983575 5.443089 6.273735 11 C 3.811967 5.043147 6.324965 6.755722 7.620208 12 C 4.514271 5.476836 6.888620 7.308254 8.230072 13 C 5.844494 6.817092 8.232098 8.628898 9.554045 14 C 6.496817 7.649087 8.988195 9.374586 10.263043 15 C 6.030964 7.346067 8.565563 8.951694 9.782257 16 C 4.751708 6.122362 7.283745 7.685899 8.493394 17 H 4.700711 6.173964 7.165557 7.554451 8.282530 18 H 6.860948 8.242717 9.387372 9.756734 10.547452 19 H 7.598308 8.731904 10.083505 10.457291 11.351507 20 H 6.569107 7.376834 8.836334 9.220724 10.168657 21 H 4.288651 4.978570 6.447421 6.866926 7.814117 22 H 2.624243 4.132504 5.080672 5.453615 6.201698 23 O 2.367090 2.744858 4.251346 4.899134 5.800003 24 H 1.115830 2.181502 2.781788 2.852218 3.662857 25 H 1.116396 2.176072 2.770746 3.527320 4.137966 6 7 8 9 10 6 O 0.000000 7 H 3.202536 0.000000 8 H 2.597590 1.784734 0.000000 9 C 4.739793 2.804030 2.813356 0.000000 10 N 5.778929 4.103238 4.095468 1.376357 0.000000 11 C 7.139321 5.188019 5.244121 2.497028 1.414082 12 C 7.762837 5.387294 5.593055 3.035320 2.454200 13 C 9.101573 6.694203 6.901398 4.372485 3.662611 14 C 9.813539 7.654448 7.766484 5.111953 4.106792 15 C 9.330446 7.516133 7.520818 4.811948 3.582820 16 C 8.030523 6.379182 6.342063 3.637599 2.327887 17 H 7.830181 6.583035 6.444689 3.883093 2.520413 18 H 10.108122 8.479830 8.432033 5.747645 4.448465 19 H 10.911848 8.703305 8.829644 6.202890 5.210413 20 H 9.730201 7.122795 7.412507 5.075262 4.572592 21 H 7.358017 4.720928 5.056555 2.818487 2.762707 22 H 5.816637 4.581858 4.544912 2.106687 1.018622 23 O 5.076203 2.687538 2.714128 1.207665 2.296035 24 H 3.772362 2.557697 3.109129 2.154609 2.718099 25 H 3.277137 3.112160 2.527116 2.163700 2.713617 11 12 13 14 15 11 C 0.000000 12 C 1.344005 0.000000 13 C 2.327521 1.343749 0.000000 14 C 2.697273 2.331988 1.341750 0.000000 15 C 2.334854 2.686679 2.318333 1.340709 0.000000 16 C 1.344897 2.319601 2.672467 2.321871 1.341445 17 H 2.126702 3.326134 3.776974 3.318665 2.111989 18 H 3.334553 3.790712 3.322893 2.121765 1.104068 19 H 3.801430 3.334896 2.125157 1.104168 2.121265 20 H 3.329942 2.123516 1.103993 2.115362 3.318024 21 H 2.142911 1.100969 2.097939 3.314276 3.786733 22 H 2.009233 3.255534 4.321449 4.504597 3.704963 23 O 2.933001 2.944058 4.234471 5.214854 5.208509 24 H 4.031604 4.787232 6.072334 6.654467 6.133717 25 H 4.105158 5.011951 6.294180 6.781598 6.143610 16 17 18 19 20 16 C 0.000000 17 H 1.104603 0.000000 18 H 2.120784 2.429900 0.000000 19 H 3.324989 4.227174 2.447772 0.000000 20 H 3.776414 4.880872 4.230025 2.441998 0.000000 21 H 3.335069 4.258143 4.890702 4.218645 2.411174 22 H 2.370776 2.109684 4.376169 5.580288 5.315055 23 O 4.225330 4.702988 6.235610 6.245666 4.709865 24 H 4.862317 4.738550 6.911787 7.742021 6.821015 25 H 4.820523 4.558294 6.860076 7.881707 7.113807 21 22 23 24 25 21 H 0.000000 22 H 3.710624 0.000000 23 O 2.344048 3.204592 0.000000 24 H 4.629031 2.651544 3.083448 0.000000 25 H 4.960587 2.608011 3.091009 1.800075 0.000000 Stoichiometry C10H11NO3 Framework group C1[X(C10H11NO3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.724356 -0.396165 -0.023205 2 6 0 2.876939 0.606595 -0.184991 3 6 0 4.235222 -0.047788 -0.018961 4 8 0 4.546717 -0.258042 1.270397 5 1 0 5.424976 -0.667126 1.211813 6 8 0 4.997671 -0.351651 -0.903504 7 1 0 2.776979 1.445037 0.544485 8 1 0 2.843081 1.068896 -1.198909 9 6 0 0.350500 0.245256 -0.187163 10 7 0 -0.715273 -0.618344 -0.074544 11 6 0 -2.085667 -0.274770 -0.014509 12 6 0 -2.576178 0.961266 0.180332 13 6 0 -3.904326 1.153772 0.248363 14 6 0 -4.750232 0.119351 0.127076 15 6 0 -4.263449 -1.115260 -0.063391 16 6 0 -2.937633 -1.309311 -0.126883 17 1 0 -2.551167 -2.333779 -0.272678 18 1 0 -4.951428 -1.973759 -0.156287 19 1 0 -5.840765 0.280168 0.190820 20 1 0 -4.307838 2.167929 0.414085 21 1 0 -1.921754 1.837176 0.309348 22 1 0 -0.595346 -1.619839 0.067643 23 8 0 0.268221 1.427561 -0.419199 24 1 0 1.774384 -0.865840 0.987724 25 1 0 1.837730 -1.211072 -0.777799 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6987853 0.2310589 0.2220719 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 472 symmetry adapted cartesian basis functions of A symmetry. There are 444 symmetry adapted basis functions of A symmetry. 444 basis functions, 676 primitive gaussians, 472 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 819.2019035007 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 444 RedAO= T EigKep= 1.44D-06 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. SCF Done: E(RB3LYP) = -668.339912399 A.U. after 14 cycles NFock= 14 Conv=0.62D-08 -V/T= 2.0030 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.18469 -19.12435 -19.10850 -14.36644 -10.31568 Alpha occ. eigenvalues -- -10.29338 -10.21910 -10.20776 -10.20021 -10.17590 Alpha occ. eigenvalues -- -10.17386 -10.17098 -10.16732 -10.16635 -1.13026 Alpha occ. eigenvalues -- -1.06639 -1.03235 -0.96317 -0.88621 -0.81334 Alpha occ. eigenvalues -- -0.77342 -0.76943 -0.70818 -0.65289 -0.63035 Alpha occ. eigenvalues -- -0.60851 -0.58518 -0.55493 -0.52224 -0.50788 Alpha occ. eigenvalues -- -0.49871 -0.48792 -0.47883 -0.47085 -0.46724 Alpha occ. eigenvalues -- -0.44669 -0.43736 -0.43088 -0.42759 -0.40567 Alpha occ. eigenvalues -- -0.39580 -0.38954 -0.37114 -0.36805 -0.35678 Alpha occ. eigenvalues -- -0.33760 -0.32796 -0.29342 -0.27795 -0.27155 Alpha occ. eigenvalues -- -0.24260 Alpha virt. eigenvalues -- -0.02574 -0.01807 -0.01572 -0.01260 -0.00217 Alpha virt. eigenvalues -- 0.00558 0.01543 0.02064 0.02940 0.03626 Alpha virt. eigenvalues -- 0.03941 0.04625 0.04796 0.05288 0.06291 Alpha virt. eigenvalues -- 0.06653 0.06991 0.07492 0.07662 0.08649 Alpha virt. eigenvalues -- 0.09377 0.09767 0.10502 0.11263 0.12284 Alpha virt. eigenvalues -- 0.12820 0.13032 0.13559 0.13934 0.14180 Alpha virt. eigenvalues -- 0.14541 0.14934 0.15389 0.15988 0.16174 Alpha virt. eigenvalues -- 0.16378 0.17382 0.17824 0.18327 0.18757 Alpha virt. eigenvalues -- 0.19495 0.19588 0.19959 0.20275 0.20393 Alpha virt. eigenvalues -- 0.20682 0.21215 0.21505 0.22303 0.22895 Alpha virt. eigenvalues -- 0.23097 0.23178 0.24134 0.24756 0.25094 Alpha virt. eigenvalues -- 0.25462 0.25819 0.26448 0.27089 0.27525 Alpha virt. eigenvalues -- 0.27581 0.27905 0.28827 0.29066 0.29613 Alpha virt. eigenvalues -- 0.29889 0.30489 0.30821 0.31580 0.32332 Alpha virt. eigenvalues -- 0.32630 0.33641 0.33718 0.34486 0.34838 Alpha virt. eigenvalues -- 0.35173 0.36375 0.37805 0.38662 0.39169 Alpha virt. eigenvalues -- 0.41029 0.42525 0.43366 0.45975 0.46541 Alpha virt. eigenvalues -- 0.47092 0.48102 0.48447 0.49238 0.51370 Alpha virt. eigenvalues -- 0.51492 0.51996 0.52522 0.53361 0.53752 Alpha virt. eigenvalues -- 0.54663 0.55145 0.56842 0.57650 0.58056 Alpha virt. eigenvalues -- 0.58169 0.59363 0.59633 0.61034 0.61525 Alpha virt. eigenvalues -- 0.62451 0.63176 0.64027 0.64252 0.64773 Alpha virt. eigenvalues -- 0.65146 0.66085 0.66436 0.67350 0.67877 Alpha virt. eigenvalues -- 0.68179 0.69425 0.70487 0.70632 0.71763 Alpha virt. eigenvalues -- 0.72207 0.73403 0.74506 0.75594 0.77200 Alpha virt. eigenvalues -- 0.77875 0.78352 0.78911 0.79356 0.80200 Alpha virt. eigenvalues -- 0.81264 0.82628 0.82870 0.83578 0.83985 Alpha virt. eigenvalues -- 0.84525 0.85898 0.86233 0.86889 0.87826 Alpha virt. eigenvalues -- 0.88966 0.89380 0.90167 0.90455 0.92971 Alpha virt. eigenvalues -- 0.96149 0.97113 0.97983 1.00333 1.01185 Alpha virt. eigenvalues -- 1.02875 1.04209 1.05092 1.06011 1.07806 Alpha virt. eigenvalues -- 1.09777 1.10380 1.10966 1.13001 1.13197 Alpha virt. eigenvalues -- 1.14360 1.15017 1.15637 1.15915 1.16905 Alpha virt. eigenvalues -- 1.18737 1.19333 1.21068 1.22899 1.23711 Alpha virt. eigenvalues -- 1.24476 1.25125 1.26675 1.26944 1.29476 Alpha virt. eigenvalues -- 1.31169 1.32010 1.33702 1.34223 1.35363 Alpha virt. eigenvalues -- 1.35500 1.36065 1.39088 1.39760 1.40701 Alpha virt. eigenvalues -- 1.40894 1.42684 1.43104 1.45912 1.46753 Alpha virt. eigenvalues -- 1.48642 1.50440 1.53423 1.54121 1.56407 Alpha virt. eigenvalues -- 1.57975 1.58991 1.60114 1.61069 1.61389 Alpha virt. eigenvalues -- 1.61637 1.63476 1.65060 1.66668 1.68238 Alpha virt. eigenvalues -- 1.69254 1.70427 1.73103 1.74886 1.76190 Alpha virt. eigenvalues -- 1.76809 1.78123 1.79280 1.83612 1.86941 Alpha virt. eigenvalues -- 1.90487 1.91362 1.92124 1.94106 1.94682 Alpha virt. eigenvalues -- 1.96417 1.99511 2.00509 2.03824 2.04395 Alpha virt. eigenvalues -- 2.08429 2.09085 2.12078 2.14295 2.14783 Alpha virt. eigenvalues -- 2.17836 2.19499 2.22115 2.24906 2.25996 Alpha virt. eigenvalues -- 2.28114 2.31310 2.35872 2.36189 2.36695 Alpha virt. eigenvalues -- 2.37249 2.37707 2.41467 2.47459 2.51219 Alpha virt. eigenvalues -- 2.56470 2.59005 2.61239 2.63141 2.63902 Alpha virt. eigenvalues -- 2.66042 2.66559 2.67118 2.68585 2.71015 Alpha virt. eigenvalues -- 2.72976 2.74302 2.76624 2.78842 2.79557 Alpha virt. eigenvalues -- 2.83350 2.84986 2.85126 2.86393 2.87046 Alpha virt. eigenvalues -- 2.88583 2.89378 2.90147 2.91956 2.93275 Alpha virt. eigenvalues -- 2.95106 2.95707 3.00454 3.03549 3.05959 Alpha virt. eigenvalues -- 3.09699 3.10710 3.12606 3.15362 3.18531 Alpha virt. eigenvalues -- 3.18944 3.22770 3.23461 3.25258 3.26219 Alpha virt. eigenvalues -- 3.27222 3.27990 3.29254 3.31089 3.32289 Alpha virt. eigenvalues -- 3.33300 3.34837 3.36895 3.38720 3.40714 Alpha virt. eigenvalues -- 3.42339 3.42699 3.44451 3.44935 3.48218 Alpha virt. eigenvalues -- 3.49320 3.49604 3.51203 3.53802 3.54864 Alpha virt. eigenvalues -- 3.55481 3.56700 3.59235 3.59701 3.61343 Alpha virt. eigenvalues -- 3.62191 3.63086 3.63980 3.65368 3.65699 Alpha virt. eigenvalues -- 3.66896 3.68238 3.70164 3.72639 3.76300 Alpha virt. eigenvalues -- 3.76598 3.77865 3.82584 3.84614 3.85413 Alpha virt. eigenvalues -- 3.86645 3.87433 3.89841 3.90657 3.93337 Alpha virt. eigenvalues -- 3.94535 3.96870 3.97838 3.98660 4.05573 Alpha virt. eigenvalues -- 4.12491 4.14481 4.16846 4.19130 4.27138 Alpha virt. eigenvalues -- 4.35171 4.45099 4.49071 4.59449 4.69423 Alpha virt. eigenvalues -- 4.86349 4.92307 4.97150 4.98966 5.06428 Alpha virt. eigenvalues -- 5.06465 5.07496 5.10623 5.14475 5.22851 Alpha virt. eigenvalues -- 5.34464 5.46951 5.49830 5.52194 5.53879 Alpha virt. eigenvalues -- 5.71682 5.73805 6.09432 6.14880 6.75487 Alpha virt. eigenvalues -- 6.80512 6.83660 6.86369 6.91999 6.96231 Alpha virt. eigenvalues -- 6.98969 7.06857 7.08315 7.11831 7.21078 Alpha virt. eigenvalues -- 7.24547 7.26370 7.31134 7.36240 23.61894 Alpha virt. eigenvalues -- 23.90022 23.96684 24.03268 24.11418 24.13480 Alpha virt. eigenvalues -- 24.16519 24.19484 24.21042 24.30740 35.70143 Alpha virt. eigenvalues -- 49.92882 49.99679 50.04403 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 8.343640 -0.708491 0.388612 -0.080025 0.006531 -0.040910 2 C -0.708491 6.008465 -0.115571 -0.056708 -0.023355 0.003883 3 C 0.388612 -0.115571 5.194820 0.331160 0.016427 0.456144 4 O -0.080025 -0.056708 0.331160 8.006672 0.247232 -0.120697 5 H 0.006531 -0.023355 0.016427 0.247232 0.437382 0.032554 6 O -0.040910 0.003883 0.456144 -0.120697 0.032554 8.122657 7 H -0.079104 0.440202 -0.034143 -0.005341 0.000213 -0.000163 8 H -0.065331 0.457069 -0.073046 0.004372 -0.000669 -0.003125 9 C -2.254780 0.531488 -0.377262 0.025242 -0.004701 -0.020325 10 N 0.072837 -0.036724 -0.002453 -0.000322 -0.000045 0.000102 11 C -0.411384 -0.077579 -0.010517 0.000889 0.000023 -0.000179 12 C 0.165678 0.003023 -0.011660 0.000729 -0.000065 -0.000113 13 C -0.101101 0.003253 -0.003793 0.000124 -0.000004 -0.000056 14 C 0.014648 -0.000397 -0.000032 -0.000001 0.000000 0.000002 15 C 0.010989 -0.004308 0.000230 0.000006 0.000001 -0.000013 16 C -0.071938 0.003987 0.005455 -0.000004 0.000032 -0.000153 17 H -0.003610 0.000137 -0.000003 -0.000000 -0.000000 0.000000 18 H 0.000012 0.000010 -0.000000 -0.000000 -0.000000 0.000000 19 H 0.000051 0.000001 0.000000 -0.000000 -0.000000 -0.000000 20 H -0.000039 0.000007 -0.000001 0.000000 -0.000000 0.000000 21 H -0.002409 0.000183 -0.000121 -0.000000 -0.000000 0.000000 22 H 0.027153 0.008267 -0.001667 0.000013 -0.000002 -0.000001 23 O 0.161892 -0.098499 0.024722 0.000017 -0.000004 0.000306 24 H 0.453773 -0.050530 -0.011073 0.000981 -0.000573 0.001408 25 H 0.441000 -0.051279 -0.001204 0.002317 -0.000070 0.000947 7 8 9 10 11 12 1 C -0.079104 -0.065331 -2.254780 0.072837 -0.411384 0.165678 2 C 0.440202 0.457069 0.531488 -0.036724 -0.077579 0.003023 3 C -0.034143 -0.073046 -0.377262 -0.002453 -0.010517 -0.011660 4 O -0.005341 0.004372 0.025242 -0.000322 0.000889 0.000729 5 H 0.000213 -0.000669 -0.004701 -0.000045 0.000023 -0.000065 6 O -0.000163 -0.003125 -0.020325 0.000102 -0.000179 -0.000113 7 H 0.537385 -0.032002 0.013225 0.000111 0.002035 -0.000539 8 H -0.032002 0.523270 0.023642 0.000559 0.004087 -0.000494 9 C 0.013225 0.023642 7.274482 0.265157 -0.171195 0.037495 10 N 0.000111 0.000559 0.265157 6.782815 -0.072577 -0.038876 11 C 0.002035 0.004087 -0.171195 -0.072577 8.253149 -0.231781 12 C -0.000539 -0.000494 0.037495 -0.038876 -0.231781 10.420021 13 C -0.000799 0.000109 0.014962 -0.009890 -0.381554 -2.797187 14 C 0.000044 -0.000003 0.010224 -0.004717 -0.650754 0.157560 15 C -0.000092 -0.000010 -0.034982 0.054589 0.017724 -1.071650 16 C -0.000461 -0.000047 0.032996 0.008173 -0.482447 -1.316918 17 H 0.000000 0.000000 0.011374 -0.006003 -0.078889 -0.001589 18 H -0.000000 -0.000000 0.000161 -0.000777 0.032236 0.003033 19 H -0.000000 -0.000000 -0.000050 0.000600 -0.013369 0.039520 20 H 0.000000 0.000000 0.000268 -0.000416 0.050857 -0.121658 21 H 0.000002 -0.000002 0.018955 -0.006400 -0.152938 0.522506 22 H 0.000043 0.000026 -0.046263 0.349678 -0.067401 0.044583 23 O -0.001302 -0.000335 0.260408 0.008446 -0.291359 0.183741 24 H -0.005863 0.006500 -0.062724 0.006727 0.007347 0.008685 25 H 0.007122 -0.006223 -0.059680 0.003753 0.002083 0.001812 13 14 15 16 17 18 1 C -0.101101 0.014648 0.010989 -0.071938 -0.003610 0.000012 2 C 0.003253 -0.000397 -0.004308 0.003987 0.000137 0.000010 3 C -0.003793 -0.000032 0.000230 0.005455 -0.000003 -0.000000 4 O 0.000124 -0.000001 0.000006 -0.000004 -0.000000 -0.000000 5 H -0.000004 0.000000 0.000001 0.000032 -0.000000 -0.000000 6 O -0.000056 0.000002 -0.000013 -0.000153 0.000000 0.000000 7 H -0.000799 0.000044 -0.000092 -0.000461 0.000000 -0.000000 8 H 0.000109 -0.000003 -0.000010 -0.000047 0.000000 -0.000000 9 C 0.014962 0.010224 -0.034982 0.032996 0.011374 0.000161 10 N -0.009890 -0.004717 0.054589 0.008173 -0.006003 -0.000777 11 C -0.381554 -0.650754 0.017724 -0.482447 -0.078889 0.032236 12 C -2.797187 0.157560 -1.071650 -1.316918 -0.001589 0.003033 13 C 9.795497 0.136344 1.057729 -1.785777 0.003395 0.019482 14 C 0.136344 5.370259 0.207644 0.471223 0.008977 -0.066896 15 C 1.057729 0.207644 5.766817 -0.135258 -0.014540 0.413643 16 C -1.785777 0.471223 -0.135258 9.274739 0.401996 -0.064844 17 H 0.003395 0.008977 -0.014540 0.401996 0.612080 -0.009336 18 H 0.019482 -0.066896 0.413643 -0.064844 -0.009336 0.602439 19 H -0.082131 0.445407 -0.095898 0.041888 -0.000488 -0.008216 20 H 0.474760 -0.096906 0.039159 -0.010577 0.000111 -0.000483 21 H -0.076687 0.052196 -0.022870 0.020305 -0.000417 0.000110 22 H 0.003445 0.000575 0.006269 -0.038819 0.015153 -0.000116 23 O 0.093622 -0.002159 0.010980 -0.084720 0.000009 -0.000009 24 H 0.000848 -0.000172 -0.000343 -0.010202 0.000043 -0.000000 25 H -0.000614 0.000240 -0.000990 0.000690 0.000027 0.000000 19 20 21 22 23 24 1 C 0.000051 -0.000039 -0.002409 0.027153 0.161892 0.453773 2 C 0.000001 0.000007 0.000183 0.008267 -0.098499 -0.050530 3 C 0.000000 -0.000001 -0.000121 -0.001667 0.024722 -0.011073 4 O -0.000000 0.000000 -0.000000 0.000013 0.000017 0.000981 5 H -0.000000 -0.000000 -0.000000 -0.000002 -0.000004 -0.000573 6 O -0.000000 0.000000 0.000000 -0.000001 0.000306 0.001408 7 H -0.000000 0.000000 0.000002 0.000043 -0.001302 -0.005863 8 H -0.000000 0.000000 -0.000002 0.000026 -0.000335 0.006500 9 C -0.000050 0.000268 0.018955 -0.046263 0.260408 -0.062724 10 N 0.000600 -0.000416 -0.006400 0.349678 0.008446 0.006727 11 C -0.013369 0.050857 -0.152938 -0.067401 -0.291359 0.007347 12 C 0.039520 -0.121658 0.522506 0.044583 0.183741 0.008685 13 C -0.082131 0.474760 -0.076687 0.003445 0.093622 0.000848 14 C 0.445407 -0.096906 0.052196 0.000575 -0.002159 -0.000172 15 C -0.095898 0.039159 -0.022870 0.006269 0.010980 -0.000343 16 C 0.041888 -0.010577 0.020305 -0.038819 -0.084720 -0.010202 17 H -0.000488 0.000111 -0.000417 0.015153 0.000009 0.000043 18 H -0.008216 -0.000483 0.000110 -0.000116 -0.000009 -0.000000 19 H 0.604037 -0.008037 -0.000431 -0.000012 0.000016 -0.000000 20 H -0.008037 0.597930 -0.008360 0.000039 -0.000026 0.000000 21 H -0.000431 -0.008360 0.540953 -0.000246 -0.010374 0.000000 22 H -0.000012 0.000039 -0.000246 0.468188 0.005885 0.000572 23 O 0.000016 -0.000026 -0.010374 0.005885 8.209168 -0.001674 24 H -0.000000 0.000000 0.000000 0.000572 -0.001674 0.550042 25 H -0.000000 -0.000000 0.000009 0.001037 -0.002714 -0.039242 25 1 C 0.441000 2 C -0.051279 3 C -0.001204 4 O 0.002317 5 H -0.000070 6 O 0.000947 7 H 0.007122 8 H -0.006223 9 C -0.059680 10 N 0.003753 11 C 0.002083 12 C 0.001812 13 C -0.000614 14 C 0.000240 15 C -0.000990 16 C 0.000690 17 H 0.000027 18 H 0.000000 19 H -0.000000 20 H -0.000000 21 H 0.000009 22 H 0.001037 23 O -0.002714 24 H -0.039242 25 H 0.557410 Mulliken charges: 1 1 C -0.267692 2 C -0.236533 3 C 0.224977 4 O -0.356654 5 H 0.289095 6 O -0.432267 7 H 0.159427 8 H 0.161651 9 C 0.511881 10 N -0.374349 11 C 0.723494 12 C 0.004147 13 C -0.363976 14 C -0.053304 15 C -0.204827 16 C -0.259316 17 H 0.061574 18 H 0.079551 19 H 0.077113 20 H 0.083372 21 H 0.126037 22 H 0.223600 23 O -0.466038 24 H 0.145469 25 H 0.143570 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021347 2 C 0.084545 3 C 0.224977 4 O -0.067559 6 O -0.432267 9 C 0.511881 10 N -0.150749 11 C 0.723494 12 C 0.130184 13 C -0.280604 14 C 0.023808 15 C -0.125276 16 C -0.197743 23 O -0.466038 Electronic spatial extent (au): = 4638.9315 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6071 Y= -2.8301 Z= 1.9997 Tot= 3.8198 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.3263 YY= -78.0083 ZZ= -87.3987 XY= 0.0886 XZ= 8.5352 YZ= 0.5914 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2515 YY= 4.5695 ZZ= -4.8210 XY= 0.0886 XZ= 8.5352 YZ= 0.5914 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.3298 YYY= -10.0343 ZZZ= -0.1792 XYY= 4.2287 XXY= 0.3641 XXZ= 58.5631 XZZ= 15.1095 YZZ= 0.6516 YYZ= 4.0807 XYZ= -11.9362 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5263.6782 YYYY= -443.6402 ZZZZ= -212.4050 XXXY= -41.6390 XXXZ= 349.1795 YYYX= -8.5812 YYYZ= 6.9472 ZZZX= 16.4095 ZZZY= -6.8437 XXYY= -914.2781 XXZZ= -1037.8996 YYZZ= -115.8146 XXYZ= -37.5164 YYXZ= 7.9577 ZZXY= -7.5053 N-N= 8.192019035007D+02 E-N=-3.199814963458D+03 KE= 6.663582257987D+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 0.018531187 -0.001583380 -0.008767600 2 6 -0.015859247 0.005704591 0.011084595 3 6 -0.012147973 0.006413153 -0.001008947 4 8 0.006153178 -0.004001731 0.000542837 5 1 0.003678835 -0.006876583 -0.000248219 6 8 -0.002316657 0.002019212 -0.001894861 7 1 0.008914062 0.010271955 -0.007183235 8 1 0.008436161 -0.011980319 -0.006176071 9 6 0.019197766 0.004486820 0.000550735 10 7 -0.002381402 -0.005282336 0.001400798 11 6 0.039488093 0.008195499 0.029077079 12 6 -0.017848124 -0.019186440 0.067760131 13 6 -0.052821797 -0.019244644 0.015465378 14 6 -0.052536433 -0.007136350 -0.043490330 15 6 0.012087016 0.013132312 -0.060821841 16 6 0.049254029 0.020672431 -0.029586390 17 1 -0.009366664 -0.002770584 0.004550181 18 1 -0.001207862 -0.002322870 0.011805092 19 1 0.008833424 0.001708214 0.008032321 20 1 0.011560582 0.003937353 -0.002051182 21 1 0.006980253 0.006340303 -0.011206426 22 1 0.000137205 0.000158315 0.016154023 23 8 -0.017276942 -0.002764318 0.000253299 24 1 -0.004482909 0.011357012 0.003140348 25 1 -0.005005782 -0.011247616 0.002618284 ------------------------------------------------------------------- Cartesian Forces: Max 0.067760131 RMS 0.019085889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058803149 RMS 0.013191974 Search for a local minimum. Step number 1 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00286 0.00435 0.00544 0.00977 0.01112 Eigenvalues --- 0.01506 0.01799 0.02005 0.02416 0.02446 Eigenvalues --- 0.02826 0.02832 0.02841 0.02844 0.02846 Eigenvalues --- 0.02865 0.02865 0.02869 0.03998 0.04032 Eigenvalues --- 0.05287 0.05333 0.09353 0.09373 0.12809 Eigenvalues --- 0.12832 0.15964 0.15996 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.21913 0.21981 Eigenvalues --- 0.21999 0.22000 0.22012 0.23479 0.24984 Eigenvalues --- 0.24995 0.24998 0.25000 0.25000 0.28851 Eigenvalues --- 0.29885 0.30676 0.31932 0.31989 0.31991 Eigenvalues --- 0.32092 0.33178 0.33225 0.33236 0.33244 Eigenvalues --- 0.33575 0.43364 0.44559 0.49774 0.49969 Eigenvalues --- 0.50312 0.53248 0.56253 0.56535 0.56554 Eigenvalues --- 0.56658 0.56932 1.01064 1.01537 RFO step: Lambda=-3.99473712D-02 EMin= 2.86064493D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04757233 RMS(Int)= 0.00095530 Iteration 2 RMS(Cart)= 0.00111655 RMS(Int)= 0.00010396 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00010395 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90314 -0.00488 0.00000 -0.01487 -0.01487 2.88827 R2 2.88193 0.00236 0.00000 0.00695 0.00695 2.88888 R3 2.10861 -0.01240 0.00000 -0.03446 -0.03446 2.07416 R4 2.10968 -0.01239 0.00000 -0.03448 -0.03448 2.07520 R5 2.86636 -0.00528 0.00000 -0.01522 -0.01522 2.85114 R6 2.10864 -0.01513 0.00000 -0.04205 -0.04205 2.06660 R7 2.10677 -0.01583 0.00000 -0.04386 -0.04386 2.06290 R8 2.53792 0.01400 0.00000 0.02313 0.02313 2.56106 R9 2.28030 -0.00027 0.00000 -0.00025 -0.00025 2.28004 R10 1.83422 0.00206 0.00000 0.00361 0.00361 1.83783 R11 2.60094 -0.00682 0.00000 -0.01268 -0.01268 2.58826 R12 2.28216 0.01387 0.00000 0.01320 0.01320 2.29536 R13 2.67223 0.01014 0.00000 0.02141 0.02141 2.69364 R14 1.92492 -0.00906 0.00000 -0.01865 -0.01865 1.90627 R15 2.53980 0.05305 0.00000 0.08802 0.08804 2.62784 R16 2.54149 0.05880 0.00000 0.09802 0.09803 2.63952 R17 2.53932 0.05242 0.00000 0.08669 0.08669 2.62601 R18 2.08053 -0.01346 0.00000 -0.03583 -0.03583 2.04470 R19 2.53554 0.05310 0.00000 0.08713 0.08711 2.62265 R20 2.08624 -0.01224 0.00000 -0.03288 -0.03288 2.05337 R21 2.53357 0.05418 0.00000 0.08870 0.08868 2.62226 R22 2.08657 -0.01205 0.00000 -0.03238 -0.03238 2.05419 R23 2.53496 0.05059 0.00000 0.08325 0.08324 2.61821 R24 2.08639 -0.01208 0.00000 -0.03244 -0.03244 2.05395 R25 2.08740 -0.01071 0.00000 -0.02881 -0.02881 2.05859 A1 1.97144 -0.00438 0.00000 -0.01534 -0.01531 1.95614 A2 1.91401 0.00182 0.00000 0.00940 0.00942 1.92343 A3 1.90612 0.00186 0.00000 0.00813 0.00812 1.91425 A4 1.89107 0.00162 0.00000 0.00764 0.00768 1.89875 A5 1.90268 0.00113 0.00000 0.00307 0.00309 1.90577 A6 1.87609 -0.00199 0.00000 -0.01302 -0.01305 1.86304 A7 1.95920 -0.00210 0.00000 -0.01082 -0.01088 1.94831 A8 1.93307 -0.00087 0.00000 -0.00930 -0.00936 1.92371 A9 1.92160 0.00063 0.00000 0.00382 0.00385 1.92546 A10 1.91010 0.00080 0.00000 0.00010 -0.00004 1.91006 A11 1.88141 0.00068 0.00000 0.00423 0.00424 1.88565 A12 1.85485 0.00108 0.00000 0.01368 0.01369 1.86854 A13 1.96094 0.00047 0.00000 0.00173 0.00162 1.96256 A14 2.20709 -0.00406 0.00000 -0.01392 -0.01403 2.19306 A15 2.11505 0.00361 0.00000 0.01255 0.01244 2.12749 A16 1.79046 0.01380 0.00000 0.06900 0.06900 1.85946 A17 2.00962 -0.00706 0.00000 -0.02426 -0.02429 1.98533 A18 2.08724 0.01524 0.00000 0.05265 0.05262 2.13986 A19 2.18614 -0.00818 0.00000 -0.02813 -0.02816 2.15798 A20 2.21610 0.00486 0.00000 0.01890 0.01887 2.23497 A21 2.13786 -0.01535 0.00000 -0.07378 -0.07383 2.06403 A22 1.92522 0.01057 0.00000 0.05607 0.05606 1.98128 A23 2.19357 -0.01006 0.00000 -0.03488 -0.03490 2.15866 A24 2.00806 0.01143 0.00000 0.03928 0.03926 2.04732 A25 2.08100 -0.00136 0.00000 -0.00418 -0.00416 2.07684 A26 2.09418 -0.00104 0.00000 -0.00423 -0.00422 2.08996 A27 2.13143 -0.00518 0.00000 -0.02633 -0.02636 2.10506 A28 2.05737 0.00624 0.00000 0.03078 0.03075 2.08812 A29 2.10378 0.00296 0.00000 0.01054 0.01053 2.11431 A30 2.09493 -0.00342 0.00000 -0.01498 -0.01498 2.07995 A31 2.08444 0.00046 0.00000 0.00448 0.00448 2.08892 A32 2.08734 -0.00169 0.00000 -0.00718 -0.00721 2.08013 A33 2.10037 0.00070 0.00000 0.00288 0.00289 2.10325 A34 2.09545 0.00099 0.00000 0.00433 0.00434 2.09979 A35 2.09299 0.00035 0.00000 0.00147 0.00144 2.09443 A36 2.09642 0.00046 0.00000 0.00247 0.00247 2.09889 A37 2.09371 -0.00080 0.00000 -0.00385 -0.00385 2.08986 A38 2.10699 0.00078 0.00000 0.00368 0.00370 2.11069 A39 2.09766 -0.00141 0.00000 -0.00694 -0.00695 2.09071 A40 2.07854 0.00063 0.00000 0.00326 0.00325 2.08179 D1 3.14159 -0.00017 0.00000 -0.00362 -0.00358 3.13801 D2 1.00077 0.00092 0.00000 0.01075 0.01071 1.01148 D3 -1.04558 -0.00027 0.00000 -0.00278 -0.00278 -1.04836 D4 1.03044 -0.00059 0.00000 -0.00974 -0.00968 1.02076 D5 -1.11038 0.00050 0.00000 0.00463 0.00460 -1.10578 D6 3.12645 -0.00069 0.00000 -0.00890 -0.00888 3.11757 D7 -1.02123 -0.00033 0.00000 -0.00418 -0.00416 -1.02539 D8 3.12114 0.00076 0.00000 0.01018 0.01012 3.13126 D9 1.07479 -0.00043 0.00000 -0.00335 -0.00336 1.07142 D10 3.12220 -0.00005 0.00000 -0.00016 -0.00000 3.12220 D11 0.00000 -0.00063 0.00000 -0.01358 -0.01371 -0.01371 D12 -1.03685 0.00055 0.00000 0.00712 0.00726 -1.02959 D13 2.12413 -0.00004 0.00000 -0.00630 -0.00645 2.11768 D14 0.99989 -0.00031 0.00000 -0.00248 -0.00234 0.99755 D15 -2.12231 -0.00090 0.00000 -0.01590 -0.01605 -2.13836 D16 -1.36691 0.00141 0.00000 0.02221 0.02215 -1.34477 D17 1.78996 0.00000 0.00000 -0.00578 -0.00573 1.78423 D18 0.78684 -0.00058 0.00000 0.00285 0.00279 0.78963 D19 -2.33948 -0.00199 0.00000 -0.02514 -0.02509 -2.36457 D20 2.79707 0.00148 0.00000 0.02135 0.02131 2.81838 D21 -0.32924 0.00007 0.00000 -0.00664 -0.00657 -0.33581 D22 -3.13583 -0.00080 0.00000 -0.01580 -0.01599 3.13137 D23 -0.00860 0.00044 0.00000 0.01026 0.01044 0.00184 D24 2.99172 0.00176 0.00000 0.02568 0.02561 3.01733 D25 -0.04435 0.00020 0.00000 0.00715 0.00764 -0.03671 D26 -0.17052 0.00269 0.00000 0.04100 0.04051 -0.13001 D27 3.07660 0.00112 0.00000 0.02247 0.02254 3.09914 D28 -0.21925 0.00084 0.00000 0.01051 0.01019 -0.20905 D29 2.95860 0.00038 0.00000 0.00333 0.00307 2.96166 D30 2.82747 0.00094 0.00000 0.02070 0.02097 2.84844 D31 -0.27787 0.00049 0.00000 0.01353 0.01384 -0.26403 D32 -3.11466 -0.00039 0.00000 -0.00365 -0.00348 -3.11814 D33 0.00454 0.00055 0.00000 0.00896 0.00891 0.01345 D34 -0.01070 0.00031 0.00000 0.00457 0.00457 -0.00613 D35 3.10850 0.00125 0.00000 0.01719 0.01696 3.12545 D36 3.12265 -0.00031 0.00000 -0.00227 -0.00220 3.12045 D37 -0.01831 -0.00029 0.00000 -0.00224 -0.00215 -0.02046 D38 0.01480 -0.00052 0.00000 -0.00818 -0.00823 0.00657 D39 -3.12616 -0.00050 0.00000 -0.00815 -0.00818 -3.13435 D40 0.00338 -0.00009 0.00000 -0.00099 -0.00096 0.00241 D41 3.13557 0.00025 0.00000 0.00364 0.00366 3.13923 D42 -3.11676 -0.00085 0.00000 -0.01237 -0.01251 -3.12927 D43 0.01543 -0.00051 0.00000 -0.00774 -0.00789 0.00754 D44 0.00007 0.00010 0.00000 0.00102 0.00097 0.00104 D45 3.13381 0.00029 0.00000 0.00408 0.00408 3.13790 D46 -3.13217 -0.00022 0.00000 -0.00348 -0.00357 -3.13575 D47 0.00157 -0.00003 0.00000 -0.00042 -0.00046 0.00111 D48 0.00392 -0.00031 0.00000 -0.00460 -0.00459 -0.00067 D49 3.13310 0.00020 0.00000 0.00328 0.00334 3.13644 D50 -3.12984 -0.00050 0.00000 -0.00765 -0.00769 -3.13753 D51 -0.00066 0.00001 0.00000 0.00024 0.00024 -0.00042 D52 -0.01146 0.00052 0.00000 0.00823 0.00829 -0.00317 D53 3.12951 0.00050 0.00000 0.00820 0.00824 3.13775 D54 -3.14066 0.00001 0.00000 0.00032 0.00036 -3.14030 D55 0.00031 -0.00001 0.00000 0.00028 0.00031 0.00062 Item Value Threshold Converged? Maximum Force 0.058803 0.000450 NO RMS Force 0.013192 0.000300 NO Maximum Displacement 0.241580 0.001800 NO RMS Displacement 0.047512 0.001200 NO Predicted change in Energy=-2.182470D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006684 0.004058 0.027501 2 6 0 0.000405 0.000352 1.555892 3 6 0 1.400523 0.015919 2.117837 4 8 0 1.999999 -1.197482 2.047154 5 1 0 2.891575 -1.087937 2.419874 6 8 0 1.964255 0.979855 2.574768 7 1 0 -0.531975 -0.878793 1.929557 8 1 0 -0.525791 0.878479 1.934959 9 6 0 -1.407400 -0.016707 -0.552979 10 7 0 -1.442215 0.010296 -1.921919 11 6 0 -2.574445 -0.137616 -2.775136 12 6 0 -3.819113 -0.575419 -2.335953 13 6 0 -4.860558 -0.716559 -3.245091 14 6 0 -4.681827 -0.430385 -4.591302 15 6 0 -3.439256 0.002641 -5.031809 16 6 0 -2.396056 0.145326 -4.131268 17 1 0 -1.424524 0.482626 -4.490515 18 1 0 -3.278544 0.227075 -6.083075 19 1 0 -5.502745 -0.547698 -5.294132 20 1 0 -5.828638 -1.061447 -2.892156 21 1 0 -3.982219 -0.816305 -1.293787 22 1 0 -0.567712 0.073183 -2.420788 23 8 0 -2.401016 -0.047941 0.144967 24 1 0 0.557227 -0.866590 -0.351434 25 1 0 0.533902 0.895354 -0.337965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528408 0.000000 3 C 2.512456 1.508759 0.000000 4 O 3.081558 2.382125 1.355252 0.000000 5 H 3.903652 3.207757 1.879617 0.972537 0.000000 6 O 3.357505 2.419554 1.206546 2.240636 2.271493 7 H 2.165040 1.093595 2.137874 2.554659 3.464801 8 H 2.164842 1.091641 2.118523 3.271363 3.972445 9 C 1.528731 2.535654 3.875403 4.445817 5.335407 10 N 2.428907 3.765159 4.939719 5.390836 6.232097 11 C 3.812751 5.040504 6.305959 6.730775 7.600566 12 C 4.534140 5.483310 6.886983 7.311679 8.240989 13 C 5.909246 6.869669 8.276391 8.677925 9.608606 14 C 6.595772 7.739304 9.066792 9.450097 10.341440 15 C 6.121366 7.431627 8.633718 9.007636 9.838514 16 C 4.805047 6.173154 7.313144 7.700736 8.508669 17 H 4.763387 6.230734 7.202015 7.569098 8.297521 18 H 6.941297 8.316052 9.444216 9.797602 10.587718 19 H 7.679715 8.803854 10.144459 10.517027 11.413254 20 H 6.611405 7.408798 8.861237 9.257583 10.210802 21 H 4.281371 4.964765 6.426950 6.862515 7.817551 22 H 2.515716 4.017716 4.947357 5.307564 6.061920 23 O 2.411124 2.785653 4.283455 4.930384 5.853914 24 H 1.097596 2.167840 2.754500 2.818565 3.630197 25 H 1.098150 2.161559 2.748709 3.495454 4.134942 6 7 8 9 10 6 O 0.000000 7 H 3.178370 0.000000 8 H 2.572928 1.757291 0.000000 9 C 4.705741 2.769936 2.787190 0.000000 10 N 5.724010 4.056216 4.058213 1.369650 0.000000 11 C 7.104225 5.182197 5.235879 2.512886 1.425412 12 C 7.744767 5.393690 5.585739 3.050823 2.482766 13 C 9.128343 6.748328 6.940264 4.434136 3.736865 14 C 9.874804 7.742348 7.847155 5.215463 4.220768 15 C 9.381519 7.595382 7.602055 4.918205 3.695895 16 C 8.042368 6.423178 6.390189 3.715892 2.410242 17 H 7.851706 6.623250 6.500088 3.969108 2.611722 18 H 10.149476 8.542181 8.502403 5.843165 4.553494 19 H 10.954866 8.774957 8.891784 6.287475 5.307643 20 H 9.735674 7.164979 7.428630 5.109851 4.618517 21 H 7.317955 4.722080 5.024340 2.796041 2.743982 22 H 5.673490 4.453430 4.429762 2.049845 1.008752 23 O 5.100577 2.714478 2.752961 1.214651 2.279191 24 H 3.735204 2.527733 3.073400 2.150041 2.689446 25 H 3.246085 3.070073 2.507871 2.155629 2.682774 11 12 13 14 15 11 C 0.000000 12 C 1.390594 0.000000 13 C 2.404651 1.389625 0.000000 14 C 2.797362 2.419072 1.387849 0.000000 15 C 2.420774 2.783179 2.393681 1.387639 0.000000 16 C 1.396773 2.401608 2.757158 2.401629 1.385496 17 H 2.156280 3.390524 3.846486 3.384342 2.140684 18 H 3.401649 3.870030 3.383396 2.151010 1.086903 19 H 3.884386 3.403852 2.153947 1.087032 2.151667 20 H 3.384809 2.140975 1.086596 2.144881 3.379282 21 H 2.153332 1.082007 2.142198 3.392932 3.865008 22 H 2.048652 3.316548 4.442037 4.678745 3.881775 23 O 2.926623 2.905891 4.241331 5.270731 5.280106 24 H 4.026549 4.814088 6.143952 6.753846 6.215573 25 H 4.082725 5.010376 6.336390 6.859467 6.214104 16 17 18 19 20 16 C 0.000000 17 H 1.089360 0.000000 18 H 2.143599 2.457426 0.000000 19 H 3.388812 4.282435 2.483902 0.000000 20 H 3.843738 4.933066 4.283134 2.477829 0.000000 21 H 3.389977 4.295124 4.951876 4.287996 2.454412 22 H 2.504753 2.277178 4.559018 5.744228 5.402492 23 O 4.280603 4.766837 6.295570 6.281264 4.690406 24 H 4.902346 4.783274 6.982904 7.826571 6.875500 25 H 4.851427 4.609712 6.927310 7.942738 7.129858 21 22 23 24 25 21 H 0.000000 22 H 3.704076 0.000000 23 O 2.271696 3.155753 0.000000 24 H 4.636499 2.535919 3.109309 0.000000 25 H 4.923283 2.495530 3.120380 1.762150 0.000000 Stoichiometry C10H11NO3 Framework group C1[X(C10H11NO3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.753492 -0.386054 -0.029354 2 6 0 2.896224 0.618275 -0.176043 3 6 0 4.242827 -0.045993 -0.028517 4 8 0 4.549362 -0.312771 1.264377 5 1 0 5.421002 -0.744098 1.258928 6 8 0 4.986712 -0.336222 -0.933037 7 1 0 2.798897 1.413027 0.568838 8 1 0 2.859493 1.093548 -1.158105 9 6 0 0.383604 0.277302 -0.172131 10 7 0 -0.665906 -0.596828 -0.070316 11 6 0 -2.058172 -0.295804 -0.017624 12 6 0 -2.563444 0.985159 0.176248 13 6 0 -3.937534 1.181697 0.241866 14 6 0 -4.821256 0.118547 0.119909 15 6 0 -4.318507 -1.160875 -0.069464 16 6 0 -2.949662 -1.364601 -0.135488 17 1 0 -2.567741 -2.374408 -0.280856 18 1 0 -4.994625 -2.006802 -0.162358 19 1 0 -5.894209 0.283585 0.176240 20 1 0 -4.322140 2.186217 0.395846 21 1 0 -1.896226 1.829879 0.285830 22 1 0 -0.461018 -1.576874 0.052616 23 8 0 0.250417 1.469261 -0.364155 24 1 0 1.806621 -0.880486 0.949130 25 1 0 1.853927 -1.173855 -0.787783 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6059459 0.2291787 0.2196482 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 472 symmetry adapted cartesian basis functions of A symmetry. There are 444 symmetry adapted basis functions of A symmetry. 444 basis functions, 676 primitive gaussians, 472 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 811.9919179644 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 444 RedAO= T EigKep= 1.90D-06 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122261/Gau-1318114.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999968 -0.008028 -0.000030 -0.000170 Ang= -0.92 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. SCF Done: E(RB3LYP) = -668.360771326 A.U. after 12 cycles NFock= 12 Conv=0.74D-08 -V/T= 2.0039 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 0.003667552 -0.000180397 -0.002266898 2 6 -0.003972346 0.000574839 0.004836322 3 6 0.000508460 0.004247009 0.001099847 4 8 0.001791096 -0.001398703 0.000303780 5 1 -0.001701481 -0.000484167 -0.000940579 6 8 -0.001395285 -0.001667200 -0.001050467 7 1 0.001413887 0.000377343 -0.001930652 8 1 0.002049890 -0.000967057 -0.001236258 9 6 0.002857586 0.002069299 0.000315091 10 7 -0.008240434 -0.003599419 -0.008867002 11 6 0.006799045 0.002201644 0.002164525 12 6 -0.005465587 -0.003433797 0.007003679 13 6 -0.002689575 -0.000854566 -0.000490887 14 6 -0.004891761 -0.000659794 -0.002894671 15 6 0.001435680 0.000161511 -0.003234569 16 6 0.005866081 0.002454114 -0.002635992 17 1 -0.001980611 -0.000394215 0.001404260 18 1 0.000108589 -0.000307547 0.002413491 19 1 0.001814398 0.000454544 0.001832073 20 1 0.002116772 0.000588939 0.000003859 21 1 0.001725176 0.002139029 -0.001942497 22 1 0.001821198 0.000412056 0.003233290 23 8 -0.001204791 -0.001761697 0.002654983 24 1 -0.001233677 0.001658780 0.000413772 25 1 -0.001199861 -0.001630546 -0.000188498 ------------------------------------------------------------------- Cartesian Forces: Max 0.008867002 RMS 0.002813685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006255621 RMS 0.001468218 Search for a local minimum. Step number 2 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.09D-02 DEPred=-2.18D-02 R= 9.56D-01 TightC=F SS= 1.41D+00 RLast= 3.05D-01 DXNew= 5.0454D-01 9.1351D-01 Trust test= 9.56D-01 RLast= 3.05D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00286 0.00435 0.00544 0.00991 0.01072 Eigenvalues --- 0.01505 0.01777 0.02003 0.02414 0.02446 Eigenvalues --- 0.02826 0.02831 0.02841 0.02844 0.02846 Eigenvalues --- 0.02865 0.02865 0.02869 0.04049 0.04134 Eigenvalues --- 0.05315 0.05321 0.09240 0.09256 0.12717 Eigenvalues --- 0.12760 0.15775 0.15994 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16116 0.21820 0.21930 Eigenvalues --- 0.21957 0.22001 0.22011 0.23470 0.24909 Eigenvalues --- 0.24993 0.24999 0.25000 0.25540 0.28884 Eigenvalues --- 0.29891 0.30664 0.31809 0.31955 0.32000 Eigenvalues --- 0.32067 0.32956 0.33194 0.33232 0.33243 Eigenvalues --- 0.33532 0.43464 0.44603 0.49781 0.50284 Eigenvalues --- 0.50700 0.53171 0.56014 0.56501 0.56566 Eigenvalues --- 0.56832 0.58689 1.00926 1.01571 RFO step: Lambda=-1.34546658D-03 EMin= 2.86065047D-03 Quartic linear search produced a step of 0.08670. Iteration 1 RMS(Cart)= 0.06202056 RMS(Int)= 0.00085641 Iteration 2 RMS(Cart)= 0.00226180 RMS(Int)= 0.00010221 Iteration 3 RMS(Cart)= 0.00000113 RMS(Int)= 0.00010221 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010221 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88827 0.00109 -0.00129 0.00510 0.00381 2.89209 R2 2.88888 -0.00042 0.00060 -0.00202 -0.00141 2.88747 R3 2.07416 -0.00208 -0.00299 -0.00462 -0.00761 2.06655 R4 2.07520 -0.00184 -0.00299 -0.00381 -0.00680 2.06840 R5 2.85114 -0.00095 -0.00132 -0.00229 -0.00361 2.84753 R6 2.06660 -0.00165 -0.00365 -0.00265 -0.00629 2.06030 R7 2.06290 -0.00220 -0.00380 -0.00434 -0.00814 2.05476 R8 2.56106 0.00176 0.00201 0.00176 0.00376 2.56482 R9 2.28004 -0.00238 -0.00002 -0.00253 -0.00255 2.27749 R10 1.83783 -0.00197 0.00031 -0.00427 -0.00396 1.83387 R11 2.58826 0.00203 -0.00110 0.00531 0.00421 2.59247 R12 2.29536 0.00256 0.00114 0.00182 0.00297 2.29832 R13 2.69364 -0.00626 0.00186 -0.01711 -0.01526 2.67838 R14 1.90627 0.00001 -0.00162 0.00132 -0.00030 1.90596 R15 2.62784 0.00453 0.00763 0.00267 0.01031 2.63815 R16 2.63952 0.00145 0.00850 -0.00401 0.00448 2.64400 R17 2.62601 0.00174 0.00752 -0.00264 0.00489 2.63090 R18 2.04470 -0.00261 -0.00311 -0.00590 -0.00901 2.03569 R19 2.62265 0.00222 0.00755 -0.00187 0.00568 2.62834 R20 2.05337 -0.00207 -0.00285 -0.00445 -0.00730 2.04607 R21 2.62226 0.00375 0.00769 0.00084 0.00851 2.63077 R22 2.05419 -0.00260 -0.00281 -0.00622 -0.00903 2.04517 R23 2.61821 0.00146 0.00722 -0.00310 0.00411 2.62231 R24 2.05395 -0.00238 -0.00281 -0.00549 -0.00830 2.04565 R25 2.05859 -0.00235 -0.00250 -0.00566 -0.00815 2.05044 A1 1.95614 -0.00137 -0.00133 -0.00626 -0.00758 1.94856 A2 1.92343 0.00071 0.00082 0.00540 0.00620 1.92963 A3 1.91425 0.00091 0.00070 0.00647 0.00714 1.92139 A4 1.89875 0.00020 0.00067 -0.00177 -0.00109 1.89766 A5 1.90577 -0.00007 0.00027 -0.00449 -0.00420 1.90157 A6 1.86304 -0.00033 -0.00113 0.00087 -0.00031 1.86274 A7 1.94831 -0.00068 -0.00094 -0.00631 -0.00731 1.94101 A8 1.92371 -0.00087 -0.00081 -0.00993 -0.01078 1.91293 A9 1.92546 0.00026 0.00033 0.00151 0.00185 1.92731 A10 1.91006 0.00061 -0.00000 0.00130 0.00119 1.91125 A11 1.88565 -0.00008 0.00037 -0.00147 -0.00111 1.88455 A12 1.86854 0.00086 0.00119 0.01603 0.01723 1.88577 A13 1.96256 -0.00164 0.00014 -0.00726 -0.00720 1.95537 A14 2.19306 0.00038 -0.00122 0.00254 0.00126 2.19432 A15 2.12749 0.00126 0.00108 0.00452 0.00552 2.13301 A16 1.85946 0.00056 0.00598 -0.00104 0.00494 1.86441 A17 1.98533 -0.00200 -0.00211 -0.00690 -0.00905 1.97628 A18 2.13986 -0.00071 0.00456 -0.00671 -0.00219 2.13767 A19 2.15798 0.00271 -0.00244 0.01369 0.01121 2.16919 A20 2.23497 0.00357 0.00164 0.01686 0.01821 2.25318 A21 2.06403 -0.00537 -0.00640 -0.02674 -0.03345 2.03058 A22 1.98128 0.00186 0.00486 0.01293 0.01752 1.99880 A23 2.15866 -0.00034 -0.00303 0.00082 -0.00223 2.15644 A24 2.04732 -0.00158 0.00340 -0.00971 -0.00633 2.04099 A25 2.07684 0.00192 -0.00036 0.00914 0.00878 2.08562 A26 2.08996 -0.00146 -0.00037 -0.00618 -0.00658 2.08338 A27 2.10506 -0.00106 -0.00229 -0.00690 -0.00926 2.09581 A28 2.08812 0.00252 0.00267 0.01324 0.01583 2.10395 A29 2.11431 0.00025 0.00091 0.00084 0.00177 2.11608 A30 2.07995 -0.00088 -0.00130 -0.00479 -0.00611 2.07384 A31 2.08892 0.00063 0.00039 0.00398 0.00435 2.09326 A32 2.08013 0.00003 -0.00063 0.00051 -0.00012 2.08000 A33 2.10325 -0.00017 0.00025 -0.00122 -0.00098 2.10228 A34 2.09979 0.00014 0.00038 0.00074 0.00111 2.10090 A35 2.09443 0.00068 0.00012 0.00296 0.00305 2.09748 A36 2.09889 0.00018 0.00021 0.00180 0.00201 2.10089 A37 2.08986 -0.00086 -0.00033 -0.00472 -0.00507 2.08480 A38 2.11069 -0.00143 0.00032 -0.00722 -0.00690 2.10379 A39 2.09071 0.00009 -0.00060 -0.00025 -0.00085 2.08986 A40 2.08179 0.00134 0.00028 0.00747 0.00775 2.08954 D1 3.13801 0.00006 -0.00031 -0.00729 -0.00757 3.13044 D2 1.01148 0.00036 0.00093 0.00226 0.00315 1.01463 D3 -1.04836 -0.00031 -0.00024 -0.01228 -0.01251 -1.06087 D4 1.02076 0.00025 -0.00084 -0.00455 -0.00535 1.01541 D5 -1.10578 0.00055 0.00040 0.00499 0.00537 -1.10040 D6 3.11757 -0.00012 -0.00077 -0.00955 -0.01029 3.10728 D7 -1.02539 -0.00031 -0.00036 -0.01267 -0.01302 -1.03841 D8 3.13126 -0.00001 0.00088 -0.00312 -0.00230 3.12896 D9 1.07142 -0.00069 -0.00029 -0.01766 -0.01797 1.05346 D10 3.12220 -0.00009 -0.00000 -0.03026 -0.03027 3.09193 D11 -0.01371 -0.00026 -0.00119 -0.04485 -0.04602 -0.05973 D12 -1.02959 0.00004 0.00063 -0.02878 -0.02816 -1.05776 D13 2.11768 -0.00014 -0.00056 -0.04337 -0.04391 2.07377 D14 0.99755 -0.00028 -0.00020 -0.03120 -0.03143 0.96612 D15 -2.13836 -0.00046 -0.00139 -0.04579 -0.04718 -2.18554 D16 -1.34477 0.00047 0.00192 0.01927 0.02119 -1.32358 D17 1.78423 0.00026 -0.00050 0.00111 0.00063 1.78486 D18 0.78963 -0.00067 0.00024 0.00338 0.00360 0.79322 D19 -2.36457 -0.00088 -0.00218 -0.01478 -0.01696 -2.38152 D20 2.81838 0.00063 0.00185 0.02231 0.02415 2.84253 D21 -0.33581 0.00042 -0.00057 0.00415 0.00360 -0.33221 D22 3.13137 -0.00023 -0.00139 -0.01393 -0.01535 3.11602 D23 0.00184 -0.00003 0.00090 0.00346 0.00440 0.00624 D24 3.01733 0.00152 0.00222 0.07036 0.07224 3.08957 D25 -0.03671 0.00053 0.00066 0.02397 0.02493 -0.01178 D26 -0.13001 0.00169 0.00351 0.08505 0.08827 -0.04174 D27 3.09914 0.00069 0.00195 0.03865 0.04095 3.14009 D28 -0.20905 0.00039 0.00088 0.02100 0.02152 -0.18753 D29 2.96166 0.00011 0.00027 0.01077 0.01074 2.97241 D30 2.84844 0.00104 0.00182 0.06387 0.06598 2.91442 D31 -0.26403 0.00076 0.00120 0.05364 0.05520 -0.20882 D32 -3.11814 -0.00006 -0.00030 -0.00331 -0.00357 -3.12171 D33 0.01345 0.00049 0.00077 0.01566 0.01630 0.02975 D34 -0.00613 0.00017 0.00040 0.00679 0.00722 0.00109 D35 3.12545 0.00072 0.00147 0.02575 0.02710 -3.13063 D36 3.12045 -0.00008 -0.00019 -0.00193 -0.00214 3.11831 D37 -0.02046 -0.00008 -0.00019 -0.00188 -0.00207 -0.02253 D38 0.00657 -0.00031 -0.00071 -0.01153 -0.01228 -0.00571 D39 -3.13435 -0.00031 -0.00071 -0.01148 -0.01221 3.13662 D40 0.00241 -0.00002 -0.00008 -0.00080 -0.00086 0.00155 D41 3.13923 0.00014 0.00032 0.00485 0.00519 -3.13877 D42 -3.12927 -0.00054 -0.00108 -0.01947 -0.02068 3.13323 D43 0.00754 -0.00038 -0.00068 -0.01381 -0.01463 -0.00709 D44 0.00104 -0.00001 0.00008 -0.00072 -0.00066 0.00038 D45 3.13790 0.00014 0.00035 0.00498 0.00533 -3.13996 D46 -3.13575 -0.00017 -0.00031 -0.00638 -0.00676 3.14068 D47 0.00111 -0.00001 -0.00004 -0.00068 -0.00076 0.00035 D48 -0.00067 -0.00012 -0.00040 -0.00391 -0.00432 -0.00499 D49 3.13644 0.00015 0.00029 0.00559 0.00590 -3.14084 D50 -3.13753 -0.00028 -0.00067 -0.00960 -0.01031 3.13534 D51 -0.00042 -0.00000 0.00002 -0.00009 -0.00009 -0.00051 D52 -0.00317 0.00029 0.00072 0.01016 0.01087 0.00771 D53 3.13775 0.00029 0.00071 0.01011 0.01080 -3.13463 D54 -3.14030 0.00001 0.00003 0.00069 0.00073 -3.13958 D55 0.00062 0.00002 0.00003 0.00063 0.00065 0.00127 Item Value Threshold Converged? Maximum Force 0.006256 0.000450 NO RMS Force 0.001468 0.000300 NO Maximum Displacement 0.315978 0.001800 NO RMS Displacement 0.061572 0.001200 NO Predicted change in Energy=-7.536253D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002781 -0.022666 0.031983 2 6 0 -0.001236 -0.005402 1.562312 3 6 0 1.402705 0.062789 2.105354 4 8 0 2.041998 -1.131077 2.015389 5 1 0 2.938674 -0.996271 2.361165 6 8 0 1.941189 1.048584 2.542097 7 1 0 -0.494016 -0.902148 1.938730 8 1 0 -0.546649 0.859287 1.932619 9 6 0 -1.421424 -0.107562 -0.529246 10 7 0 -1.464808 -0.062666 -1.899702 11 6 0 -2.583815 -0.172267 -2.762636 12 6 0 -3.852628 -0.567011 -2.334565 13 6 0 -4.885505 -0.668163 -3.262569 14 6 0 -4.676565 -0.385133 -4.608198 15 6 0 -3.408984 0.005874 -5.030595 16 6 0 -2.371862 0.116053 -4.115246 17 1 0 -1.388423 0.427681 -4.451488 18 1 0 -3.224885 0.231484 -6.073205 19 1 0 -5.489121 -0.466511 -5.318415 20 1 0 -5.866651 -0.972517 -2.920464 21 1 0 -4.028813 -0.781500 -1.293699 22 1 0 -0.578856 0.029936 -2.372748 23 8 0 -2.400616 -0.215149 0.184056 24 1 0 0.574622 -0.872270 -0.343083 25 1 0 0.478986 0.880913 -0.354648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530427 0.000000 3 C 2.506304 1.506849 0.000000 4 O 3.056729 2.376390 1.357243 0.000000 5 H 3.876229 3.203600 1.883149 0.970444 0.000000 6 O 3.350711 2.417412 1.205197 2.244662 2.282355 7 H 2.156498 1.090264 2.134577 2.547480 3.459866 8 H 2.164729 1.087333 2.112872 3.266420 3.971678 9 C 1.527983 2.530214 3.865985 4.417923 5.306103 10 N 2.422918 3.759103 4.927356 5.363499 6.198165 11 C 3.807101 5.040113 6.296422 6.719151 7.578272 12 C 4.551724 5.507656 6.908549 7.347577 8.267764 13 C 5.925516 6.897450 8.300029 8.721321 9.641153 14 C 6.595977 7.751005 9.068072 9.464006 10.341052 15 C 6.101863 7.421542 8.606820 8.980632 9.794650 16 C 4.778211 6.153803 7.276404 7.656512 8.448844 17 H 4.714269 6.186892 7.135525 7.484518 8.195343 18 H 6.907957 8.291510 9.398504 9.747922 10.518338 19 H 7.676177 8.813280 10.143459 10.532999 11.414216 20 H 6.633561 7.445380 8.897991 9.323868 10.267907 21 H 4.306066 4.998050 6.462799 6.922934 7.870835 22 H 2.473330 3.977385 4.897047 5.241429 5.986322 23 O 2.410351 2.774998 4.270116 4.891782 5.818761 24 H 1.093570 2.171083 2.748618 2.789725 3.594033 25 H 1.094549 2.165849 2.752125 3.479682 4.116980 6 7 8 9 10 6 O 0.000000 7 H 3.177992 0.000000 8 H 2.568392 1.762232 0.000000 9 C 4.698615 2.753608 2.785823 0.000000 10 N 5.706598 4.047311 4.047184 1.371877 0.000000 11 C 7.078583 5.196425 5.221070 2.518606 1.417338 12 C 7.743403 5.445516 5.583250 3.062846 2.478943 13 C 9.123876 6.811273 6.938931 4.448055 3.731649 14 C 9.847686 7.786095 7.834990 5.225977 4.213706 15 C 9.330448 7.608747 7.576782 4.921931 3.686056 16 C 7.987004 6.419787 6.360855 3.716549 2.400693 17 H 7.770590 6.588118 6.453812 3.958732 2.599594 18 H 10.078660 8.540133 8.465241 5.839769 4.539001 19 H 10.922118 8.820828 8.874867 6.293738 5.295827 20 H 9.740985 7.244441 7.430366 5.121144 4.609339 21 H 7.328265 4.791445 5.022627 2.799475 2.730950 22 H 5.616402 4.411896 4.384638 2.031582 1.008592 23 O 5.099868 2.680667 2.765697 1.216221 2.289331 24 H 3.725782 2.519831 3.071541 2.145608 2.690315 25 H 3.249197 3.063597 2.506788 2.149215 2.656288 11 12 13 14 15 11 C 0.000000 12 C 1.396050 0.000000 13 C 2.406995 1.392214 0.000000 14 C 2.798394 2.425151 1.390855 0.000000 15 C 2.419973 2.791701 2.400074 1.392144 0.000000 16 C 1.399145 2.414554 2.767753 2.409532 1.387669 17 H 2.154326 3.397512 3.852790 3.390738 2.143818 18 H 3.396152 3.874156 3.386251 2.152635 1.082510 19 H 3.880642 3.404639 2.152096 1.082256 2.152430 20 H 3.382650 2.136352 1.082735 2.147038 3.383789 21 H 2.148712 1.077241 2.150166 3.400381 3.868919 22 H 2.052501 3.327971 4.452679 4.686228 3.882570 23 O 2.952693 2.928412 4.273069 5.307968 5.315848 24 H 4.039798 4.864126 6.195002 6.782585 6.213937 25 H 4.035883 4.977895 6.295507 6.802592 6.143817 16 17 18 19 20 16 C 0.000000 17 H 1.085045 0.000000 18 H 2.138825 2.457855 0.000000 19 H 3.391799 4.285658 2.486698 0.000000 20 H 3.850460 4.935496 4.285828 2.479665 0.000000 21 H 3.392966 4.290153 4.951375 4.293024 2.461808 22 H 2.501716 2.266000 4.553622 5.747531 5.409776 23 O 4.312137 4.788114 6.327101 6.315000 4.714345 24 H 4.887511 4.735231 6.963392 7.854142 6.938511 25 H 4.780632 4.525122 6.844144 7.878631 7.091243 21 22 23 24 25 21 H 0.000000 22 H 3.704724 0.000000 23 O 2.270581 3.148988 0.000000 24 H 4.701439 2.502804 3.092204 0.000000 25 H 4.895477 2.432266 3.127885 1.755828 0.000000 Stoichiometry C10H11NO3 Framework group C1[X(C10H11NO3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.751844 -0.368968 -0.007382 2 6 0 2.899232 0.630204 -0.172791 3 6 0 4.237562 -0.054491 -0.069558 4 8 0 4.554071 -0.362939 1.213715 5 1 0 5.411062 -0.817659 1.190094 6 8 0 4.953589 -0.343160 -0.995018 7 1 0 2.825235 1.402287 0.593427 8 1 0 2.843917 1.114041 -1.144971 9 6 0 0.389611 0.317632 -0.094770 10 7 0 -0.663726 -0.557456 -0.012613 11 6 0 -2.054291 -0.283624 0.001179 12 6 0 -2.586833 0.998722 0.145893 13 6 0 -3.968816 1.165253 0.171386 14 6 0 -4.828655 0.077997 0.057240 15 6 0 -4.292803 -1.199040 -0.084549 16 6 0 -2.917188 -1.378634 -0.117008 17 1 0 -2.507567 -2.376519 -0.234310 18 1 0 -4.944106 -2.058884 -0.175668 19 1 0 -5.901057 0.222344 0.077140 20 1 0 -4.372289 2.163970 0.281336 21 1 0 -1.931231 1.849587 0.227511 22 1 0 -0.428301 -1.533507 0.083089 23 8 0 0.271846 1.522261 -0.213904 24 1 0 1.825271 -0.882119 0.955521 25 1 0 1.811127 -1.140933 -0.781070 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5869897 0.2299803 0.2197273 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 472 symmetry adapted cartesian basis functions of A symmetry. There are 444 symmetry adapted basis functions of A symmetry. 444 basis functions, 676 primitive gaussians, 472 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 812.0821299603 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 444 RedAO= T EigKep= 1.79D-06 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122261/Gau-1318114.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999976 -0.006821 -0.000143 -0.000712 Ang= -0.79 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. SCF Done: E(RB3LYP) = -668.361666059 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0039 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 0.000455417 0.001213473 -0.000321421 2 6 -0.000426106 -0.000656683 0.001766841 3 6 0.000814315 0.002388481 -0.001745759 4 8 0.000445514 -0.000722526 0.000660637 5 1 -0.000077450 -0.000054074 -0.000054813 6 8 -0.000385121 -0.001241408 0.000503494 7 1 -0.000197059 -0.000301925 -0.000325807 8 1 -0.000098099 0.000469640 -0.000229396 9 6 0.000232826 -0.000918409 0.000168963 10 7 -0.003632548 -0.001419696 -0.001939993 11 6 0.002985580 0.000797609 0.000702159 12 6 -0.001576643 0.000133055 -0.000538393 13 6 0.001398317 0.000796359 -0.000717955 14 6 0.000674780 -0.000106008 0.000846433 15 6 -0.000137046 -0.000033529 0.001338333 16 6 -0.000854473 -0.000713276 -0.000648449 17 1 0.000224498 0.000095720 0.000046024 18 1 0.000008126 0.000123501 -0.000588628 19 1 -0.000304936 -0.000097066 -0.000322985 20 1 -0.000477044 -0.000201968 0.000168846 21 1 0.000525392 0.000029816 0.000855319 22 1 0.000403418 0.000898046 0.000496833 23 8 -0.000284684 -0.000149891 -0.000313845 24 1 0.000059143 -0.000560185 0.000301314 25 1 0.000223883 0.000230945 -0.000107751 ------------------------------------------------------------------- Cartesian Forces: Max 0.003632548 RMS 0.000916052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002705755 RMS 0.000455842 Search for a local minimum. Step number 3 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -8.95D-04 DEPred=-7.54D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 2.05D-01 DXNew= 8.4853D-01 6.1365D-01 Trust test= 1.19D+00 RLast= 2.05D-01 DXMaxT set to 6.14D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00286 0.00419 0.00543 0.00997 0.01090 Eigenvalues --- 0.01304 0.01702 0.01960 0.02410 0.02446 Eigenvalues --- 0.02826 0.02835 0.02841 0.02844 0.02851 Eigenvalues --- 0.02865 0.02869 0.02884 0.04095 0.04223 Eigenvalues --- 0.05296 0.05330 0.09045 0.09276 0.12628 Eigenvalues --- 0.12713 0.14852 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16058 0.16102 0.21809 0.21937 Eigenvalues --- 0.21993 0.22001 0.22082 0.23385 0.24833 Eigenvalues --- 0.24994 0.24999 0.25155 0.26648 0.28839 Eigenvalues --- 0.29951 0.30735 0.31947 0.31996 0.32046 Eigenvalues --- 0.32272 0.33171 0.33227 0.33242 0.33450 Eigenvalues --- 0.34953 0.42086 0.44594 0.49768 0.50386 Eigenvalues --- 0.50702 0.53289 0.56003 0.56492 0.56567 Eigenvalues --- 0.56910 0.60699 1.00914 1.01488 RFO step: Lambda=-4.21047844D-04 EMin= 2.85509067D-03 Quartic linear search produced a step of 0.18246. Iteration 1 RMS(Cart)= 0.04838239 RMS(Int)= 0.00068178 Iteration 2 RMS(Cart)= 0.00262154 RMS(Int)= 0.00017246 Iteration 3 RMS(Cart)= 0.00000263 RMS(Int)= 0.00017245 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89209 0.00057 0.00070 0.00228 0.00298 2.89506 R2 2.88747 0.00096 -0.00026 0.00377 0.00351 2.89098 R3 2.06655 0.00036 -0.00139 0.00027 -0.00112 2.06543 R4 2.06840 0.00033 -0.00124 0.00019 -0.00105 2.06734 R5 2.84753 0.00053 -0.00066 0.00152 0.00087 2.84840 R6 2.06030 0.00023 -0.00115 -0.00028 -0.00143 2.05887 R7 2.05476 0.00034 -0.00149 0.00000 -0.00148 2.05328 R8 2.56482 0.00082 0.00069 0.00228 0.00296 2.56778 R9 2.27749 -0.00101 -0.00047 -0.00131 -0.00177 2.27572 R10 1.83387 -0.00010 -0.00072 -0.00040 -0.00112 1.83275 R11 2.59247 0.00034 0.00077 0.00083 0.00160 2.59407 R12 2.29832 0.00006 0.00054 0.00045 0.00100 2.29932 R13 2.67838 -0.00271 -0.00278 -0.00781 -0.01059 2.66779 R14 1.90596 0.00020 -0.00006 0.00021 0.00015 1.90611 R15 2.63815 0.00022 0.00188 0.00259 0.00447 2.64263 R16 2.64400 -0.00011 0.00082 0.00171 0.00253 2.64653 R17 2.63090 -0.00072 0.00089 0.00020 0.00110 2.63200 R18 2.03569 0.00073 -0.00164 0.00138 -0.00026 2.03543 R19 2.62834 -0.00074 0.00104 0.00014 0.00118 2.62951 R20 2.04607 0.00054 -0.00133 0.00089 -0.00044 2.04563 R21 2.63077 -0.00051 0.00155 0.00083 0.00238 2.63315 R22 2.04517 0.00045 -0.00165 0.00047 -0.00118 2.04399 R23 2.62231 -0.00065 0.00075 0.00026 0.00100 2.62332 R24 2.04565 0.00059 -0.00151 0.00102 -0.00049 2.04515 R25 2.05044 0.00022 -0.00149 -0.00022 -0.00171 2.04873 A1 1.94856 0.00015 -0.00138 -0.00025 -0.00164 1.94692 A2 1.92963 -0.00032 0.00113 -0.00429 -0.00317 1.92646 A3 1.92139 -0.00004 0.00130 0.00158 0.00288 1.92427 A4 1.89766 -0.00002 -0.00020 -0.00162 -0.00182 1.89584 A5 1.90157 0.00009 -0.00077 0.00294 0.00218 1.90375 A6 1.86274 0.00016 -0.00006 0.00179 0.00173 1.86447 A7 1.94101 -0.00035 -0.00133 -0.00322 -0.00457 1.93644 A8 1.91293 -0.00021 -0.00197 -0.00384 -0.00581 1.90712 A9 1.92731 -0.00011 0.00034 -0.00223 -0.00189 1.92541 A10 1.91125 0.00034 0.00022 0.00328 0.00346 1.91471 A11 1.88455 0.00021 -0.00020 0.00162 0.00141 1.88595 A12 1.88577 0.00015 0.00314 0.00474 0.00788 1.89364 A13 1.95537 0.00003 -0.00131 0.00053 -0.00177 1.95359 A14 2.19432 0.00049 0.00023 0.00283 0.00207 2.19639 A15 2.13301 -0.00049 0.00101 -0.00086 -0.00084 2.13217 A16 1.86441 0.00008 0.00090 0.00222 0.00312 1.86753 A17 1.97628 0.00050 -0.00165 0.00142 -0.00034 1.97593 A18 2.13767 0.00024 -0.00040 0.00199 0.00148 2.13915 A19 2.16919 -0.00074 0.00204 -0.00314 -0.00120 2.16799 A20 2.25318 0.00003 0.00332 0.00176 0.00478 2.25796 A21 2.03058 -0.00064 -0.00610 -0.00768 -0.01409 2.01650 A22 1.99880 0.00063 0.00320 0.00703 0.00992 2.00872 A23 2.15644 -0.00114 -0.00041 -0.00620 -0.00662 2.14981 A24 2.04099 0.00112 -0.00116 0.00533 0.00416 2.04515 A25 2.08562 0.00002 0.00160 0.00096 0.00256 2.08818 A26 2.08338 -0.00023 -0.00120 -0.00147 -0.00268 2.08070 A27 2.09581 -0.00058 -0.00169 -0.00560 -0.00731 2.08849 A28 2.10395 0.00081 0.00289 0.00705 0.00992 2.11387 A29 2.11608 0.00017 0.00032 0.00094 0.00127 2.11734 A30 2.07384 -0.00009 -0.00111 -0.00101 -0.00213 2.07172 A31 2.09326 -0.00008 0.00079 0.00007 0.00086 2.09413 A32 2.08000 0.00013 -0.00002 0.00010 0.00008 2.08008 A33 2.10228 -0.00004 -0.00018 0.00004 -0.00014 2.10214 A34 2.10090 -0.00009 0.00020 -0.00015 0.00006 2.10096 A35 2.09748 0.00010 0.00056 0.00050 0.00105 2.09853 A36 2.10089 -0.00014 0.00037 -0.00066 -0.00030 2.10060 A37 2.08480 0.00005 -0.00092 0.00017 -0.00076 2.08404 A38 2.10379 -0.00018 -0.00126 -0.00103 -0.00229 2.10150 A39 2.08986 -0.00003 -0.00016 -0.00068 -0.00083 2.08902 A40 2.08954 0.00020 0.00141 0.00171 0.00312 2.09266 D1 3.13044 -0.00010 -0.00138 -0.01149 -0.01285 3.11759 D2 1.01463 -0.00016 0.00058 -0.01094 -0.01038 1.00425 D3 -1.06087 -0.00015 -0.00228 -0.01302 -0.01530 -1.07617 D4 1.01541 0.00005 -0.00098 -0.00629 -0.00726 1.00815 D5 -1.10040 -0.00001 0.00098 -0.00575 -0.00478 -1.10519 D6 3.10728 0.00001 -0.00188 -0.00783 -0.00970 3.09758 D7 -1.03841 0.00008 -0.00238 -0.00685 -0.00922 -1.04763 D8 3.12896 0.00002 -0.00042 -0.00631 -0.00674 3.12221 D9 1.05346 0.00004 -0.00328 -0.00839 -0.01166 1.04179 D10 3.09193 -0.00013 -0.00552 -0.04126 -0.04680 3.04513 D11 -0.05973 0.00016 -0.00840 -0.01272 -0.02110 -0.08083 D12 -1.05776 -0.00045 -0.00514 -0.04793 -0.05308 -1.11083 D13 2.07377 -0.00016 -0.00801 -0.01939 -0.02738 2.04639 D14 0.96612 -0.00023 -0.00573 -0.04508 -0.05083 0.91529 D15 -2.18554 0.00006 -0.00861 -0.01654 -0.02514 -2.21067 D16 -1.32358 -0.00036 0.00387 -0.03814 -0.03427 -1.35785 D17 1.78486 0.00042 0.00012 0.04700 0.04713 1.83199 D18 0.79322 -0.00062 0.00066 -0.04284 -0.04221 0.75101 D19 -2.38152 0.00016 -0.00309 0.04229 0.03919 -2.34233 D20 2.84253 -0.00013 0.00441 -0.03445 -0.03004 2.81249 D21 -0.33221 0.00065 0.00066 0.05068 0.05136 -0.28086 D22 3.11602 0.00037 -0.00280 0.03999 0.03712 -3.13004 D23 0.00624 -0.00040 0.00080 -0.04177 -0.04089 -0.03465 D24 3.08957 0.00073 0.01318 0.05376 0.06674 -3.12688 D25 -0.01178 0.00019 0.00455 0.01761 0.02232 0.01054 D26 -0.04174 0.00042 0.01611 0.02458 0.04053 -0.00121 D27 3.14009 -0.00011 0.00747 -0.01156 -0.00389 3.13620 D28 -0.18753 0.00035 0.00393 0.02842 0.03215 -0.15538 D29 2.97241 0.00024 0.00196 0.02209 0.02388 2.99628 D30 2.91442 0.00085 0.01204 0.06375 0.07595 2.99038 D31 -0.20882 0.00074 0.01007 0.05741 0.06768 -0.14115 D32 -3.12171 -0.00012 -0.00065 -0.00516 -0.00578 -3.12749 D33 0.02975 -0.00008 0.00297 -0.00217 0.00077 0.03052 D34 0.00109 0.00001 0.00132 0.00137 0.00270 0.00379 D35 -3.13063 0.00005 0.00494 0.00436 0.00925 -3.12138 D36 3.11831 0.00009 -0.00039 0.00450 0.00412 3.12244 D37 -0.02253 0.00004 -0.00038 0.00221 0.00185 -0.02068 D38 -0.00571 -0.00000 -0.00224 -0.00148 -0.00374 -0.00946 D39 3.13662 -0.00006 -0.00223 -0.00378 -0.00602 3.13061 D40 0.00155 0.00003 -0.00016 0.00106 0.00091 0.00247 D41 -3.13877 -0.00003 0.00095 -0.00091 0.00005 -3.13872 D42 3.13323 -0.00002 -0.00377 -0.00202 -0.00584 3.12740 D43 -0.00709 -0.00008 -0.00267 -0.00399 -0.00670 -0.01379 D44 0.00038 -0.00008 -0.00012 -0.00336 -0.00349 -0.00311 D45 -3.13996 -0.00005 0.00097 -0.00172 -0.00075 -3.14071 D46 3.14068 -0.00002 -0.00123 -0.00137 -0.00262 3.13807 D47 0.00035 0.00001 -0.00014 0.00028 0.00013 0.00047 D48 -0.00499 0.00009 -0.00079 0.00321 0.00242 -0.00257 D49 -3.14084 0.00005 0.00108 0.00259 0.00367 -3.13717 D50 3.13534 0.00006 -0.00188 0.00158 -0.00032 3.13503 D51 -0.00051 0.00002 -0.00002 0.00095 0.00093 0.00043 D52 0.00771 -0.00005 0.00198 -0.00083 0.00115 0.00886 D53 -3.13463 0.00001 0.00197 0.00146 0.00343 -3.13120 D54 -3.13958 -0.00001 0.00013 -0.00022 -0.00008 -3.13966 D55 0.00127 0.00005 0.00012 0.00207 0.00219 0.00346 Item Value Threshold Converged? Maximum Force 0.002706 0.000450 NO RMS Force 0.000456 0.000300 NO Maximum Displacement 0.277267 0.001800 NO RMS Displacement 0.048600 0.001200 NO Predicted change in Energy=-2.438247D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004027 -0.049496 0.020097 2 6 0 0.001786 -0.009929 1.551585 3 6 0 1.404885 0.107053 2.089732 4 8 0 2.062873 -1.081284 2.054071 5 1 0 2.946430 -0.927397 2.423203 6 8 0 1.902048 1.101500 2.552489 7 1 0 -0.463853 -0.917640 1.934037 8 1 0 -0.567271 0.845116 1.906072 9 6 0 -1.411321 -0.202206 -0.540158 10 7 0 -1.462900 -0.120685 -1.909489 11 6 0 -2.579561 -0.197928 -2.769773 12 6 0 -3.857926 -0.560066 -2.333644 13 6 0 -4.898045 -0.626248 -3.257574 14 6 0 -4.688856 -0.342308 -4.603616 15 6 0 -3.412834 0.018653 -5.031454 16 6 0 -2.366523 0.095900 -4.122410 17 1 0 -1.378025 0.386673 -4.459574 18 1 0 -3.229628 0.247476 -6.073249 19 1 0 -5.507051 -0.397306 -5.308926 20 1 0 -5.884807 -0.904816 -2.910427 21 1 0 -4.026185 -0.767904 -1.290263 22 1 0 -0.576501 0.017674 -2.370545 23 8 0 -2.384229 -0.361873 0.172885 24 1 0 0.613091 -0.883330 -0.338183 25 1 0 0.450915 0.864660 -0.381684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532001 0.000000 3 C 2.504057 1.507307 0.000000 4 O 3.072538 2.376631 1.358811 0.000000 5 H 3.899149 3.205058 1.886174 0.969851 0.000000 6 O 3.367534 2.418280 1.204259 2.244734 2.285579 7 H 2.153080 1.089508 2.136918 2.534864 3.445201 8 H 2.164167 1.086549 2.113733 3.263523 3.969297 9 C 1.529841 2.531645 3.865614 4.424119 5.319530 10 N 2.424921 3.759867 4.926441 5.391070 6.234195 11 C 3.805302 5.037144 6.291550 6.752924 7.618116 12 C 4.551424 5.504092 6.907133 7.387800 8.310342 13 C 5.925038 6.893200 8.298092 8.767840 9.690083 14 C 6.594514 7.745908 9.062920 9.510875 10.393080 15 C 6.098996 7.415986 8.598228 9.022079 9.844144 16 C 4.775040 6.149334 7.267348 7.691179 8.492329 17 H 4.708265 6.180227 7.121530 7.511475 8.234094 18 H 6.904606 8.285312 9.387901 9.789255 10.569471 19 H 7.674075 8.807040 10.137523 10.582311 11.468572 20 H 6.633092 7.440588 8.897476 9.372461 10.316922 21 H 4.298344 4.987501 6.456503 6.954093 7.901432 22 H 2.461035 3.964629 4.881388 5.267944 6.023639 23 O 2.413440 2.778083 4.272187 4.881919 5.813749 24 H 1.092978 2.169734 2.739082 2.804271 3.615476 25 H 1.093992 2.168906 2.755345 3.509703 4.160103 6 7 8 9 10 6 O 0.000000 7 H 3.171261 0.000000 8 H 2.565370 1.766008 0.000000 9 C 4.716198 2.744299 2.791656 0.000000 10 N 5.720651 4.050422 4.036512 1.372725 0.000000 11 C 7.078121 5.207689 5.196227 2.517138 1.411732 12 C 7.733847 5.464494 5.547805 3.054593 2.471662 13 C 9.109512 6.833725 6.898098 4.440880 3.724668 14 C 9.835366 7.805291 7.795735 5.222410 4.208828 15 C 9.323986 7.621758 7.543842 4.922050 3.683521 16 C 7.986626 6.428683 6.335711 3.719383 2.400097 17 H 7.774245 6.589021 6.433424 3.963548 2.601452 18 H 10.073074 8.551236 8.432965 5.841537 4.538037 19 H 10.906099 8.841103 8.831831 6.289215 5.290355 20 H 9.721310 7.270196 7.384925 5.111157 4.601088 21 H 7.307896 4.807155 4.978200 2.778522 2.715283 22 H 5.617308 4.406464 4.355939 2.023756 1.008672 23 O 5.116263 2.664278 2.786054 1.216748 2.289825 24 H 3.735899 2.514750 3.068788 2.145452 2.712999 25 H 3.281958 3.062018 2.504180 2.152031 2.639655 11 12 13 14 15 11 C 0.000000 12 C 1.398417 0.000000 13 C 2.407650 1.392794 0.000000 14 C 2.798742 2.427063 1.391477 0.000000 15 C 2.420012 2.794852 2.401749 1.393403 0.000000 16 C 1.400481 2.419557 2.770928 2.411808 1.388199 17 H 2.154269 3.400853 3.855043 3.393194 2.145445 18 H 3.396164 3.877052 3.387482 2.153373 1.082249 19 H 3.880367 3.405643 2.152056 1.081633 2.153080 20 H 3.382918 2.135364 1.082502 2.147929 3.385587 21 H 2.146286 1.077104 2.156507 3.405668 3.871871 22 H 2.053805 3.332101 4.458386 4.693364 3.889116 23 O 2.953687 2.914404 4.261128 5.303456 5.318644 24 H 4.071293 4.906766 6.241919 6.826219 6.248875 25 H 4.001980 4.940253 6.253393 6.760084 6.104478 16 17 18 19 20 16 C 0.000000 17 H 1.084139 0.000000 18 H 2.138621 2.460032 0.000000 19 H 3.393227 4.287759 2.487285 0.000000 20 H 3.853396 4.937498 4.287330 2.480537 0.000000 21 H 3.394362 4.288395 4.954035 4.298833 2.469445 22 H 2.505859 2.267740 4.560911 5.754704 5.414848 23 O 4.319656 4.799213 6.332472 6.309003 4.696344 24 H 4.915014 4.750085 6.995441 7.899407 6.988532 25 H 4.745733 4.494739 6.805970 7.833749 7.047479 21 22 23 24 25 21 H 0.000000 22 H 3.699252 0.000000 23 O 2.236444 3.143402 0.000000 24 H 4.737368 2.521395 3.084969 0.000000 25 H 4.851309 2.393436 3.138466 1.756036 0.000000 Stoichiometry C10H11NO3 Framework group C1[X(C10H11NO3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.747338 -0.377588 0.022453 2 6 0 2.894040 0.617494 -0.182273 3 6 0 4.229688 -0.077612 -0.112655 4 8 0 4.598019 -0.342153 1.168250 5 1 0 5.464485 -0.776210 1.130281 6 8 0 4.939148 -0.337470 -1.050407 7 1 0 2.841325 1.389590 0.584615 8 1 0 2.811970 1.092596 -1.155993 9 6 0 0.385812 0.319175 -0.011913 10 7 0 -0.670959 -0.554946 0.047435 11 6 0 -2.056895 -0.287401 0.023216 12 6 0 -2.588759 1.003023 0.109804 13 6 0 -3.971318 1.170897 0.094859 14 6 0 -4.831159 0.081122 -0.001445 15 6 0 -4.294678 -1.201935 -0.088181 16 6 0 -2.918791 -1.386283 -0.081390 17 1 0 -2.507106 -2.386217 -0.158875 18 1 0 -4.945762 -2.062746 -0.167911 19 1 0 -5.902739 0.227816 -0.012649 20 1 0 -4.373964 2.173640 0.159616 21 1 0 -1.925880 1.849752 0.171399 22 1 0 -0.424817 -1.530794 0.114928 23 8 0 0.270382 1.527174 -0.100734 24 1 0 1.853770 -0.888614 0.982727 25 1 0 1.773388 -1.149940 -0.751894 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5958548 0.2296307 0.2192589 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 472 symmetry adapted cartesian basis functions of A symmetry. There are 444 symmetry adapted basis functions of A symmetry. 444 basis functions, 676 primitive gaussians, 472 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 811.8643683548 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 444 RedAO= T EigKep= 1.49D-06 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122261/Gau-1318114.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999997 0.002271 -0.000608 -0.000098 Ang= 0.27 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. SCF Done: E(RB3LYP) = -668.361604587 A.U. after 12 cycles NFock= 12 Conv=0.71D-08 -V/T= 2.0039 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 -0.001393484 -0.000488699 -0.000010229 2 6 0.001721929 0.000324363 -0.003479022 3 6 -0.002877466 -0.002274633 0.008724569 4 8 0.000574779 0.000315831 -0.002729300 5 1 0.000260968 0.000323246 0.000150697 6 8 0.001285484 0.000862092 -0.002975448 7 1 0.000081851 -0.000231997 0.000557677 8 1 -0.000320689 0.000631454 0.000300706 9 6 -0.001064838 0.002650116 0.000013872 10 7 0.000553936 -0.000907443 0.000849077 11 6 -0.000167093 -0.000228660 -0.000412836 12 6 -0.000220145 0.001133706 -0.002599447 13 6 0.001877497 0.000605537 -0.000239080 14 6 0.001905226 0.000094835 0.001472029 15 6 -0.000486661 -0.000067335 0.001990991 16 6 -0.002305513 -0.001295423 0.000553632 17 1 0.000722206 0.000047582 -0.000371139 18 1 -0.000013857 0.000136448 -0.000785079 19 1 -0.000566683 -0.000140953 -0.000601386 20 1 -0.000758633 -0.000170600 0.000031651 21 1 -0.000225705 -0.000598670 0.000457439 22 1 -0.000233621 0.000776422 -0.000780516 23 8 0.001003492 -0.001008821 -0.000007091 24 1 0.000560676 -0.000867501 0.000017429 25 1 0.000086343 0.000379101 -0.000129194 ------------------------------------------------------------------- Cartesian Forces: Max 0.008724569 RMS 0.001525663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001989646 RMS 0.000644155 Search for a local minimum. Step number 4 out of a maximum of 130 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 1 2 3 4 DE= 6.15D-05 DEPred=-2.44D-04 R=-2.52D-01 Trust test=-2.52D-01 RLast= 2.09D-01 DXMaxT set to 3.07D-01 ITU= -1 1 1 0 Eigenvalues --- 0.00275 0.00338 0.00539 0.00766 0.01071 Eigenvalues --- 0.01675 0.01935 0.02406 0.02445 0.02798 Eigenvalues --- 0.02826 0.02841 0.02843 0.02849 0.02865 Eigenvalues --- 0.02868 0.02877 0.03704 0.04114 0.04272 Eigenvalues --- 0.05300 0.05381 0.09098 0.09268 0.12610 Eigenvalues --- 0.12695 0.14528 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16082 0.16109 0.21527 0.21942 Eigenvalues --- 0.21999 0.22022 0.22270 0.23792 0.24833 Eigenvalues --- 0.24988 0.25001 0.25141 0.27273 0.28772 Eigenvalues --- 0.30063 0.30745 0.31901 0.31962 0.32047 Eigenvalues --- 0.32200 0.33180 0.33228 0.33242 0.33485 Eigenvalues --- 0.34515 0.41504 0.44581 0.49581 0.50386 Eigenvalues --- 0.50779 0.53147 0.54566 0.56545 0.56559 Eigenvalues --- 0.56748 0.57280 1.00860 1.01372 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-6.91144542D-04. DidBck=T Rises=T En-DIIS coefs: 0.47089 0.52911 Iteration 1 RMS(Cart)= 0.03313526 RMS(Int)= 0.00055378 Iteration 2 RMS(Cart)= 0.00091148 RMS(Int)= 0.00012038 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00012038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89506 0.00055 -0.00157 0.00449 0.00292 2.89798 R2 2.89098 0.00004 -0.00186 0.00413 0.00227 2.89325 R3 2.06543 0.00097 0.00059 -0.00062 -0.00003 2.06540 R4 2.06734 0.00040 0.00056 -0.00129 -0.00073 2.06661 R5 2.84840 0.00037 -0.00046 0.00124 0.00079 2.84918 R6 2.05887 0.00035 0.00076 -0.00181 -0.00105 2.05782 R7 2.05328 0.00076 0.00078 -0.00143 -0.00064 2.05264 R8 2.56778 -0.00009 -0.00157 0.00376 0.00219 2.56997 R9 2.27572 0.00010 0.00094 -0.00220 -0.00126 2.27446 R10 1.83275 0.00035 0.00059 -0.00125 -0.00066 1.83209 R11 2.59407 0.00039 -0.00085 0.00243 0.00159 2.59566 R12 2.29932 -0.00067 -0.00053 0.00111 0.00059 2.29991 R13 2.66779 0.00052 0.00561 -0.01274 -0.00714 2.66065 R14 1.90611 0.00026 -0.00008 0.00032 0.00024 1.90636 R15 2.64263 -0.00078 -0.00237 0.00573 0.00337 2.64599 R16 2.64653 -0.00104 -0.00134 0.00292 0.00158 2.64811 R17 2.63200 -0.00143 -0.00058 0.00088 0.00030 2.63230 R18 2.03543 0.00059 0.00014 -0.00027 -0.00013 2.03530 R19 2.62951 -0.00151 -0.00062 0.00094 0.00032 2.62983 R20 2.04563 0.00075 0.00023 -0.00015 0.00009 2.04572 R21 2.63315 -0.00176 -0.00126 0.00235 0.00109 2.63424 R22 2.04399 0.00083 0.00062 -0.00101 -0.00038 2.04361 R23 2.62332 -0.00130 -0.00053 0.00081 0.00028 2.62360 R24 2.04515 0.00078 0.00026 -0.00022 0.00004 2.04519 R25 2.04873 0.00079 0.00091 -0.00162 -0.00071 2.04802 A1 1.94692 0.00031 0.00087 -0.00189 -0.00102 1.94590 A2 1.92646 -0.00034 0.00168 -0.00458 -0.00290 1.92356 A3 1.92427 -0.00006 -0.00152 0.00380 0.00228 1.92654 A4 1.89584 0.00004 0.00096 -0.00193 -0.00096 1.89487 A5 1.90375 -0.00011 -0.00115 0.00232 0.00117 1.90492 A6 1.86447 0.00015 -0.00092 0.00245 0.00153 1.86600 A7 1.93644 0.00132 0.00242 -0.00300 -0.00058 1.93586 A8 1.90712 -0.00002 0.00307 -0.00695 -0.00388 1.90324 A9 1.92541 -0.00030 0.00100 -0.00210 -0.00110 1.92431 A10 1.91471 -0.00076 -0.00183 0.00170 -0.00012 1.91458 A11 1.88595 -0.00040 -0.00074 0.00092 0.00019 1.88614 A12 1.89364 0.00013 -0.00417 0.00987 0.00571 1.89935 A13 1.95359 0.00014 0.00094 -0.00142 -0.00124 1.95236 A14 2.19639 0.00015 -0.00109 0.00349 0.00164 2.19803 A15 2.13217 -0.00015 0.00045 0.00006 -0.00025 2.13192 A16 1.86753 -0.00050 -0.00165 0.00308 0.00142 1.86895 A17 1.97593 0.00038 0.00018 -0.00037 -0.00021 1.97572 A18 2.13915 -0.00082 -0.00078 0.00051 -0.00030 2.13885 A19 2.16799 0.00045 0.00064 -0.00001 0.00060 2.16859 A20 2.25796 0.00054 -0.00253 0.00775 0.00521 2.26317 A21 2.01650 0.00049 0.00745 -0.01797 -0.01053 2.00597 A22 2.00872 -0.00104 -0.00525 0.01004 0.00477 2.01350 A23 2.14981 0.00100 0.00350 -0.00640 -0.00289 2.14692 A24 2.04515 -0.00020 -0.00220 0.00432 0.00212 2.04726 A25 2.08818 -0.00080 -0.00136 0.00217 0.00082 2.08900 A26 2.08070 0.00034 0.00142 -0.00284 -0.00142 2.07928 A27 2.08849 0.00008 0.00387 -0.00904 -0.00517 2.08333 A28 2.11387 -0.00041 -0.00525 0.01178 0.00654 2.12041 A29 2.11734 0.00001 -0.00067 0.00161 0.00094 2.11828 A30 2.07172 0.00022 0.00113 -0.00232 -0.00119 2.07053 A31 2.09413 -0.00023 -0.00046 0.00071 0.00025 2.09438 A32 2.08008 0.00005 -0.00004 -0.00003 -0.00007 2.08001 A33 2.10214 0.00003 0.00007 -0.00001 0.00006 2.10220 A34 2.10096 -0.00008 -0.00003 0.00004 0.00001 2.10097 A35 2.09853 -0.00001 -0.00055 0.00130 0.00074 2.09927 A36 2.10060 -0.00015 0.00016 -0.00057 -0.00042 2.10018 A37 2.08404 0.00016 0.00040 -0.00073 -0.00033 2.08371 A38 2.10150 0.00041 0.00121 -0.00222 -0.00101 2.10048 A39 2.08902 -0.00010 0.00044 -0.00122 -0.00078 2.08824 A40 2.09266 -0.00031 -0.00165 0.00344 0.00179 2.09445 D1 3.11759 -0.00011 0.00680 -0.01773 -0.01093 3.10666 D2 1.00425 0.00000 0.00549 -0.01336 -0.00787 0.99638 D3 -1.07617 0.00004 0.00809 -0.01989 -0.01179 -1.08796 D4 1.00815 -0.00014 0.00384 -0.01091 -0.00707 1.00109 D5 -1.10519 -0.00002 0.00253 -0.00653 -0.00400 -1.10918 D6 3.09758 0.00001 0.00513 -0.01306 -0.00793 3.08965 D7 -1.04763 -0.00008 0.00488 -0.01345 -0.00857 -1.05620 D8 3.12221 0.00003 0.00357 -0.00907 -0.00550 3.11671 D9 1.04179 0.00007 0.00617 -0.01560 -0.00943 1.03236 D10 3.04513 0.00050 0.02476 -0.03793 -0.01317 3.03196 D11 -0.08083 -0.00044 0.01117 -0.04713 -0.03597 -0.11680 D12 -1.11083 0.00030 0.02808 -0.04619 -0.01810 -1.12893 D13 2.04639 -0.00064 0.01449 -0.05538 -0.04090 2.00549 D14 0.91529 0.00045 0.02690 -0.04307 -0.01617 0.89912 D15 -2.21067 -0.00049 0.01330 -0.05226 -0.03897 -2.24964 D16 -1.35785 0.00166 0.01814 0.03828 0.05643 -1.30142 D17 1.83199 -0.00162 -0.02493 -0.01145 -0.03641 1.79558 D18 0.75101 0.00199 0.02233 0.02877 0.05113 0.80214 D19 -2.34233 -0.00129 -0.02074 -0.02097 -0.04171 -2.38405 D20 2.81249 0.00149 0.01590 0.04212 0.05803 2.87051 D21 -0.28086 -0.00179 -0.02717 -0.00762 -0.03481 -0.31567 D22 -3.13004 -0.00159 -0.01964 -0.02680 -0.04636 3.10678 D23 -0.03465 0.00155 0.02164 0.02093 0.04248 0.00783 D24 -3.12688 -0.00058 -0.03531 0.06040 0.02509 -3.10178 D25 0.01054 -0.00071 -0.01181 0.00329 -0.00853 0.00201 D26 -0.00121 0.00037 -0.02144 0.06977 0.04833 0.04712 D27 3.13620 0.00023 0.00206 0.01267 0.01471 -3.13227 D28 -0.15538 0.00027 -0.01701 0.04597 0.02897 -0.12641 D29 2.99628 0.00028 -0.01263 0.03570 0.02307 3.01935 D30 2.99038 0.00040 -0.04019 0.10293 0.06274 3.05311 D31 -0.14115 0.00041 -0.03581 0.09265 0.05684 -0.08431 D32 -3.12749 -0.00008 0.00306 -0.00819 -0.00514 -3.13263 D33 0.03052 -0.00025 -0.00041 -0.00180 -0.00220 0.02832 D34 0.00379 -0.00009 -0.00143 0.00233 0.00090 0.00469 D35 -3.12138 -0.00025 -0.00490 0.00873 0.00384 -3.11754 D36 3.12244 0.00015 -0.00218 0.00689 0.00471 3.12714 D37 -0.02068 0.00012 -0.00098 0.00370 0.00272 -0.01797 D38 -0.00946 0.00015 0.00198 -0.00295 -0.00096 -0.01042 D39 3.13061 0.00011 0.00318 -0.00614 -0.00295 3.12766 D40 0.00247 0.00001 -0.00048 0.00117 0.00068 0.00315 D41 -3.13872 -0.00005 -0.00003 -0.00031 -0.00034 -3.13905 D42 3.12740 0.00018 0.00309 -0.00553 -0.00244 3.12496 D43 -0.01379 0.00012 0.00355 -0.00701 -0.00346 -0.01724 D44 -0.00311 0.00000 0.00185 -0.00402 -0.00217 -0.00529 D45 -3.14071 -0.00006 0.00040 -0.00141 -0.00102 3.14146 D46 3.13807 0.00006 0.00138 -0.00253 -0.00114 3.13692 D47 0.00047 0.00000 -0.00007 0.00008 0.00001 0.00049 D48 -0.00257 0.00006 -0.00128 0.00337 0.00208 -0.00049 D49 -3.13717 -0.00005 -0.00194 0.00397 0.00203 -3.13514 D50 3.13503 0.00013 0.00017 0.00076 0.00093 3.13595 D51 0.00043 0.00002 -0.00049 0.00136 0.00087 0.00130 D52 0.00886 -0.00014 -0.00061 0.00007 -0.00054 0.00832 D53 -3.13120 -0.00010 -0.00182 0.00327 0.00145 -3.12975 D54 -3.13966 -0.00003 0.00004 -0.00053 -0.00049 -3.14015 D55 0.00346 0.00001 -0.00116 0.00267 0.00151 0.00497 Item Value Threshold Converged? Maximum Force 0.001990 0.000450 NO RMS Force 0.000644 0.000300 NO Maximum Displacement 0.174479 0.001800 NO RMS Displacement 0.033143 0.001200 NO Predicted change in Energy=-3.581667D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003417 -0.056003 0.031745 2 6 0 -0.012194 -0.016645 1.564760 3 6 0 1.388232 0.113981 2.107874 4 8 0 2.080668 -1.052308 2.008761 5 1 0 2.973905 -0.882685 2.345348 6 8 0 1.887239 1.120347 2.540133 7 1 0 -0.468010 -0.931186 1.941136 8 1 0 -0.590307 0.833299 1.915802 9 6 0 -1.414893 -0.238058 -0.532779 10 7 0 -1.466753 -0.141132 -1.901937 11 6 0 -2.576106 -0.208084 -2.766338 12 6 0 -3.863684 -0.543666 -2.330352 13 6 0 -4.901539 -0.596290 -3.257932 14 6 0 -4.683072 -0.326266 -4.605537 15 6 0 -3.399090 0.009639 -5.031838 16 6 0 -2.353399 0.073756 -4.120834 17 1 0 -1.359170 0.346089 -4.455326 18 1 0 -3.209302 0.229073 -6.074496 19 1 0 -5.499788 -0.371586 -5.312934 20 1 0 -5.894222 -0.854254 -2.911600 21 1 0 -4.033428 -0.737462 -1.284583 22 1 0 -0.579788 0.033076 -2.349846 23 8 0 -2.380602 -0.454203 0.175684 24 1 0 0.621592 -0.880211 -0.321253 25 1 0 0.427665 0.865066 -0.370458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533545 0.000000 3 C 2.505173 1.507723 0.000000 4 O 3.040498 2.376932 1.359971 0.000000 5 H 3.860131 3.205640 1.887881 0.969502 0.000000 6 O 3.354161 2.419081 1.203591 2.245039 2.287120 7 H 2.151178 1.088950 2.136775 2.552451 3.465908 8 H 2.164479 1.086209 2.113983 3.270820 3.979035 9 C 1.531044 2.533033 3.867103 4.397883 5.287789 10 N 2.426464 3.761546 4.928956 5.357985 6.189409 11 C 3.804093 5.036735 6.291076 6.723082 7.575423 12 C 4.551810 5.503056 6.907457 7.377123 8.290339 13 C 5.924988 6.892027 8.298046 8.757695 9.669612 14 C 6.593679 7.745033 9.062253 9.488112 10.356337 15 C 6.097112 7.415312 8.596791 8.984738 9.789494 16 C 4.773172 6.149422 7.266238 7.648589 8.432465 17 H 4.704631 6.179592 7.118826 7.454692 8.156874 18 H 6.902547 8.284933 9.386253 9.744987 10.505324 19 H 7.673023 8.805813 10.136517 10.560963 11.433022 20 H 6.633405 7.438927 8.897568 9.372729 10.309218 21 H 4.293960 4.980828 6.451984 6.951792 7.893047 22 H 2.451962 3.955854 4.873491 5.220493 5.959212 23 O 2.414599 2.780350 4.273207 4.860127 5.793253 24 H 1.092961 2.168981 2.734376 2.754540 3.555861 25 H 1.093603 2.171626 2.762055 3.474108 4.112612 6 7 8 9 10 6 O 0.000000 7 H 3.180375 0.000000 8 H 2.571074 1.768900 0.000000 9 C 4.710853 2.738114 2.797016 0.000000 10 N 5.707240 4.048566 4.036435 1.373564 0.000000 11 C 7.060086 5.208383 5.191369 2.517558 1.407954 12 C 7.717751 5.470501 5.535418 3.053071 2.467965 13 C 9.091310 6.840953 6.884618 4.439762 3.720705 14 C 9.814392 7.809712 7.786089 5.222656 4.205762 15 C 9.301274 7.622254 7.539057 4.923406 3.681431 16 C 7.965353 6.427448 6.334538 3.721849 2.399129 17 H 7.750813 6.583337 6.435822 3.966196 2.601683 18 H 10.048928 8.550512 8.430249 5.843693 4.536935 19 H 10.884149 8.846100 8.820963 6.289204 5.287096 20 H 9.704204 7.280023 7.367711 5.109097 4.596786 21 H 7.289321 4.811963 4.956292 2.769718 2.706391 22 H 5.583931 4.399412 4.340072 2.018081 1.008800 23 O 5.126821 2.646194 2.809062 1.217058 2.291210 24 H 3.713708 2.511621 3.067448 2.145782 2.721395 25 H 3.266048 3.061409 2.502851 2.153660 2.635656 11 12 13 14 15 11 C 0.000000 12 C 1.400198 0.000000 13 C 2.408321 1.392953 0.000000 14 C 2.799273 2.427988 1.391647 0.000000 15 C 2.420165 2.796430 2.402342 1.393978 0.000000 16 C 1.401318 2.422395 2.772468 2.412951 1.388348 17 H 2.154234 3.402907 3.856192 3.394548 2.146355 18 H 3.396463 3.878654 3.387909 2.153658 1.082270 19 H 3.880696 3.406207 2.152076 1.081429 2.153434 20 H 3.383567 2.134806 1.082548 2.148273 3.386355 21 H 2.144674 1.077034 2.160475 3.408791 3.873302 22 H 2.053511 3.334214 4.460745 4.696190 3.891284 23 O 2.958764 2.913375 4.262045 5.308278 5.326420 24 H 4.081111 4.926200 6.261763 6.841156 6.256783 25 H 3.989302 4.923554 6.234860 6.743500 6.091327 16 17 18 19 20 16 C 0.000000 17 H 1.083763 0.000000 18 H 2.138572 2.461381 0.000000 19 H 3.393994 4.288971 2.487387 0.000000 20 H 3.854980 4.938685 4.287925 2.480918 0.000000 21 H 3.394833 4.287115 4.955466 4.302522 2.474547 22 H 2.506740 2.266817 4.563526 5.757607 5.417206 23 O 4.328920 4.809371 6.341795 6.313563 4.694346 24 H 4.919090 4.745292 7.000434 7.914978 7.011876 25 H 4.735589 4.488681 6.794709 7.816142 7.027070 21 22 23 24 25 21 H 0.000000 22 H 3.695421 0.000000 23 O 2.223611 3.139852 0.000000 24 H 4.755796 2.528359 3.072719 0.000000 25 H 4.827532 2.371739 3.150413 1.756708 0.000000 Stoichiometry C10H11NO3 Framework group C1[X(C10H11NO3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.751979 -0.363666 0.021359 2 6 0 2.895269 0.638372 -0.180057 3 6 0 4.233558 -0.053937 -0.126034 4 8 0 4.576981 -0.393745 1.145230 5 1 0 5.426245 -0.858804 1.096171 6 8 0 4.922719 -0.333966 -1.072221 7 1 0 2.843315 1.398020 0.598434 8 1 0 2.805082 1.122135 -1.148401 9 6 0 0.388548 0.332853 0.018086 10 7 0 -0.667446 -0.544605 0.058386 11 6 0 -2.051350 -0.287583 0.025509 12 6 0 -2.589075 1.003711 0.088491 13 6 0 -3.972447 1.164373 0.060437 14 6 0 -4.827290 0.069551 -0.024945 15 6 0 -4.284684 -1.212844 -0.089877 16 6 0 -2.908132 -1.392344 -0.069999 17 1 0 -2.490837 -2.390636 -0.131799 18 1 0 -4.931976 -2.077146 -0.162693 19 1 0 -5.899163 0.211506 -0.045564 20 1 0 -4.379352 2.166447 0.107177 21 1 0 -1.925287 1.850357 0.139286 22 1 0 -0.409504 -1.519471 0.086337 23 8 0 0.272078 1.544008 -0.009653 24 1 0 1.872648 -0.888017 0.972705 25 1 0 1.768451 -1.123458 -0.765033 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5754840 0.2305196 0.2198328 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 472 symmetry adapted cartesian basis functions of A symmetry. There are 444 symmetry adapted basis functions of A symmetry. 444 basis functions, 676 primitive gaussians, 472 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 812.1892922238 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 444 RedAO= T EigKep= 1.33D-06 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122261/Gau-1318114.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999982 -0.005999 0.000071 -0.000124 Ang= -0.69 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. SCF Done: E(RB3LYP) = -668.361780398 A.U. after 11 cycles NFock= 11 Conv=0.76D-08 -V/T= 2.0039 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 -0.001355533 -0.000215654 0.000458498 2 6 0.001404005 -0.000474998 -0.000867964 3 6 0.001356550 -0.000369250 -0.003531924 4 8 -0.001321170 -0.000282802 0.000579889 5 1 0.000398420 0.000489303 0.000358882 6 8 -0.000153432 0.000440868 0.001600379 7 1 -0.000828783 -0.000261566 0.000754651 8 1 -0.000807106 0.000433965 0.000734890 9 6 -0.001447170 -0.000502464 0.000240608 10 7 0.003481003 0.000749509 0.003024991 11 6 -0.002633514 -0.000697427 -0.001291883 12 6 0.001148732 0.001752848 -0.003673587 13 6 0.001886060 0.000330826 0.000215266 14 6 0.002497867 0.000204664 0.001664201 15 6 -0.000672699 -0.000104541 0.002100648 16 6 -0.002960002 -0.001450216 0.001324961 17 1 0.000920751 -0.000002292 -0.000590331 18 1 -0.000015398 0.000116382 -0.000786619 19 1 -0.000646785 -0.000138153 -0.000677709 20 1 -0.000812543 -0.000104179 -0.000062766 21 1 -0.000759883 -0.000970863 0.000317738 22 1 -0.000653885 0.000815033 -0.001585607 23 8 0.001213633 0.000476610 -0.000199968 24 1 0.000416036 -0.000755356 -0.000142474 25 1 0.000344848 0.000519754 0.000035229 ------------------------------------------------------------------- Cartesian Forces: Max 0.003673587 RMS 0.001268397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002560464 RMS 0.000687558 Search for a local minimum. Step number 5 out of a maximum of 130 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 2 3 4 5 DE= -1.76D-04 DEPred=-3.58D-04 R= 4.91D-01 Trust test= 4.91D-01 RLast= 1.89D-01 DXMaxT set to 3.07D-01 ITU= 0 -1 1 1 0 Eigenvalues --- 0.00279 0.00347 0.00539 0.00793 0.01200 Eigenvalues --- 0.01717 0.02131 0.02415 0.02446 0.02825 Eigenvalues --- 0.02841 0.02843 0.02847 0.02864 0.02867 Eigenvalues --- 0.02869 0.02977 0.04099 0.04246 0.04767 Eigenvalues --- 0.05301 0.05471 0.09105 0.09245 0.12593 Eigenvalues --- 0.12724 0.15786 0.15999 0.16000 0.16000 Eigenvalues --- 0.16001 0.16080 0.16454 0.21487 0.21949 Eigenvalues --- 0.22013 0.22027 0.22411 0.24099 0.24964 Eigenvalues --- 0.24994 0.25009 0.25146 0.27314 0.28856 Eigenvalues --- 0.30243 0.30837 0.31939 0.32007 0.32046 Eigenvalues --- 0.32337 0.33208 0.33237 0.33242 0.33542 Eigenvalues --- 0.34769 0.43636 0.44588 0.49611 0.50403 Eigenvalues --- 0.50625 0.53389 0.55790 0.56515 0.56564 Eigenvalues --- 0.56944 0.58018 1.01179 1.01437 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-2.57988083D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.76263 0.24893 -0.01156 Iteration 1 RMS(Cart)= 0.02115855 RMS(Int)= 0.00011709 Iteration 2 RMS(Cart)= 0.00027507 RMS(Int)= 0.00003019 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89798 -0.00037 -0.00066 -0.00058 -0.00124 2.89674 R2 2.89325 -0.00057 -0.00050 -0.00101 -0.00151 2.89175 R3 2.06540 0.00085 -0.00001 0.00191 0.00191 2.06730 R4 2.06661 0.00056 0.00016 0.00129 0.00145 2.06806 R5 2.84918 -0.00007 -0.00018 0.00015 -0.00002 2.84916 R6 2.05782 0.00083 0.00023 0.00165 0.00188 2.05970 R7 2.05264 0.00101 0.00014 0.00210 0.00224 2.05487 R8 2.56997 -0.00072 -0.00049 -0.00098 -0.00147 2.56850 R9 2.27446 0.00088 0.00028 0.00058 0.00086 2.27532 R10 1.83209 0.00058 0.00014 0.00072 0.00086 1.83295 R11 2.59566 0.00003 -0.00036 -0.00008 -0.00044 2.59522 R12 2.29991 -0.00116 -0.00013 -0.00079 -0.00092 2.29899 R13 2.66065 0.00256 0.00157 0.00375 0.00532 2.66597 R14 1.90636 0.00027 -0.00006 0.00040 0.00034 1.90670 R15 2.64599 -0.00166 -0.00075 -0.00242 -0.00317 2.64283 R16 2.64811 -0.00159 -0.00035 -0.00215 -0.00249 2.64561 R17 2.63230 -0.00177 -0.00006 -0.00222 -0.00228 2.63002 R18 2.03530 0.00060 0.00003 0.00138 0.00141 2.03671 R19 2.62983 -0.00176 -0.00006 -0.00226 -0.00233 2.62751 R20 2.04572 0.00075 -0.00003 0.00158 0.00156 2.04727 R21 2.63424 -0.00233 -0.00023 -0.00291 -0.00314 2.63109 R22 2.04361 0.00094 0.00008 0.00195 0.00203 2.04563 R23 2.62360 -0.00155 -0.00006 -0.00198 -0.00203 2.62156 R24 2.04519 0.00078 -0.00002 0.00166 0.00165 2.04684 R25 2.04802 0.00103 0.00015 0.00205 0.00220 2.05021 A1 1.94590 0.00013 0.00022 0.00076 0.00098 1.94688 A2 1.92356 -0.00006 0.00065 -0.00076 -0.00011 1.92345 A3 1.92654 -0.00027 -0.00051 -0.00127 -0.00178 1.92476 A4 1.89487 -0.00008 0.00021 -0.00005 0.00016 1.89503 A5 1.90492 0.00019 -0.00025 0.00090 0.00064 1.90557 A6 1.86600 0.00011 -0.00034 0.00045 0.00010 1.86610 A7 1.93586 -0.00016 0.00009 0.00165 0.00174 1.93759 A8 1.90324 0.00032 0.00085 0.00234 0.00319 1.90643 A9 1.92431 0.00023 0.00024 0.00072 0.00096 1.92527 A10 1.91458 0.00007 0.00007 -0.00036 -0.00029 1.91429 A11 1.88614 -0.00002 -0.00003 -0.00054 -0.00057 1.88557 A12 1.89935 -0.00046 -0.00126 -0.00398 -0.00524 1.89411 A13 1.95236 0.00016 0.00027 0.00069 0.00115 1.95351 A14 2.19803 -0.00013 -0.00037 -0.00024 -0.00042 2.19761 A15 2.13192 0.00003 0.00005 -0.00019 0.00005 2.13197 A16 1.86895 -0.00079 -0.00030 -0.00291 -0.00322 1.86574 A17 1.97572 0.00007 0.00005 0.00064 0.00068 1.97641 A18 2.13885 -0.00069 0.00009 -0.00178 -0.00170 2.13715 A19 2.16859 0.00062 -0.00016 0.00102 0.00086 2.16944 A20 2.26317 0.00002 -0.00118 -0.00056 -0.00173 2.26144 A21 2.00597 0.00163 0.00234 0.00688 0.00923 2.01520 A22 2.01350 -0.00164 -0.00102 -0.00623 -0.00724 2.00626 A23 2.14692 0.00171 0.00061 0.00397 0.00458 2.15150 A24 2.04726 -0.00066 -0.00045 -0.00143 -0.00189 2.04538 A25 2.08900 -0.00105 -0.00016 -0.00255 -0.00271 2.08629 A26 2.07928 0.00065 0.00031 0.00182 0.00213 2.08141 A27 2.08333 0.00053 0.00114 0.00258 0.00371 2.08704 A28 2.12041 -0.00117 -0.00144 -0.00430 -0.00575 2.11466 A29 2.11828 -0.00014 -0.00021 -0.00051 -0.00072 2.11756 A30 2.07053 0.00041 0.00026 0.00159 0.00184 2.07237 A31 2.09438 -0.00027 -0.00005 -0.00108 -0.00113 2.09325 A32 2.08001 0.00001 0.00002 -0.00005 -0.00003 2.07998 A33 2.10220 0.00006 -0.00002 0.00027 0.00025 2.10245 A34 2.10097 -0.00007 -0.00000 -0.00021 -0.00022 2.10075 A35 2.09927 -0.00012 -0.00016 -0.00049 -0.00066 2.09861 A36 2.10018 -0.00010 0.00010 -0.00042 -0.00032 2.09986 A37 2.08371 0.00023 0.00007 0.00092 0.00099 2.08470 A38 2.10048 0.00066 0.00021 0.00181 0.00202 2.10250 A39 2.08824 -0.00008 0.00018 0.00009 0.00027 2.08851 A40 2.09445 -0.00057 -0.00039 -0.00190 -0.00229 2.09217 D1 3.10666 -0.00001 0.00245 -0.00214 0.00030 3.10696 D2 0.99638 -0.00022 0.00175 -0.00427 -0.00252 0.99386 D3 -1.08796 0.00001 0.00262 -0.00128 0.00134 -1.08662 D4 1.00109 0.00005 0.00159 -0.00207 -0.00047 1.00061 D5 -1.10918 -0.00015 0.00089 -0.00420 -0.00330 -1.11249 D6 3.08965 0.00007 0.00177 -0.00121 0.00056 3.09021 D7 -1.05620 0.00012 0.00193 -0.00137 0.00056 -1.05564 D8 3.11671 -0.00008 0.00123 -0.00349 -0.00227 3.11444 D9 1.03236 0.00015 0.00210 -0.00051 0.00160 1.03396 D10 3.03196 0.00000 0.00259 0.00400 0.00659 3.03854 D11 -0.11680 -0.00015 0.00829 -0.01456 -0.00626 -0.12306 D12 -1.12893 -0.00005 0.00368 0.00350 0.00718 -1.12175 D13 2.00549 -0.00020 0.00939 -0.01506 -0.00566 1.99983 D14 0.89912 0.00014 0.00325 0.00450 0.00774 0.90686 D15 -2.24964 -0.00002 0.00896 -0.01407 -0.00510 -2.25474 D16 -1.30142 -0.00073 -0.01379 -0.00186 -0.01565 -1.31707 D17 1.79558 0.00063 0.00919 0.00466 0.01384 1.80942 D18 0.80214 -0.00038 -0.01262 0.00189 -0.01074 0.79140 D19 -2.38405 0.00098 0.01035 0.00840 0.01876 -2.36529 D20 2.87051 -0.00091 -0.01412 -0.00341 -0.01753 2.85298 D21 -0.31567 0.00045 0.00886 0.00310 0.01196 -0.30371 D22 3.10678 0.00072 0.01143 0.00447 0.01589 3.12267 D23 0.00783 -0.00057 -0.01056 -0.00176 -0.01231 -0.00448 D24 -3.10178 -0.00059 -0.00518 -0.02498 -0.03018 -3.13196 D25 0.00201 -0.00057 0.00228 -0.02181 -0.01953 -0.01751 D26 0.04712 -0.00043 -0.01100 -0.00604 -0.01704 0.03008 D27 -3.13227 -0.00041 -0.00354 -0.00287 -0.00639 -3.13866 D28 -0.12641 0.00019 -0.00650 0.00530 -0.00122 -0.12763 D29 3.01935 0.00028 -0.00520 0.00750 0.00230 3.02165 D30 3.05311 0.00011 -0.01401 0.00189 -0.01211 3.04100 D31 -0.08431 0.00021 -0.01271 0.00409 -0.00860 -0.09291 D32 -3.13263 -0.00004 0.00115 -0.00037 0.00079 -3.13184 D33 0.02832 -0.00033 0.00053 -0.00615 -0.00562 0.02269 D34 0.00469 -0.00013 -0.00018 -0.00262 -0.00280 0.00189 D35 -3.11754 -0.00042 -0.00080 -0.00840 -0.00921 -3.12676 D36 3.12714 0.00013 -0.00107 0.00213 0.00107 3.12821 D37 -0.01797 0.00013 -0.00062 0.00206 0.00143 -0.01653 D38 -0.01042 0.00021 0.00019 0.00424 0.00442 -0.00600 D39 3.12766 0.00021 0.00063 0.00417 0.00479 3.13245 D40 0.00315 -0.00001 -0.00015 -0.00006 -0.00021 0.00294 D41 -3.13905 -0.00006 0.00008 -0.00111 -0.00102 -3.14008 D42 3.12496 0.00031 0.00051 0.00592 0.00642 3.13138 D43 -0.01724 0.00026 0.00074 0.00487 0.00561 -0.01164 D44 -0.00529 0.00006 0.00048 0.00114 0.00161 -0.00368 D45 3.14146 -0.00005 0.00023 -0.00108 -0.00085 3.14061 D46 3.13692 0.00011 0.00024 0.00220 0.00244 3.13936 D47 0.00049 -0.00000 -0.00000 -0.00002 -0.00003 0.00046 D48 -0.00049 0.00003 -0.00047 0.00049 0.00002 -0.00047 D49 -3.13514 -0.00010 -0.00044 -0.00204 -0.00248 -3.13762 D50 3.13595 0.00014 -0.00022 0.00271 0.00248 3.13844 D51 0.00130 0.00001 -0.00020 0.00018 -0.00002 0.00128 D52 0.00832 -0.00016 0.00014 -0.00317 -0.00302 0.00529 D53 -3.12975 -0.00015 -0.00031 -0.00309 -0.00340 -3.13315 D54 -3.14015 -0.00003 0.00011 -0.00066 -0.00055 -3.14070 D55 0.00497 -0.00003 -0.00033 -0.00059 -0.00092 0.00405 Item Value Threshold Converged? Maximum Force 0.002560 0.000450 NO RMS Force 0.000688 0.000300 NO Maximum Displacement 0.077753 0.001800 NO RMS Displacement 0.021144 0.001200 NO Predicted change in Energy=-1.295970D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001012 -0.044775 0.029169 2 6 0 -0.004358 -0.009307 1.561643 3 6 0 1.398574 0.099640 2.103033 4 8 0 2.068339 -1.080043 2.018355 5 1 0 2.959779 -0.923830 2.367280 6 8 0 1.907918 1.095030 2.549680 7 1 0 -0.474667 -0.916558 1.940708 8 1 0 -0.570301 0.848054 1.918101 9 6 0 -1.415511 -0.204398 -0.532410 10 7 0 -1.468668 -0.111363 -1.901557 11 6 0 -2.580775 -0.195219 -2.765535 12 6 0 -3.863452 -0.546877 -2.333166 13 6 0 -4.898906 -0.615299 -3.260589 14 6 0 -4.682422 -0.344605 -4.607109 15 6 0 -3.403643 0.005863 -5.031889 16 6 0 -2.361217 0.083472 -4.119833 17 1 0 -1.368823 0.364787 -4.456102 18 1 0 -3.215037 0.224138 -6.075910 19 1 0 -5.497904 -0.402921 -5.316616 20 1 0 -5.889477 -0.887140 -2.916258 21 1 0 -4.036203 -0.748154 -1.288533 22 1 0 -0.586550 0.063673 -2.359019 23 8 0 -2.380205 -0.414427 0.178438 24 1 0 0.611872 -0.877516 -0.328163 25 1 0 0.443185 0.872062 -0.370515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532889 0.000000 3 C 2.506114 1.507710 0.000000 4 O 3.051370 2.377212 1.359194 0.000000 5 H 3.873730 3.204920 1.885385 0.969957 0.000000 6 O 3.360974 2.419210 1.204046 2.244769 2.283742 7 H 2.153680 1.089947 2.137297 2.549439 3.460843 8 H 2.165479 1.087392 2.114425 3.269562 3.975274 9 C 1.530247 2.532680 3.867437 4.405720 5.298013 10 N 2.426139 3.761433 4.929740 5.367911 6.204370 11 C 3.806335 5.039540 6.294848 6.729248 7.587780 12 C 4.555346 5.509186 6.912797 7.376053 8.294141 13 C 5.927678 6.897663 8.302881 8.753613 9.670938 14 C 6.595496 7.749207 9.066525 9.487382 10.362473 15 C 6.098752 7.418223 8.601000 8.990424 9.803325 16 C 4.775063 6.151631 7.270512 7.658465 8.450461 17 H 4.707048 6.181826 7.123976 7.471293 8.182657 18 H 6.904655 8.288256 9.391273 9.753568 10.523006 19 H 7.676035 8.811608 10.142247 10.559751 11.438794 20 H 6.637706 7.446933 8.904083 9.365600 10.306622 21 H 4.302772 4.992511 6.462064 6.950618 7.895542 22 H 2.461312 3.964325 4.883843 5.245754 5.990786 23 O 2.412361 2.778854 4.271710 4.859824 5.793613 24 H 1.093970 2.169077 2.735771 2.769198 3.574944 25 H 1.094371 2.170332 2.761855 3.486910 4.129648 6 7 8 9 10 6 O 0.000000 7 H 3.177113 0.000000 8 H 2.569331 1.767346 0.000000 9 C 4.715185 2.740195 2.797684 0.000000 10 N 5.715788 4.049614 4.039471 1.373334 0.000000 11 C 7.075636 5.206222 5.202583 2.518884 1.410770 12 C 7.736069 5.466857 5.555533 3.058175 2.472034 13 C 9.111383 6.835067 6.906305 4.443630 3.723903 14 C 9.834875 7.804245 7.804507 5.224514 4.207449 15 C 9.320899 7.618850 7.552448 4.923636 3.681963 16 C 7.983180 6.425674 6.344179 3.721134 2.399032 17 H 7.768608 6.584872 6.442177 3.965037 2.600460 18 H 10.069952 8.548508 8.443229 5.844000 4.537355 19 H 10.907276 8.841125 8.842360 6.292375 5.289837 20 H 9.726502 7.274005 7.394292 5.115197 4.601630 21 H 7.311756 4.810498 4.984260 2.781262 2.715426 22 H 5.601910 4.411465 4.348479 2.023744 1.008980 23 O 5.127305 2.643635 2.809989 1.216574 2.291098 24 H 3.721915 2.515922 3.069336 2.145946 2.718677 25 H 3.274553 3.063227 2.503096 2.154002 2.639393 11 12 13 14 15 11 C 0.000000 12 C 1.398524 0.000000 13 C 2.407338 1.391747 0.000000 14 C 2.798326 2.425375 1.390416 0.000000 15 C 2.419484 2.792857 2.399824 1.392315 0.000000 16 C 1.399999 2.417898 2.768835 2.410121 1.387272 17 H 2.154171 3.400172 3.853740 3.392047 2.144960 18 H 3.396576 3.875957 3.386163 2.152688 1.083142 19 H 3.880824 3.404869 2.152011 1.082503 2.152696 20 H 3.383634 2.135545 1.083371 2.147162 3.384187 21 H 2.146053 1.077782 2.156598 3.404908 3.870580 22 H 2.051636 3.333396 4.457605 4.690071 3.883760 23 O 2.958929 2.919883 4.267448 5.310983 5.326498 24 H 4.074225 4.915068 6.247924 6.828098 6.247381 25 H 4.002442 4.940902 6.253216 6.760241 6.105473 16 17 18 19 20 16 C 0.000000 17 H 1.084925 0.000000 18 H 2.138933 2.460095 0.000000 19 H 3.392296 4.287094 2.486204 0.000000 20 H 3.852181 4.937080 4.286137 2.479823 0.000000 21 H 3.393146 4.288013 4.953650 4.298979 2.470512 22 H 2.500060 2.258401 4.555214 5.752085 5.416234 23 O 4.327054 4.807186 6.342049 6.317895 4.702721 24 H 4.913198 4.744086 6.992530 7.901853 6.997562 25 H 4.748045 4.498080 6.808372 7.834924 7.048277 21 22 23 24 25 21 H 0.000000 22 H 3.702041 0.000000 23 O 2.237343 3.143957 0.000000 24 H 4.748015 2.538982 3.069792 0.000000 25 H 4.851059 2.380756 3.150863 1.758201 0.000000 Stoichiometry C10H11NO3 Framework group C1[X(C10H11NO3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.750847 -0.369070 0.011671 2 6 0 2.897120 0.629001 -0.187478 3 6 0 4.235017 -0.061995 -0.111666 4 8 0 4.574825 -0.371204 1.167524 5 1 0 5.431591 -0.824368 1.129976 6 8 0 4.940588 -0.339507 -1.047018 7 1 0 2.838565 1.400747 0.579962 8 1 0 2.818522 1.104452 -1.162255 9 6 0 0.388448 0.327243 -0.014332 10 7 0 -0.668577 -0.548321 0.031819 11 6 0 -2.054569 -0.285565 0.015754 12 6 0 -2.592127 1.003138 0.094151 13 6 0 -3.974339 1.165386 0.082888 14 6 0 -4.829836 0.072539 -0.001174 15 6 0 -4.289219 -1.208116 -0.079885 16 6 0 -2.913582 -1.387335 -0.074782 17 1 0 -2.498673 -2.387375 -0.144301 18 1 0 -4.938498 -2.072266 -0.149726 19 1 0 -5.902920 0.214871 -0.007940 20 1 0 -4.381681 2.167484 0.142579 21 1 0 -1.931311 1.852736 0.149996 22 1 0 -0.421039 -1.526045 0.060449 23 8 0 0.274738 1.537968 -0.049932 24 1 0 1.860710 -0.884240 0.970472 25 1 0 1.777004 -1.137164 -0.767427 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5869516 0.2300137 0.2194711 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 472 symmetry adapted cartesian basis functions of A symmetry. There are 444 symmetry adapted basis functions of A symmetry. 444 basis functions, 676 primitive gaussians, 472 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 812.0197198842 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 444 RedAO= T EigKep= 1.41D-06 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122261/Gau-1318114.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999995 0.003002 0.000174 0.000076 Ang= 0.34 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. SCF Done: E(RB3LYP) = -668.361932220 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0039 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 -0.000635989 0.000428266 0.000148775 2 6 0.000725154 0.000039678 -0.000882735 3 6 -0.000139958 -0.000589621 0.000245770 4 8 -0.000340090 0.000083777 -0.000266487 5 1 0.000189741 0.000159458 0.000136035 6 8 0.000140777 0.000299815 0.000065285 7 1 -0.000217798 0.000011086 0.000271169 8 1 -0.000207948 0.000121450 0.000292472 9 6 -0.000230990 -0.001907338 -0.000168363 10 7 0.001182314 0.000695947 0.001337110 11 6 -0.000856860 -0.000390511 -0.000356404 12 6 0.000419612 0.000878779 -0.001165915 13 6 0.000568133 0.000041534 0.000193499 14 6 0.000784390 0.000082926 0.000459877 15 6 -0.000187025 0.000019193 0.000594724 16 6 -0.000976922 -0.000619463 0.000423128 17 1 0.000300492 -0.000068404 -0.000245596 18 1 -0.000008083 0.000024121 -0.000196176 19 1 -0.000167932 -0.000044764 -0.000188869 20 1 -0.000211042 0.000000753 -0.000038793 21 1 -0.000247305 -0.000432522 0.000079281 22 1 -0.000374467 0.000646738 -0.000554632 23 8 0.000268048 0.000707019 -0.000188311 24 1 -0.000053741 -0.000280559 -0.000052332 25 1 0.000277489 0.000092644 0.000057488 ------------------------------------------------------------------- Cartesian Forces: Max 0.001907338 RMS 0.000503545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000759979 RMS 0.000241023 Search for a local minimum. Step number 6 out of a maximum of 130 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 2 3 4 5 6 DE= -1.52D-04 DEPred=-1.30D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 6.77D-02 DXNew= 5.1602D-01 2.0319D-01 Trust test= 1.17D+00 RLast= 6.77D-02 DXMaxT set to 3.07D-01 ITU= 1 0 -1 1 1 0 Eigenvalues --- 0.00256 0.00310 0.00536 0.00829 0.01524 Eigenvalues --- 0.01733 0.02002 0.02412 0.02445 0.02807 Eigenvalues --- 0.02826 0.02841 0.02844 0.02850 0.02865 Eigenvalues --- 0.02868 0.02875 0.04099 0.04229 0.04934 Eigenvalues --- 0.05304 0.05349 0.09057 0.09239 0.12583 Eigenvalues --- 0.12673 0.14655 0.15994 0.16000 0.16000 Eigenvalues --- 0.16002 0.16032 0.16104 0.21702 0.21951 Eigenvalues --- 0.22006 0.22049 0.22444 0.23639 0.24854 Eigenvalues --- 0.24998 0.25010 0.25169 0.28092 0.28824 Eigenvalues --- 0.30272 0.30857 0.31962 0.32002 0.32052 Eigenvalues --- 0.32227 0.33158 0.33227 0.33243 0.33485 Eigenvalues --- 0.34722 0.42469 0.44585 0.49764 0.50390 Eigenvalues --- 0.50549 0.53065 0.54297 0.56443 0.56539 Eigenvalues --- 0.56633 0.57025 1.00840 1.01416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-1.71047158D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.48189 -0.29764 0.32065 -0.50490 Iteration 1 RMS(Cart)= 0.02291041 RMS(Int)= 0.00032248 Iteration 2 RMS(Cart)= 0.00057369 RMS(Int)= 0.00005943 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00005943 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89674 -0.00014 0.00144 -0.00163 -0.00019 2.89655 R2 2.89175 -0.00020 0.00147 -0.00284 -0.00138 2.89037 R3 2.06730 0.00020 0.00035 0.00170 0.00205 2.06935 R4 2.06806 0.00017 0.00003 0.00122 0.00125 2.06931 R5 2.84916 -0.00008 0.00057 -0.00092 -0.00035 2.84881 R6 2.05970 0.00018 -0.00001 0.00166 0.00165 2.06135 R7 2.05487 0.00030 0.00021 0.00233 0.00254 2.05741 R8 2.56850 -0.00028 0.00119 -0.00189 -0.00070 2.56780 R9 2.27532 0.00033 -0.00071 0.00115 0.00044 2.27576 R10 1.83295 0.00025 -0.00027 0.00110 0.00083 1.83378 R11 2.59522 -0.00029 0.00089 -0.00100 -0.00011 2.59512 R12 2.29899 -0.00044 0.00017 -0.00117 -0.00100 2.29799 R13 2.66597 0.00076 -0.00410 0.00677 0.00268 2.66864 R14 1.90670 0.00004 0.00028 0.00029 0.00057 1.90727 R15 2.64283 -0.00063 0.00135 -0.00354 -0.00218 2.64064 R16 2.64561 -0.00048 0.00036 -0.00294 -0.00258 2.64304 R17 2.63002 -0.00061 -0.00049 -0.00285 -0.00334 2.62668 R18 2.03671 0.00020 0.00053 0.00090 0.00143 2.03814 R19 2.62751 -0.00050 -0.00047 -0.00252 -0.00299 2.62451 R20 2.04727 0.00018 0.00054 0.00119 0.00173 2.04901 R21 2.63109 -0.00076 -0.00011 -0.00368 -0.00380 2.62730 R22 2.04563 0.00025 0.00031 0.00181 0.00212 2.04775 R23 2.62156 -0.00053 -0.00042 -0.00250 -0.00292 2.61864 R24 2.04684 0.00019 0.00055 0.00121 0.00177 2.04861 R25 2.05021 0.00033 0.00006 0.00248 0.00254 2.05275 A1 1.94688 0.00011 -0.00054 0.00098 0.00042 1.94731 A2 1.92345 0.00006 -0.00219 0.00061 -0.00159 1.92185 A3 1.92476 -0.00021 0.00101 -0.00222 -0.00121 1.92355 A4 1.89503 -0.00022 -0.00102 -0.00303 -0.00406 1.89097 A5 1.90557 0.00021 0.00162 0.00366 0.00528 1.91085 A6 1.86610 0.00004 0.00121 -0.00001 0.00120 1.86730 A7 1.93759 0.00022 -0.00158 0.00402 0.00243 1.94002 A8 1.90643 0.00004 -0.00211 0.00341 0.00130 1.90773 A9 1.92527 0.00009 -0.00070 0.00299 0.00229 1.92757 A10 1.91429 -0.00009 0.00158 -0.00174 -0.00018 1.91411 A11 1.88557 -0.00013 0.00047 -0.00199 -0.00153 1.88405 A12 1.89411 -0.00013 0.00250 -0.00703 -0.00453 1.88958 A13 1.95351 0.00006 -0.00057 0.00034 -0.00010 1.95341 A14 2.19761 -0.00005 0.00115 -0.00128 -0.00000 2.19761 A15 2.13197 -0.00000 -0.00045 0.00042 0.00010 2.13206 A16 1.86574 -0.00024 0.00029 -0.00439 -0.00410 1.86164 A17 1.97641 0.00010 0.00012 0.00032 0.00034 1.97675 A18 2.13715 -0.00008 -0.00013 -0.00203 -0.00226 2.13489 A19 2.16944 -0.00001 -0.00008 0.00224 0.00205 2.17150 A20 2.26144 -0.00022 0.00254 -0.00145 0.00077 2.26222 A21 2.01520 0.00075 -0.00460 0.01186 0.00694 2.02214 A22 2.00626 -0.00053 0.00240 -0.01028 -0.00819 1.99807 A23 2.15150 0.00045 -0.00167 0.00699 0.00531 2.15681 A24 2.04538 -0.00011 0.00158 -0.00343 -0.00186 2.04352 A25 2.08629 -0.00034 0.00014 -0.00359 -0.00346 2.08283 A26 2.08141 0.00023 -0.00059 0.00278 0.00218 2.08359 A27 2.08704 0.00019 -0.00286 0.00503 0.00216 2.08920 A28 2.11466 -0.00042 0.00344 -0.00770 -0.00427 2.11039 A29 2.11756 -0.00005 0.00047 -0.00092 -0.00045 2.11711 A30 2.07237 0.00014 -0.00040 0.00226 0.00185 2.07422 A31 2.09325 -0.00009 -0.00006 -0.00134 -0.00140 2.09185 A32 2.07998 0.00000 0.00001 -0.00011 -0.00010 2.07988 A33 2.10245 0.00002 0.00006 0.00035 0.00041 2.10287 A34 2.10075 -0.00002 -0.00007 -0.00023 -0.00031 2.10044 A35 2.09861 -0.00007 0.00035 -0.00081 -0.00047 2.09815 A36 2.09986 -0.00001 -0.00038 -0.00015 -0.00053 2.09933 A37 2.08470 0.00008 0.00003 0.00097 0.00101 2.08571 A38 2.10250 0.00023 -0.00037 0.00268 0.00231 2.10481 A39 2.08851 0.00001 -0.00044 0.00062 0.00019 2.08870 A40 2.09217 -0.00024 0.00080 -0.00329 -0.00249 2.08967 D1 3.10696 -0.00012 -0.00836 -0.00470 -0.01306 3.09390 D2 0.99386 -0.00017 -0.00790 -0.00734 -0.01525 0.97861 D3 -1.08662 -0.00009 -0.00925 -0.00264 -0.01189 -1.09851 D4 1.00061 0.00004 -0.00520 -0.00194 -0.00713 0.99348 D5 -1.11249 -0.00001 -0.00474 -0.00458 -0.00933 -1.12182 D6 3.09021 0.00007 -0.00609 0.00012 -0.00597 3.08425 D7 -1.05564 0.00008 -0.00596 -0.00093 -0.00690 -1.06254 D8 3.11444 0.00003 -0.00551 -0.00357 -0.00909 3.10535 D9 1.03396 0.00011 -0.00686 0.00113 -0.00573 1.02823 D10 3.03854 -0.00028 -0.02288 -0.03652 -0.05938 2.97916 D11 -0.12306 0.00009 -0.02030 -0.00832 -0.02864 -0.15170 D12 -1.12175 -0.00028 -0.02667 -0.03717 -0.06382 -1.18557 D13 1.99983 0.00009 -0.02409 -0.00897 -0.03308 1.96675 D14 0.90686 -0.00024 -0.02491 -0.03687 -0.06177 0.84510 D15 -2.25474 0.00014 -0.02233 -0.00867 -0.03103 -2.28577 D16 -1.31707 0.00009 -0.01445 0.02873 0.01428 -1.30280 D17 1.80942 -0.00001 0.02376 -0.00983 0.01393 1.82336 D18 0.79140 0.00022 -0.01707 0.03444 0.01736 0.80876 D19 -2.36529 0.00012 0.02114 -0.00412 0.01702 -2.34827 D20 2.85298 -0.00006 -0.01293 0.02387 0.01094 2.86392 D21 -0.30371 -0.00016 0.02528 -0.01469 0.01060 -0.29311 D22 3.12267 -0.00003 0.01786 -0.01630 0.00154 3.12421 D23 -0.00448 0.00007 -0.01875 0.02060 0.00186 -0.00261 D24 -3.13196 -0.00004 0.02378 -0.01940 0.00433 -3.12763 D25 -0.01751 -0.00010 0.00029 -0.01355 -0.01315 -0.03067 D26 0.03008 -0.00042 0.02116 -0.04815 -0.02710 0.00298 D27 -3.13866 -0.00048 -0.00233 -0.04229 -0.04458 3.09994 D28 -0.12763 0.00021 0.02099 0.01661 0.03753 -0.09010 D29 3.02165 0.00024 0.01741 0.02090 0.03826 3.05991 D30 3.04100 0.00026 0.04407 0.01050 0.05463 3.09562 D31 -0.09291 0.00028 0.04050 0.01479 0.05535 -0.03756 D32 -3.13184 -0.00003 -0.00348 -0.00036 -0.00382 -3.13566 D33 0.02269 -0.00017 -0.00273 -0.01093 -0.01367 0.00902 D34 0.00189 -0.00006 0.00018 -0.00474 -0.00455 -0.00266 D35 -3.12676 -0.00019 0.00094 -0.01532 -0.01441 -3.14117 D36 3.12821 0.00007 0.00346 0.00330 0.00678 3.13499 D37 -0.01653 0.00009 0.00213 0.00474 0.00688 -0.00965 D38 -0.00600 0.00009 0.00006 0.00738 0.00743 0.00143 D39 3.13245 0.00011 -0.00127 0.00882 0.00753 3.13998 D40 0.00294 -0.00001 0.00049 -0.00071 -0.00021 0.00273 D41 -3.14008 -0.00002 -0.00053 -0.00090 -0.00142 -3.14150 D42 3.13138 0.00014 -0.00030 0.01014 0.00982 3.14120 D43 -0.01164 0.00013 -0.00132 0.00995 0.00861 -0.00303 D44 -0.00368 0.00004 -0.00139 0.00357 0.00217 -0.00150 D45 3.14061 -0.00001 -0.00098 -0.00058 -0.00156 3.13905 D46 3.13936 0.00005 -0.00036 0.00376 0.00339 -3.14043 D47 0.00046 -0.00000 0.00005 -0.00039 -0.00034 0.00012 D48 -0.00047 0.00000 0.00162 -0.00092 0.00069 0.00022 D49 -3.13762 -0.00005 0.00103 -0.00445 -0.00342 -3.14104 D50 3.13844 0.00005 0.00121 0.00322 0.00442 -3.14033 D51 0.00128 -0.00000 0.00062 -0.00031 0.00031 0.00159 D52 0.00529 -0.00007 -0.00097 -0.00453 -0.00550 -0.00021 D53 -3.13315 -0.00008 0.00036 -0.00597 -0.00561 -3.13875 D54 -3.14070 -0.00001 -0.00040 -0.00104 -0.00143 3.14106 D55 0.00405 -0.00003 0.00094 -0.00248 -0.00154 0.00251 Item Value Threshold Converged? Maximum Force 0.000760 0.000450 NO RMS Force 0.000241 0.000300 YES Maximum Displacement 0.117327 0.001800 NO RMS Displacement 0.022934 0.001200 NO Predicted change in Energy=-8.771812D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004972 -0.069308 0.025754 2 6 0 -0.001688 0.002099 1.556862 3 6 0 1.399283 0.112794 2.102446 4 8 0 2.065958 -1.069152 2.032105 5 1 0 2.955503 -0.908324 2.384968 6 8 0 1.909759 1.111547 2.540848 7 1 0 -0.482195 -0.891500 1.957465 8 1 0 -0.562913 0.871787 1.894519 9 6 0 -1.406619 -0.249364 -0.534974 10 7 0 -1.469031 -0.115015 -1.900236 11 6 0 -2.583934 -0.197145 -2.763090 12 6 0 -3.867360 -0.548116 -2.336157 13 6 0 -4.901507 -0.608937 -3.262920 14 6 0 -4.683975 -0.330819 -4.606120 15 6 0 -3.405514 0.016622 -5.027752 16 6 0 -2.364394 0.083043 -4.115672 17 1 0 -1.369177 0.357903 -4.453277 18 1 0 -3.215493 0.237847 -6.071866 19 1 0 -5.499432 -0.384546 -5.317725 20 1 0 -5.893936 -0.882102 -2.922116 21 1 0 -4.043369 -0.764995 -1.294414 22 1 0 -0.599499 0.109851 -2.360670 23 8 0 -2.365280 -0.476513 0.177867 24 1 0 0.618968 -0.911872 -0.309270 25 1 0 0.451410 0.838504 -0.393375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532787 0.000000 3 C 2.507971 1.507527 0.000000 4 O 3.045127 2.376677 1.358823 0.000000 5 H 3.869815 3.203062 1.882636 0.970396 0.000000 6 O 3.368729 2.419243 1.204279 2.244698 2.279859 7 H 2.155189 1.090820 2.137659 2.555428 3.464218 8 H 2.168049 1.088735 2.114124 3.270648 3.973485 9 C 1.529518 2.532358 3.867846 4.395536 5.290406 10 N 2.425739 3.757437 4.929563 5.373066 6.210380 11 C 3.807417 5.036831 6.295675 6.736155 7.595633 12 C 4.561013 5.513778 6.919215 7.386302 8.304832 13 C 5.931282 6.900136 8.307106 8.763256 9.680954 14 C 6.596125 7.747063 9.066845 9.495934 10.371617 15 C 6.097271 7.412380 8.598549 8.997638 9.811548 16 C 4.773731 6.145451 7.268504 7.664903 8.458276 17 H 4.704520 6.174009 7.120531 7.476417 8.189492 18 H 6.902659 8.281401 9.387821 9.760959 10.531521 19 H 7.677930 8.811051 10.143893 10.569949 11.449530 20 H 6.644372 7.453967 8.912188 9.377590 10.318836 21 H 4.314613 5.005336 6.475464 6.962910 7.908388 22 H 2.468299 3.964346 4.890250 5.271734 6.016295 23 O 2.409782 2.777996 4.268867 4.839968 5.776546 24 H 1.095055 2.168641 2.734083 2.756910 3.566276 25 H 1.095034 2.169861 2.766631 3.482653 4.128084 6 7 8 9 10 6 O 0.000000 7 H 3.173952 0.000000 8 H 2.566970 1.766255 0.000000 9 C 4.723465 2.734804 2.805575 0.000000 10 N 5.713485 4.056924 4.024300 1.373276 0.000000 11 C 7.073733 5.213739 5.188493 2.520575 1.412186 12 C 7.740463 5.478362 5.552847 3.064109 2.475800 13 C 9.112471 6.845625 6.900370 4.448058 3.725957 14 C 9.830407 7.813448 7.790232 5.227038 4.207641 15 C 9.313146 7.626516 7.531900 4.924569 3.680849 16 C 7.977184 6.432372 6.323752 3.721455 2.397719 17 H 7.761262 6.591310 6.419396 3.965259 2.598392 18 H 10.060338 8.556664 8.420293 5.845218 4.536203 19 H 10.903741 8.852009 8.829725 6.296356 5.291125 20 H 9.732228 7.286792 7.395667 5.121993 4.605696 21 H 7.326007 4.824177 4.996190 2.791966 2.723363 22 H 5.596843 4.434271 4.323022 2.028212 1.009282 23 O 5.136299 2.623965 2.830783 1.216046 2.291823 24 H 3.726062 2.520132 3.071639 2.143096 2.743337 25 H 3.288009 3.064471 2.502882 2.157726 2.620672 11 12 13 14 15 11 C 0.000000 12 C 1.397368 0.000000 13 C 2.406355 1.389981 0.000000 14 C 2.797285 2.422150 1.388832 0.000000 15 C 2.418550 2.788712 2.396654 1.390306 0.000000 16 C 1.398635 2.413284 2.764591 2.406715 1.385724 17 H 2.154169 3.397645 3.850855 3.389039 2.143166 18 H 3.396481 3.872749 3.383764 2.151332 1.084076 19 H 3.880903 3.402964 2.151765 1.083623 2.151630 20 H 3.383869 2.135861 1.084289 2.145644 3.381368 21 H 2.146955 1.078538 2.153084 3.400923 3.867246 22 H 2.047967 3.333532 4.453984 4.681792 3.872433 23 O 2.962277 2.929452 4.276563 5.318280 5.331391 24 H 4.097639 4.936368 6.268290 6.849945 6.270776 25 H 3.987659 4.934460 6.243644 6.744384 6.085129 16 17 18 19 20 16 C 0.000000 17 H 1.086270 0.000000 18 H 2.138932 2.458277 0.000000 19 H 3.389990 4.284566 2.484447 0.000000 20 H 3.848863 4.935130 4.283604 2.478334 0.000000 21 H 3.390814 4.288429 4.951274 4.295567 2.467331 22 H 2.489097 2.243421 4.542332 5.744383 5.415741 23 O 4.329847 4.809986 6.347624 6.327156 4.714425 24 H 4.937509 4.768421 7.016584 7.924488 7.017533 25 H 4.728104 4.475301 6.786179 7.820332 7.044035 21 22 23 24 25 21 H 0.000000 22 H 3.709784 0.000000 23 O 2.250959 3.147375 0.000000 24 H 4.767543 2.595539 3.054926 0.000000 25 H 4.856554 2.346400 3.160590 1.760388 0.000000 Stoichiometry C10H11NO3 Framework group C1[X(C10H11NO3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.750908 -0.369292 0.040024 2 6 0 2.894706 0.619402 -0.212254 3 6 0 4.234839 -0.065719 -0.126861 4 8 0 4.583424 -0.340051 1.157518 5 1 0 5.442258 -0.790445 1.122630 6 8 0 4.935220 -0.366283 -1.059286 7 1 0 2.845623 1.423052 0.523698 8 1 0 2.805338 1.059177 -1.204200 9 6 0 0.390038 0.328660 0.022145 10 7 0 -0.668375 -0.546144 0.041293 11 6 0 -2.055446 -0.281991 0.018301 12 6 0 -2.598165 1.004482 0.073795 13 6 0 -3.978835 1.163676 0.052455 14 6 0 -4.830374 0.068904 -0.019729 15 6 0 -4.287098 -1.209740 -0.073321 16 6 0 -2.912604 -1.384792 -0.054422 17 1 0 -2.496565 -2.387229 -0.099317 18 1 0 -4.934993 -2.077027 -0.130491 19 1 0 -5.904923 0.208197 -0.033201 20 1 0 -4.390576 2.165809 0.095830 21 1 0 -1.942614 1.859107 0.129586 22 1 0 -0.429221 -1.526671 0.036581 23 8 0 0.280645 1.539135 -0.017230 24 1 0 1.878133 -0.851532 1.014910 25 1 0 1.764046 -1.163370 -0.713878 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5899064 0.2298893 0.2193911 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 472 symmetry adapted cartesian basis functions of A symmetry. There are 444 symmetry adapted basis functions of A symmetry. 444 basis functions, 676 primitive gaussians, 472 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 812.0643044785 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 444 RedAO= T EigKep= 1.31D-06 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122261/Gau-1318114.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999981 0.006084 -0.000150 -0.000070 Ang= 0.70 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. SCF Done: E(RB3LYP) = -668.361974913 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0039 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 0.000533208 -0.001118680 -0.000024514 2 6 -0.000309043 0.000352392 0.000054034 3 6 -0.000400021 -0.000331032 -0.000089114 4 8 0.000335539 0.000393637 0.000148851 5 1 0.000003118 -0.000262180 -0.000069202 6 8 0.000063665 0.000046216 0.000080047 7 1 0.000170228 0.000222543 -0.000170284 8 1 0.000246772 -0.000314947 -0.000205952 9 6 0.000005110 0.003442364 0.000062166 10 7 -0.000189401 -0.000209693 -0.000020675 11 6 0.000037248 -0.000585749 0.000287087 12 6 0.000464223 -0.000101126 0.001609502 13 6 -0.001203298 -0.000461147 0.000271523 14 6 -0.001159704 -0.000074244 -0.001020375 15 6 0.000287996 0.000211476 -0.001307328 16 6 0.001383864 0.000531290 -0.000344114 17 1 -0.000385782 -0.000179963 0.000117859 18 1 0.000011832 -0.000076305 0.000425549 19 1 0.000310803 0.000086799 0.000336832 20 1 0.000434730 0.000134973 -0.000007450 21 1 0.000110766 0.000168549 -0.000124515 22 1 -0.000078163 -0.000191614 0.000426171 23 8 -0.000487586 -0.001578848 -0.000580449 24 1 -0.000061996 0.000346869 0.000166063 25 1 -0.000124108 -0.000451578 -0.000021714 ------------------------------------------------------------------- Cartesian Forces: Max 0.003442364 RMS 0.000639839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001138571 RMS 0.000369213 Search for a local minimum. Step number 7 out of a maximum of 130 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 2 3 4 5 6 7 DE= -4.27D-05 DEPred=-8.77D-05 R= 4.87D-01 Trust test= 4.87D-01 RLast= 1.72D-01 DXMaxT set to 3.07D-01 ITU= 0 1 0 -1 1 1 0 Eigenvalues --- 0.00113 0.00292 0.00532 0.00778 0.01722 Eigenvalues --- 0.01872 0.02410 0.02445 0.02760 0.02824 Eigenvalues --- 0.02840 0.02843 0.02847 0.02865 0.02867 Eigenvalues --- 0.02869 0.03379 0.04205 0.04219 0.04809 Eigenvalues --- 0.05316 0.05341 0.09097 0.09226 0.12650 Eigenvalues --- 0.12790 0.14803 0.15996 0.16000 0.16000 Eigenvalues --- 0.16001 0.16046 0.16165 0.21870 0.21978 Eigenvalues --- 0.22012 0.22177 0.22398 0.23790 0.24849 Eigenvalues --- 0.24999 0.25005 0.25203 0.28824 0.29317 Eigenvalues --- 0.30614 0.31869 0.31986 0.32051 0.32112 Eigenvalues --- 0.32727 0.33205 0.33230 0.33249 0.34153 Eigenvalues --- 0.34790 0.42840 0.44651 0.49932 0.50370 Eigenvalues --- 0.50539 0.53256 0.55547 0.56530 0.56599 Eigenvalues --- 0.56889 0.62144 1.00877 1.01563 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-1.89168394D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.05001 1.25924 -0.60074 -0.39652 -0.31199 Iteration 1 RMS(Cart)= 0.01582965 RMS(Int)= 0.00023633 Iteration 2 RMS(Cart)= 0.00031699 RMS(Int)= 0.00007471 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007471 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89655 -0.00025 0.00136 -0.00117 0.00019 2.89674 R2 2.89037 0.00024 0.00067 -0.00017 0.00049 2.89086 R3 2.06935 -0.00035 0.00223 -0.00284 -0.00062 2.06874 R4 2.06931 -0.00042 0.00111 -0.00199 -0.00088 2.06843 R5 2.84881 0.00002 0.00078 -0.00100 -0.00022 2.84859 R6 2.06135 -0.00032 0.00136 -0.00204 -0.00068 2.06067 R7 2.05741 -0.00044 0.00214 -0.00276 -0.00063 2.05678 R8 2.56780 0.00005 0.00052 0.00003 0.00055 2.56835 R9 2.27576 0.00009 -0.00030 0.00005 -0.00025 2.27551 R10 1.83378 -0.00007 0.00035 -0.00052 -0.00017 1.83362 R11 2.59512 -0.00072 0.00105 -0.00158 -0.00053 2.59459 R12 2.29799 0.00034 -0.00052 0.00069 0.00017 2.29816 R13 2.66864 -0.00036 -0.00126 -0.00115 -0.00241 2.66623 R14 1.90727 -0.00030 0.00069 -0.00090 -0.00021 1.90706 R15 2.64064 0.00021 -0.00047 0.00127 0.00080 2.64144 R16 2.64304 0.00079 -0.00149 0.00211 0.00063 2.64367 R17 2.62668 0.00096 -0.00259 0.00282 0.00023 2.62691 R18 2.03814 -0.00017 0.00175 -0.00209 -0.00035 2.03780 R19 2.62451 0.00111 -0.00260 0.00326 0.00066 2.62518 R20 2.04901 -0.00043 0.00205 -0.00273 -0.00068 2.04833 R21 2.62730 0.00114 -0.00279 0.00355 0.00075 2.62805 R22 2.04775 -0.00046 0.00212 -0.00293 -0.00081 2.04694 R23 2.61864 0.00090 -0.00230 0.00258 0.00028 2.61892 R24 2.04861 -0.00042 0.00212 -0.00284 -0.00072 2.04789 R25 2.05275 -0.00044 0.00196 -0.00257 -0.00060 2.05215 A1 1.94731 -0.00002 0.00007 -0.00043 -0.00037 1.94693 A2 1.92185 -0.00004 -0.00327 0.00243 -0.00085 1.92100 A3 1.92355 0.00011 0.00012 0.00064 0.00075 1.92430 A4 1.89097 0.00012 -0.00124 -0.00069 -0.00195 1.88902 A5 1.91085 -0.00008 0.00262 -0.00019 0.00243 1.91327 A6 1.86730 -0.00009 0.00182 -0.00184 -0.00002 1.86728 A7 1.94002 0.00021 0.00056 0.00003 0.00058 1.94060 A8 1.90773 -0.00013 -0.00032 -0.00162 -0.00194 1.90579 A9 1.92757 -0.00006 0.00000 0.00078 0.00079 1.92835 A10 1.91411 -0.00005 0.00060 -0.00038 0.00021 1.91431 A11 1.88405 -0.00005 -0.00025 -0.00018 -0.00043 1.88362 A12 1.88958 0.00007 -0.00059 0.00142 0.00084 1.89042 A13 1.95341 0.00026 0.00007 0.00011 -0.00015 1.95325 A14 2.19761 -0.00008 0.00126 -0.00063 0.00030 2.19791 A15 2.13206 -0.00018 -0.00037 0.00053 -0.00017 2.13189 A16 1.86164 0.00048 -0.00243 0.00342 0.00099 1.86264 A17 1.97675 0.00035 0.00065 -0.00032 0.00036 1.97710 A18 2.13489 0.00073 -0.00209 0.00320 0.00114 2.13602 A19 2.17150 -0.00107 0.00127 -0.00285 -0.00155 2.16995 A20 2.26222 -0.00094 0.00296 -0.00330 -0.00068 2.26154 A21 2.02214 0.00015 0.00058 -0.00186 -0.00162 2.02053 A22 1.99807 0.00080 -0.00341 0.00566 0.00192 1.99999 A23 2.15681 -0.00102 0.00214 -0.00392 -0.00178 2.15502 A24 2.04352 0.00050 0.00024 0.00079 0.00101 2.04453 A25 2.08283 0.00053 -0.00235 0.00314 0.00079 2.08362 A26 2.08359 -0.00018 0.00105 -0.00166 -0.00062 2.08297 A27 2.08920 -0.00002 -0.00097 -0.00015 -0.00114 2.08806 A28 2.11039 0.00020 -0.00001 0.00180 0.00177 2.11215 A29 2.11711 0.00000 0.00010 0.00013 0.00023 2.11734 A30 2.07422 -0.00013 0.00100 -0.00155 -0.00056 2.07366 A31 2.09185 0.00013 -0.00110 0.00143 0.00033 2.09218 A32 2.07988 -0.00006 -0.00007 0.00009 0.00002 2.07990 A33 2.10287 -0.00000 0.00035 -0.00041 -0.00006 2.10281 A34 2.10044 0.00006 -0.00028 0.00032 0.00004 2.10048 A35 2.09815 -0.00006 -0.00003 0.00019 0.00015 2.09830 A36 2.09933 0.00012 -0.00084 0.00106 0.00022 2.09955 A37 2.08571 -0.00006 0.00088 -0.00125 -0.00037 2.08534 A38 2.10481 -0.00023 0.00133 -0.00188 -0.00056 2.10425 A39 2.08870 0.00012 -0.00045 0.00073 0.00028 2.08898 A40 2.08967 0.00011 -0.00088 0.00116 0.00028 2.08996 D1 3.09390 0.00003 -0.01201 0.00340 -0.00860 3.08530 D2 0.97861 0.00005 -0.01288 0.00493 -0.00795 0.97066 D3 -1.09851 0.00007 -0.01197 0.00371 -0.00825 -1.10676 D4 0.99348 -0.00008 -0.00825 0.00292 -0.00533 0.98815 D5 -1.12182 -0.00006 -0.00912 0.00445 -0.00467 -1.12649 D6 3.08425 -0.00004 -0.00820 0.00323 -0.00497 3.07928 D7 -1.06254 -0.00001 -0.00856 0.00332 -0.00524 -1.06778 D8 3.10535 0.00000 -0.00943 0.00485 -0.00459 3.10077 D9 1.02823 0.00003 -0.00852 0.00363 -0.00489 1.02335 D10 2.97916 0.00049 -0.01828 -0.00712 -0.02540 2.95376 D11 -0.15170 -0.00061 -0.04170 -0.00955 -0.05125 -0.20295 D12 -1.18557 0.00051 -0.02317 -0.00483 -0.02800 -1.21357 D13 1.96675 -0.00059 -0.04659 -0.00725 -0.05384 1.91291 D14 0.84510 0.00043 -0.02027 -0.00752 -0.02779 0.81731 D15 -2.28577 -0.00067 -0.04368 -0.00995 -0.05363 -2.33940 D16 -1.30280 0.00008 0.00951 0.00472 0.01424 -1.28856 D17 1.82336 0.00006 0.00773 0.00508 0.01281 1.83617 D18 0.80876 0.00002 0.00986 0.00246 0.01232 0.82108 D19 -2.34827 -0.00000 0.00808 0.00282 0.01089 -2.33738 D20 2.86392 0.00005 0.00933 0.00385 0.01319 2.87711 D21 -0.29311 0.00003 0.00755 0.00421 0.01176 -0.28135 D22 3.12421 -0.00001 -0.00038 -0.00037 -0.00074 3.12347 D23 -0.00261 0.00001 0.00132 -0.00069 0.00062 -0.00199 D24 -3.12763 -0.00074 -0.00069 -0.00905 -0.00977 -3.13739 D25 -0.03067 -0.00046 -0.02530 0.00566 -0.01962 -0.05029 D26 0.00298 0.00040 0.02322 -0.00652 0.01668 0.01966 D27 3.09994 0.00068 -0.00139 0.00819 0.00683 3.10676 D28 -0.09010 0.00030 0.03084 0.00365 0.03447 -0.05563 D29 3.05991 0.00024 0.02872 0.00271 0.03141 3.09131 D30 3.09562 0.00004 0.05502 -0.01073 0.04430 3.13993 D31 -0.03756 -0.00002 0.05289 -0.01167 0.04124 0.00368 D32 -3.13566 -0.00003 -0.00460 0.00109 -0.00349 -3.13915 D33 0.00902 0.00003 -0.00937 0.00496 -0.00442 0.00460 D34 -0.00266 0.00003 -0.00241 0.00205 -0.00036 -0.00302 D35 -3.14117 0.00008 -0.00718 0.00591 -0.00128 3.14073 D36 3.13499 0.00001 0.00636 -0.00244 0.00392 3.13891 D37 -0.00965 0.00006 0.00473 -0.00001 0.00472 -0.00493 D38 0.00143 -0.00003 0.00431 -0.00331 0.00100 0.00243 D39 3.13998 0.00001 0.00268 -0.00088 0.00179 -3.14141 D40 0.00273 -0.00003 0.00048 -0.00101 -0.00051 0.00222 D41 -3.14150 0.00004 -0.00164 0.00210 0.00047 -3.14103 D42 3.14120 -0.00008 0.00535 -0.00492 0.00042 -3.14157 D43 -0.00303 -0.00002 0.00323 -0.00181 0.00140 -0.00163 D44 -0.00150 0.00002 -0.00041 0.00116 0.00075 -0.00075 D45 3.13905 0.00005 -0.00215 0.00276 0.00061 3.13966 D46 -3.14043 -0.00004 0.00173 -0.00198 -0.00025 -3.14068 D47 0.00012 -0.00001 -0.00000 -0.00038 -0.00039 -0.00026 D48 0.00022 -0.00003 0.00229 -0.00239 -0.00010 0.00012 D49 -3.14104 -0.00000 -0.00084 0.00028 -0.00056 3.14158 D50 -3.14033 -0.00006 0.00403 -0.00399 0.00004 -3.14030 D51 0.00159 -0.00003 0.00090 -0.00132 -0.00042 0.00117 D52 -0.00021 0.00003 -0.00426 0.00350 -0.00077 -0.00098 D53 -3.13875 -0.00002 -0.00263 0.00107 -0.00156 -3.14032 D54 3.14106 0.00001 -0.00116 0.00085 -0.00031 3.14074 D55 0.00251 -0.00004 0.00047 -0.00158 -0.00111 0.00140 Item Value Threshold Converged? Maximum Force 0.001139 0.000450 NO RMS Force 0.000369 0.000300 NO Maximum Displacement 0.110763 0.001800 NO RMS Displacement 0.015796 0.001200 NO Predicted change in Energy=-8.091032D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006682 -0.072249 0.024290 2 6 0 -0.004033 0.007779 1.555051 3 6 0 1.395581 0.112472 2.104963 4 8 0 2.060903 -1.070101 2.027139 5 1 0 2.950159 -0.914041 2.382620 6 8 0 1.906935 1.107204 2.551048 7 1 0 -0.491066 -0.881174 1.957121 8 1 0 -0.560574 0.882287 1.886893 9 6 0 -1.403544 -0.258477 -0.538564 10 7 0 -1.469275 -0.100763 -1.900887 11 6 0 -2.582065 -0.190913 -2.763578 12 6 0 -3.865521 -0.538506 -2.332602 13 6 0 -4.900475 -0.604342 -3.258301 14 6 0 -4.684101 -0.334102 -4.603657 15 6 0 -3.405392 0.009668 -5.028847 16 6 0 -2.362952 0.080416 -4.118377 17 1 0 -1.367772 0.350772 -4.458688 18 1 0 -3.216052 0.224149 -6.074097 19 1 0 -5.500100 -0.391176 -5.313726 20 1 0 -5.892402 -0.874218 -2.914571 21 1 0 -4.038878 -0.749270 -1.289350 22 1 0 -0.606184 0.159392 -2.354561 23 8 0 -2.355019 -0.535126 0.166522 24 1 0 0.620598 -0.917350 -0.303341 25 1 0 0.455083 0.831958 -0.399298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532890 0.000000 3 C 2.508458 1.507409 0.000000 4 O 3.037587 2.376689 1.359113 0.000000 5 H 3.864504 3.203416 1.883490 0.970308 0.000000 6 O 3.374400 2.419204 1.204146 2.244737 2.280815 7 H 2.153590 1.090458 2.137434 2.559911 3.467587 8 H 2.168458 1.088403 2.113459 3.271640 3.974643 9 C 1.529779 2.532340 3.867937 4.386793 5.283730 10 N 2.426019 3.755293 4.929473 5.369466 6.208160 11 C 3.806298 5.033517 6.294156 6.729123 7.590242 12 C 4.557005 5.506665 6.913389 7.376478 8.296254 13 C 5.927792 6.893344 8.301731 8.752919 9.672040 14 C 6.594688 7.742713 9.064631 9.487056 10.364667 15 C 6.097799 7.410598 8.599485 8.990730 9.806942 16 C 4.774952 6.144718 7.270320 7.659083 8.454647 17 H 4.707989 6.175961 7.125617 7.472660 8.188271 18 H 6.903925 8.280566 9.390242 9.754555 10.527758 19 H 7.675987 8.806022 10.141056 10.560208 11.441766 20 H 6.639220 7.445020 8.904154 9.365571 10.307895 21 H 4.307036 4.994368 6.465083 6.950493 7.896654 22 H 2.467426 3.958616 4.888416 5.274874 6.020026 23 O 2.410834 2.783863 4.271292 4.821666 5.761908 24 H 1.094728 2.167867 2.731493 2.743893 3.555454 25 H 1.094568 2.170148 2.770112 3.476216 4.124680 6 7 8 9 10 6 O 0.000000 7 H 3.171247 0.000000 8 H 2.565208 1.766227 0.000000 9 C 4.729699 2.729251 2.809765 0.000000 10 N 5.716442 4.055880 4.017388 1.372997 0.000000 11 C 7.076827 5.209006 5.183153 2.518763 1.410909 12 C 7.738194 5.468646 5.544859 3.059137 2.473861 13 C 9.111463 6.835214 6.893318 4.443548 3.724150 14 C 9.834069 7.805424 7.785263 5.224247 4.206485 15 C 9.320955 7.621722 7.528739 4.923611 3.680336 16 C 7.985453 6.429642 6.320984 3.721609 2.397654 17 H 7.773821 6.591579 6.418760 3.967346 2.599333 18 H 10.070645 8.552645 8.417961 5.844676 4.535689 19 H 10.907061 8.842835 8.824372 6.292977 5.289552 20 H 9.727727 7.273778 7.386998 5.116091 4.603242 21 H 7.317639 4.810815 4.984886 2.783800 2.719816 22 H 5.592773 4.436962 4.302858 2.026880 1.009171 23 O 5.152424 2.607741 2.861603 1.216136 2.290720 24 H 3.728407 2.519284 3.070991 2.141633 2.754367 25 H 3.299724 3.063125 2.502152 2.159383 2.613024 11 12 13 14 15 11 C 0.000000 12 C 1.397791 0.000000 13 C 2.406387 1.390102 0.000000 14 C 2.797311 2.422715 1.389183 0.000000 15 C 2.418583 2.789615 2.397314 1.390705 0.000000 16 C 1.398968 2.414492 2.765438 2.407292 1.385872 17 H 2.154374 3.398501 3.851385 3.389411 2.143205 18 H 3.396137 3.873272 3.384137 2.151512 1.083696 19 H 3.880501 3.403037 2.151688 1.083194 2.151658 20 H 3.383494 2.135330 1.083929 2.145864 3.381810 21 H 2.146489 1.078355 2.154095 3.401957 3.867962 22 H 2.047954 3.333290 4.454320 4.683095 3.874247 23 O 2.958973 2.920145 4.267733 5.312216 5.328409 24 H 4.103356 4.938288 6.269929 6.853665 6.276812 25 H 3.982506 4.927824 6.238498 6.741479 6.083761 16 17 18 19 20 16 C 0.000000 17 H 1.085950 0.000000 18 H 2.138522 2.457991 0.000000 19 H 3.390126 4.284590 2.484685 0.000000 20 H 3.849350 4.935299 4.283907 2.478544 0.000000 21 H 3.391239 4.288310 4.951605 4.296395 2.468300 22 H 2.490686 2.245884 4.544288 5.745450 5.415354 23 O 4.328893 4.811657 6.345329 6.320235 4.703317 24 H 4.944857 4.777935 7.023142 7.927406 7.017089 25 H 4.726276 4.475822 6.786015 7.817408 7.037627 21 22 23 24 25 21 H 0.000000 22 H 3.707254 0.000000 23 O 2.236247 3.145893 0.000000 24 H 4.765625 2.621426 3.036637 0.000000 25 H 4.846458 2.324152 3.175807 1.759738 0.000000 Stoichiometry C10H11NO3 Framework group C1[X(C10H11NO3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.750809 -0.371572 0.042618 2 6 0 2.892381 0.615322 -0.226830 3 6 0 4.234344 -0.064564 -0.131052 4 8 0 4.576438 -0.332509 1.156724 5 1 0 5.436666 -0.780582 1.129613 6 8 0 4.940673 -0.367647 -1.057986 7 1 0 2.840691 1.429512 0.496717 8 1 0 2.802010 1.038911 -1.225343 9 6 0 0.389361 0.325853 0.025838 10 7 0 -0.668657 -0.549196 0.028368 11 6 0 -2.054360 -0.284222 0.011611 12 6 0 -2.593357 1.004802 0.053060 13 6 0 -3.973865 1.166861 0.035204 14 6 0 -4.828565 0.073139 -0.020387 15 6 0 -4.288510 -1.207818 -0.059730 16 6 0 -2.914279 -1.386324 -0.043351 17 1 0 -2.500911 -2.390006 -0.075544 18 1 0 -4.938341 -2.073970 -0.103293 19 1 0 -5.902374 0.214961 -0.031883 20 1 0 -4.382503 2.170304 0.067124 21 1 0 -1.934311 1.857233 0.096286 22 1 0 -0.427961 -1.528677 -0.004945 23 8 0 0.277792 1.536859 0.027311 24 1 0 1.883322 -0.840600 1.022864 25 1 0 1.761329 -1.175191 -0.700460 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5918405 0.2300376 0.2195287 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 472 symmetry adapted cartesian basis functions of A symmetry. There are 444 symmetry adapted basis functions of A symmetry. 444 basis functions, 676 primitive gaussians, 472 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 812.2228258497 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 444 RedAO= T EigKep= 1.26D-06 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122261/Gau-1318114.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 0.001260 0.000084 0.000071 Ang= 0.14 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. SCF Done: E(RB3LYP) = -668.362056596 A.U. after 10 cycles NFock= 10 Conv=0.86D-08 -V/T= 2.0039 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 -0.000013195 -0.000232849 0.000239701 2 6 -0.000026074 0.000298888 -0.000154211 3 6 -0.000142155 -0.000546278 -0.000309258 4 8 0.000105426 0.000404691 0.000146662 5 1 0.000005253 -0.000162440 -0.000031578 6 8 0.000056949 0.000195814 0.000239731 7 1 0.000031887 0.000046260 -0.000025887 8 1 0.000099940 -0.000114264 -0.000077605 9 6 0.000402991 0.000293716 -0.000331770 10 7 0.000463312 0.000986165 0.000480768 11 6 -0.000653754 -0.000667923 -0.000080319 12 6 0.000602270 -0.000016230 0.000971130 13 6 -0.000878064 -0.000323719 0.000113262 14 6 -0.000696022 -0.000069736 -0.000640822 15 6 0.000106148 0.000109081 -0.000883110 16 6 0.000932059 0.000405693 -0.000070931 17 1 -0.000204852 -0.000106443 0.000072364 18 1 0.000011607 -0.000032690 0.000170289 19 1 0.000108206 0.000066331 0.000142763 20 1 0.000186104 0.000062709 -0.000000144 21 1 -0.000047963 0.000091761 -0.000163394 22 1 -0.000063478 -0.000262733 0.000169285 23 8 -0.000294323 -0.000335283 0.000026900 24 1 -0.000164517 0.000127008 0.000048644 25 1 0.000072242 -0.000217529 -0.000052470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000986165 RMS 0.000350092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000853302 RMS 0.000200370 Search for a local minimum. Step number 8 out of a maximum of 130 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 3 4 5 6 7 8 DE= -8.17D-05 DEPred=-8.09D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 5.1602D-01 4.1008D-01 Trust test= 1.01D+00 RLast= 1.37D-01 DXMaxT set to 4.10D-01 ITU= 1 0 1 0 -1 1 1 0 Eigenvalues --- 0.00096 0.00290 0.00531 0.00966 0.01698 Eigenvalues --- 0.01881 0.02411 0.02445 0.02789 0.02825 Eigenvalues --- 0.02843 0.02843 0.02853 0.02866 0.02868 Eigenvalues --- 0.02880 0.03648 0.04207 0.04474 0.04820 Eigenvalues --- 0.05297 0.05337 0.09087 0.09243 0.12646 Eigenvalues --- 0.12846 0.14594 0.15999 0.16000 0.16000 Eigenvalues --- 0.16011 0.16057 0.16207 0.21803 0.21971 Eigenvalues --- 0.22011 0.22106 0.22438 0.23751 0.24844 Eigenvalues --- 0.25001 0.25028 0.25226 0.28834 0.29316 Eigenvalues --- 0.30647 0.31917 0.31997 0.32053 0.32206 Eigenvalues --- 0.32743 0.33199 0.33228 0.33247 0.33990 Eigenvalues --- 0.35141 0.43325 0.44633 0.50251 0.50491 Eigenvalues --- 0.50687 0.53295 0.55526 0.56588 0.56675 Eigenvalues --- 0.56912 0.62817 1.00890 1.01710 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 RFO step: Lambda=-6.91922053D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.81052 0.38798 1.40859 -0.75310 -0.50563 RFO-DIIS coefs: -0.34836 Iteration 1 RMS(Cart)= 0.01668470 RMS(Int)= 0.00024269 Iteration 2 RMS(Cart)= 0.00030551 RMS(Int)= 0.00009936 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00009936 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89674 -0.00021 0.00146 -0.00125 0.00021 2.89695 R2 2.89086 0.00001 0.00038 -0.00027 0.00010 2.89097 R3 2.06874 -0.00020 0.00317 -0.00302 0.00015 2.06889 R4 2.06843 -0.00013 0.00175 -0.00201 -0.00026 2.06818 R5 2.84859 0.00003 0.00091 -0.00102 -0.00011 2.84848 R6 2.06067 -0.00006 0.00209 -0.00206 0.00002 2.06069 R7 2.05678 -0.00017 0.00315 -0.00288 0.00027 2.05706 R8 2.56835 -0.00016 0.00030 -0.00005 0.00025 2.56861 R9 2.27551 0.00027 -0.00018 0.00008 -0.00009 2.27541 R10 1.83362 -0.00003 0.00062 -0.00057 0.00005 1.83367 R11 2.59459 -0.00025 0.00129 -0.00152 -0.00023 2.59435 R12 2.29816 0.00032 -0.00085 0.00077 -0.00008 2.29809 R13 2.66623 0.00068 -0.00025 -0.00080 -0.00104 2.66519 R14 1.90706 -0.00020 0.00096 -0.00095 0.00001 1.90707 R15 2.64144 0.00012 -0.00124 0.00134 0.00010 2.64155 R16 2.64367 0.00055 -0.00241 0.00225 -0.00016 2.64350 R17 2.62691 0.00085 -0.00373 0.00311 -0.00061 2.62630 R18 2.03780 -0.00017 0.00242 -0.00227 0.00014 2.03794 R19 2.62518 0.00074 -0.00377 0.00348 -0.00030 2.62488 R20 2.04833 -0.00019 0.00289 -0.00284 0.00006 2.04839 R21 2.62805 0.00073 -0.00419 0.00379 -0.00040 2.62765 R22 2.04694 -0.00018 0.00309 -0.00305 0.00005 2.04699 R23 2.61892 0.00075 -0.00331 0.00282 -0.00050 2.61842 R24 2.04789 -0.00017 0.00300 -0.00295 0.00005 2.04794 R25 2.05215 -0.00024 0.00294 -0.00273 0.00021 2.05236 A1 1.94693 0.00001 0.00029 -0.00045 -0.00018 1.94676 A2 1.92100 0.00006 -0.00392 0.00270 -0.00123 1.91976 A3 1.92430 0.00001 -0.00030 0.00073 0.00042 1.92472 A4 1.88902 -0.00008 -0.00164 -0.00095 -0.00261 1.88640 A5 1.91327 0.00004 0.00338 -0.00018 0.00320 1.91648 A6 1.86728 -0.00005 0.00232 -0.00195 0.00038 1.86767 A7 1.94060 0.00029 0.00107 0.00009 0.00115 1.94176 A8 1.90579 -0.00012 0.00042 -0.00172 -0.00130 1.90449 A9 1.92835 -0.00005 0.00025 0.00075 0.00100 1.92936 A10 1.91431 -0.00008 0.00055 -0.00043 0.00011 1.91442 A11 1.88362 -0.00009 -0.00048 -0.00019 -0.00068 1.88293 A12 1.89042 0.00005 -0.00186 0.00156 -0.00030 1.89012 A13 1.95325 0.00022 0.00018 0.00016 -0.00008 1.95318 A14 2.19791 -0.00012 0.00139 -0.00070 0.00027 2.19819 A15 2.13189 -0.00010 -0.00038 0.00059 -0.00020 2.13169 A16 1.86264 0.00030 -0.00386 0.00365 -0.00022 1.86242 A17 1.97710 0.00019 0.00080 -0.00037 0.00036 1.97747 A18 2.13602 0.00008 -0.00314 0.00304 -0.00016 2.13587 A19 2.16995 -0.00027 0.00217 -0.00256 -0.00046 2.16949 A20 2.26154 -0.00022 0.00362 -0.00303 0.00013 2.26167 A21 2.02053 -0.00001 0.00262 -0.00215 0.00001 2.02054 A22 1.99999 0.00024 -0.00609 0.00592 -0.00063 1.99935 A23 2.15502 -0.00016 0.00397 -0.00377 0.00020 2.15522 A24 2.04453 -0.00004 -0.00034 0.00050 0.00015 2.04468 A25 2.08362 0.00020 -0.00360 0.00327 -0.00034 2.08328 A26 2.08297 -0.00004 0.00182 -0.00174 0.00007 2.08304 A27 2.08806 0.00008 -0.00035 -0.00003 -0.00041 2.08765 A28 2.11215 -0.00004 -0.00138 0.00176 0.00035 2.11250 A29 2.11734 0.00001 -0.00004 0.00015 0.00011 2.11745 A30 2.07366 -0.00007 0.00168 -0.00165 0.00003 2.07369 A31 2.09218 0.00006 -0.00164 0.00151 -0.00014 2.09205 A32 2.07990 -0.00008 -0.00011 0.00006 -0.00005 2.07984 A33 2.10281 0.00002 0.00051 -0.00043 0.00008 2.10288 A34 2.10048 0.00006 -0.00039 0.00037 -0.00003 2.10046 A35 2.09830 -0.00005 -0.00018 0.00020 0.00001 2.09831 A36 2.09955 0.00007 -0.00113 0.00112 -0.00001 2.09954 A37 2.08534 -0.00002 0.00132 -0.00132 0.00000 2.08534 A38 2.10425 -0.00003 0.00215 -0.00194 0.00020 2.10445 A39 2.08898 0.00001 -0.00054 0.00069 0.00015 2.08913 A40 2.08996 0.00002 -0.00161 0.00126 -0.00035 2.08961 D1 3.08530 -0.00005 -0.01429 0.00402 -0.01026 3.07504 D2 0.97066 -0.00005 -0.01591 0.00564 -0.01027 0.96039 D3 -1.10676 -0.00001 -0.01404 0.00433 -0.00970 -1.11646 D4 0.98815 0.00000 -0.00973 0.00370 -0.00604 0.98211 D5 -1.12649 -0.00000 -0.01136 0.00532 -0.00605 -1.13254 D6 3.07928 0.00004 -0.00949 0.00401 -0.00548 3.07380 D7 -1.06778 0.00002 -0.01001 0.00400 -0.00601 -1.07379 D8 3.10077 0.00002 -0.01163 0.00561 -0.00602 3.09475 D9 1.02335 0.00006 -0.00976 0.00431 -0.00545 1.01790 D10 2.95376 0.00001 -0.02394 -0.01263 -0.03659 2.91717 D11 -0.20295 -0.00018 -0.04410 -0.00515 -0.04923 -0.25218 D12 -1.21357 0.00004 -0.02977 -0.01018 -0.03996 -1.25352 D13 1.91291 -0.00015 -0.04993 -0.00269 -0.05260 1.86031 D14 0.81731 -0.00003 -0.02607 -0.01313 -0.03923 0.77808 D15 -2.33940 -0.00022 -0.04623 -0.00565 -0.05187 -2.39127 D16 -1.28856 0.00003 0.01124 0.00376 0.01500 -1.27356 D17 1.83617 0.00011 0.00791 0.00662 0.01453 1.85070 D18 0.82108 0.00001 0.01281 0.00138 0.01419 0.83527 D19 -2.33738 0.00009 0.00949 0.00424 0.01372 -2.32366 D20 2.87711 -0.00003 0.01059 0.00290 0.01350 2.89061 D21 -0.28135 0.00006 0.00726 0.00577 0.01303 -0.26832 D22 3.12347 0.00005 -0.00067 0.00082 0.00016 3.12363 D23 -0.00199 -0.00003 0.00251 -0.00190 0.00060 -0.00140 D24 -3.13739 -0.00036 -0.00111 -0.00571 -0.00687 3.13892 D25 -0.05029 -0.00005 -0.02978 0.01226 -0.01753 -0.06782 D26 0.01966 -0.00017 0.01946 -0.01343 0.00604 0.02570 D27 3.10676 0.00015 -0.00921 0.00454 -0.00461 3.10215 D28 -0.05563 0.00019 0.03490 0.00159 0.03648 -0.01914 D29 3.09131 0.00016 0.03335 0.00076 0.03410 3.12541 D30 3.13993 -0.00012 0.06301 -0.01601 0.04702 -3.09624 D31 0.00368 -0.00015 0.06147 -0.01684 0.04463 0.04831 D32 -3.13915 0.00001 -0.00523 0.00156 -0.00365 3.14038 D33 0.00460 0.00003 -0.01253 0.00591 -0.00662 -0.00202 D34 -0.00302 0.00003 -0.00362 0.00240 -0.00121 -0.00423 D35 3.14073 0.00005 -0.01092 0.00675 -0.00419 3.13655 D36 3.13891 -0.00001 0.00777 -0.00307 0.00470 -3.13957 D37 -0.00493 0.00003 0.00574 -0.00046 0.00528 0.00035 D38 0.00243 -0.00003 0.00627 -0.00385 0.00242 0.00485 D39 -3.14141 0.00001 0.00424 -0.00124 0.00300 -3.13841 D40 0.00222 -0.00002 0.00062 -0.00109 -0.00045 0.00176 D41 -3.14103 0.00002 -0.00229 0.00221 -0.00007 -3.14109 D42 -3.14157 -0.00004 0.00808 -0.00550 0.00256 -3.13901 D43 -0.00163 -0.00000 0.00517 -0.00220 0.00295 0.00132 D44 -0.00075 0.00001 -0.00019 0.00113 0.00094 0.00018 D45 3.13966 0.00004 -0.00292 0.00301 0.00008 3.13974 D46 -3.14068 -0.00003 0.00275 -0.00220 0.00055 -3.14013 D47 -0.00026 0.00000 0.00002 -0.00032 -0.00031 -0.00057 D48 0.00012 -0.00002 0.00281 -0.00254 0.00027 0.00039 D49 3.14158 -0.00000 -0.00155 0.00044 -0.00112 3.14046 D50 -3.14030 -0.00004 0.00554 -0.00441 0.00112 -3.13917 D51 0.00117 -0.00003 0.00118 -0.00144 -0.00027 0.00090 D52 -0.00098 0.00003 -0.00587 0.00393 -0.00195 -0.00293 D53 -3.14032 -0.00002 -0.00384 0.00132 -0.00253 3.14034 D54 3.14074 0.00001 -0.00155 0.00098 -0.00057 3.14017 D55 0.00140 -0.00003 0.00048 -0.00163 -0.00115 0.00025 Item Value Threshold Converged? Maximum Force 0.000853 0.000450 NO RMS Force 0.000200 0.000300 YES Maximum Displacement 0.117613 0.001800 NO RMS Displacement 0.016689 0.001200 NO Predicted change in Energy=-1.490922D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010064 -0.081500 0.021957 2 6 0 -0.004632 0.016056 1.551780 3 6 0 1.393402 0.116088 2.106397 4 8 0 2.056227 -1.067974 2.027573 5 1 0 2.944646 -0.914788 2.386456 6 8 0 1.906030 1.108375 2.556319 7 1 0 -0.500094 -0.864903 1.961110 8 1 0 -0.555615 0.898187 1.873026 9 6 0 -1.398473 -0.277540 -0.541942 10 7 0 -1.470525 -0.090797 -1.900146 11 6 0 -2.582193 -0.186706 -2.762760 12 6 0 -3.865991 -0.532069 -2.330832 13 6 0 -4.900778 -0.599734 -3.256101 14 6 0 -4.684509 -0.333054 -4.602022 15 6 0 -3.405646 0.007887 -5.028328 16 6 0 -2.362975 0.079060 -4.118556 17 1 0 -1.367064 0.344992 -4.460565 18 1 0 -3.216101 0.218597 -6.074333 19 1 0 -5.500625 -0.391470 -5.311886 20 1 0 -5.892931 -0.867918 -2.911604 21 1 0 -4.038562 -0.742351 -1.287274 22 1 0 -0.616936 0.208292 -2.347770 23 8 0 -2.340974 -0.597364 0.156834 24 1 0 0.623601 -0.931765 -0.293050 25 1 0 0.461191 0.816689 -0.411082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533000 0.000000 3 C 2.509492 1.507350 0.000000 4 O 3.030248 2.376687 1.359247 0.000000 5 H 3.859663 3.203342 1.883481 0.970337 0.000000 6 O 3.381342 2.419274 1.204098 2.244689 2.280519 7 H 2.152741 1.090469 2.137470 2.565235 3.471260 8 H 2.169386 1.088548 2.113009 3.272826 3.975213 9 C 1.529834 2.532323 3.868230 4.377458 5.276769 10 N 2.426255 3.751806 4.929225 5.368410 6.208676 11 C 3.805984 5.029929 6.293308 6.725984 7.588840 12 C 4.556581 5.503200 6.911607 7.372621 8.293616 13 C 5.927108 6.889642 8.299728 8.748507 9.668940 14 C 6.594201 7.739018 9.063422 9.483098 10.362493 15 C 6.097577 7.407076 8.599236 8.987506 9.805945 16 C 4.775034 6.141535 7.270610 7.656365 8.454216 17 H 4.708650 6.173549 7.127241 7.470698 8.188993 18 H 6.903837 8.277207 9.390547 9.751594 10.527314 19 H 7.675523 8.802381 10.139829 10.556103 11.439447 20 H 6.638493 7.441456 8.901642 9.360801 10.304097 21 H 4.306064 4.990791 6.462209 6.945551 7.892479 22 H 2.468343 3.952007 4.887695 5.283775 6.029849 23 O 2.410745 2.789382 4.272631 4.801720 5.745412 24 H 1.094809 2.167127 2.729090 2.730615 3.545038 25 H 1.094433 2.170445 2.774448 3.470322 4.122110 6 7 8 9 10 6 O 0.000000 7 H 3.168206 0.000000 8 H 2.563350 1.766162 0.000000 9 C 4.737058 2.723481 2.815105 0.000000 10 N 5.718323 4.055893 4.006491 1.372873 0.000000 11 C 7.079123 5.206730 5.174410 2.518229 1.410357 12 C 7.738961 5.464504 5.538650 3.058358 2.473553 13 C 9.112327 6.830493 6.887101 4.442591 3.723475 14 C 9.836400 7.801724 7.777530 5.223540 4.205772 15 C 9.324797 7.619464 7.519574 4.923197 3.679668 16 C 7.989859 6.428353 6.311622 3.721504 2.397220 17 H 7.780267 6.591919 6.409279 3.967889 2.599301 18 H 10.075519 8.550966 8.408362 5.844423 4.535041 19 H 10.909478 8.838886 8.816989 6.292296 5.288863 20 H 9.727677 7.268152 7.382327 5.115075 4.602677 21 H 7.316868 4.804974 4.980941 2.782380 2.719365 22 H 5.587987 4.442054 4.277246 2.026783 1.009176 23 O 5.167603 2.591492 2.893008 1.216094 2.290297 24 H 3.731715 2.519602 3.071019 2.139799 2.770442 25 H 3.313323 3.062534 2.501537 2.161669 2.602377 11 12 13 14 15 11 C 0.000000 12 C 1.397846 0.000000 13 C 2.406204 1.389779 0.000000 14 C 2.797148 2.422372 1.389026 0.000000 15 C 2.418416 2.789257 2.396959 1.390492 0.000000 16 C 1.398882 2.414227 2.764965 2.406885 1.385609 17 H 2.154480 3.398475 3.851023 3.388982 2.142851 18 H 3.395972 3.872939 3.383819 2.151334 1.083722 19 H 3.880363 3.402716 2.151613 1.083219 2.151471 20 H 3.383370 2.135082 1.083959 2.145665 3.381441 21 H 2.146349 1.078431 2.154075 3.401813 3.867677 22 H 2.047064 3.332383 4.453007 4.681864 3.873300 23 O 2.958185 2.918634 4.266231 5.311189 5.327829 24 H 4.114814 4.946589 6.277634 6.863070 6.288134 25 H 3.974842 4.922305 6.233065 6.735289 6.076639 16 17 18 19 20 16 C 0.000000 17 H 1.086061 0.000000 18 H 2.138308 2.457470 0.000000 19 H 3.389731 4.284092 2.484463 0.000000 20 H 3.848907 4.934967 4.283548 2.478358 0.000000 21 H 3.390939 4.288239 4.951343 4.296306 2.468380 22 H 2.490188 2.246170 4.543461 5.744224 5.414079 23 O 4.328625 4.812163 6.345005 6.319231 4.701585 24 H 4.957409 4.791768 7.034905 7.936421 7.023253 25 H 4.718619 4.468034 6.778835 7.811579 7.033162 21 22 23 24 25 21 H 0.000000 22 H 3.706197 0.000000 23 O 2.233444 3.145542 0.000000 24 H 4.770757 2.657167 3.017106 0.000000 25 H 4.842117 2.298536 3.189703 1.759943 0.000000 Stoichiometry C10H11NO3 Framework group C1[X(C10H11NO3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.750796 -0.373240 0.053071 2 6 0 2.889734 0.608404 -0.245734 3 6 0 4.233930 -0.065204 -0.138529 4 8 0 4.573663 -0.316576 1.153349 5 1 0 5.435723 -0.761565 1.133585 6 8 0 4.943756 -0.377085 -1.059793 7 1 0 2.838356 1.439954 0.457834 8 1 0 2.795325 1.007573 -1.254043 9 6 0 0.389447 0.324542 0.038253 10 7 0 -0.668811 -0.549860 0.021156 11 6 0 -2.053873 -0.284311 0.007237 12 6 0 -2.592125 1.005527 0.031266 13 6 0 -3.972241 1.168150 0.013400 14 6 0 -4.827713 0.074520 -0.025768 15 6 0 -4.288669 -1.207057 -0.047219 16 6 0 -2.914818 -1.386273 -0.029160 17 1 0 -2.502530 -2.390912 -0.044960 18 1 0 -4.939184 -2.073319 -0.076757 19 1 0 -5.901472 0.216882 -0.037566 20 1 0 -4.380254 2.172219 0.031807 21 1 0 -1.932190 1.857832 0.064077 22 1 0 -0.428700 -1.528071 -0.041191 23 8 0 0.277803 1.535082 0.070084 24 1 0 1.892368 -0.821071 1.042016 25 1 0 1.755653 -1.192211 -0.672908 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5934055 0.2300789 0.2195997 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 472 symmetry adapted cartesian basis functions of A symmetry. There are 444 symmetry adapted basis functions of A symmetry. 444 basis functions, 676 primitive gaussians, 472 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 812.3055002423 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 444 RedAO= T EigKep= 1.23D-06 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122261/Gau-1318114.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999996 0.002952 0.000023 0.000015 Ang= 0.34 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. SCF Done: E(RB3LYP) = -668.362071005 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0039 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 -0.000128819 0.000059836 0.000372506 2 6 -0.000051804 0.000374126 -0.000112704 3 6 -0.000043237 -0.000683801 -0.000473985 4 8 0.000071724 0.000485306 0.000208148 5 1 -0.000032238 -0.000183169 -0.000047499 6 8 0.000024910 0.000272526 0.000331740 7 1 0.000043178 -0.000012299 -0.000033038 8 1 0.000125078 -0.000106850 -0.000094398 9 6 0.000781686 -0.000851737 -0.000620019 10 7 0.000668448 0.001697062 0.000651045 11 6 -0.001022031 -0.000782269 -0.000246753 12 6 0.000814919 -0.000155528 0.001189613 13 6 -0.001141491 -0.000383294 0.000100552 14 6 -0.000842666 -0.000089384 -0.000753514 15 6 0.000098976 0.000087376 -0.001104353 16 6 0.001201202 0.000596789 -0.000050300 17 1 -0.000257577 -0.000084546 0.000132508 18 1 0.000011558 -0.000034835 0.000183616 19 1 0.000109230 0.000082310 0.000160873 20 1 0.000202102 0.000056116 0.000000327 21 1 -0.000086389 0.000160805 -0.000222617 22 1 0.000015747 -0.000525232 0.000184685 23 8 -0.000405536 0.000072794 0.000294409 24 1 -0.000272034 0.000153910 0.000007180 25 1 0.000115065 -0.000206013 -0.000058022 ------------------------------------------------------------------- Cartesian Forces: Max 0.001697062 RMS 0.000485129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001129334 RMS 0.000258002 Search for a local minimum. Step number 9 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 DE= -1.44D-05 DEPred=-1.49D-05 R= 9.66D-01 TightC=F SS= 1.41D+00 RLast= 1.46D-01 DXNew= 6.8968D-01 4.3837D-01 Trust test= 9.66D-01 RLast= 1.46D-01 DXMaxT set to 4.38D-01 ITU= 1 1 0 1 0 -1 1 1 0 Eigenvalues --- 0.00095 0.00290 0.00531 0.00996 0.01676 Eigenvalues --- 0.01921 0.02413 0.02445 0.02799 0.02825 Eigenvalues --- 0.02843 0.02843 0.02853 0.02866 0.02868 Eigenvalues --- 0.02881 0.03675 0.04196 0.04496 0.04874 Eigenvalues --- 0.05315 0.05347 0.09089 0.09244 0.12653 Eigenvalues --- 0.12832 0.14713 0.15999 0.16000 0.16000 Eigenvalues --- 0.16017 0.16065 0.16193 0.21763 0.21973 Eigenvalues --- 0.22014 0.22098 0.22586 0.23825 0.24845 Eigenvalues --- 0.25016 0.25042 0.25282 0.28823 0.29264 Eigenvalues --- 0.30643 0.31891 0.32001 0.32053 0.32177 Eigenvalues --- 0.32700 0.33211 0.33230 0.33248 0.33988 Eigenvalues --- 0.35069 0.43336 0.44633 0.50242 0.50503 Eigenvalues --- 0.50601 0.53308 0.55556 0.56596 0.56668 Eigenvalues --- 0.56912 0.62718 1.00938 1.01665 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 RFO step: Lambda=-5.07701548D-05. RFO-DIIS uses 6 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 0.87830 0.00000 0.26422 0.91487 -0.65146 RFO-DIIS coefs: -0.21360 -0.19233 Iteration 1 RMS(Cart)= 0.00890387 RMS(Int)= 0.00006562 Iteration 2 RMS(Cart)= 0.00008558 RMS(Int)= 0.00005460 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005460 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89695 -0.00021 0.00037 -0.00071 -0.00034 2.89661 R2 2.89097 -0.00008 -0.00026 0.00007 -0.00020 2.89077 R3 2.06889 -0.00027 0.00214 -0.00225 -0.00011 2.06878 R4 2.06818 -0.00010 0.00135 -0.00141 -0.00006 2.06812 R5 2.84848 0.00002 0.00045 -0.00044 0.00001 2.84849 R6 2.06069 -0.00002 0.00160 -0.00146 0.00014 2.06083 R7 2.05706 -0.00018 0.00222 -0.00216 0.00007 2.05712 R8 2.56861 -0.00025 -0.00029 0.00005 -0.00024 2.56836 R9 2.27541 0.00036 0.00016 0.00002 0.00018 2.27560 R10 1.83367 -0.00008 0.00056 -0.00053 0.00003 1.83370 R11 2.59435 -0.00013 0.00057 -0.00079 -0.00022 2.59414 R12 2.29809 0.00046 -0.00069 0.00076 0.00007 2.29816 R13 2.66519 0.00113 0.00149 -0.00044 0.00106 2.66625 R14 1.90707 -0.00022 0.00059 -0.00075 -0.00015 1.90691 R15 2.64155 0.00018 -0.00154 0.00135 -0.00019 2.64135 R16 2.64350 0.00065 -0.00193 0.00204 0.00011 2.64361 R17 2.62630 0.00112 -0.00251 0.00284 0.00034 2.62664 R18 2.03794 -0.00023 0.00162 -0.00174 -0.00012 2.03782 R19 2.62488 0.00089 -0.00257 0.00286 0.00029 2.62517 R20 2.04839 -0.00020 0.00192 -0.00200 -0.00009 2.04830 R21 2.62765 0.00092 -0.00301 0.00322 0.00020 2.62785 R22 2.04699 -0.00019 0.00216 -0.00220 -0.00004 2.04694 R23 2.61842 0.00100 -0.00223 0.00253 0.00029 2.61871 R24 2.04794 -0.00018 0.00200 -0.00206 -0.00006 2.04787 R25 2.05236 -0.00030 0.00211 -0.00221 -0.00010 2.05226 A1 1.94676 -0.00001 0.00044 -0.00031 0.00012 1.94687 A2 1.91976 0.00013 -0.00188 0.00178 -0.00012 1.91965 A3 1.92472 -0.00000 -0.00072 0.00095 0.00022 1.92494 A4 1.88640 -0.00015 -0.00059 -0.00085 -0.00146 1.88494 A5 1.91648 0.00008 0.00164 -0.00025 0.00139 1.91787 A6 1.86767 -0.00005 0.00119 -0.00139 -0.00019 1.86747 A7 1.94176 0.00036 0.00085 0.00034 0.00119 1.94294 A8 1.90449 -0.00015 0.00126 -0.00175 -0.00049 1.90401 A9 1.92936 -0.00007 0.00031 0.00006 0.00037 1.92973 A10 1.91442 -0.00010 0.00024 -0.00047 -0.00025 1.91418 A11 1.88293 -0.00012 -0.00033 -0.00003 -0.00037 1.88256 A12 1.89012 0.00008 -0.00242 0.00192 -0.00050 1.88962 A13 1.95318 0.00022 0.00038 0.00026 0.00043 1.95361 A14 2.19819 -0.00018 0.00055 -0.00052 -0.00019 2.19800 A15 2.13169 -0.00004 -0.00015 0.00019 -0.00018 2.13151 A16 1.86242 0.00032 -0.00290 0.00327 0.00038 1.86279 A17 1.97747 0.00022 0.00053 -0.00002 0.00047 1.97793 A18 2.13587 -0.00011 -0.00208 0.00177 -0.00035 2.13551 A19 2.16949 -0.00011 0.00145 -0.00156 -0.00015 2.16934 A20 2.26167 -0.00016 0.00138 -0.00128 -0.00015 2.26152 A21 2.02054 -0.00009 0.00396 -0.00302 0.00069 2.02123 A22 1.99935 0.00028 -0.00513 0.00517 -0.00021 1.99914 A23 2.15522 -0.00008 0.00334 -0.00285 0.00049 2.15571 A24 2.04468 -0.00015 -0.00074 0.00029 -0.00046 2.04423 A25 2.08328 0.00023 -0.00259 0.00256 -0.00003 2.08324 A26 2.08304 -0.00003 0.00154 -0.00146 0.00006 2.08310 A27 2.08765 0.00012 0.00092 -0.00035 0.00054 2.08819 A28 2.11250 -0.00008 -0.00238 0.00181 -0.00060 2.11190 A29 2.11745 -0.00001 -0.00024 0.00025 0.00002 2.11747 A30 2.07369 -0.00006 0.00139 -0.00142 -0.00003 2.07366 A31 2.09205 0.00007 -0.00115 0.00116 0.00001 2.09206 A32 2.07984 -0.00010 -0.00006 -0.00004 -0.00010 2.07975 A33 2.10288 0.00002 0.00032 -0.00031 0.00001 2.10289 A34 2.10046 0.00008 -0.00026 0.00035 0.00009 2.10054 A35 2.09831 -0.00006 -0.00028 0.00021 -0.00008 2.09822 A36 2.09954 0.00007 -0.00067 0.00078 0.00011 2.09965 A37 2.08534 -0.00002 0.00096 -0.00099 -0.00003 2.08531 A38 2.10445 -0.00004 0.00166 -0.00151 0.00013 2.10458 A39 2.08913 -0.00002 -0.00022 0.00026 0.00005 2.08917 A40 2.08961 0.00006 -0.00144 0.00125 -0.00018 2.08943 D1 3.07504 -0.00008 -0.00615 0.00300 -0.00315 3.07189 D2 0.96039 -0.00007 -0.00781 0.00453 -0.00328 0.95711 D3 -1.11646 -0.00004 -0.00582 0.00322 -0.00259 -1.11905 D4 0.98211 0.00003 -0.00440 0.00309 -0.00131 0.98079 D5 -1.13254 0.00003 -0.00606 0.00462 -0.00145 -1.13399 D6 3.07380 0.00007 -0.00407 0.00331 -0.00076 3.07304 D7 -1.07379 0.00002 -0.00427 0.00313 -0.00114 -1.07493 D8 3.09475 0.00002 -0.00593 0.00467 -0.00127 3.09348 D9 1.01790 0.00006 -0.00394 0.00336 -0.00058 1.01732 D10 2.91717 -0.00018 -0.00830 -0.01229 -0.02060 2.89656 D11 -0.25218 -0.00001 -0.01713 -0.00481 -0.02193 -0.27411 D12 -1.25352 -0.00012 -0.01079 -0.01084 -0.02163 -1.27516 D13 1.86031 0.00005 -0.01962 -0.00336 -0.02296 1.83735 D14 0.77808 -0.00023 -0.00880 -0.01311 -0.02194 0.75614 D15 -2.39127 -0.00006 -0.01763 -0.00564 -0.02326 -2.41453 D16 -1.27356 0.00000 -0.00176 0.00727 0.00551 -1.26805 D17 1.85070 0.00015 0.00758 0.00297 0.01056 1.86126 D18 0.83527 -0.00003 0.00053 0.00498 0.00551 0.84078 D19 -2.32366 0.00012 0.00987 0.00069 0.01055 -2.31310 D20 2.89061 -0.00005 -0.00245 0.00701 0.00456 2.89517 D21 -0.26832 0.00010 0.00689 0.00271 0.00961 -0.25871 D22 3.12363 0.00008 0.00541 -0.00261 0.00281 3.12643 D23 -0.00140 -0.00006 -0.00352 0.00151 -0.00201 -0.00341 D24 3.13892 -0.00025 -0.00625 -0.00375 -0.01001 3.12890 D25 -0.06782 0.00019 -0.01717 0.01417 -0.00303 -0.07084 D26 0.02570 -0.00042 0.00276 -0.01145 -0.00866 0.01704 D27 3.10215 0.00002 -0.00816 0.00647 -0.00167 3.10048 D28 -0.01914 0.00012 0.01337 0.00024 0.01362 -0.00552 D29 3.12541 0.00011 0.01387 -0.00088 0.01299 3.13840 D30 -3.09624 -0.00030 0.02393 -0.01725 0.00668 -3.08956 D31 0.04831 -0.00031 0.02443 -0.01838 0.00604 0.05436 D32 3.14038 0.00003 -0.00204 0.00142 -0.00061 3.13977 D33 -0.00202 0.00007 -0.00730 0.00574 -0.00157 -0.00359 D34 -0.00423 0.00005 -0.00253 0.00256 0.00004 -0.00419 D35 3.13655 0.00009 -0.00779 0.00689 -0.00093 3.13562 D36 -3.13957 -0.00004 0.00375 -0.00279 0.00095 -3.13862 D37 0.00035 0.00000 0.00274 -0.00090 0.00184 0.00218 D38 0.00485 -0.00006 0.00421 -0.00386 0.00035 0.00520 D39 -3.13841 -0.00001 0.00320 -0.00196 0.00123 -3.13718 D40 0.00176 -0.00002 0.00032 -0.00083 -0.00050 0.00126 D41 -3.14109 0.00002 -0.00146 0.00160 0.00015 -3.14094 D42 -3.13901 -0.00006 0.00571 -0.00522 0.00048 -3.13853 D43 0.00132 -0.00002 0.00393 -0.00279 0.00113 0.00245 D44 0.00018 0.00001 0.00025 0.00032 0.00057 0.00075 D45 3.13974 0.00005 -0.00176 0.00240 0.00063 3.14037 D46 -3.14013 -0.00003 0.00206 -0.00214 -0.00009 -3.14022 D47 -0.00057 0.00001 0.00004 -0.00006 -0.00002 -0.00060 D48 0.00039 -0.00002 0.00141 -0.00158 -0.00018 0.00021 D49 3.14046 0.00001 -0.00138 0.00090 -0.00048 3.13998 D50 -3.13917 -0.00006 0.00343 -0.00366 -0.00024 -3.13941 D51 0.00090 -0.00003 0.00064 -0.00118 -0.00054 0.00036 D52 -0.00293 0.00005 -0.00365 0.00338 -0.00028 -0.00320 D53 3.14034 0.00000 -0.00264 0.00149 -0.00116 3.13918 D54 3.14017 0.00002 -0.00089 0.00092 0.00002 3.14019 D55 0.00025 -0.00003 0.00012 -0.00098 -0.00086 -0.00061 Item Value Threshold Converged? Maximum Force 0.001129 0.000450 NO RMS Force 0.000258 0.000300 YES Maximum Displacement 0.035064 0.001800 NO RMS Displacement 0.008899 0.001200 NO Predicted change in Energy=-1.816979D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012535 -0.087805 0.020234 2 6 0 -0.002805 0.023341 1.548944 3 6 0 1.394812 0.116992 2.105734 4 8 0 2.051047 -1.070958 2.032686 5 1 0 2.938863 -0.922376 2.395021 6 8 0 1.910744 1.106877 2.557427 7 1 0 -0.506033 -0.850102 1.965052 8 1 0 -0.547326 0.912353 1.862262 9 6 0 -1.396383 -0.281794 -0.543142 10 7 0 -1.471932 -0.081625 -1.899125 11 6 0 -2.583604 -0.182472 -2.762085 12 6 0 -3.866062 -0.533158 -2.330795 13 6 0 -4.900442 -0.604548 -3.256512 14 6 0 -4.684990 -0.335768 -4.602305 15 6 0 -3.407230 0.010438 -5.028029 16 6 0 -2.365039 0.084875 -4.117734 17 1 0 -1.369920 0.353832 -4.459525 18 1 0 -3.218047 0.222437 -6.073805 19 1 0 -5.500773 -0.396563 -5.312316 20 1 0 -5.891583 -0.876730 -2.912383 21 1 0 -4.038509 -0.745597 -1.287718 22 1 0 -0.621253 0.226847 -2.345737 23 8 0 -2.336313 -0.612483 0.154107 24 1 0 0.620518 -0.944960 -0.286558 25 1 0 0.470264 0.803234 -0.420498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532822 0.000000 3 C 2.510367 1.507355 0.000000 4 O 3.028544 2.376932 1.359119 0.000000 5 H 3.859989 3.203691 1.883631 0.970350 0.000000 6 O 3.386415 2.419247 1.204194 2.244549 2.280630 7 H 2.152284 1.090544 2.137352 2.567491 3.472377 8 H 2.169522 1.088583 2.112765 3.273241 3.975371 9 C 1.529730 2.532191 3.868636 4.375207 5.276125 10 N 2.426442 3.749471 4.929154 5.371154 6.213023 11 C 3.806599 5.028703 6.293896 6.727497 7.592156 12 C 4.557323 5.503346 6.912473 7.371660 8.294084 13 C 5.928021 6.890101 8.300874 8.747362 9.669308 14 C 6.595157 7.738843 9.064589 9.483554 10.364835 15 C 6.098312 7.405867 8.600090 8.989767 9.810439 16 C 4.775506 6.139640 7.271111 7.659336 8.459427 17 H 4.708977 6.170894 7.127585 7.475416 8.196287 18 H 6.904363 8.275490 9.391190 9.754559 10.532766 19 H 7.676457 8.802321 10.141020 10.556223 11.441458 20 H 6.639372 7.442531 8.902838 9.358248 10.302785 21 H 4.307481 4.992477 6.463788 6.943604 7.891612 22 H 2.469517 3.948726 4.887963 5.291132 6.039033 23 O 2.410455 2.791971 4.273438 4.794599 5.739791 24 H 1.094751 2.166842 2.729530 2.727852 3.544869 25 H 1.094400 2.170421 2.776250 3.468369 4.122967 6 7 8 9 10 6 O 0.000000 7 H 3.165673 0.000000 8 H 2.561874 1.765933 0.000000 9 C 4.741205 2.721531 2.816532 0.000000 10 N 5.719780 4.056523 3.998865 1.372758 0.000000 11 C 7.082287 5.206520 5.170073 2.518544 1.410916 12 C 7.743120 5.463016 5.539426 3.059118 2.474283 13 C 9.117187 6.829045 6.888574 4.443532 3.724329 14 C 9.841072 7.801179 7.776162 5.224429 4.206604 15 C 9.328568 7.619755 7.514560 4.923731 3.680204 16 C 7.992783 6.428870 6.304693 3.721619 2.397413 17 H 7.782509 6.593250 6.399500 3.967717 2.599169 18 H 10.078933 8.551525 8.401779 5.844737 4.535342 19 H 10.914383 8.838168 8.816148 6.293188 5.289671 20 H 9.732925 7.265964 7.386416 5.116061 4.603498 21 H 7.321913 4.803106 4.985934 2.783943 2.720661 22 H 5.588066 4.444772 4.264111 2.027040 1.009095 23 O 5.173938 2.585712 2.905751 1.216133 2.290136 24 H 3.736705 2.519496 3.070977 2.138578 2.779221 25 H 3.321930 3.062274 2.501677 2.162568 2.596428 11 12 13 14 15 11 C 0.000000 12 C 1.397744 0.000000 13 C 2.406313 1.389960 0.000000 14 C 2.797451 2.422677 1.389181 0.000000 15 C 2.418694 2.789462 2.397116 1.390600 0.000000 16 C 1.398939 2.414164 2.765009 2.407057 1.385764 17 H 2.154520 3.398377 3.851015 3.389044 2.142837 18 H 3.396169 3.873109 3.384006 2.151471 1.083688 19 H 3.880643 3.402999 2.151740 1.083196 2.151602 20 H 3.383387 2.135187 1.083914 2.145774 3.381573 21 H 2.146535 1.078368 2.153827 3.401821 3.867820 22 H 2.047366 3.332659 4.453334 4.682157 3.873395 23 O 2.958080 2.919103 4.266983 5.311903 5.328174 24 H 4.120197 4.947513 6.278336 6.866237 6.294212 25 H 3.972500 4.923302 6.234525 6.735093 6.073947 16 17 18 19 20 16 C 0.000000 17 H 1.086011 0.000000 18 H 2.138402 2.457384 0.000000 19 H 3.389932 4.284191 2.484726 0.000000 20 H 3.848905 4.934913 4.283754 2.478502 0.000000 21 H 3.391044 4.288411 4.951452 4.296211 2.467917 22 H 2.490164 2.246047 4.543330 5.744471 5.414365 23 O 4.328482 4.811785 6.345190 6.319985 4.702460 24 H 4.965080 4.802329 7.041991 7.939093 7.021900 25 H 4.714291 4.461164 6.775016 7.811701 7.035970 21 22 23 24 25 21 H 0.000000 22 H 3.707114 0.000000 23 O 2.234738 3.145652 0.000000 24 H 4.769550 2.674948 3.007919 0.000000 25 H 4.845615 2.286959 3.195512 1.759744 0.000000 Stoichiometry C10H11NO3 Framework group C1[X(C10H11NO3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.750721 -0.374121 0.061765 2 6 0 2.888794 0.601665 -0.257881 3 6 0 4.234155 -0.067813 -0.139900 4 8 0 4.573910 -0.299813 1.155456 5 1 0 5.438005 -0.741130 1.142853 6 8 0 4.947287 -0.387389 -1.056087 7 1 0 2.837685 1.446760 0.429498 8 1 0 2.792807 0.981608 -1.273481 9 6 0 0.389563 0.323616 0.039653 10 7 0 -0.668878 -0.550213 0.015387 11 6 0 -2.054376 -0.283827 0.004465 12 6 0 -2.592421 1.006059 0.024193 13 6 0 -3.972735 1.168833 0.009036 14 6 0 -4.828564 0.075079 -0.023836 15 6 0 -4.289614 -1.206720 -0.040939 16 6 0 -2.915571 -1.385872 -0.025037 17 1 0 -2.503524 -2.390616 -0.036311 18 1 0 -4.940139 -2.073100 -0.065090 19 1 0 -5.902297 0.217568 -0.034177 20 1 0 -4.380507 2.173009 0.023928 21 1 0 -1.932851 1.858726 0.052551 22 1 0 -0.429608 -1.528393 -0.049314 23 8 0 0.278092 1.534157 0.073476 24 1 0 1.894686 -0.803338 1.058523 25 1 0 1.753862 -1.206652 -0.648581 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5952818 0.2299735 0.2195313 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 472 symmetry adapted cartesian basis functions of A symmetry. There are 444 symmetry adapted basis functions of A symmetry. 444 basis functions, 676 primitive gaussians, 472 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 812.2376758407 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 444 RedAO= T EigKep= 1.23D-06 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122261/Gau-1318114.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999995 0.003019 0.000014 -0.000003 Ang= 0.35 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. SCF Done: E(RB3LYP) = -668.362093266 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0039 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 -0.000128072 0.000143375 0.000268600 2 6 -0.000036273 0.000375436 -0.000175748 3 6 -0.000154537 -0.000666641 0.000156582 4 8 0.000105062 0.000436681 0.000000895 5 1 -0.000068943 -0.000147473 -0.000054932 6 8 0.000035027 0.000252974 0.000086136 7 1 0.000091964 -0.000028379 -0.000046271 8 1 0.000156043 -0.000071427 -0.000101562 9 6 0.000763275 -0.000820334 -0.000625486 10 7 0.000301989 0.001602315 0.000450385 11 6 -0.000728771 -0.000680779 -0.000174934 12 6 0.000672811 -0.000226899 0.001106093 13 6 -0.000995779 -0.000300156 0.000018715 14 6 -0.000754082 -0.000089652 -0.000615072 15 6 0.000108807 0.000063045 -0.000946089 16 6 0.001073306 0.000567188 -0.000104440 17 1 -0.000234654 -0.000045956 0.000136923 18 1 0.000009825 -0.000029616 0.000165657 19 1 0.000102901 0.000070602 0.000149312 20 1 0.000182620 0.000036359 0.000007300 21 1 -0.000039331 0.000192230 -0.000156368 22 1 0.000083133 -0.000570860 0.000190119 23 8 -0.000403016 0.000034473 0.000303115 24 1 -0.000246601 0.000103725 0.000016167 25 1 0.000103296 -0.000200230 -0.000055095 ------------------------------------------------------------------- Cartesian Forces: Max 0.001602315 RMS 0.000429163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000981298 RMS 0.000224659 Search for a local minimum. Step number 10 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 DE= -2.23D-05 DEPred=-1.82D-05 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 6.34D-02 DXNew= 7.3725D-01 1.9008D-01 Trust test= 1.23D+00 RLast= 6.34D-02 DXMaxT set to 4.38D-01 ITU= 1 1 1 0 1 0 -1 1 1 0 Eigenvalues --- 0.00046 0.00287 0.00528 0.00855 0.01369 Eigenvalues --- 0.01968 0.02409 0.02445 0.02797 0.02827 Eigenvalues --- 0.02841 0.02843 0.02850 0.02865 0.02868 Eigenvalues --- 0.02872 0.03695 0.04180 0.04388 0.05245 Eigenvalues --- 0.05343 0.06608 0.09106 0.09242 0.12661 Eigenvalues --- 0.12798 0.15173 0.15999 0.16000 0.16000 Eigenvalues --- 0.16014 0.16037 0.16205 0.21809 0.21990 Eigenvalues --- 0.22054 0.22068 0.22692 0.23892 0.24874 Eigenvalues --- 0.25007 0.25242 0.25947 0.28975 0.29313 Eigenvalues --- 0.30690 0.31871 0.32006 0.32055 0.32170 Eigenvalues --- 0.32634 0.33184 0.33230 0.33246 0.33868 Eigenvalues --- 0.35034 0.44381 0.44633 0.50282 0.50467 Eigenvalues --- 0.50701 0.53265 0.55462 0.56536 0.56625 Eigenvalues --- 0.56873 0.57839 1.01019 1.01399 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.39437508D-04. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 2.86856 -2.00000 0.24364 -0.11220 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.05676309 RMS(Int)= 0.00149349 Iteration 2 RMS(Cart)= 0.00318005 RMS(Int)= 0.00006451 Iteration 3 RMS(Cart)= 0.00000604 RMS(Int)= 0.00006449 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006449 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89661 -0.00012 -0.00064 -0.00089 -0.00153 2.89508 R2 2.89077 -0.00007 -0.00032 -0.00096 -0.00129 2.88948 R3 2.06878 -0.00022 -0.00029 -0.00022 -0.00051 2.06827 R4 2.06812 -0.00010 -0.00018 -0.00038 -0.00057 2.06755 R5 2.84849 -0.00002 0.00001 -0.00045 -0.00044 2.84804 R6 2.06083 -0.00004 0.00019 0.00060 0.00078 2.06161 R7 2.05712 -0.00017 0.00002 0.00024 0.00026 2.05739 R8 2.56836 -0.00023 -0.00042 -0.00118 -0.00160 2.56676 R9 2.27560 0.00026 0.00033 0.00061 0.00093 2.27653 R10 1.83370 -0.00011 0.00002 -0.00018 -0.00015 1.83354 R11 2.59414 -0.00013 -0.00044 -0.00102 -0.00146 2.59268 R12 2.29816 0.00048 0.00017 0.00057 0.00074 2.29889 R13 2.66625 0.00076 0.00184 0.00280 0.00464 2.67089 R14 1.90691 -0.00019 -0.00031 -0.00057 -0.00088 1.90603 R15 2.64135 0.00016 -0.00029 -0.00085 -0.00113 2.64022 R16 2.64361 0.00058 0.00030 0.00047 0.00076 2.64438 R17 2.62664 0.00098 0.00074 0.00145 0.00220 2.62884 R18 2.03782 -0.00018 -0.00028 -0.00022 -0.00050 2.03732 R19 2.62517 0.00075 0.00066 0.00099 0.00164 2.62681 R20 2.04830 -0.00017 -0.00025 -0.00032 -0.00057 2.04773 R21 2.62785 0.00083 0.00052 0.00104 0.00156 2.62942 R22 2.04694 -0.00018 -0.00018 -0.00026 -0.00044 2.04651 R23 2.61871 0.00085 0.00064 0.00109 0.00173 2.62045 R24 2.04787 -0.00016 -0.00020 -0.00028 -0.00048 2.04739 R25 2.05226 -0.00027 -0.00027 -0.00045 -0.00073 2.05154 A1 1.94687 -0.00005 0.00020 -0.00056 -0.00038 1.94649 A2 1.91965 0.00012 -0.00015 -0.00083 -0.00100 1.91865 A3 1.92494 0.00001 0.00044 0.00162 0.00203 1.92697 A4 1.88494 -0.00013 -0.00261 -0.00650 -0.00911 1.87583 A5 1.91787 0.00009 0.00245 0.00650 0.00895 1.92682 A6 1.86747 -0.00005 -0.00041 -0.00038 -0.00077 1.86670 A7 1.94294 0.00040 0.00213 0.00526 0.00739 1.95033 A8 1.90401 -0.00017 -0.00095 -0.00305 -0.00399 1.90001 A9 1.92973 -0.00007 0.00065 0.00194 0.00258 1.93231 A10 1.91418 -0.00013 -0.00045 -0.00179 -0.00224 1.91194 A11 1.88256 -0.00014 -0.00065 -0.00192 -0.00259 1.87997 A12 1.88962 0.00012 -0.00080 -0.00058 -0.00138 1.88823 A13 1.95361 0.00012 0.00080 0.00067 0.00143 1.95504 A14 2.19800 -0.00016 -0.00036 -0.00102 -0.00142 2.19658 A15 2.13151 0.00004 -0.00032 0.00041 0.00005 2.13157 A16 1.86279 0.00025 0.00084 0.00064 0.00148 1.86427 A17 1.97793 0.00023 0.00086 0.00256 0.00339 1.98132 A18 2.13551 -0.00012 -0.00051 -0.00190 -0.00243 2.13308 A19 2.16934 -0.00011 -0.00039 -0.00075 -0.00117 2.16817 A20 2.26152 -0.00021 -0.00037 -0.00189 -0.00266 2.25886 A21 2.02123 -0.00011 0.00111 0.00256 0.00326 2.02450 A22 1.99914 0.00034 -0.00010 0.00119 0.00069 1.99983 A23 2.15571 -0.00021 0.00069 -0.00005 0.00064 2.15635 A24 2.04423 -0.00005 -0.00076 -0.00085 -0.00161 2.04262 A25 2.08324 0.00027 0.00007 0.00091 0.00098 2.08422 A26 2.08310 -0.00006 0.00003 -0.00029 -0.00026 2.08284 A27 2.08819 0.00007 0.00094 0.00150 0.00243 2.09062 A28 2.11190 -0.00000 -0.00097 -0.00121 -0.00219 2.10972 A29 2.11747 -0.00001 0.00005 -0.00009 -0.00004 2.11743 A30 2.07366 -0.00006 -0.00013 -0.00025 -0.00038 2.07328 A31 2.09206 0.00008 0.00008 0.00034 0.00042 2.09248 A32 2.07975 -0.00006 -0.00018 -0.00001 -0.00018 2.07956 A33 2.10289 0.00000 0.00001 -0.00021 -0.00020 2.10270 A34 2.10054 0.00006 0.00017 0.00022 0.00038 2.10093 A35 2.09822 -0.00004 -0.00014 -0.00024 -0.00037 2.09785 A36 2.09965 0.00006 0.00023 0.00042 0.00065 2.10030 A37 2.08531 -0.00002 -0.00010 -0.00019 -0.00028 2.08502 A38 2.10458 -0.00009 0.00016 -0.00029 -0.00012 2.10446 A39 2.08917 -0.00001 0.00010 0.00028 0.00038 2.08955 A40 2.08943 0.00010 -0.00026 0.00001 -0.00026 2.08916 D1 3.07189 -0.00009 -0.00550 -0.01503 -0.02054 3.05135 D2 0.95711 -0.00006 -0.00567 -0.01413 -0.01980 0.93731 D3 -1.11905 -0.00005 -0.00449 -0.01269 -0.01718 -1.13623 D4 0.98079 0.00003 -0.00226 -0.00597 -0.00824 0.97255 D5 -1.13399 0.00005 -0.00243 -0.00507 -0.00750 -1.14148 D6 3.07304 0.00006 -0.00125 -0.00364 -0.00488 3.06816 D7 -1.07493 0.00001 -0.00193 -0.00597 -0.00791 -1.08284 D8 3.09348 0.00003 -0.00210 -0.00507 -0.00717 3.08631 D9 1.01732 0.00004 -0.00091 -0.00364 -0.00455 1.01277 D10 2.89656 -0.00018 -0.03654 -0.09404 -0.13058 2.76599 D11 -0.27411 0.00000 -0.04025 -0.09741 -0.13766 -0.41177 D12 -1.27516 -0.00015 -0.03831 -0.09967 -0.13796 -1.41312 D13 1.83735 0.00004 -0.04202 -0.10304 -0.14505 1.69231 D14 0.75614 -0.00023 -0.03895 -0.10027 -0.13924 0.61690 D15 -2.41453 -0.00005 -0.04266 -0.10364 -0.14632 -2.56085 D16 -1.26805 0.00013 0.00993 0.03835 0.04827 -1.21977 D17 1.86126 0.00005 0.01925 0.04386 0.06311 1.92436 D18 0.84078 0.00008 0.00981 0.03674 0.04656 0.88733 D19 -2.31310 0.00001 0.01914 0.04226 0.06139 -2.25172 D20 2.89517 0.00007 0.00823 0.03396 0.04220 2.93737 D21 -0.25871 -0.00001 0.01756 0.03947 0.05703 -0.20168 D22 3.12643 -0.00003 0.00514 0.00448 0.00963 3.13606 D23 -0.00341 0.00004 -0.00377 -0.00078 -0.00456 -0.00797 D24 3.12890 -0.00019 -0.01891 -0.04226 -0.06119 3.06772 D25 -0.07084 0.00023 -0.00555 -0.00043 -0.00596 -0.07681 D26 0.01704 -0.00038 -0.01510 -0.03879 -0.05391 -0.03687 D27 3.10048 0.00005 -0.00175 0.00304 0.00131 3.10179 D28 -0.00552 0.00010 0.02453 0.05326 0.07777 0.07225 D29 3.13840 0.00008 0.02331 0.04975 0.07304 -3.07174 D30 -3.08956 -0.00031 0.01127 0.01183 0.02311 -3.06645 D31 0.05436 -0.00033 0.01005 0.00831 0.01839 0.07275 D32 3.13977 0.00003 -0.00105 -0.00192 -0.00297 3.13680 D33 -0.00359 0.00008 -0.00256 -0.00370 -0.00627 -0.00987 D34 -0.00419 0.00005 0.00019 0.00166 0.00186 -0.00234 D35 3.13562 0.00010 -0.00132 -0.00012 -0.00145 3.13418 D36 -3.13862 -0.00005 0.00160 0.00269 0.00429 -3.13433 D37 0.00218 -0.00001 0.00327 0.00557 0.00884 0.01102 D38 0.00520 -0.00007 0.00044 -0.00067 -0.00023 0.00496 D39 -3.13718 -0.00003 0.00211 0.00221 0.00432 -3.13286 D40 0.00126 -0.00002 -0.00094 -0.00197 -0.00291 -0.00165 D41 -3.14094 0.00001 0.00034 0.00007 0.00041 -3.14054 D42 -3.13853 -0.00007 0.00060 -0.00017 0.00043 -3.13810 D43 0.00245 -0.00004 0.00188 0.00187 0.00374 0.00619 D44 0.00075 -0.00000 0.00103 0.00124 0.00227 0.00302 D45 3.14037 0.00004 0.00124 0.00228 0.00353 -3.13929 D46 -3.14022 -0.00003 -0.00026 -0.00082 -0.00108 -3.14130 D47 -0.00060 0.00001 -0.00005 0.00022 0.00017 -0.00042 D48 0.00021 -0.00001 -0.00038 -0.00021 -0.00059 -0.00038 D49 3.13998 0.00002 -0.00081 -0.00070 -0.00151 3.13847 D50 -3.13941 -0.00005 -0.00059 -0.00126 -0.00185 -3.14126 D51 0.00036 -0.00002 -0.00102 -0.00174 -0.00277 -0.00241 D52 -0.00320 0.00005 -0.00035 -0.00005 -0.00040 -0.00361 D53 3.13918 0.00001 -0.00201 -0.00294 -0.00495 3.13422 D54 3.14019 0.00002 0.00008 0.00043 0.00051 3.14070 D55 -0.00061 -0.00002 -0.00159 -0.00245 -0.00404 -0.00465 Item Value Threshold Converged? Maximum Force 0.000981 0.000450 NO RMS Force 0.000225 0.000300 YES Maximum Displacement 0.190635 0.001800 NO RMS Displacement 0.056548 0.001200 NO Predicted change in Energy=-8.023056D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026508 -0.130073 0.010063 2 6 0 0.006694 0.071806 1.528587 3 6 0 1.399005 0.123290 2.103244 4 8 0 2.014100 -1.086832 2.056704 5 1 0 2.898523 -0.966967 2.437295 6 8 0 1.937748 1.098656 2.561160 7 1 0 -0.546976 -0.749222 1.986356 8 1 0 -0.492862 1.004104 1.786615 9 6 0 -1.384773 -0.308694 -0.550623 10 7 0 -1.481309 -0.028322 -1.890180 11 6 0 -2.590537 -0.157403 -2.756535 12 6 0 -3.863350 -0.543662 -2.329028 13 6 0 -4.895030 -0.637100 -3.257536 14 6 0 -4.685346 -0.351990 -4.601778 15 6 0 -3.415772 0.030711 -5.023431 16 6 0 -2.376571 0.125369 -4.110204 17 1 0 -1.387617 0.418051 -4.449164 18 1 0 -3.230104 0.254591 -6.067094 19 1 0 -5.498926 -0.427141 -5.312591 20 1 0 -5.878896 -0.936515 -2.916103 21 1 0 -4.033186 -0.769564 -1.288628 22 1 0 -0.644538 0.323994 -2.329520 23 8 0 -2.309981 -0.701517 0.134656 24 1 0 0.595680 -1.031093 -0.239122 25 1 0 0.528053 0.709810 -0.479942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532013 0.000000 3 C 2.515819 1.507120 0.000000 4 O 3.009094 2.377189 1.358272 0.000000 5 H 3.852313 3.204290 1.883828 0.970269 0.000000 6 O 3.416242 2.418594 1.204687 2.244251 2.281498 7 H 2.148945 1.090959 2.135833 2.584190 3.481698 8 H 2.170769 1.088721 2.110746 3.275640 3.976179 9 C 1.529048 2.530627 3.870276 4.353847 5.263801 10 N 2.427919 3.729899 4.926117 5.377380 6.228244 11 C 3.808377 5.016016 6.293861 6.725607 7.600069 12 C 4.557785 5.498839 6.912470 7.353509 8.283716 13 C 5.929234 6.887411 8.302471 8.728086 9.658126 14 C 6.596961 7.731508 9.066561 9.474067 10.365414 15 C 6.100099 7.392151 8.601171 8.992258 9.824872 16 C 4.776677 6.121992 7.270620 7.666693 8.478771 17 H 4.710084 6.147966 7.126443 7.494175 8.228766 18 H 6.905457 8.258610 9.391502 9.762028 10.553526 19 H 7.677845 8.795596 10.142929 10.544536 11.439811 20 H 6.639774 7.443934 8.904205 9.330101 10.281191 21 H 4.310065 4.996522 6.466117 6.918205 7.872106 22 H 2.475910 3.920803 4.885258 5.319562 6.078025 23 O 2.408579 2.812126 4.279278 4.747674 5.700975 24 H 1.094481 2.165199 2.732143 2.699228 3.531346 25 H 1.094101 2.170957 2.788442 3.445407 4.115942 6 7 8 9 10 6 O 0.000000 7 H 3.149430 0.000000 8 H 2.552788 1.765497 0.000000 9 C 4.764764 2.707809 2.825177 0.000000 10 N 5.724898 4.052186 3.944839 1.371985 0.000000 11 C 7.096544 5.198212 5.137076 2.518493 1.413372 12 C 7.762982 5.446387 5.540242 3.059621 2.476345 13 C 9.140949 6.812970 6.893192 4.444900 3.727434 14 C 9.862932 7.790213 7.760636 5.225660 4.209914 15 C 9.344876 7.614158 7.474465 4.924040 3.682783 16 C 8.004233 6.424981 6.252440 3.720577 2.398671 17 H 7.788833 6.594325 6.326846 3.965702 2.599312 18 H 10.092865 8.547800 8.350749 5.844142 4.537063 19 H 10.937464 8.826107 8.803855 6.294174 5.292749 20 H 9.759214 7.245589 7.408841 5.117304 4.606094 21 H 7.345963 4.783262 5.013672 2.787677 2.724588 22 H 5.584537 4.448382 4.174701 2.027984 1.008629 23 O 5.212653 2.557197 2.989989 1.216522 2.289072 24 H 3.765443 2.517512 3.070922 2.130983 2.836447 25 H 3.374425 3.060570 2.503229 2.168237 2.563425 11 12 13 14 15 11 C 0.000000 12 C 1.397145 0.000000 13 C 2.406616 1.391123 0.000000 14 C 2.798395 2.424419 1.390050 0.000000 15 C 2.419755 2.791064 2.398450 1.391428 0.000000 16 C 1.399343 2.414686 2.766051 2.408311 1.386680 17 H 2.154798 3.398400 3.851657 3.389878 2.143181 18 H 3.396849 3.874448 3.385366 2.152399 1.083433 19 H 3.881353 3.404458 2.152213 1.082965 2.152388 20 H 3.383162 2.135747 1.083613 2.146562 3.382800 21 H 2.147261 1.078104 2.153352 3.402447 3.869160 22 H 2.049633 3.333704 4.455514 4.684895 3.875940 23 O 2.955294 2.916781 4.265396 5.310211 5.325861 24 H 4.153635 4.948560 6.278054 6.883545 6.333150 25 H 3.957340 4.926940 6.240115 6.730267 6.054604 16 17 18 19 20 16 C 0.000000 17 H 1.085626 0.000000 18 H 2.138840 2.457474 0.000000 19 H 3.391180 4.285173 2.486279 0.000000 20 H 3.849644 4.935252 4.285274 2.479313 0.000000 21 H 3.392134 4.289342 4.952532 4.296269 2.466414 22 H 2.492032 2.248089 4.545265 5.746999 5.415854 23 O 4.325161 4.807868 6.342119 6.318002 4.701012 24 H 5.015672 4.874212 7.089067 7.952928 7.006805 25 H 4.685853 4.416972 6.748870 7.808433 7.049416 21 22 23 24 25 21 H 0.000000 22 H 3.709753 0.000000 23 O 2.236024 3.146035 0.000000 24 H 4.753552 2.782835 2.948083 0.000000 25 H 4.862862 2.223683 3.228624 1.758782 0.000000 Stoichiometry C10H11NO3 Framework group C1[X(C10H11NO3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.750135 -0.374677 0.120191 2 6 0 2.880257 0.554530 -0.334188 3 6 0 4.234261 -0.080677 -0.148188 4 8 0 4.566814 -0.195704 1.163711 5 1 0 5.441431 -0.614550 1.195883 6 8 0 4.966086 -0.453037 -1.029694 7 1 0 2.829014 1.479854 0.241434 8 1 0 2.773336 0.803858 -1.388569 9 6 0 0.389819 0.319904 0.048881 10 7 0 -0.667468 -0.552040 -0.015921 11 6 0 -2.054867 -0.282379 -0.010855 12 6 0 -2.590703 1.007911 -0.017537 13 6 0 -3.972081 1.172285 -0.017544 14 6 0 -4.829894 0.078496 -0.012991 15 6 0 -4.291939 -1.204706 -0.004669 16 6 0 -2.916978 -1.384576 -0.001452 17 1 0 -2.505974 -2.389304 0.011996 18 1 0 -4.942711 -2.070893 0.001912 19 1 0 -5.903271 0.222274 -0.015211 20 1 0 -4.378087 2.176944 -0.023757 21 1 0 -1.931955 1.861350 -0.017854 22 1 0 -0.430420 -1.530395 -0.078862 23 8 0 0.276935 1.530549 0.087890 24 1 0 1.910820 -0.676861 1.159784 25 1 0 1.743351 -1.289135 -0.480456 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6031435 0.2297601 0.2194809 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 472 symmetry adapted cartesian basis functions of A symmetry. There are 444 symmetry adapted basis functions of A symmetry. 444 basis functions, 676 primitive gaussians, 472 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 812.1205927231 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 444 RedAO= T EigKep= 1.26D-06 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122261/Gau-1318114.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999811 0.019443 0.000134 -0.000053 Ang= 2.23 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. SCF Done: E(RB3LYP) = -668.362184046 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0039 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 -0.000185308 0.000446490 -0.000257941 2 6 -0.000026685 0.000328371 -0.000100122 3 6 -0.000440371 -0.000106051 0.001807079 4 8 0.000268378 0.000092539 -0.000542186 5 1 -0.000087091 -0.000019026 -0.000032733 6 8 0.000028178 -0.000093837 -0.000598606 7 1 0.000181186 -0.000132912 -0.000052381 8 1 0.000191797 0.000076460 -0.000138991 9 6 0.000649744 -0.000765548 -0.000582725 10 7 -0.001192882 0.000798789 -0.000477770 11 6 0.000655291 0.000089665 0.000148192 12 6 -0.000282107 -0.000505901 0.000322224 13 6 -0.000056489 0.000158694 -0.000299406 14 6 -0.000119829 -0.000036717 0.000159183 15 6 0.000096139 -0.000069108 0.000017306 16 6 0.000116990 0.000215205 -0.000263854 17 1 -0.000070184 0.000147037 0.000119069 18 1 -0.000018542 0.000000789 0.000012925 19 1 0.000031966 -0.000008764 0.000020444 20 1 0.000025703 -0.000059770 0.000013178 21 1 0.000151932 0.000265876 0.000052803 22 1 0.000340932 -0.000656781 0.000127381 23 8 -0.000133395 0.000007468 0.000418048 24 1 -0.000136903 -0.000086868 0.000116390 25 1 0.000011550 -0.000086099 0.000012495 ------------------------------------------------------------------- Cartesian Forces: Max 0.001807079 RMS 0.000374926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000619778 RMS 0.000174508 Search for a local minimum. Step number 11 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 DE= -9.08D-05 DEPred=-8.02D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 3.94D-01 DXNew= 7.3725D-01 1.1820D+00 Trust test= 1.13D+00 RLast= 3.94D-01 DXMaxT set to 7.37D-01 ITU= 1 1 1 1 0 1 0 -1 1 1 0 Eigenvalues --- 0.00051 0.00286 0.00526 0.00751 0.01390 Eigenvalues --- 0.02049 0.02409 0.02445 0.02789 0.02826 Eigenvalues --- 0.02842 0.02843 0.02852 0.02865 0.02868 Eigenvalues --- 0.02877 0.03713 0.04137 0.04383 0.05240 Eigenvalues --- 0.05352 0.07479 0.09169 0.09248 0.12704 Eigenvalues --- 0.12796 0.15382 0.15998 0.16000 0.16000 Eigenvalues --- 0.16019 0.16041 0.16255 0.21793 0.21987 Eigenvalues --- 0.22040 0.22073 0.22762 0.23838 0.24858 Eigenvalues --- 0.25000 0.25259 0.26285 0.29276 0.29346 Eigenvalues --- 0.30686 0.31884 0.32020 0.32058 0.32178 Eigenvalues --- 0.32657 0.33176 0.33230 0.33248 0.33892 Eigenvalues --- 0.35000 0.44611 0.45694 0.50292 0.50504 Eigenvalues --- 0.50762 0.53222 0.55482 0.56468 0.56623 Eigenvalues --- 0.56793 0.58463 1.00948 1.01684 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-4.24136967D-05. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.22144 -2.00000 1.38753 0.39103 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01472685 RMS(Int)= 0.00010624 Iteration 2 RMS(Cart)= 0.00014805 RMS(Int)= 0.00001317 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89508 0.00036 0.00018 0.00040 0.00058 2.89566 R2 2.88948 -0.00005 0.00002 -0.00040 -0.00037 2.88911 R3 2.06827 -0.00003 0.00002 -0.00034 -0.00032 2.06795 R4 2.06755 -0.00007 0.00009 -0.00045 -0.00037 2.06718 R5 2.84804 0.00002 -0.00007 0.00033 0.00026 2.84830 R6 2.06161 -0.00001 -0.00009 0.00029 0.00021 2.06182 R7 2.05739 -0.00006 -0.00017 -0.00005 -0.00022 2.05716 R8 2.56676 0.00004 -0.00002 -0.00021 -0.00023 2.56653 R9 2.27653 -0.00029 -0.00008 0.00005 -0.00004 2.27649 R10 1.83354 -0.00009 -0.00010 0.00001 -0.00009 1.83345 R11 2.59268 0.00014 0.00016 -0.00014 0.00002 2.59269 R12 2.29889 0.00033 0.00006 0.00036 0.00043 2.29932 R13 2.67089 -0.00062 -0.00044 0.00064 0.00019 2.67108 R14 1.90603 -0.00000 0.00007 -0.00032 -0.00025 1.90579 R15 2.64022 0.00021 0.00005 0.00014 0.00019 2.64041 R16 2.64438 0.00010 0.00004 0.00043 0.00046 2.64484 R17 2.62884 0.00010 0.00012 0.00070 0.00082 2.62966 R18 2.03732 -0.00003 0.00004 -0.00037 -0.00032 2.03700 R19 2.62681 -0.00011 -0.00004 0.00034 0.00030 2.62711 R20 2.04773 -0.00000 0.00001 -0.00019 -0.00019 2.04755 R21 2.62942 0.00015 0.00014 0.00050 0.00064 2.63006 R22 2.04651 -0.00004 -0.00004 -0.00018 -0.00021 2.04629 R23 2.62045 -0.00002 0.00006 0.00045 0.00050 2.62095 R24 2.04739 -0.00002 -0.00001 -0.00017 -0.00018 2.04721 R25 2.05154 -0.00006 -0.00007 -0.00030 -0.00038 2.05116 A1 1.94649 -0.00015 -0.00022 -0.00060 -0.00081 1.94568 A2 1.91865 0.00000 0.00047 -0.00135 -0.00087 1.91777 A3 1.92697 0.00005 -0.00010 0.00096 0.00088 1.92785 A4 1.87583 -0.00002 0.00161 -0.00309 -0.00149 1.87435 A5 1.92682 0.00011 -0.00175 0.00353 0.00178 1.92860 A6 1.86670 0.00003 0.00002 0.00047 0.00048 1.86718 A7 1.95033 0.00046 -0.00093 0.00331 0.00239 1.95272 A8 1.90001 -0.00021 0.00049 -0.00239 -0.00190 1.89811 A9 1.93231 -0.00010 -0.00048 0.00066 0.00018 1.93249 A10 1.91194 -0.00020 -0.00010 -0.00138 -0.00148 1.91046 A11 1.87997 -0.00016 0.00035 -0.00065 -0.00029 1.87969 A12 1.88823 0.00020 0.00070 0.00038 0.00108 1.88931 A13 1.95504 -0.00009 -0.00042 0.00093 0.00055 1.95559 A14 2.19658 -0.00000 -0.00008 -0.00031 -0.00035 2.19623 A15 2.13157 0.00010 0.00040 -0.00063 -0.00019 2.13137 A16 1.86427 0.00001 -0.00025 0.00129 0.00104 1.86531 A17 1.98132 0.00032 -0.00022 0.00218 0.00199 1.98331 A18 2.13308 -0.00044 0.00015 -0.00216 -0.00199 2.13109 A19 2.16817 0.00013 0.00019 -0.00005 0.00016 2.16833 A20 2.25886 0.00008 -0.00038 0.00040 -0.00003 2.25883 A21 2.02450 -0.00034 -0.00051 -0.00087 -0.00144 2.02306 A22 1.99983 0.00026 0.00078 0.00052 0.00124 2.00107 A23 2.15635 -0.00032 -0.00081 0.00003 -0.00077 2.15558 A24 2.04262 0.00018 0.00039 -0.00027 0.00013 2.04275 A25 2.08422 0.00014 0.00041 0.00023 0.00064 2.08486 A26 2.08284 -0.00012 -0.00019 -0.00019 -0.00038 2.08246 A27 2.09062 -0.00015 -0.00026 -0.00006 -0.00032 2.09030 A28 2.10972 0.00027 0.00045 0.00025 0.00071 2.11042 A29 2.11743 -0.00000 -0.00009 0.00008 -0.00001 2.11741 A30 2.07328 -0.00002 -0.00004 -0.00017 -0.00020 2.07308 A31 2.09248 0.00003 0.00012 0.00009 0.00021 2.09269 A32 2.07956 0.00008 0.00015 -0.00001 0.00015 2.07971 A33 2.10270 -0.00004 -0.00010 0.00000 -0.00009 2.10260 A34 2.10093 -0.00004 -0.00006 0.00000 -0.00005 2.10087 A35 2.09785 0.00004 0.00006 -0.00004 0.00002 2.09787 A36 2.10030 -0.00004 -0.00005 0.00002 -0.00003 2.10027 A37 2.08502 -0.00001 -0.00001 0.00002 0.00001 2.08504 A38 2.10446 -0.00014 -0.00034 -0.00006 -0.00041 2.10405 A39 2.08955 -0.00001 -0.00006 -0.00008 -0.00014 2.08942 A40 2.08916 0.00015 0.00040 0.00014 0.00054 2.08971 D1 3.05135 -0.00011 0.00507 -0.00914 -0.00407 3.04728 D2 0.93731 -0.00002 0.00547 -0.00793 -0.00246 0.93485 D3 -1.13623 -0.00008 0.00460 -0.00731 -0.00272 -1.13894 D4 0.97255 0.00001 0.00288 -0.00402 -0.00114 0.97142 D5 -1.14148 0.00011 0.00328 -0.00281 0.00047 -1.14101 D6 3.06816 0.00005 0.00241 -0.00218 0.00022 3.06838 D7 -1.08284 -0.00005 0.00262 -0.00435 -0.00173 -1.08456 D8 3.08631 0.00005 0.00302 -0.00314 -0.00012 3.08619 D9 1.01277 -0.00001 0.00215 -0.00252 -0.00037 1.01240 D10 2.76599 -0.00017 0.02204 -0.04922 -0.02718 2.73880 D11 -0.41177 0.00014 0.02776 -0.05002 -0.02226 -0.43403 D12 -1.41312 -0.00028 0.02355 -0.05324 -0.02969 -1.44282 D13 1.69231 0.00004 0.02928 -0.05403 -0.02477 1.66754 D14 0.61690 -0.00020 0.02352 -0.05255 -0.02901 0.58789 D15 -2.56085 0.00011 0.02925 -0.05334 -0.02409 -2.58494 D16 -1.21977 0.00043 -0.00498 0.02641 0.02143 -1.19834 D17 1.92436 -0.00018 -0.01048 0.02947 0.01899 1.94336 D18 0.88733 0.00034 -0.00504 0.02463 0.01959 0.90692 D19 -2.25172 -0.00028 -0.01054 0.02769 0.01715 -2.23457 D20 2.93737 0.00038 -0.00405 0.02396 0.01991 2.95728 D21 -0.20168 -0.00023 -0.00955 0.02702 0.01747 -0.18421 D22 3.13606 -0.00029 -0.00292 0.00284 -0.00009 3.13597 D23 -0.00797 0.00030 0.00234 -0.00009 0.00224 -0.00572 D24 3.06772 0.00020 0.00695 -0.01523 -0.00825 3.05947 D25 -0.07681 0.00044 0.01092 0.00840 0.01930 -0.05751 D26 -0.03687 -0.00011 0.00110 -0.01436 -0.01325 -0.05012 D27 3.10179 0.00013 0.00506 0.00926 0.01430 3.11609 D28 0.07225 -0.00005 -0.02127 0.02414 0.00288 0.07513 D29 -3.07174 -0.00007 -0.02026 0.02221 0.00197 -3.06977 D30 -3.06645 -0.00029 -0.02515 0.00079 -0.02438 -3.09082 D31 0.07275 -0.00031 -0.02413 -0.00114 -0.02529 0.04746 D32 3.13680 0.00003 0.00185 -0.00062 0.00124 3.13804 D33 -0.00987 0.00011 0.00400 -0.00053 0.00348 -0.00639 D34 -0.00234 0.00005 0.00081 0.00135 0.00217 -0.00017 D35 3.13418 0.00013 0.00296 0.00144 0.00441 3.13859 D36 -3.13433 -0.00006 -0.00259 0.00069 -0.00189 -3.13622 D37 0.01102 -0.00009 -0.00338 0.00125 -0.00213 0.00890 D38 0.00496 -0.00007 -0.00161 -0.00115 -0.00276 0.00220 D39 -3.13286 -0.00011 -0.00240 -0.00059 -0.00300 -3.13587 D40 -0.00165 0.00001 0.00043 -0.00079 -0.00036 -0.00201 D41 -3.14054 -0.00002 -0.00015 -0.00031 -0.00046 -3.14100 D42 -3.13810 -0.00007 -0.00175 -0.00088 -0.00263 -3.14073 D43 0.00619 -0.00010 -0.00233 -0.00040 -0.00272 0.00347 D44 0.00302 -0.00004 -0.00088 -0.00001 -0.00089 0.00213 D45 -3.13929 -0.00002 -0.00038 0.00057 0.00019 -3.13910 D46 -3.14130 -0.00001 -0.00030 -0.00049 -0.00079 3.14109 D47 -0.00042 0.00001 0.00020 0.00008 0.00029 -0.00014 D48 -0.00038 0.00002 0.00008 0.00023 0.00031 -0.00007 D49 3.13847 0.00005 0.00096 0.00029 0.00125 3.13972 D50 -3.14126 -0.00001 -0.00042 -0.00035 -0.00077 3.14116 D51 -0.00241 0.00002 0.00045 -0.00028 0.00017 -0.00224 D52 -0.00361 0.00004 0.00116 0.00035 0.00152 -0.00209 D53 3.13422 0.00007 0.00196 -0.00020 0.00176 3.13598 D54 3.14070 0.00001 0.00030 0.00029 0.00059 3.14129 D55 -0.00465 0.00004 0.00109 -0.00027 0.00083 -0.00383 Item Value Threshold Converged? Maximum Force 0.000620 0.000450 NO RMS Force 0.000175 0.000300 YES Maximum Displacement 0.052359 0.001800 NO RMS Displacement 0.014722 0.001200 NO Predicted change in Energy=-1.444391D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030072 -0.142053 0.008083 2 6 0 0.007783 0.085466 1.523251 3 6 0 1.397380 0.126904 2.105593 4 8 0 2.006057 -1.086319 2.058982 5 1 0 2.889190 -0.973335 2.444521 6 8 0 1.939969 1.098394 2.567145 7 1 0 -0.558397 -0.721515 1.990851 8 1 0 -0.480208 1.028299 1.764066 9 6 0 -1.381593 -0.315102 -0.552845 10 7 0 -1.481696 -0.024134 -1.889888 11 6 0 -2.590865 -0.154593 -2.756278 12 6 0 -3.860696 -0.551369 -2.329209 13 6 0 -4.892807 -0.646934 -3.257672 14 6 0 -4.686130 -0.353293 -4.600705 15 6 0 -3.419540 0.041366 -5.021427 16 6 0 -2.380085 0.138991 -4.108398 17 1 0 -1.394042 0.442454 -4.445710 18 1 0 -3.236725 0.273076 -6.063785 19 1 0 -5.499779 -0.430059 -5.311094 20 1 0 -5.874151 -0.954885 -2.916889 21 1 0 -4.027974 -0.781384 -1.289473 22 1 0 -0.640715 0.314959 -2.331291 23 8 0 -2.306277 -0.708488 0.133220 24 1 0 0.588024 -1.054635 -0.223012 25 1 0 0.543743 0.682474 -0.494834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532317 0.000000 3 C 2.518217 1.507255 0.000000 4 O 3.000390 2.377643 1.358150 0.000000 5 H 3.847313 3.205044 1.884382 0.970222 0.000000 6 O 3.425670 2.418487 1.204668 2.244007 2.282130 7 H 2.147892 1.091068 2.134957 2.591167 3.486414 8 H 2.171080 1.088605 2.110566 3.277208 3.977738 9 C 1.528851 2.530019 3.871091 4.346560 5.258998 10 N 2.429329 3.725598 4.927043 5.374591 6.228381 11 C 3.809351 5.012481 6.294690 6.722092 7.599319 12 C 4.557252 5.496557 6.911937 7.345827 8.278134 13 C 5.929147 6.885449 8.302401 8.720905 9.653031 14 C 6.597584 7.728400 9.067200 9.469642 10.363645 15 C 6.101593 7.387916 8.602584 8.991161 9.827008 16 C 4.778416 6.117209 7.272074 7.666564 8.481938 17 H 4.712327 6.141747 7.128196 7.497256 8.235644 18 H 6.907379 8.253796 9.393350 9.762892 10.558014 19 H 7.678271 8.792456 10.143384 10.539747 11.437636 20 H 6.638976 7.442736 8.903412 9.320635 10.273325 21 H 4.308147 4.995016 6.464203 6.907580 7.862997 22 H 2.476184 3.915446 4.886219 5.314460 6.076867 23 O 2.407288 2.813792 4.278459 4.737883 5.692551 24 H 1.094313 2.164705 2.733769 2.686879 3.523877 25 H 1.093905 2.171713 2.792771 3.433506 4.108847 6 7 8 9 10 6 O 0.000000 7 H 3.144203 0.000000 8 H 2.550902 1.766180 0.000000 9 C 4.771276 2.704295 2.825827 0.000000 10 N 5.730009 4.049562 3.932172 1.371994 0.000000 11 C 7.101919 5.194955 5.127145 2.518575 1.413473 12 C 7.768121 5.440316 5.538768 3.058961 2.476009 13 C 9.146665 6.807324 6.891682 4.444639 3.727517 14 C 9.868670 7.786037 7.752993 5.225571 4.210139 15 C 9.350298 7.611844 7.460338 4.924280 3.683214 16 C 8.009131 6.423383 6.235883 3.720906 2.399062 17 H 7.792690 6.594122 6.303938 3.965911 2.599541 18 H 10.098131 8.546333 8.333307 5.844479 4.537607 19 H 10.943156 8.821599 8.796635 6.293934 5.292864 20 H 9.764786 7.238619 7.412084 5.116747 4.605941 21 H 7.350062 4.775152 5.018536 2.786283 2.723501 22 H 5.591813 4.445444 4.160117 2.027005 1.008499 23 O 5.217223 2.550696 3.001769 1.216748 2.289375 24 H 3.774687 2.515242 3.070540 2.129576 2.850289 25 H 3.390892 3.060151 2.504137 2.169203 2.558882 11 12 13 14 15 11 C 0.000000 12 C 1.397244 0.000000 13 C 2.406809 1.391556 0.000000 14 C 2.798487 2.424927 1.390209 0.000000 15 C 2.419918 2.791773 2.398980 1.391766 0.000000 16 C 1.399589 2.415434 2.766800 2.408849 1.386947 17 H 2.154769 3.398771 3.852214 3.390439 2.143587 18 H 3.397005 3.875063 3.385749 2.152606 1.083337 19 H 3.881333 3.404842 2.152207 1.082853 2.152566 20 H 3.383228 2.135929 1.083515 2.146753 3.383299 21 H 2.147013 1.077932 2.154023 3.403041 3.869702 22 H 2.050409 3.334488 4.456871 4.686382 3.877313 23 O 2.955839 2.916240 4.265216 5.310359 5.326539 24 H 4.163273 4.947772 6.278127 6.890049 6.347171 25 H 3.954817 4.928122 6.241528 6.729232 6.050511 16 17 18 19 20 16 C 0.000000 17 H 1.085426 0.000000 18 H 2.139007 2.458116 0.000000 19 H 3.391575 4.285702 2.486433 0.000000 20 H 3.850293 4.935710 4.285658 2.479480 0.000000 21 H 3.392487 4.289197 4.952980 4.296868 2.467175 22 H 2.492886 2.248227 4.546706 5.748459 5.417036 23 O 4.326082 4.808684 6.342875 6.317953 4.700383 24 H 5.032955 4.899086 7.106768 7.958644 7.001902 25 H 4.679956 4.407045 6.743350 7.807577 7.052423 21 22 23 24 25 21 H 0.000000 22 H 3.709566 0.000000 23 O 2.234639 3.145688 0.000000 24 H 4.745466 2.798290 2.936614 0.000000 25 H 4.865689 2.215984 3.232931 1.758804 0.000000 Stoichiometry C10H11NO3 Framework group C1[X(C10H11NO3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.750295 -0.374208 0.136702 2 6 0 2.877289 0.542454 -0.350751 3 6 0 4.234807 -0.081328 -0.151109 4 8 0 4.562825 -0.178654 1.163236 5 1 0 5.440000 -0.591167 1.204793 6 8 0 4.971792 -0.461290 -1.025012 7 1 0 2.825670 1.484085 0.197970 8 1 0 2.765617 0.759536 -1.411631 9 6 0 0.389835 0.318318 0.053390 10 7 0 -0.667703 -0.553084 -0.014733 11 6 0 -2.055096 -0.282838 -0.010985 12 6 0 -2.589445 1.008168 -0.018990 13 6 0 -3.971120 1.173707 -0.018746 14 6 0 -4.829898 0.080478 -0.013084 15 6 0 -4.293014 -1.203540 -0.004966 16 6 0 -2.917960 -1.384766 -0.002673 17 1 0 -2.507441 -2.389499 0.008961 18 1 0 -4.944565 -2.069024 0.001296 19 1 0 -5.903035 0.225189 -0.015299 20 1 0 -4.376079 2.178677 -0.025555 21 1 0 -1.929513 1.860468 -0.022598 22 1 0 -0.429987 -1.532361 -0.054464 23 8 0 0.278039 1.529592 0.081550 24 1 0 1.916575 -0.643666 1.184206 25 1 0 1.741285 -1.306507 -0.435457 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6050832 0.2297347 0.2194893 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 472 symmetry adapted cartesian basis functions of A symmetry. There are 444 symmetry adapted basis functions of A symmetry. 444 basis functions, 676 primitive gaussians, 472 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 812.1082910487 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 444 RedAO= T EigKep= 1.26D-06 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122261/Gau-1318114.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999994 0.003460 0.000053 0.000020 Ang= 0.40 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. SCF Done: E(RB3LYP) = -668.362231169 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0039 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 -0.000100321 0.000246766 -0.000314160 2 6 0.000095660 0.000102352 -0.000153389 3 6 -0.000206962 0.000145487 0.001263575 4 8 0.000114465 -0.000141318 -0.000477843 5 1 -0.000111347 0.000083068 -0.000007540 6 8 -0.000044301 -0.000084157 -0.000393936 7 1 0.000071363 -0.000049155 0.000012128 8 1 0.000124342 0.000086219 -0.000029404 9 6 0.000218863 -0.000314003 -0.000184032 10 7 -0.000955884 0.000245069 -0.000361080 11 6 0.000682007 0.000209944 0.000161499 12 6 -0.000391030 -0.000307993 -0.000167711 13 6 0.000281340 0.000227317 -0.000195149 14 6 0.000149045 0.000008960 0.000309689 15 6 0.000050100 -0.000071490 0.000321841 16 6 -0.000256276 -0.000021793 -0.000147301 17 1 0.000030439 0.000139002 0.000036531 18 1 -0.000011999 0.000012706 -0.000044483 19 1 -0.000011419 -0.000033887 -0.000036072 20 1 -0.000043440 -0.000056163 0.000012091 21 1 0.000109670 0.000106767 0.000121931 22 1 0.000263127 -0.000343087 -0.000007665 23 8 -0.000078204 -0.000048909 0.000174124 24 1 -0.000008022 -0.000129868 0.000099614 25 1 0.000028782 -0.000011831 0.000006740 ------------------------------------------------------------------- Cartesian Forces: Max 0.001263575 RMS 0.000264709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000709952 RMS 0.000132482 Search for a local minimum. Step number 12 out of a maximum of 130 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 9 10 11 12 DE= -4.71D-05 DEPred=-1.44D-05 R= 3.26D+00 TightC=F SS= 1.41D+00 RLast= 9.26D-02 DXNew= 1.2399D+00 2.7794D-01 Trust test= 3.26D+00 RLast= 9.26D-02 DXMaxT set to 7.37D-01 ITU= 1 1 1 1 1 0 1 0 -1 1 1 0 Eigenvalues --- 0.00042 0.00286 0.00368 0.00603 0.01511 Eigenvalues --- 0.01787 0.02407 0.02445 0.02772 0.02826 Eigenvalues --- 0.02843 0.02844 0.02854 0.02866 0.02868 Eigenvalues --- 0.02882 0.03677 0.04130 0.04347 0.05151 Eigenvalues --- 0.05335 0.05519 0.09230 0.09253 0.12709 Eigenvalues --- 0.12792 0.14656 0.15999 0.16000 0.16003 Eigenvalues --- 0.16021 0.16049 0.16394 0.21697 0.21833 Eigenvalues --- 0.22007 0.22093 0.22208 0.23842 0.24899 Eigenvalues --- 0.25037 0.25144 0.25838 0.28778 0.29303 Eigenvalues --- 0.30755 0.31891 0.32025 0.32059 0.32165 Eigenvalues --- 0.32668 0.33215 0.33230 0.33252 0.33924 Eigenvalues --- 0.35067 0.44194 0.44674 0.50313 0.50516 Eigenvalues --- 0.51052 0.53255 0.55594 0.56609 0.56684 Eigenvalues --- 0.56869 0.62222 1.00723 1.01491 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-8.48450536D-05. 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. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.00157 -0.18652 -2.00000 2.18494 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02945325 RMS(Int)= 0.00041203 Iteration 2 RMS(Cart)= 0.00059213 RMS(Int)= 0.00005398 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00005398 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89566 0.00023 0.00102 0.00017 0.00119 2.89685 R2 2.88911 -0.00000 0.00067 -0.00097 -0.00031 2.88880 R3 2.06795 0.00008 0.00033 -0.00014 0.00019 2.06814 R4 2.06718 0.00000 0.00024 -0.00057 -0.00033 2.06685 R5 2.84830 -0.00008 0.00006 -0.00039 -0.00033 2.84797 R6 2.06182 0.00000 -0.00045 0.00084 0.00039 2.06220 R7 2.05716 0.00001 -0.00019 0.00014 -0.00005 2.05711 R8 2.56653 0.00007 0.00083 -0.00085 -0.00003 2.56650 R9 2.27649 -0.00024 -0.00057 0.00030 -0.00027 2.27622 R10 1.83345 -0.00009 -0.00003 -0.00026 -0.00028 1.83317 R11 2.59269 0.00003 0.00075 -0.00098 -0.00023 2.59246 R12 2.29932 0.00017 -0.00029 0.00090 0.00060 2.29992 R13 2.67108 -0.00071 -0.00317 0.00131 -0.00186 2.66922 R14 1.90579 0.00011 0.00050 -0.00027 0.00022 1.90601 R15 2.64041 0.00009 0.00063 -0.00032 0.00031 2.64072 R16 2.64484 -0.00012 -0.00038 0.00038 0.00000 2.64484 R17 2.62966 -0.00026 -0.00115 0.00096 -0.00019 2.62947 R18 2.03700 0.00008 0.00035 -0.00019 0.00017 2.03716 R19 2.62711 -0.00030 -0.00094 0.00030 -0.00064 2.62647 R20 2.04755 0.00006 0.00029 -0.00015 0.00014 2.04769 R21 2.63006 -0.00014 -0.00074 0.00067 -0.00007 2.62999 R22 2.04629 0.00003 0.00018 -0.00011 0.00007 2.04636 R23 2.62095 -0.00030 -0.00096 0.00046 -0.00050 2.62044 R24 2.04721 0.00004 0.00023 -0.00014 0.00009 2.04730 R25 2.05116 0.00006 0.00034 -0.00025 0.00009 2.05125 A1 1.94568 -0.00015 -0.00019 -0.00196 -0.00212 1.94356 A2 1.91777 -0.00001 0.00044 -0.00247 -0.00202 1.91575 A3 1.92785 0.00002 -0.00085 0.00156 0.00073 1.92858 A4 1.87435 0.00004 0.00488 -0.00616 -0.00129 1.87306 A5 1.92860 0.00010 -0.00470 0.00817 0.00348 1.93209 A6 1.86718 0.00002 0.00057 0.00070 0.00124 1.86842 A7 1.95272 0.00028 -0.00396 0.00786 0.00391 1.95663 A8 1.89811 -0.00012 0.00180 -0.00472 -0.00293 1.89518 A9 1.93249 -0.00001 -0.00129 0.00286 0.00158 1.93407 A10 1.91046 -0.00012 0.00095 -0.00326 -0.00232 1.90814 A11 1.87969 -0.00014 0.00129 -0.00266 -0.00136 1.87833 A12 1.88931 0.00010 0.00135 -0.00032 0.00103 1.89035 A13 1.95559 -0.00022 -0.00121 0.00045 -0.00071 1.95487 A14 2.19623 0.00003 0.00068 -0.00090 -0.00018 2.19604 A15 2.13137 0.00019 0.00037 0.00046 0.00088 2.13225 A16 1.86531 -0.00018 -0.00109 -0.00003 -0.00112 1.86419 A17 1.98331 0.00005 -0.00164 0.00339 0.00174 1.98505 A18 2.13109 -0.00013 0.00121 -0.00300 -0.00179 2.12930 A19 2.16833 0.00008 0.00054 -0.00032 0.00022 2.16855 A20 2.25883 0.00008 0.00082 -0.00074 0.00041 2.25924 A21 2.02306 -0.00018 -0.00211 -0.00065 -0.00243 2.02062 A22 2.00107 0.00009 0.00034 0.00026 0.00093 2.00200 A23 2.15558 -0.00017 -0.00119 -0.00002 -0.00121 2.15437 A24 2.04275 0.00014 0.00129 -0.00066 0.00063 2.04338 A25 2.08486 0.00004 -0.00010 0.00067 0.00057 2.08543 A26 2.08246 -0.00007 -0.00008 -0.00034 -0.00043 2.08203 A27 2.09030 -0.00012 -0.00163 0.00039 -0.00125 2.08905 A28 2.11042 0.00019 0.00172 -0.00004 0.00168 2.11210 A29 2.11741 -0.00000 -0.00004 -0.00005 -0.00009 2.11733 A30 2.07308 0.00000 0.00014 -0.00017 -0.00003 2.07305 A31 2.09269 0.00000 -0.00011 0.00023 0.00012 2.09281 A32 2.07971 0.00008 0.00025 0.00014 0.00039 2.08009 A33 2.10260 -0.00003 0.00001 -0.00007 -0.00006 2.10254 A34 2.10087 -0.00005 -0.00026 -0.00007 -0.00033 2.10055 A35 2.09787 0.00004 0.00025 -0.00012 0.00013 2.09800 A36 2.10027 -0.00004 -0.00036 0.00007 -0.00029 2.09999 A37 2.08504 -0.00000 0.00012 0.00005 0.00016 2.08520 A38 2.10405 -0.00009 -0.00027 -0.00029 -0.00057 2.10349 A39 2.08942 0.00001 -0.00018 0.00009 -0.00008 2.08933 A40 2.08971 0.00008 0.00045 0.00020 0.00066 2.09037 D1 3.04728 -0.00006 0.01067 -0.02111 -0.01043 3.03685 D2 0.93485 -0.00001 0.01083 -0.01887 -0.00804 0.92681 D3 -1.13894 -0.00005 0.00883 -0.01726 -0.00843 -1.14737 D4 0.97142 0.00000 0.00439 -0.01059 -0.00619 0.96523 D5 -1.14101 0.00005 0.00455 -0.00835 -0.00380 -1.14482 D6 3.06838 0.00001 0.00255 -0.00674 -0.00419 3.06419 D7 -1.08456 -0.00002 0.00395 -0.01088 -0.00692 -1.09149 D8 3.08619 0.00002 0.00410 -0.00863 -0.00454 3.08166 D9 1.01240 -0.00002 0.00211 -0.00703 -0.00493 1.00747 D10 2.73880 -0.00011 0.06912 -0.11883 -0.04970 2.68911 D11 -0.43403 0.00005 0.07333 -0.11655 -0.04322 -0.47725 D12 -1.44282 -0.00019 0.07274 -0.12697 -0.05425 -1.49706 D13 1.66754 -0.00003 0.07695 -0.12470 -0.04777 1.61977 D14 0.58789 -0.00010 0.07363 -0.12529 -0.05164 0.53625 D15 -2.58494 0.00006 0.07784 -0.12302 -0.04516 -2.63010 D16 -1.19834 0.00031 -0.02094 0.06855 0.04761 -1.15073 D17 1.94336 -0.00009 -0.03470 0.07573 0.04103 1.98439 D18 0.90692 0.00026 -0.02062 0.06551 0.04489 0.95181 D19 -2.23457 -0.00014 -0.03438 0.07269 0.03831 -2.19626 D20 2.95728 0.00024 -0.01775 0.06186 0.04410 3.00139 D21 -0.18421 -0.00016 -0.03151 0.06903 0.03752 -0.14669 D22 3.13597 -0.00018 -0.00792 0.00772 -0.00020 3.13577 D23 -0.00572 0.00021 0.00524 0.00085 0.00610 0.00038 D24 3.05947 0.00014 0.03318 -0.03940 -0.00617 3.05329 D25 -0.05751 0.00023 0.00774 0.02022 0.02794 -0.02957 D26 -0.05012 -0.00002 0.02887 -0.04167 -0.01278 -0.06290 D27 3.11609 0.00007 0.00343 0.01795 0.02134 3.13743 D28 0.07513 -0.00009 -0.04415 0.03967 -0.00444 0.07069 D29 -3.06977 -0.00010 -0.04189 0.03584 -0.00600 -3.07578 D30 -3.09082 -0.00018 -0.01891 -0.01935 -0.03830 -3.12912 D31 0.04746 -0.00019 -0.01665 -0.02317 -0.03986 0.00760 D32 3.13804 0.00001 0.00188 -0.00118 0.00070 3.13874 D33 -0.00639 0.00004 0.00460 -0.00119 0.00341 -0.00298 D34 -0.00017 0.00002 -0.00043 0.00273 0.00230 0.00214 D35 3.13859 0.00005 0.00230 0.00272 0.00501 -3.13958 D36 -3.13622 -0.00002 -0.00288 0.00113 -0.00175 -3.13797 D37 0.00890 -0.00006 -0.00566 0.00132 -0.00433 0.00457 D38 0.00220 -0.00003 -0.00072 -0.00254 -0.00325 -0.00105 D39 -3.13587 -0.00007 -0.00349 -0.00234 -0.00583 3.14148 D40 -0.00201 0.00001 0.00163 -0.00131 0.00033 -0.00168 D41 -3.14100 -0.00002 -0.00040 -0.00085 -0.00125 3.14094 D42 -3.14073 -0.00002 -0.00112 -0.00130 -0.00242 3.14004 D43 0.00347 -0.00005 -0.00316 -0.00084 -0.00399 -0.00052 D44 0.00213 -0.00003 -0.00167 -0.00036 -0.00203 0.00010 D45 -3.13910 -0.00003 -0.00204 0.00067 -0.00136 -3.14046 D46 3.14109 -0.00000 0.00039 -0.00082 -0.00044 3.14066 D47 -0.00014 0.00000 0.00002 0.00021 0.00023 0.00010 D48 -0.00007 0.00002 0.00050 0.00059 0.00109 0.00102 D49 3.13972 0.00003 0.00133 0.00094 0.00228 -3.14119 D50 3.14116 0.00001 0.00086 -0.00045 0.00042 3.14158 D51 -0.00224 0.00003 0.00169 -0.00009 0.00161 -0.00063 D52 -0.00209 0.00001 0.00068 0.00087 0.00155 -0.00054 D53 3.13598 0.00006 0.00346 0.00067 0.00413 3.14011 D54 3.14129 0.00000 -0.00014 0.00051 0.00037 -3.14152 D55 -0.00383 0.00004 0.00263 0.00032 0.00295 -0.00087 Item Value Threshold Converged? Maximum Force 0.000710 0.000450 NO RMS Force 0.000132 0.000300 YES Maximum Displacement 0.110514 0.001800 NO RMS Displacement 0.029456 0.001200 NO Predicted change in Energy=-3.901748D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036026 -0.166765 0.004559 2 6 0 0.008999 0.113867 1.511359 3 6 0 1.392409 0.137480 2.108781 4 8 0 1.989849 -1.081103 2.057257 5 1 0 2.869625 -0.979178 2.453039 6 8 0 1.940920 1.101272 2.579009 7 1 0 -0.581939 -0.663033 1.999307 8 1 0 -0.455320 1.076689 1.717234 9 6 0 -1.376329 -0.333426 -0.556127 10 7 0 -1.480658 -0.028289 -1.889559 11 6 0 -2.589462 -0.155782 -2.755251 12 6 0 -3.854494 -0.570289 -2.330244 13 6 0 -4.887828 -0.662513 -3.257532 14 6 0 -4.686928 -0.348787 -4.596545 15 6 0 -3.425742 0.065383 -5.014614 16 6 0 -2.385158 0.161179 -4.103082 17 1 0 -1.404002 0.483646 -4.437159 18 1 0 -3.248642 0.314864 -6.053900 19 1 0 -5.501230 -0.424420 -5.306362 20 1 0 -5.865227 -0.985392 -2.918997 21 1 0 -4.016068 -0.813468 -1.292513 22 1 0 -0.633570 0.291699 -2.333812 23 8 0 -2.300404 -0.728199 0.130526 24 1 0 0.575365 -1.099258 -0.188603 25 1 0 0.570347 0.628110 -0.523571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532949 0.000000 3 C 2.521923 1.507082 0.000000 4 O 2.977752 2.376915 1.358136 0.000000 5 H 3.832017 3.203855 1.883508 0.970071 0.000000 6 O 3.444465 2.418092 1.204523 2.244411 2.281805 7 H 2.146435 1.091272 2.133274 2.606191 3.495585 8 H 2.172753 1.088578 2.109390 3.278800 3.977846 9 C 1.528689 2.528578 3.871615 4.326655 5.244064 10 N 2.430471 3.715580 4.926329 5.360055 6.219912 11 C 3.809180 5.002866 6.292862 6.707200 7.589855 12 C 4.555247 5.491135 6.909115 7.325806 8.262007 13 C 5.927169 6.879244 8.299318 8.701990 9.637893 14 C 6.596179 7.718308 9.064006 9.454560 10.353527 15 C 6.101624 7.374830 8.600147 8.980779 9.822860 16 C 4.779372 6.103784 7.270339 7.657266 8.479144 17 H 4.714400 6.125208 7.126645 7.492936 8.238845 18 H 6.908395 8.239282 9.391495 9.756094 10.558208 19 H 7.676814 8.782580 10.140135 10.524751 11.427479 20 H 6.636423 7.439284 8.900150 9.299165 10.254581 21 H 4.303497 4.992276 6.459469 6.882124 7.840242 22 H 2.475182 3.902546 4.885183 5.296074 6.066420 23 O 2.406237 2.819418 4.277822 4.716259 5.673293 24 H 1.094414 2.163866 2.734054 2.654237 3.500902 25 H 1.093731 2.172671 2.801032 3.405446 4.090264 6 7 8 9 10 6 O 0.000000 7 H 3.132674 0.000000 8 H 2.546611 1.766984 0.000000 9 C 4.784515 2.696283 2.829285 0.000000 10 N 5.740315 4.041519 3.909124 1.371873 0.000000 11 C 7.110477 5.185872 5.106532 2.517815 1.412488 12 C 7.776999 5.428004 5.536154 3.056942 2.474483 13 C 9.154669 6.795222 6.886237 4.442579 3.725909 14 C 9.875203 7.775278 7.733195 5.223531 4.208403 15 C 9.356134 7.603479 7.427242 4.923133 3.682131 16 C 8.015552 6.416392 6.199881 3.720653 2.398688 17 H 7.797216 6.589291 6.255258 3.966204 2.599657 18 H 10.103322 8.539422 8.292982 5.843915 4.537098 19 H 10.949540 8.810742 8.777554 6.291886 5.291169 20 H 9.773340 7.225424 7.417136 5.114530 4.604371 21 H 7.358032 4.759407 5.030925 2.782252 2.720528 22 H 5.605286 4.437353 4.130250 2.025497 1.008618 23 O 5.227893 2.539628 3.029785 1.217067 2.289672 24 H 3.790349 2.513283 3.070712 2.128541 2.875319 25 H 3.424669 3.059367 2.504880 2.171442 2.550178 11 12 13 14 15 11 C 0.000000 12 C 1.397409 0.000000 13 C 2.406563 1.391455 0.000000 14 C 2.797674 2.424485 1.389870 0.000000 15 C 2.419297 2.791728 2.398929 1.391729 0.000000 16 C 1.399591 2.415977 2.767088 2.408675 1.386680 17 H 2.154761 3.399231 3.852563 3.390568 2.143788 18 H 3.396633 3.875069 3.385538 2.152437 1.083384 19 H 3.880558 3.404452 2.151896 1.082889 2.152365 20 H 3.383149 2.135881 1.083589 2.146584 3.383315 21 H 2.146475 1.078020 2.155006 3.403323 3.869741 22 H 2.050210 3.334274 4.456735 4.686138 3.877388 23 O 2.956167 2.914708 4.263568 5.308922 5.326220 24 H 4.182579 4.948746 6.281366 6.905425 6.376177 25 H 3.947060 4.927418 6.239546 6.721785 6.037786 16 17 18 19 20 16 C 0.000000 17 H 1.085476 0.000000 18 H 2.138905 2.458665 0.000000 19 H 3.391270 4.285718 2.485862 0.000000 20 H 3.850657 4.936133 4.285417 2.479253 0.000000 21 H 3.392507 4.288844 4.953068 4.297447 2.468682 22 H 2.493073 2.248216 4.547328 5.748303 5.416976 23 O 4.326848 4.809973 6.343048 6.316433 4.698265 24 H 5.067204 4.947091 7.143143 7.973198 6.996374 25 H 4.665398 4.385784 6.728101 7.800447 7.053940 21 22 23 24 25 21 H 0.000000 22 H 3.707693 0.000000 23 O 2.230654 3.145073 0.000000 24 H 4.730915 2.828111 2.917118 0.000000 25 H 4.868740 2.199901 3.241701 1.759554 0.000000 Stoichiometry C10H11NO3 Framework group C1[X(C10H11NO3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.750380 -0.371197 0.169356 2 6 0 2.870064 0.517687 -0.383931 3 6 0 4.234020 -0.083016 -0.160155 4 8 0 4.550202 -0.150450 1.158941 5 1 0 5.432383 -0.549885 1.215913 6 8 0 4.981465 -0.474804 -1.019634 7 1 0 2.818200 1.489804 0.109194 8 1 0 2.749024 0.670615 -1.454896 9 6 0 0.389983 0.318518 0.066882 10 7 0 -0.667261 -0.553043 -0.001311 11 6 0 -2.053757 -0.283353 -0.005790 12 6 0 -2.586895 1.008294 -0.018600 13 6 0 -3.968366 1.174532 -0.025565 14 6 0 -4.827431 0.081951 -0.022033 15 6 0 -4.291656 -1.202470 -0.011187 16 6 0 -2.917063 -1.384964 -0.002806 17 1 0 -2.506856 -2.389898 0.007031 18 1 0 -4.944212 -2.067274 -0.008648 19 1 0 -5.900515 0.227196 -0.028609 20 1 0 -4.372761 2.179791 -0.034870 21 1 0 -1.925014 1.859191 -0.022815 22 1 0 -0.428387 -1.532964 -0.003257 23 8 0 0.279132 1.530501 0.074753 24 1 0 1.931620 -0.578419 1.228579 25 1 0 1.735279 -1.334735 -0.347957 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6066793 0.2299269 0.2197284 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 472 symmetry adapted cartesian basis functions of A symmetry. There are 444 symmetry adapted basis functions of A symmetry. 444 basis functions, 676 primitive gaussians, 472 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 812.3213150431 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 444 RedAO= T EigKep= 1.26D-06 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122261/Gau-1318114.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999981 0.006231 0.000125 -0.000018 Ang= 0.71 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. SCF Done: E(RB3LYP) = -668.362277054 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0039 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 -0.000036980 -0.000138091 -0.000053173 2 6 0.000121733 0.000020253 -0.000136343 3 6 -0.000072907 0.000289996 -0.000176775 4 8 0.000154032 -0.000090144 0.000031565 5 1 0.000055265 -0.000031955 0.000045837 6 8 -0.000047741 -0.000185195 0.000133860 7 1 -0.000084142 0.000019942 0.000096951 8 1 -0.000040253 0.000034502 0.000015541 9 6 -0.000150842 0.000253468 0.000175957 10 7 0.000072338 -0.000331261 -0.000177557 11 6 0.000130237 0.000238209 0.000074130 12 6 -0.000216084 -0.000072627 -0.000218874 13 6 0.000155430 0.000013500 0.000097824 14 6 0.000073912 0.000042001 0.000020362 15 6 -0.000011381 -0.000022927 0.000096216 16 6 -0.000153980 -0.000044646 0.000019242 17 1 0.000014833 0.000017374 -0.000002257 18 1 -0.000003303 -0.000000685 -0.000017826 19 1 -0.000006454 -0.000011730 -0.000016530 20 1 -0.000023475 0.000006736 -0.000007456 21 1 0.000007844 -0.000033352 -0.000006736 22 1 -0.000028181 0.000053908 -0.000020311 23 8 0.000129892 -0.000053332 -0.000030363 24 1 -0.000031034 0.000030595 0.000066105 25 1 -0.000008759 -0.000004540 -0.000009389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000331261 RMS 0.000106248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000199026 RMS 0.000060661 Search for a local minimum. Step number 13 out of a maximum of 130 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 13 DE= -4.59D-05 DEPred=-3.90D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.74D-01 DXNew= 1.2399D+00 5.2233D-01 Trust test= 1.18D+00 RLast= 1.74D-01 DXMaxT set to 7.37D-01 ITU= 1 1 1 1 1 1 0 1 0 -1 1 1 0 Eigenvalues --- 0.00042 0.00282 0.00294 0.00621 0.01424 Eigenvalues --- 0.01945 0.02411 0.02443 0.02786 0.02826 Eigenvalues --- 0.02843 0.02845 0.02853 0.02866 0.02868 Eigenvalues --- 0.02876 0.03700 0.04108 0.04377 0.05134 Eigenvalues --- 0.05342 0.05873 0.09226 0.09260 0.12723 Eigenvalues --- 0.12785 0.14717 0.16000 0.16001 0.16002 Eigenvalues --- 0.16021 0.16057 0.16372 0.21541 0.21821 Eigenvalues --- 0.22006 0.22082 0.22178 0.23922 0.24893 Eigenvalues --- 0.25037 0.25366 0.25970 0.28753 0.29332 Eigenvalues --- 0.30777 0.31892 0.32030 0.32075 0.32163 Eigenvalues --- 0.32662 0.33215 0.33231 0.33251 0.33920 Eigenvalues --- 0.35078 0.43892 0.44660 0.50324 0.50504 Eigenvalues --- 0.51081 0.53285 0.55641 0.56609 0.56684 Eigenvalues --- 0.56964 0.61175 1.00810 1.01410 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.20063615D-05. 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. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.97529 -2.00000 1.20585 -0.18114 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.03264891 RMS(Int)= 0.00051377 Iteration 2 RMS(Cart)= 0.00076687 RMS(Int)= 0.00000960 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000960 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89685 0.00002 0.00030 0.00041 0.00071 2.89756 R2 2.88880 0.00001 -0.00015 -0.00016 -0.00031 2.88850 R3 2.06814 -0.00005 0.00042 -0.00079 -0.00037 2.06777 R4 2.06685 -0.00000 -0.00004 -0.00033 -0.00038 2.06647 R5 2.84797 0.00009 -0.00066 0.00114 0.00048 2.84845 R6 2.06220 0.00007 0.00031 0.00039 0.00070 2.06290 R7 2.05711 0.00005 0.00022 0.00007 0.00030 2.05741 R8 2.56650 0.00020 -0.00008 0.00054 0.00046 2.56697 R9 2.27622 -0.00012 -0.00006 -0.00020 -0.00027 2.27595 R10 1.83317 0.00007 -0.00021 0.00033 0.00011 1.83328 R11 2.59246 0.00012 -0.00051 0.00065 0.00014 2.59261 R12 2.29992 -0.00010 0.00028 -0.00005 0.00023 2.30015 R13 2.66922 -0.00001 -0.00117 0.00068 -0.00049 2.66872 R14 1.90601 0.00000 0.00031 -0.00041 -0.00009 1.90592 R15 2.64072 0.00009 -0.00009 0.00047 0.00038 2.64110 R16 2.64484 -0.00007 -0.00033 0.00032 -0.00001 2.64484 R17 2.62947 -0.00017 -0.00063 0.00033 -0.00030 2.62917 R18 2.03716 -0.00000 0.00040 -0.00046 -0.00005 2.03711 R19 2.62647 -0.00005 -0.00063 0.00041 -0.00022 2.62625 R20 2.04769 0.00002 0.00023 -0.00019 0.00004 2.04772 R21 2.62999 -0.00011 -0.00044 0.00032 -0.00012 2.62987 R22 2.04636 0.00002 0.00021 -0.00019 0.00001 2.04638 R23 2.62044 -0.00008 -0.00069 0.00044 -0.00025 2.62019 R24 2.04730 0.00002 0.00018 -0.00016 0.00002 2.04732 R25 2.05125 0.00002 0.00035 -0.00035 0.00000 2.05125 A1 1.94356 -0.00003 -0.00131 -0.00014 -0.00146 1.94210 A2 1.91575 -0.00002 -0.00125 -0.00057 -0.00183 1.91392 A3 1.92858 0.00001 0.00019 0.00067 0.00085 1.92943 A4 1.87306 0.00002 -0.00139 -0.00108 -0.00247 1.87059 A5 1.93209 0.00001 0.00319 0.00056 0.00375 1.93584 A6 1.86842 0.00001 0.00058 0.00052 0.00110 1.86953 A7 1.95663 0.00019 0.00271 0.00286 0.00556 1.96219 A8 1.89518 -0.00004 -0.00163 -0.00105 -0.00267 1.89251 A9 1.93407 -0.00002 0.00183 -0.00040 0.00142 1.93549 A10 1.90814 -0.00007 -0.00115 -0.00128 -0.00243 1.90571 A11 1.87833 -0.00006 -0.00150 0.00031 -0.00122 1.87711 A12 1.89035 -0.00001 -0.00035 -0.00055 -0.00090 1.88945 A13 1.95487 0.00016 -0.00100 0.00225 0.00125 1.95612 A14 2.19604 0.00003 -0.00007 0.00001 -0.00006 2.19598 A15 2.13225 -0.00018 0.00106 -0.00224 -0.00117 2.13108 A16 1.86419 0.00006 -0.00189 0.00271 0.00082 1.86501 A17 1.98505 0.00004 0.00028 0.00181 0.00210 1.98715 A18 2.12930 -0.00009 -0.00014 -0.00218 -0.00231 2.12698 A19 2.16855 0.00005 -0.00017 0.00037 0.00021 2.16875 A20 2.25924 0.00009 -0.00005 0.00059 0.00049 2.25972 A21 2.02062 -0.00001 -0.00030 -0.00062 -0.00097 2.01965 A22 2.00200 -0.00008 -0.00024 0.00015 -0.00014 2.00187 A23 2.15437 0.00013 -0.00027 0.00054 0.00027 2.15464 A24 2.04338 -0.00003 0.00019 -0.00020 -0.00001 2.04337 A25 2.08543 -0.00010 0.00008 -0.00033 -0.00026 2.08517 A26 2.08203 0.00004 -0.00008 0.00016 0.00008 2.08211 A27 2.08905 -0.00002 -0.00044 -0.00018 -0.00063 2.08843 A28 2.11210 -0.00002 0.00051 0.00003 0.00054 2.11264 A29 2.11733 0.00001 -0.00008 0.00008 0.00000 2.11733 A30 2.07305 0.00001 0.00011 -0.00004 0.00007 2.07312 A31 2.09281 -0.00002 -0.00002 -0.00005 -0.00007 2.09274 A32 2.08009 -0.00001 0.00020 -0.00015 0.00004 2.08014 A33 2.10254 0.00001 -0.00000 0.00006 0.00006 2.10260 A34 2.10055 -0.00000 -0.00019 0.00009 -0.00010 2.10044 A35 2.09800 0.00001 0.00004 -0.00000 0.00004 2.09804 A36 2.09999 -0.00001 -0.00013 -0.00002 -0.00016 2.09983 A37 2.08520 0.00000 0.00009 0.00002 0.00012 2.08531 A38 2.10349 0.00005 -0.00016 0.00024 0.00009 2.10357 A39 2.08933 -0.00002 0.00013 -0.00034 -0.00021 2.08912 A40 2.09037 -0.00002 0.00003 0.00009 0.00012 2.09049 D1 3.03685 -0.00001 -0.00972 -0.00307 -0.01279 3.02406 D2 0.92681 -0.00002 -0.00891 -0.00257 -0.01147 0.91533 D3 -1.14737 0.00003 -0.00855 -0.00102 -0.00956 -1.15694 D4 0.96523 -0.00001 -0.00636 -0.00128 -0.00765 0.95757 D5 -1.14482 -0.00002 -0.00555 -0.00078 -0.00633 -1.15115 D6 3.06419 0.00003 -0.00520 0.00077 -0.00442 3.05976 D7 -1.09149 -0.00002 -0.00642 -0.00197 -0.00840 -1.09988 D8 3.08166 -0.00003 -0.00560 -0.00147 -0.00708 3.07458 D9 1.00747 0.00002 -0.00525 0.00008 -0.00517 1.00231 D10 2.68911 -0.00001 -0.04427 -0.01516 -0.05944 2.62967 D11 -0.47725 -0.00004 -0.04428 -0.01556 -0.05984 -0.53709 D12 -1.49706 -0.00003 -0.04747 -0.01662 -0.06408 -1.56115 D13 1.61977 -0.00006 -0.04748 -0.01702 -0.06449 1.55528 D14 0.53625 0.00000 -0.04585 -0.01632 -0.06218 0.47407 D15 -2.63010 -0.00003 -0.04587 -0.01672 -0.06259 -2.69269 D16 -1.15073 0.00000 0.03322 0.01436 0.04758 -1.10314 D17 1.98439 0.00011 0.03199 0.01891 0.05089 2.03528 D18 0.95181 0.00004 0.03214 0.01402 0.04616 0.99798 D19 -2.19626 0.00014 0.03091 0.01857 0.04947 -2.14678 D20 3.00139 -0.00005 0.03026 0.01285 0.04311 3.04450 D21 -0.14669 0.00006 0.02902 0.01740 0.04642 -0.10026 D22 3.13577 0.00008 0.00164 0.00351 0.00515 3.14091 D23 0.00038 -0.00003 0.00283 -0.00085 0.00197 0.00236 D24 3.05329 0.00003 -0.00865 0.00146 -0.00721 3.04608 D25 -0.02957 -0.00008 0.00640 -0.00114 0.00527 -0.02430 D26 -0.06290 0.00007 -0.00865 0.00191 -0.00675 -0.06965 D27 3.13743 -0.00004 0.00639 -0.00069 0.00573 -3.14003 D28 0.07069 -0.00013 0.00681 -0.00589 0.00090 0.07159 D29 -3.07578 -0.00011 0.00536 -0.00502 0.00032 -3.07546 D30 -3.12912 -0.00002 -0.00818 -0.00334 -0.01150 -3.14062 D31 0.00760 -0.00000 -0.00963 -0.00247 -0.01208 -0.00448 D32 3.13874 0.00000 -0.00112 0.00085 -0.00027 3.13848 D33 -0.00298 -0.00001 -0.00137 0.00134 -0.00003 -0.00301 D34 0.00214 -0.00002 0.00036 -0.00003 0.00033 0.00246 D35 -3.13958 -0.00002 0.00011 0.00045 0.00056 -3.13902 D36 -3.13797 -0.00000 0.00101 -0.00107 -0.00006 -3.13803 D37 0.00457 -0.00001 -0.00044 -0.00067 -0.00111 0.00345 D38 -0.00105 0.00001 -0.00038 -0.00024 -0.00062 -0.00167 D39 3.14148 0.00000 -0.00183 0.00016 -0.00167 3.13982 D40 -0.00168 0.00001 0.00016 -0.00004 0.00012 -0.00156 D41 3.14094 0.00001 -0.00068 0.00052 -0.00016 3.14077 D42 3.14004 0.00002 0.00041 -0.00053 -0.00011 3.13993 D43 -0.00052 0.00001 -0.00043 0.00003 -0.00040 -0.00092 D44 0.00010 0.00000 -0.00066 0.00037 -0.00029 -0.00019 D45 -3.14046 -0.00001 -0.00088 0.00034 -0.00054 -3.14100 D46 3.14066 0.00001 0.00019 -0.00019 0.00000 3.14066 D47 0.00010 -0.00001 -0.00003 -0.00021 -0.00025 -0.00015 D48 0.00102 -0.00001 0.00063 -0.00064 -0.00001 0.00101 D49 -3.14119 -0.00001 0.00066 -0.00029 0.00038 -3.14081 D50 3.14158 0.00000 0.00086 -0.00061 0.00025 -3.14136 D51 -0.00063 0.00000 0.00089 -0.00026 0.00063 -0.00000 D52 -0.00054 -0.00000 -0.00012 0.00058 0.00046 -0.00008 D53 3.14011 0.00001 0.00133 0.00018 0.00151 -3.14157 D54 -3.14152 -0.00000 -0.00015 0.00023 0.00008 -3.14144 D55 -0.00087 0.00001 0.00130 -0.00017 0.00113 0.00025 Item Value Threshold Converged? Maximum Force 0.000199 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.127266 0.001800 NO RMS Displacement 0.032681 0.001200 NO Predicted change in Energy=-9.887654D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.043531 -0.195888 -0.000089 2 6 0 0.014164 0.144758 1.494630 3 6 0 1.390043 0.150378 2.110251 4 8 0 1.975718 -1.074330 2.062584 5 1 0 2.849429 -0.984568 2.474563 6 8 0 1.941843 1.105321 2.594127 7 1 0 -0.604404 -0.595687 2.005312 8 1 0 -0.423679 1.127699 1.660358 9 6 0 -1.369569 -0.357308 -0.559987 10 7 0 -1.480510 -0.032659 -1.888345 11 6 0 -2.589762 -0.157459 -2.753429 12 6 0 -3.850317 -0.589916 -2.332365 13 6 0 -4.884573 -0.677467 -3.258842 14 6 0 -4.689285 -0.341827 -4.593242 15 6 0 -3.432910 0.090277 -5.007413 16 6 0 -2.391470 0.182072 -4.096650 17 1 0 -1.414367 0.519973 -4.427335 18 1 0 -3.260504 0.357276 -6.043143 19 1 0 -5.504173 -0.414555 -5.302700 20 1 0 -5.858302 -1.014474 -2.923454 21 1 0 -4.007019 -0.849919 -1.298001 22 1 0 -0.634700 0.291745 -2.331715 23 8 0 -2.289382 -0.765426 0.124797 24 1 0 0.561453 -1.147949 -0.150577 25 1 0 0.599281 0.564221 -0.556135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533325 0.000000 3 C 2.527158 1.507336 0.000000 4 O 2.959667 2.378327 1.358380 0.000000 5 H 3.823478 3.205366 1.884313 0.970131 0.000000 6 O 3.467952 2.418165 1.204382 2.243783 2.281588 7 H 2.145063 1.091642 2.132004 2.624768 3.507190 8 H 2.174224 1.088735 2.108825 3.281436 3.979678 9 C 1.528527 2.527496 3.873419 4.310794 5.234682 10 N 2.432048 3.702708 4.925682 5.351676 6.220086 11 C 3.810064 4.991770 6.291978 6.699123 7.589520 12 C 4.555966 5.488156 6.909866 7.313886 8.255235 13 C 5.927698 6.875258 8.299596 8.691299 9.632291 14 C 6.596810 7.708527 9.062964 9.447690 10.353704 15 C 6.102526 7.359474 8.598001 8.977440 9.828685 16 C 4.780575 6.086943 7.268181 7.654217 8.485807 17 H 4.715764 6.103373 7.123296 7.493566 8.251048 18 H 6.909496 8.221109 9.388729 9.755528 10.568025 19 H 7.677403 8.773173 10.139093 10.518150 11.427747 20 H 6.636850 7.439701 8.901324 9.286336 10.245197 21 H 4.303405 4.995807 6.461041 6.865642 7.826957 22 H 2.476744 3.883754 4.883711 5.290587 6.071939 23 O 2.404673 2.830406 4.280057 4.694840 5.654803 24 H 1.094217 2.162712 2.735609 2.627480 3.486099 25 H 1.093531 2.173464 2.811794 3.381881 4.080079 6 7 8 9 10 6 O 0.000000 7 H 3.118253 0.000000 8 H 2.543249 1.766837 0.000000 9 C 4.801371 2.687576 2.833705 0.000000 10 N 5.753265 4.030525 3.880286 1.371948 0.000000 11 C 7.122247 5.174873 5.081837 2.517935 1.412226 12 C 7.790589 5.417697 5.534789 3.057702 2.474606 13 C 9.167090 6.785121 6.881623 4.443149 3.725813 14 C 9.885564 7.764768 7.711188 5.223782 4.208122 15 C 9.364918 7.592715 7.388565 4.923140 3.681788 16 C 8.024742 6.405659 6.157074 3.720645 2.398451 17 H 7.804339 6.578730 6.197645 3.965856 2.599279 18 H 10.110708 8.528813 8.245306 5.843909 4.536824 19 H 10.959610 8.800431 8.756378 6.292182 5.290891 20 H 9.786700 7.216063 7.425320 5.115327 4.604397 21 H 7.372963 4.749137 5.050069 2.782710 2.720233 22 H 5.618220 4.426992 4.084116 2.024926 1.008569 23 O 5.244096 2.530672 3.069644 1.217187 2.289970 24 H 3.810000 2.512385 3.070594 2.126400 2.904018 25 H 3.466903 3.058636 2.505353 2.173845 2.540980 11 12 13 14 15 11 C 0.000000 12 C 1.397610 0.000000 13 C 2.406659 1.391298 0.000000 14 C 2.797660 2.424248 1.389754 0.000000 15 C 2.419239 2.791554 2.398804 1.391665 0.000000 16 C 1.399587 2.415968 2.767001 2.408532 1.386547 17 H 2.154630 3.399207 3.852476 3.390474 2.143746 18 H 3.396626 3.874910 3.385355 2.152296 1.083397 19 H 3.880551 3.404244 2.151832 1.082895 2.152250 20 H 3.383303 2.135800 1.083609 2.146450 3.383178 21 H 2.146250 1.077992 2.155165 3.403272 3.869536 22 H 2.049852 3.334295 4.456496 4.685678 3.876845 23 O 2.957032 2.916328 4.265181 5.310260 5.327238 24 H 4.205480 4.953314 6.288232 6.925125 6.409134 25 H 3.939406 4.928078 6.238515 6.714766 6.024704 16 17 18 19 20 16 C 0.000000 17 H 1.085477 0.000000 18 H 2.138867 2.458765 0.000000 19 H 3.391083 4.285572 2.485565 0.000000 20 H 3.850589 4.936067 4.285175 2.479137 0.000000 21 H 3.392262 4.288495 4.952876 4.297514 2.469094 22 H 2.492642 2.247575 4.546849 5.747815 5.416861 23 O 4.327677 4.810386 6.344055 6.317889 4.700112 24 H 5.104919 4.997648 7.182993 7.992125 6.994278 25 H 4.650363 4.363820 6.711782 7.793589 7.056689 21 22 23 24 25 21 H 0.000000 22 H 3.707358 0.000000 23 O 2.231988 3.144843 0.000000 24 H 4.719782 2.874171 2.889536 0.000000 25 H 4.875260 2.179366 3.252077 1.759953 0.000000 Stoichiometry C10H11NO3 Framework group C1[X(C10H11NO3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.750237 -0.366151 0.207335 2 6 0 2.861467 0.483338 -0.420857 3 6 0 4.233424 -0.089045 -0.171509 4 8 0 4.544100 -0.112944 1.150650 5 1 0 5.433989 -0.492301 1.223718 6 8 0 4.993253 -0.491406 -1.014896 7 1 0 2.809355 1.487983 0.003001 8 1 0 2.728891 0.560589 -1.498725 9 6 0 0.390102 0.320137 0.083088 10 7 0 -0.666988 -0.551639 0.013748 11 6 0 -2.053249 -0.282437 -0.000223 12 6 0 -2.587055 1.008988 -0.024432 13 6 0 -3.968380 1.174497 -0.040505 14 6 0 -4.826901 0.081646 -0.034814 15 6 0 -4.290713 -1.202390 -0.012804 16 6 0 -2.916254 -1.384273 0.004404 17 1 0 -2.505612 -2.388933 0.021505 18 1 0 -4.943069 -2.067354 -0.008760 19 1 0 -5.900013 0.226278 -0.048069 20 1 0 -4.373237 2.179473 -0.058463 21 1 0 -1.925089 1.859770 -0.030465 22 1 0 -0.428089 -1.531369 0.030061 23 8 0 0.280146 1.532331 0.076737 24 1 0 1.948278 -0.500067 1.275116 25 1 0 1.727461 -1.362308 -0.243178 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6084702 0.2298903 0.2197773 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 472 symmetry adapted cartesian basis functions of A symmetry. There are 444 symmetry adapted basis functions of A symmetry. 444 basis functions, 676 primitive gaussians, 472 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 812.3247890403 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 444 RedAO= T EigKep= 1.27D-06 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122261/Gau-1318114.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999967 0.008171 0.000065 -0.000081 Ang= 0.94 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. SCF Done: E(RB3LYP) = -668.362292650 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0039 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 -0.000093766 -0.000167699 0.000081042 2 6 0.000188756 0.000001714 -0.000234600 3 6 0.000212261 0.000004999 -0.000212981 4 8 -0.000070765 -0.000158536 -0.000038796 5 1 -0.000087707 0.000084170 0.000015793 6 8 -0.000155536 0.000091885 0.000174828 7 1 -0.000045846 0.000001515 0.000140601 8 1 -0.000014581 0.000001816 0.000059299 9 6 -0.000137683 0.000242759 0.000121174 10 7 0.000399151 -0.000567986 -0.000023146 11 6 -0.000237123 0.000270778 0.000000417 12 6 0.000084551 0.000008829 -0.000130973 13 6 0.000039209 -0.000057630 0.000147991 14 6 0.000056830 0.000026798 -0.000072963 15 6 -0.000048566 -0.000002651 -0.000011454 16 6 -0.000042596 -0.000005264 0.000102687 17 1 0.000023308 -0.000017136 -0.000029219 18 1 0.000009927 -0.000001279 -0.000007814 19 1 -0.000013722 0.000003423 -0.000004191 20 1 -0.000012280 0.000013649 -0.000001914 21 1 -0.000044976 -0.000055698 0.000032803 22 1 -0.000080783 0.000151787 -0.000023542 23 8 0.000050133 0.000036024 -0.000078277 24 1 -0.000003386 0.000057007 -0.000014785 25 1 0.000025191 0.000036727 0.000008021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000567986 RMS 0.000126182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000186736 RMS 0.000063309 Search for a local minimum. Step number 14 out of a maximum of 130 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 13 14 DE= -1.56D-05 DEPred=-9.89D-06 R= 1.58D+00 TightC=F SS= 1.41D+00 RLast= 1.95D-01 DXNew= 1.2399D+00 5.8353D-01 Trust test= 1.58D+00 RLast= 1.95D-01 DXMaxT set to 7.37D-01 ITU= 1 1 1 1 1 1 1 0 1 0 -1 1 1 0 Eigenvalues --- 0.00054 0.00171 0.00289 0.00646 0.01348 Eigenvalues --- 0.01983 0.02417 0.02440 0.02801 0.02828 Eigenvalues --- 0.02843 0.02843 0.02853 0.02865 0.02869 Eigenvalues --- 0.02877 0.03700 0.04069 0.04375 0.05161 Eigenvalues --- 0.05351 0.06135 0.09193 0.09363 0.12754 Eigenvalues --- 0.12789 0.14995 0.16000 0.16000 0.16003 Eigenvalues --- 0.16021 0.16050 0.16575 0.21256 0.21880 Eigenvalues --- 0.22007 0.22114 0.22277 0.23884 0.24992 Eigenvalues --- 0.25092 0.25322 0.26126 0.28832 0.29407 Eigenvalues --- 0.30951 0.31888 0.32039 0.32057 0.32156 Eigenvalues --- 0.32645 0.33216 0.33232 0.33251 0.33910 Eigenvalues --- 0.35108 0.43981 0.44657 0.50314 0.50512 Eigenvalues --- 0.51075 0.53297 0.55570 0.56621 0.56677 Eigenvalues --- 0.56922 0.60297 1.00900 1.01324 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.32667064D-05. 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: 1.49818 -1.01631 1.39277 -1.19310 0.31845 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00791588 RMS(Int)= 0.00004843 Iteration 2 RMS(Cart)= 0.00009982 RMS(Int)= 0.00003167 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89756 -0.00009 0.00073 -0.00091 -0.00018 2.89738 R2 2.88850 -0.00005 0.00009 -0.00022 -0.00013 2.88837 R3 2.06777 -0.00005 -0.00040 0.00022 -0.00017 2.06760 R4 2.06647 0.00003 -0.00016 0.00032 0.00016 2.06663 R5 2.84845 -0.00012 0.00077 -0.00116 -0.00039 2.84806 R6 2.06290 0.00009 0.00008 0.00014 0.00022 2.06313 R7 2.05741 0.00002 -0.00010 0.00004 -0.00007 2.05734 R8 2.56697 -0.00000 0.00055 -0.00051 0.00004 2.56700 R9 2.27595 0.00007 -0.00032 0.00034 0.00002 2.27598 R10 1.83328 -0.00006 0.00017 -0.00034 -0.00016 1.83312 R11 2.59261 -0.00005 0.00067 -0.00069 -0.00002 2.59259 R12 2.30015 -0.00009 -0.00006 -0.00002 -0.00008 2.30007 R13 2.66872 0.00011 -0.00059 0.00064 0.00005 2.66877 R14 1.90592 -0.00001 -0.00010 0.00013 0.00003 1.90595 R15 2.64110 -0.00005 0.00055 -0.00058 -0.00003 2.64107 R16 2.64484 -0.00005 0.00016 -0.00023 -0.00008 2.64476 R17 2.62917 -0.00008 -0.00003 -0.00009 -0.00012 2.62905 R18 2.03711 0.00005 -0.00024 0.00040 0.00016 2.03727 R19 2.62625 0.00007 -0.00004 0.00016 0.00012 2.62637 R20 2.04772 0.00001 -0.00004 0.00006 0.00002 2.04774 R21 2.62987 -0.00004 0.00004 -0.00006 -0.00002 2.62984 R22 2.04638 0.00001 -0.00008 0.00010 0.00003 2.04640 R23 2.62019 0.00002 0.00003 0.00002 0.00005 2.62024 R24 2.04732 0.00001 -0.00004 0.00006 0.00002 2.04735 R25 2.05125 0.00002 -0.00015 0.00020 0.00005 2.05131 A1 1.94210 -0.00009 -0.00021 -0.00031 -0.00051 1.94159 A2 1.91392 0.00003 -0.00031 0.00082 0.00052 1.91444 A3 1.92943 0.00001 0.00016 -0.00052 -0.00035 1.92908 A4 1.87059 0.00004 0.00104 0.00039 0.00143 1.87202 A5 1.93584 0.00004 -0.00123 0.00026 -0.00097 1.93486 A6 1.86953 -0.00002 0.00058 -0.00059 -0.00003 1.86949 A7 1.96219 0.00017 0.00048 0.00031 0.00079 1.96298 A8 1.89251 0.00000 -0.00020 0.00081 0.00060 1.89311 A9 1.93549 0.00001 -0.00078 0.00107 0.00030 1.93579 A10 1.90571 -0.00010 -0.00059 -0.00043 -0.00102 1.90469 A11 1.87711 -0.00008 0.00067 -0.00094 -0.00024 1.87687 A12 1.88945 -0.00002 0.00040 -0.00090 -0.00049 1.88896 A13 1.95612 -0.00006 0.00102 -0.00140 -0.00038 1.95574 A14 2.19598 -0.00013 0.00021 -0.00076 -0.00055 2.19543 A15 2.13108 0.00019 -0.00123 0.00216 0.00094 2.13201 A16 1.86501 -0.00018 0.00143 -0.00275 -0.00132 1.86369 A17 1.98715 0.00010 0.00080 -0.00048 0.00030 1.98745 A18 2.12698 -0.00001 -0.00119 0.00126 0.00006 2.12704 A19 2.16875 -0.00009 0.00051 -0.00081 -0.00032 2.16843 A20 2.25972 -0.00018 0.00085 -0.00169 -0.00064 2.25908 A21 2.01965 0.00017 -0.00152 0.00206 0.00073 2.02038 A22 2.00187 0.00003 0.00032 -0.00007 0.00044 2.00231 A23 2.15464 -0.00003 -0.00012 -0.00025 -0.00037 2.15427 A24 2.04337 0.00003 0.00029 0.00003 0.00032 2.04369 A25 2.08517 -0.00000 -0.00017 0.00023 0.00005 2.08522 A26 2.08211 0.00003 0.00001 0.00002 0.00003 2.08215 A27 2.08843 0.00004 -0.00072 0.00085 0.00013 2.08855 A28 2.11264 -0.00006 0.00072 -0.00088 -0.00016 2.11248 A29 2.11733 -0.00001 0.00005 -0.00011 -0.00006 2.11727 A30 2.07312 0.00001 -0.00000 0.00006 0.00005 2.07317 A31 2.09274 -0.00000 -0.00005 0.00005 0.00000 2.09274 A32 2.08014 -0.00001 0.00001 0.00002 0.00002 2.08016 A33 2.10260 0.00000 0.00004 -0.00008 -0.00003 2.10257 A34 2.10044 0.00001 -0.00005 0.00006 0.00001 2.10045 A35 2.09804 -0.00002 0.00009 -0.00010 -0.00002 2.09803 A36 2.09983 0.00002 -0.00016 0.00020 0.00004 2.09987 A37 2.08531 0.00000 0.00007 -0.00009 -0.00002 2.08529 A38 2.10357 0.00001 0.00002 -0.00006 -0.00004 2.10353 A39 2.08912 0.00001 -0.00030 0.00035 0.00005 2.08917 A40 2.09049 -0.00003 0.00028 -0.00029 -0.00001 2.09048 D1 3.02406 0.00001 0.00201 0.00290 0.00492 3.02897 D2 0.91533 0.00001 0.00260 0.00269 0.00530 0.92063 D3 -1.15694 0.00003 0.00270 0.00266 0.00535 -1.15158 D4 0.95757 -0.00001 0.00102 0.00209 0.00313 0.96070 D5 -1.15115 -0.00000 0.00162 0.00189 0.00350 -1.14765 D6 3.05976 0.00001 0.00171 0.00185 0.00356 3.06332 D7 -1.09988 -0.00001 0.00041 0.00263 0.00306 -1.09683 D8 3.07458 -0.00000 0.00101 0.00243 0.00343 3.07801 D9 1.00231 0.00001 0.00110 0.00240 0.00349 1.00580 D10 2.62967 0.00000 0.01395 0.00162 0.01557 2.64524 D11 -0.53709 -0.00000 0.01695 0.00038 0.01733 -0.51976 D12 -1.56115 0.00001 0.01414 0.00268 0.01681 -1.54433 D13 1.55528 0.00001 0.01715 0.00144 0.01857 1.57385 D14 0.47407 0.00003 0.01474 0.00233 0.01708 0.49116 D15 -2.69269 0.00003 0.01775 0.00109 0.01885 -2.67384 D16 -1.10314 -0.00003 0.00241 0.00177 0.00418 -1.09897 D17 2.03528 0.00011 0.00061 0.00475 0.00536 2.04064 D18 0.99798 0.00003 0.00204 0.00269 0.00474 1.00272 D19 -2.14678 0.00017 0.00025 0.00567 0.00592 -2.14086 D20 3.04450 -0.00010 0.00260 0.00088 0.00347 3.04797 D21 -0.10026 0.00004 0.00081 0.00385 0.00465 -0.09561 D22 3.14091 0.00009 -0.00047 0.00207 0.00159 -3.14068 D23 0.00236 -0.00004 0.00124 -0.00078 0.00046 0.00282 D24 3.04608 0.00010 0.01187 -0.00150 0.01040 3.05648 D25 -0.02430 -0.00008 0.00692 -0.00718 -0.00026 -0.02456 D26 -0.06965 0.00011 0.00884 -0.00027 0.00858 -0.06107 D27 -3.14003 -0.00008 0.00389 -0.00594 -0.00208 3.14107 D28 0.07159 -0.00015 -0.01950 -0.00232 -0.02179 0.04980 D29 -3.07546 -0.00012 -0.01827 -0.00163 -0.01988 -3.09534 D30 -3.14062 0.00004 -0.01457 0.00338 -0.01121 3.13135 D31 -0.00448 0.00007 -0.01334 0.00407 -0.00930 -0.01378 D32 3.13848 0.00001 0.00153 0.00005 0.00158 3.14006 D33 -0.00301 0.00000 0.00325 -0.00101 0.00224 -0.00077 D34 0.00246 -0.00002 0.00027 -0.00065 -0.00038 0.00209 D35 -3.13902 -0.00003 0.00200 -0.00171 0.00028 -3.13874 D36 -3.13803 -0.00001 -0.00214 0.00033 -0.00181 -3.13985 D37 0.00345 -0.00000 -0.00299 0.00100 -0.00198 0.00147 D38 -0.00167 0.00002 -0.00097 0.00099 0.00002 -0.00165 D39 3.13982 0.00003 -0.00181 0.00166 -0.00015 3.13967 D40 -0.00156 0.00000 0.00050 -0.00009 0.00042 -0.00114 D41 3.14077 0.00001 0.00004 0.00028 0.00032 3.14109 D42 3.13993 0.00001 -0.00124 0.00099 -0.00025 3.13967 D43 -0.00092 0.00002 -0.00170 0.00135 -0.00035 -0.00128 D44 -0.00019 0.00001 -0.00059 0.00050 -0.00009 -0.00028 D45 -3.14100 0.00000 -0.00052 0.00040 -0.00013 -3.14112 D46 3.14066 0.00000 -0.00012 0.00013 0.00001 3.14067 D47 -0.00015 -0.00000 -0.00005 0.00002 -0.00003 -0.00018 D48 0.00101 -0.00001 -0.00011 -0.00017 -0.00027 0.00074 D49 -3.14081 -0.00001 0.00058 -0.00062 -0.00004 -3.14085 D50 -3.14136 -0.00000 -0.00018 -0.00006 -0.00024 3.14158 D51 -0.00000 -0.00001 0.00051 -0.00052 -0.00000 -0.00001 D52 -0.00008 -0.00001 0.00088 -0.00058 0.00031 0.00023 D53 -3.14157 -0.00001 0.00172 -0.00125 0.00048 -3.14109 D54 -3.14144 -0.00000 0.00020 -0.00012 0.00008 -3.14137 D55 0.00025 -0.00001 0.00104 -0.00080 0.00025 0.00050 Item Value Threshold Converged? Maximum Force 0.000187 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.042065 0.001800 NO RMS Displacement 0.007908 0.001200 NO Predicted change in Energy=-4.162937D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.043674 -0.195157 0.000322 2 6 0 0.012487 0.141585 1.495789 3 6 0 1.387509 0.151753 2.112757 4 8 0 1.980295 -1.069244 2.057802 5 1 0 2.852202 -0.976200 2.472659 6 8 0 1.932002 1.107120 2.604047 7 1 0 -0.602716 -0.602753 2.005126 8 1 0 -0.429895 1.121993 1.664214 9 6 0 -1.368992 -0.354155 -0.561172 10 7 0 -1.475005 -0.044601 -1.893521 11 6 0 -2.586935 -0.162477 -2.756173 12 6 0 -3.847430 -0.593110 -2.333110 13 6 0 -4.884210 -0.675681 -3.257125 14 6 0 -4.691336 -0.337276 -4.591242 15 6 0 -3.434903 0.092623 -5.007484 16 6 0 -2.391053 0.179851 -4.098995 17 1 0 -1.414000 0.516493 -4.431203 18 1 0 -3.264337 0.361674 -6.043000 19 1 0 -5.508172 -0.406236 -5.298855 20 1 0 -5.857978 -1.011026 -2.920153 21 1 0 -4.002433 -0.855054 -1.298891 22 1 0 -0.626606 0.269485 -2.339402 23 8 0 -2.293465 -0.746550 0.126446 24 1 0 0.562735 -1.146092 -0.152671 25 1 0 0.599101 0.567321 -0.552964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533228 0.000000 3 C 2.527572 1.507130 0.000000 4 O 2.957660 2.377864 1.358400 0.000000 5 H 3.822343 3.204325 1.883383 0.970044 0.000000 6 O 3.470028 2.417650 1.204394 2.244388 2.281283 7 H 2.145505 1.091759 2.131164 2.625325 3.506352 8 H 2.174324 1.088700 2.108439 3.281074 3.978461 9 C 1.528457 2.526921 3.873518 4.311392 5.235413 10 N 2.432220 3.706038 4.927759 5.348079 6.217405 11 C 3.810438 4.992858 6.292967 6.697475 7.588613 12 C 4.554554 5.486273 6.908338 7.312263 8.253922 13 C 5.926711 6.872827 8.297876 8.690499 9.631864 14 C 6.597195 7.707606 9.062842 9.447551 10.354317 15 C 6.104215 7.360670 8.599826 8.977337 9.829680 16 C 4.782565 6.089341 7.270777 7.653435 8.486154 17 H 4.719075 6.107753 7.127756 7.492862 8.251783 18 H 6.911928 8.223099 9.391492 9.755854 10.569693 19 H 7.677814 8.771828 10.138726 10.518418 11.428786 20 H 6.635082 7.435820 8.898277 9.285578 10.244553 21 H 4.300512 4.992305 6.457901 6.863403 7.824659 22 H 2.477797 3.890178 4.887970 5.284272 6.067105 23 O 2.404612 2.825118 4.278077 4.700988 5.659977 24 H 1.094124 2.162939 2.738032 2.627084 3.487532 25 H 1.093616 2.173190 2.810757 3.376706 4.075943 6 7 8 9 10 6 O 0.000000 7 H 3.115633 0.000000 8 H 2.542059 1.766589 0.000000 9 C 4.801093 2.689770 2.830770 0.000000 10 N 5.758670 4.033840 3.887245 1.371939 0.000000 11 C 7.124930 5.176962 5.083553 2.517569 1.412251 12 C 7.788975 5.417430 5.531701 3.056062 2.474368 13 C 9.164740 6.784379 6.876928 4.441655 3.725635 14 C 9.885700 7.765266 7.708442 5.222999 4.208104 15 C 9.368473 7.594836 7.389265 4.923139 3.681956 16 C 8.029907 6.408659 6.160223 3.721017 2.398674 17 H 7.812766 6.583101 6.203966 3.967013 2.599688 18 H 10.115783 8.531511 8.247018 5.844244 4.537064 19 H 10.959120 8.800583 8.752641 6.291357 5.290890 20 H 9.781979 7.214072 7.418240 5.113440 4.604172 21 H 7.368892 4.747448 5.044971 2.780313 2.719983 22 H 5.629014 4.431286 4.098098 2.025381 1.008584 23 O 5.237286 2.531550 3.054354 1.217145 2.289733 24 H 3.814623 2.511887 3.070927 2.127347 2.897624 25 H 3.469111 3.058964 2.506466 2.173148 2.544299 11 12 13 14 15 11 C 0.000000 12 C 1.397595 0.000000 13 C 2.406616 1.391235 0.000000 14 C 2.797594 2.424209 1.389815 0.000000 15 C 2.419200 2.791538 2.398862 1.391652 0.000000 16 C 1.399547 2.415958 2.767041 2.408533 1.386573 17 H 2.154646 3.399233 3.852544 3.390496 2.143785 18 H 3.396593 3.874906 3.385439 2.152315 1.083409 19 H 3.880500 3.404208 2.151881 1.082910 2.152255 20 H 3.383289 2.135785 1.083619 2.146515 3.383236 21 H 2.146385 1.078077 2.155084 3.403271 3.869606 22 H 2.050166 3.334338 4.456764 4.686253 3.877690 23 O 2.955801 2.913377 4.262105 5.307907 5.325818 24 H 4.203111 4.950723 6.287140 6.925342 6.409738 25 H 3.941771 4.928199 6.238929 6.716748 6.028373 16 17 18 19 20 16 C 0.000000 17 H 1.085505 0.000000 18 H 2.138888 2.458782 0.000000 19 H 3.391105 4.285615 2.485605 0.000000 20 H 3.850640 4.936144 4.285260 2.479185 0.000000 21 H 3.392368 4.288648 4.952957 4.297488 2.468981 22 H 2.493486 2.248696 4.547831 5.748448 5.417032 23 O 4.326904 4.810499 6.342935 6.315382 4.696538 24 H 5.104553 4.997750 7.184415 7.992904 6.993051 25 H 4.654620 4.369885 6.716319 7.795517 7.056106 21 22 23 24 25 21 H 0.000000 22 H 3.707217 0.000000 23 O 2.227988 3.145020 0.000000 24 H 4.715854 2.863596 2.897484 0.000000 25 H 4.873774 2.186876 3.248813 1.759926 0.000000 Stoichiometry C10H11NO3 Framework group C1[X(C10H11NO3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.750527 -0.368548 0.205356 2 6 0 2.861486 0.488648 -0.412520 3 6 0 4.233756 -0.086278 -0.172156 4 8 0 4.543360 -0.131825 1.149706 5 1 0 5.434165 -0.510081 1.215842 6 8 0 4.994453 -0.472393 -1.022345 7 1 0 2.810677 1.487924 0.024292 8 1 0 2.728224 0.580404 -1.489130 9 6 0 0.389850 0.317092 0.084379 10 7 0 -0.667767 -0.554696 0.023970 11 6 0 -2.053643 -0.283773 0.004005 12 6 0 -2.585386 1.008615 -0.012001 13 6 0 -3.966304 1.176419 -0.033039 14 6 0 -4.826504 0.084817 -0.039801 15 6 0 -4.292365 -1.200168 -0.025528 16 6 0 -2.918241 -1.384290 -0.003948 17 1 0 -2.509176 -2.389713 0.006613 18 1 0 -4.946017 -2.064160 -0.031182 19 1 0 -5.899339 0.231218 -0.056671 20 1 0 -4.369583 2.182131 -0.044867 21 1 0 -1.922167 1.858544 -0.008604 22 1 0 -0.429738 -1.534598 0.043336 23 8 0 0.279898 1.529189 0.071185 24 1 0 1.947085 -0.513944 1.271815 25 1 0 1.729481 -1.359823 -0.256084 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6105732 0.2298700 0.2197861 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 472 symmetry adapted cartesian basis functions of A symmetry. There are 444 symmetry adapted basis functions of A symmetry. 444 basis functions, 676 primitive gaussians, 472 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 812.3694196479 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 444 RedAO= T EigKep= 1.26D-06 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122261/Gau-1318114.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999993 -0.003771 0.000016 0.000064 Ang= -0.43 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. SCF Done: E(RB3LYP) = -668.362300148 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0039 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 -0.000057491 -0.000092468 0.000093300 2 6 0.000102819 -0.000032740 -0.000203854 3 6 -0.000071625 0.000079390 -0.000299987 4 8 0.000074549 0.000046423 0.000070931 5 1 0.000064633 -0.000045595 0.000036689 6 8 0.000004555 -0.000099951 0.000171173 7 1 -0.000058387 0.000075752 0.000078287 8 1 -0.000049168 -0.000014034 0.000022175 9 6 -0.000148027 0.000395402 0.000132457 10 7 0.000319561 -0.000501590 0.000005225 11 6 -0.000143727 0.000139818 0.000024848 12 6 -0.000015502 -0.000007062 -0.000068659 13 6 0.000029075 -0.000016344 0.000057928 14 6 0.000025656 0.000011008 -0.000056293 15 6 -0.000040760 0.000002906 -0.000000907 16 6 -0.000006807 -0.000010057 0.000077723 17 1 0.000010179 -0.000027319 -0.000021621 18 1 0.000005311 -0.000000449 0.000000243 19 1 -0.000005475 0.000003349 -0.000001832 20 1 -0.000004044 0.000010926 -0.000005028 21 1 -0.000025502 -0.000026537 -0.000060035 22 1 -0.000078717 0.000191413 0.000002816 23 8 0.000017271 -0.000082405 -0.000015643 24 1 0.000034772 0.000011806 -0.000018250 25 1 0.000016852 -0.000011641 -0.000021685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000501590 RMS 0.000111003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000227349 RMS 0.000060765 Search for a local minimum. Step number 15 out of a maximum of 130 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 13 14 15 DE= -7.50D-06 DEPred=-4.16D-06 R= 1.80D+00 TightC=F SS= 1.41D+00 RLast= 5.83D-02 DXNew= 1.2399D+00 1.7499D-01 Trust test= 1.80D+00 RLast= 5.83D-02 DXMaxT set to 7.37D-01 ITU= 1 1 1 1 1 1 1 1 0 1 0 -1 1 1 0 Eigenvalues --- 0.00046 0.00157 0.00289 0.00673 0.00999 Eigenvalues --- 0.01868 0.02402 0.02436 0.02776 0.02827 Eigenvalues --- 0.02840 0.02844 0.02850 0.02864 0.02868 Eigenvalues --- 0.02874 0.03798 0.04048 0.04443 0.05123 Eigenvalues --- 0.05391 0.05505 0.09172 0.09211 0.12737 Eigenvalues --- 0.12797 0.14621 0.15990 0.15999 0.16001 Eigenvalues --- 0.16022 0.16029 0.16541 0.21339 0.21890 Eigenvalues --- 0.22004 0.22082 0.22319 0.23798 0.24823 Eigenvalues --- 0.25023 0.25415 0.27287 0.28799 0.30199 Eigenvalues --- 0.31182 0.31939 0.32036 0.32130 0.32237 Eigenvalues --- 0.32958 0.33211 0.33233 0.33249 0.34341 Eigenvalues --- 0.35661 0.44648 0.44764 0.50276 0.50543 Eigenvalues --- 0.51036 0.53304 0.55491 0.56597 0.56705 Eigenvalues --- 0.56800 0.59880 1.00865 1.01211 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-2.51403232D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.92920 -0.47868 -1.15316 -1.85040 1.51035 RFO-DIIS coefs: 0.04270 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02935957 RMS(Int)= 0.00034526 Iteration 2 RMS(Cart)= 0.00065117 RMS(Int)= 0.00005989 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00005989 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89738 -0.00012 0.00020 -0.00050 -0.00029 2.89709 R2 2.88837 0.00002 -0.00015 0.00004 -0.00012 2.88825 R3 2.06760 0.00001 -0.00031 -0.00022 -0.00052 2.06707 R4 2.06663 0.00001 0.00026 -0.00021 0.00005 2.06669 R5 2.84806 0.00006 -0.00053 0.00077 0.00024 2.84830 R6 2.06313 0.00002 0.00120 -0.00023 0.00098 2.06411 R7 2.05734 0.00001 0.00062 -0.00035 0.00027 2.05761 R8 2.56700 0.00006 0.00116 -0.00023 0.00093 2.56793 R9 2.27598 -0.00001 -0.00041 0.00005 -0.00036 2.27562 R10 1.83312 0.00007 -0.00009 0.00022 0.00013 1.83325 R11 2.59259 -0.00001 0.00014 0.00002 0.00016 2.59275 R12 2.30007 0.00000 -0.00034 0.00033 -0.00001 2.30006 R13 2.66877 0.00016 -0.00168 0.00130 -0.00038 2.66839 R14 1.90595 -0.00001 0.00041 -0.00044 -0.00003 1.90592 R15 2.64107 0.00002 0.00035 0.00019 0.00053 2.64161 R16 2.64476 -0.00003 -0.00091 0.00064 -0.00027 2.64449 R17 2.62905 -0.00002 -0.00208 0.00130 -0.00079 2.62827 R18 2.03727 -0.00005 0.00081 -0.00078 0.00003 2.03730 R19 2.62637 0.00002 -0.00082 0.00077 -0.00006 2.62631 R20 2.04774 -0.00000 0.00045 -0.00032 0.00013 2.04787 R21 2.62984 -0.00005 -0.00130 0.00080 -0.00050 2.62934 R22 2.04640 0.00001 0.00044 -0.00031 0.00013 2.04653 R23 2.62024 0.00001 -0.00127 0.00100 -0.00028 2.61997 R24 2.04735 0.00000 0.00041 -0.00028 0.00013 2.04747 R25 2.05131 0.00001 0.00075 -0.00055 0.00020 2.05151 A1 1.94159 0.00003 -0.00245 0.00095 -0.00149 1.94010 A2 1.91444 -0.00000 -0.00085 0.00015 -0.00069 1.91376 A3 1.92908 -0.00000 -0.00068 0.00085 0.00017 1.92925 A4 1.87202 -0.00000 0.00149 -0.00136 0.00014 1.87216 A5 1.93486 -0.00002 0.00145 0.00018 0.00163 1.93649 A6 1.86949 -0.00002 0.00119 -0.00090 0.00028 1.86977 A7 1.96298 0.00009 0.00673 0.00055 0.00727 1.97025 A8 1.89311 0.00001 -0.00047 -0.00059 -0.00105 1.89206 A9 1.93579 -0.00000 0.00272 -0.00063 0.00208 1.93786 A10 1.90469 -0.00004 -0.00379 -0.00057 -0.00437 1.90032 A11 1.87687 -0.00002 -0.00208 0.00097 -0.00113 1.87573 A12 1.88896 -0.00004 -0.00356 0.00027 -0.00331 1.88565 A13 1.95574 0.00014 -0.00005 0.00160 0.00154 1.95729 A14 2.19543 0.00004 -0.00060 0.00018 -0.00042 2.19500 A15 2.13201 -0.00018 0.00066 -0.00178 -0.00113 2.13088 A16 1.86369 0.00009 -0.00337 0.00311 -0.00026 1.86343 A17 1.98745 -0.00016 0.00092 -0.00011 0.00083 1.98828 A18 2.12704 0.00007 -0.00058 -0.00061 -0.00117 2.12587 A19 2.16843 0.00008 -0.00045 0.00071 0.00027 2.16871 A20 2.25908 0.00018 -0.00024 0.00142 0.00155 2.26063 A21 2.02038 -0.00004 0.00138 -0.00166 0.00009 2.02047 A22 2.00231 -0.00014 -0.00102 0.00020 -0.00045 2.00186 A23 2.15427 0.00023 0.00049 0.00073 0.00121 2.15548 A24 2.04369 -0.00016 0.00066 -0.00110 -0.00045 2.04324 A25 2.08522 -0.00006 -0.00113 0.00037 -0.00076 2.08447 A26 2.08215 0.00002 0.00066 -0.00035 0.00031 2.08246 A27 2.08855 0.00003 -0.00064 0.00031 -0.00032 2.08823 A28 2.11248 -0.00005 -0.00003 0.00004 0.00001 2.11249 A29 2.11727 0.00002 -0.00011 0.00024 0.00013 2.11740 A30 2.07317 -0.00000 0.00053 -0.00036 0.00016 2.07334 A31 2.09274 -0.00002 -0.00042 0.00012 -0.00029 2.09245 A32 2.08016 -0.00003 0.00000 -0.00018 -0.00018 2.07999 A33 2.10257 0.00001 0.00016 -0.00003 0.00013 2.10270 A34 2.10045 0.00002 -0.00017 0.00021 0.00005 2.10050 A35 2.09803 -0.00000 0.00005 -0.00003 0.00002 2.09805 A36 2.09987 0.00001 -0.00022 0.00017 -0.00005 2.09981 A37 2.08529 -0.00001 0.00017 -0.00014 0.00003 2.08532 A38 2.10353 0.00005 0.00052 -0.00005 0.00047 2.10401 A39 2.08917 -0.00001 -0.00004 -0.00014 -0.00019 2.08898 A40 2.09048 -0.00004 -0.00048 0.00020 -0.00028 2.09019 D1 3.02897 -0.00001 -0.00497 -0.00142 -0.00639 3.02258 D2 0.92063 -0.00002 -0.00415 -0.00065 -0.00481 0.91582 D3 -1.15158 0.00003 -0.00110 -0.00024 -0.00134 -1.15292 D4 0.96070 -0.00003 -0.00480 -0.00042 -0.00521 0.95549 D5 -1.14765 -0.00004 -0.00397 0.00035 -0.00362 -1.15127 D6 3.06332 0.00001 -0.00093 0.00076 -0.00016 3.06317 D7 -1.09683 -0.00000 -0.00532 0.00009 -0.00524 -1.10206 D8 3.07801 -0.00001 -0.00450 0.00085 -0.00365 3.07436 D9 1.00580 0.00003 -0.00145 0.00127 -0.00018 1.00562 D10 2.64524 0.00004 -0.02316 0.00284 -0.02032 2.62492 D11 -0.51976 -0.00005 -0.02577 0.00246 -0.02330 -0.54306 D12 -1.54433 0.00006 -0.02464 0.00272 -0.02194 -1.56627 D13 1.57385 -0.00003 -0.02725 0.00234 -0.02491 1.54894 D14 0.49116 0.00003 -0.02159 0.00095 -0.02065 0.47051 D15 -2.67384 -0.00006 -0.02420 0.00057 -0.02362 -2.69746 D16 -1.09897 -0.00002 0.05590 0.00331 0.05921 -1.03976 D17 2.04064 0.00009 0.06417 0.00269 0.06686 2.10750 D18 1.00272 0.00002 0.05704 0.00253 0.05957 1.06228 D19 -2.14086 0.00013 0.06532 0.00191 0.06721 -2.07365 D20 3.04797 -0.00006 0.04963 0.00308 0.05272 3.10069 D21 -0.09561 0.00005 0.05790 0.00246 0.06037 -0.03524 D22 -3.14068 0.00007 0.01020 -0.00080 0.00940 -3.13128 D23 0.00282 -0.00004 0.00228 -0.00020 0.00208 0.00490 D24 3.05648 -0.00001 0.02320 -0.00236 0.02078 3.07726 D25 -0.02456 -0.00016 -0.01426 -0.00153 -0.01576 -0.04033 D26 -0.06107 0.00008 0.02584 -0.00194 0.02386 -0.03721 D27 3.14107 -0.00006 -0.01162 -0.00112 -0.01268 3.12839 D28 0.04980 -0.00009 -0.04986 0.00409 -0.04581 0.00399 D29 -3.09534 -0.00008 -0.04585 0.00384 -0.04206 -3.13740 D30 3.13135 0.00006 -0.01283 0.00322 -0.00957 3.12179 D31 -0.01378 0.00007 -0.00882 0.00296 -0.00582 -0.01960 D32 3.14006 -0.00000 0.00108 0.00063 0.00171 -3.14142 D33 -0.00077 -0.00001 0.00016 0.00225 0.00241 0.00164 D34 0.00209 -0.00002 -0.00302 0.00089 -0.00213 -0.00004 D35 -3.13874 -0.00002 -0.00393 0.00251 -0.00142 -3.14016 D36 -3.13985 0.00000 -0.00136 -0.00083 -0.00219 3.14115 D37 0.00147 0.00001 -0.00380 0.00079 -0.00301 -0.00154 D38 -0.00165 0.00002 0.00248 -0.00108 0.00140 -0.00025 D39 3.13967 0.00002 0.00004 0.00055 0.00058 3.14025 D40 -0.00114 0.00001 0.00176 -0.00031 0.00145 0.00031 D41 3.14109 0.00001 0.00070 0.00032 0.00101 -3.14108 D42 3.13967 0.00001 0.00269 -0.00195 0.00074 3.14041 D43 -0.00128 0.00001 0.00162 -0.00133 0.00030 -0.00098 D44 -0.00028 0.00001 0.00009 -0.00011 -0.00002 -0.00029 D45 -3.14112 0.00000 -0.00187 0.00107 -0.00080 3.14126 D46 3.14067 0.00000 0.00117 -0.00074 0.00043 3.14110 D47 -0.00018 -0.00000 -0.00079 0.00044 -0.00036 -0.00054 D48 0.00074 -0.00001 -0.00067 -0.00007 -0.00074 0.00000 D49 -3.14085 -0.00001 -0.00073 0.00017 -0.00056 -3.14141 D50 3.14158 -0.00000 0.00129 -0.00124 0.00005 -3.14155 D51 -0.00001 -0.00001 0.00123 -0.00100 0.00023 0.00023 D52 0.00023 -0.00001 -0.00062 0.00066 0.00004 0.00027 D53 -3.14109 -0.00001 0.00182 -0.00096 0.00086 -3.14023 D54 -3.14137 -0.00000 -0.00057 0.00043 -0.00014 -3.14151 D55 0.00050 -0.00001 0.00188 -0.00120 0.00068 0.00118 Item Value Threshold Converged? Maximum Force 0.000227 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.096459 0.001800 NO RMS Displacement 0.029405 0.001200 NO Predicted change in Energy=-8.878698D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049008 -0.219309 -0.001657 2 6 0 0.015880 0.164739 1.482163 3 6 0 1.382708 0.168157 2.117451 4 8 0 1.984374 -1.048108 2.044773 5 1 0 2.846380 -0.960426 2.481092 6 8 0 1.912201 1.113450 2.642966 7 1 0 -0.617360 -0.551927 2.009863 8 1 0 -0.410954 1.156964 1.619556 9 6 0 -1.364055 -0.374232 -0.563123 10 7 0 -1.466921 -0.081001 -1.899490 11 6 0 -2.583905 -0.179376 -2.757716 12 6 0 -3.842886 -0.618737 -2.338202 13 6 0 -4.883630 -0.682007 -3.258651 14 6 0 -4.696631 -0.317566 -4.586701 15 6 0 -3.441862 0.119155 -4.999964 16 6 0 -2.394161 0.188232 -4.094575 17 1 0 -1.418480 0.531244 -4.424640 18 1 0 -3.275577 0.407958 -6.030916 19 1 0 -5.516608 -0.372447 -5.292012 20 1 0 -5.856237 -1.023374 -2.924161 21 1 0 -3.993289 -0.901541 -1.308791 22 1 0 -0.619151 0.234337 -2.345646 23 8 0 -2.291040 -0.753560 0.128427 24 1 0 0.553267 -1.182613 -0.121119 25 1 0 0.619464 0.516276 -0.575724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533072 0.000000 3 C 2.533673 1.507256 0.000000 4 O 2.936055 2.379600 1.358891 0.000000 5 H 3.812949 3.205556 1.883685 0.970112 0.000000 6 O 3.498824 2.417344 1.204205 2.243965 2.280319 7 H 2.144969 1.092277 2.128466 2.648854 3.519435 8 H 2.175781 1.088841 2.107810 3.283405 3.979423 9 C 1.528395 2.525451 3.876128 4.297348 5.228635 10 N 2.432888 3.700631 4.931357 5.329535 6.210270 11 C 3.811783 4.985366 6.294605 6.684891 7.585720 12 C 4.556953 5.486264 6.912226 7.304230 8.251583 13 C 5.928999 6.870043 8.300135 8.685034 9.631990 14 C 6.599498 7.698798 9.063109 9.441714 10.356833 15 C 6.106047 7.346838 8.598632 8.968548 9.832277 16 C 4.784051 6.075266 7.270103 7.641446 8.486582 17 H 4.720131 6.089502 7.125829 7.478440 8.252469 18 H 6.913631 8.206046 9.388983 9.746997 10.573793 19 H 7.680325 8.762787 10.138686 10.514260 11.432692 20 H 6.637731 7.437006 8.901681 9.282569 10.244816 21 H 4.302814 4.999981 6.464111 6.855678 7.819703 22 H 2.479218 3.880751 4.891938 5.262964 6.060921 23 O 2.403783 2.828030 4.278107 4.694497 5.654283 24 H 1.093847 2.162095 2.742944 2.599470 3.475519 25 H 1.093645 2.173198 2.820801 3.343244 4.060040 6 7 8 9 10 6 O 0.000000 7 H 3.094023 0.000000 8 H 2.538959 1.765008 0.000000 9 C 4.819343 2.685030 2.831440 0.000000 10 N 5.786113 4.028222 3.877024 1.372022 0.000000 11 C 7.145190 5.170677 5.066363 2.518381 1.412049 12 C 7.805994 5.414254 5.531285 3.058642 2.475244 13 C 9.178022 6.780503 6.869029 4.443873 3.725913 14 C 9.899119 7.759513 7.684978 5.224793 4.208098 15 C 9.384509 7.587215 7.354012 4.924050 3.681493 16 C 8.049549 6.400705 6.125589 3.721376 2.398053 17 H 7.834760 6.574031 6.159460 3.966632 2.598764 18 H 10.131485 8.523005 8.203462 5.844869 4.536407 19 H 10.970824 8.795012 8.727920 6.293338 5.290946 20 H 9.793240 7.211982 7.419592 5.116208 4.604792 21 H 7.385892 4.746851 5.064167 2.783334 2.721166 22 H 5.662759 4.425909 4.076446 2.025494 1.008567 23 O 5.241743 2.526196 3.067294 1.217141 2.289968 24 H 3.841715 2.511815 3.071366 2.127198 2.908146 25 H 3.519624 3.058766 2.508285 2.174284 2.542066 11 12 13 14 15 11 C 0.000000 12 C 1.397878 0.000000 13 C 2.406722 1.390819 0.000000 14 C 2.797837 2.423909 1.389786 0.000000 15 C 2.419274 2.791108 2.398485 1.391386 0.000000 16 C 1.399404 2.415544 2.766504 2.408192 1.386427 17 H 2.154491 3.399033 3.852113 3.390135 2.143569 18 H 3.396646 3.874542 3.385161 2.152100 1.083476 19 H 3.880809 3.403969 2.151987 1.082977 2.152100 20 H 3.383518 2.135571 1.083687 2.146367 3.382830 21 H 2.146455 1.078093 2.154728 3.403000 3.869192 22 H 2.049687 3.334705 4.456349 4.685378 3.876386 23 O 2.957241 2.917303 4.266021 5.311251 5.327890 24 H 4.219002 4.955762 6.297187 6.946306 6.438850 25 H 3.937841 4.930228 6.238431 6.711490 6.018801 16 17 18 19 20 16 C 0.000000 17 H 1.085612 0.000000 18 H 2.138829 2.458481 0.000000 19 H 3.390855 4.285282 2.485404 0.000000 20 H 3.850173 4.935784 4.284909 2.479067 0.000000 21 H 3.391962 4.288476 4.952611 4.297265 2.468772 22 H 2.492295 2.247064 4.546202 5.747551 5.416972 23 O 4.327973 4.810665 6.344756 6.319074 4.701247 24 H 5.133702 5.034421 7.219118 8.014855 6.997438 25 H 4.644551 4.355180 6.703894 7.790031 7.058355 21 22 23 24 25 21 H 0.000000 22 H 3.708112 0.000000 23 O 2.232744 3.145185 0.000000 24 H 4.707520 2.886318 2.887290 0.000000 25 H 4.881094 2.178596 3.252590 1.759907 0.000000 Stoichiometry C10H11NO3 Framework group C1[X(C10H11NO3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.750707 -0.366525 0.232504 2 6 0 2.854095 0.467001 -0.429371 3 6 0 4.234089 -0.087928 -0.185460 4 8 0 4.535061 -0.148895 1.138278 5 1 0 5.435081 -0.504833 1.204532 6 8 0 5.010985 -0.441008 -1.035094 7 1 0 2.805799 1.482474 -0.029932 8 1 0 2.709412 0.521387 -1.507185 9 6 0 0.390174 0.317944 0.104272 10 7 0 -0.669027 -0.553127 0.062172 11 6 0 -2.054181 -0.282199 0.019401 12 6 0 -2.587649 1.009837 0.008625 13 6 0 -3.967792 1.176403 -0.034278 14 6 0 -4.826601 0.084191 -0.066261 15 6 0 -4.291325 -1.200067 -0.055369 16 6 0 -2.917665 -1.382958 -0.013091 17 1 0 -2.507862 -2.388227 -0.006140 18 1 0 -4.943839 -2.064670 -0.080003 19 1 0 -5.899254 0.229681 -0.099223 20 1 0 -4.372189 2.181773 -0.042811 21 1 0 -1.925579 1.860361 0.032229 22 1 0 -0.431763 -1.533164 0.083177 23 8 0 0.282182 1.529904 0.073872 24 1 0 1.961033 -0.473347 1.300612 25 1 0 1.723402 -1.373740 -0.192739 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6122583 0.2296874 0.2197516 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 472 symmetry adapted cartesian basis functions of A symmetry. There are 444 symmetry adapted basis functions of A symmetry. 444 basis functions, 676 primitive gaussians, 472 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 812.3140740056 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 444 RedAO= T EigKep= 1.29D-06 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122261/Gau-1318114.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999998 -0.001815 0.000123 -0.000088 Ang= -0.21 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. SCF Done: E(RB3LYP) = -668.362316881 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0039 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 -0.000073390 0.000067514 0.000262035 2 6 0.000102053 -0.000023931 -0.000240986 3 6 0.000022682 -0.000366804 -0.000065843 4 8 -0.000064322 0.000180823 -0.000010572 5 1 -0.000033861 -0.000003944 -0.000016818 6 8 0.000015720 0.000160380 0.000095633 7 1 0.000001276 0.000069393 0.000043838 8 1 0.000006363 -0.000044770 0.000015650 9 6 0.000039210 0.000117470 -0.000140714 10 7 0.000273193 -0.000045082 0.000253887 11 6 -0.000371181 -0.000159173 -0.000083446 12 6 0.000454093 0.000041226 0.000273975 13 6 -0.000266998 -0.000073119 -0.000053345 14 6 -0.000120072 -0.000039725 -0.000104973 15 6 -0.000003718 0.000038338 -0.000201890 16 6 0.000239780 0.000114647 0.000030541 17 1 -0.000036868 -0.000052790 -0.000006388 18 1 0.000009507 -0.000003782 0.000043547 19 1 0.000016327 0.000021774 0.000043550 20 1 0.000047064 0.000003376 0.000003199 21 1 -0.000043373 0.000029471 0.000002774 22 1 -0.000064962 0.000080812 0.000034441 23 8 -0.000204324 -0.000038079 -0.000050573 24 1 0.000040773 -0.000015200 -0.000100679 25 1 0.000015030 -0.000058825 -0.000026843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000454093 RMS 0.000132018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000271579 RMS 0.000079074 Search for a local minimum. Step number 16 out of a maximum of 130 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 13 14 15 16 DE= -1.67D-05 DEPred=-8.88D-06 R= 1.88D+00 TightC=F SS= 1.41D+00 RLast= 1.77D-01 DXNew= 1.2399D+00 5.3075D-01 Trust test= 1.88D+00 RLast= 1.77D-01 DXMaxT set to 7.37D-01 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 -1 1 1 0 Eigenvalues --- 0.00045 0.00141 0.00289 0.00630 0.00921 Eigenvalues --- 0.01891 0.02402 0.02436 0.02771 0.02827 Eigenvalues --- 0.02843 0.02846 0.02851 0.02866 0.02868 Eigenvalues --- 0.02875 0.03820 0.04004 0.04465 0.05086 Eigenvalues --- 0.05350 0.05450 0.09211 0.09283 0.12736 Eigenvalues --- 0.12836 0.14628 0.15988 0.15999 0.16001 Eigenvalues --- 0.16022 0.16025 0.16528 0.21453 0.21914 Eigenvalues --- 0.22002 0.22102 0.22310 0.23844 0.24793 Eigenvalues --- 0.25040 0.25536 0.27092 0.28972 0.30044 Eigenvalues --- 0.30953 0.31952 0.32035 0.32207 0.32304 Eigenvalues --- 0.32882 0.33209 0.33231 0.33250 0.34238 Eigenvalues --- 0.35533 0.44334 0.44657 0.50335 0.50530 Eigenvalues --- 0.51347 0.53228 0.55654 0.56589 0.56703 Eigenvalues --- 0.56848 0.59968 1.00897 1.01335 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-5.90868027D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63736 1.34385 -0.15172 -0.64800 -1.09628 RFO-DIIS coefs: 0.91479 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00595147 RMS(Int)= 0.00003376 Iteration 2 RMS(Cart)= 0.00002954 RMS(Int)= 0.00002768 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002768 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89709 -0.00018 0.00021 -0.00054 -0.00033 2.89676 R2 2.88825 0.00001 -0.00006 -0.00009 -0.00015 2.88810 R3 2.06707 0.00004 0.00003 -0.00005 -0.00002 2.06705 R4 2.06669 -0.00002 0.00010 -0.00012 -0.00002 2.06667 R5 2.84830 -0.00005 -0.00036 0.00021 -0.00015 2.84815 R6 2.06411 -0.00003 0.00032 -0.00011 0.00022 2.06432 R7 2.05761 -0.00004 0.00028 -0.00024 0.00004 2.05765 R8 2.56793 -0.00020 0.00029 -0.00041 -0.00012 2.56781 R9 2.27562 0.00017 -0.00009 0.00015 0.00007 2.27569 R10 1.83325 -0.00004 -0.00009 0.00003 -0.00005 1.83319 R11 2.59275 -0.00025 -0.00001 -0.00023 -0.00024 2.59250 R12 2.30006 0.00014 -0.00017 0.00025 0.00008 2.30014 R13 2.66839 0.00010 -0.00074 0.00094 0.00020 2.66858 R14 1.90592 -0.00004 0.00023 -0.00029 -0.00006 1.90585 R15 2.64161 -0.00019 -0.00002 -0.00016 -0.00018 2.64142 R16 2.64449 0.00009 -0.00041 0.00038 -0.00003 2.64446 R17 2.62827 0.00025 -0.00086 0.00094 0.00008 2.62834 R18 2.03730 0.00000 0.00043 -0.00039 0.00003 2.03734 R19 2.62631 0.00013 -0.00044 0.00052 0.00009 2.62640 R20 2.04787 -0.00004 0.00020 -0.00022 -0.00003 2.04785 R21 2.62934 0.00016 -0.00054 0.00058 0.00005 2.62938 R22 2.04653 -0.00004 0.00020 -0.00022 -0.00002 2.04651 R23 2.61997 0.00017 -0.00061 0.00069 0.00008 2.62005 R24 2.04747 -0.00004 0.00018 -0.00020 -0.00003 2.04745 R25 2.05151 -0.00005 0.00034 -0.00036 -0.00002 2.05149 A1 1.94010 0.00009 -0.00081 0.00070 -0.00010 1.94000 A2 1.91376 0.00003 -0.00033 0.00034 0.00002 1.91378 A3 1.92925 0.00000 -0.00037 0.00059 0.00022 1.92948 A4 1.87216 -0.00006 0.00043 -0.00107 -0.00064 1.87152 A5 1.93649 -0.00003 0.00057 0.00014 0.00071 1.93719 A6 1.86977 -0.00004 0.00057 -0.00081 -0.00025 1.86952 A7 1.97025 0.00004 0.00128 0.00039 0.00166 1.97191 A8 1.89206 0.00002 -0.00004 -0.00021 -0.00024 1.89181 A9 1.93786 0.00001 0.00084 -0.00021 0.00063 1.93849 A10 1.90032 -0.00004 -0.00050 -0.00050 -0.00101 1.89931 A11 1.87573 -0.00002 -0.00082 0.00043 -0.00041 1.87532 A12 1.88565 -0.00002 -0.00083 0.00009 -0.00075 1.88490 A13 1.95729 -0.00000 -0.00053 0.00067 0.00014 1.95742 A14 2.19500 -0.00006 -0.00015 -0.00017 -0.00032 2.19468 A15 2.13088 0.00007 0.00069 -0.00051 0.00018 2.13106 A16 1.86343 0.00000 -0.00168 0.00135 -0.00033 1.86310 A17 1.98828 -0.00005 0.00024 0.00008 0.00033 1.98861 A18 2.12587 0.00021 0.00006 -0.00018 -0.00011 2.12576 A19 2.16871 -0.00016 -0.00035 0.00009 -0.00025 2.16846 A20 2.26063 -0.00027 -0.00068 -0.00009 -0.00060 2.26003 A21 2.02047 0.00014 0.00076 -0.00039 0.00053 2.02100 A22 2.00186 0.00013 -0.00048 0.00043 0.00012 2.00199 A23 2.15548 -0.00023 -0.00009 -0.00012 -0.00022 2.15526 A24 2.04324 0.00009 0.00046 -0.00040 0.00006 2.04330 A25 2.08447 0.00014 -0.00037 0.00052 0.00016 2.08462 A26 2.08246 -0.00003 0.00026 -0.00030 -0.00004 2.08242 A27 2.08823 0.00005 -0.00021 0.00042 0.00021 2.08844 A28 2.11249 -0.00002 -0.00005 -0.00012 -0.00017 2.11232 A29 2.11740 -0.00002 -0.00011 0.00007 -0.00004 2.11736 A30 2.07334 -0.00001 0.00023 -0.00023 0.00000 2.07334 A31 2.09245 0.00003 -0.00013 0.00016 0.00004 2.09248 A32 2.07999 -0.00001 0.00006 -0.00003 0.00003 2.08001 A33 2.10270 -0.00001 0.00005 -0.00010 -0.00006 2.10264 A34 2.10050 0.00002 -0.00011 0.00014 0.00003 2.10053 A35 2.09805 -0.00003 0.00001 -0.00005 -0.00003 2.09802 A36 2.09981 0.00003 -0.00010 0.00017 0.00007 2.09988 A37 2.08532 -0.00000 0.00008 -0.00012 -0.00004 2.08529 A38 2.10401 -0.00006 0.00013 -0.00021 -0.00007 2.10393 A39 2.08898 0.00004 0.00005 0.00005 0.00010 2.08908 A40 2.09019 0.00002 -0.00018 0.00016 -0.00003 2.09017 D1 3.02258 -0.00002 -0.00164 -0.00101 -0.00265 3.01993 D2 0.91582 -0.00001 -0.00178 -0.00048 -0.00227 0.91355 D3 -1.15292 -0.00000 -0.00124 -0.00033 -0.00157 -1.15449 D4 0.95549 -0.00002 -0.00148 -0.00033 -0.00181 0.95367 D5 -1.15127 -0.00001 -0.00162 0.00019 -0.00143 -1.15270 D6 3.06317 -0.00000 -0.00108 0.00034 -0.00073 3.06244 D7 -1.10206 0.00000 -0.00174 0.00009 -0.00166 -1.10372 D8 3.07436 0.00001 -0.00189 0.00062 -0.00128 3.07309 D9 1.00562 0.00002 -0.00135 0.00077 -0.00058 1.00504 D10 2.62492 0.00004 -0.01081 0.00258 -0.00823 2.61668 D11 -0.54306 -0.00003 -0.01167 0.00222 -0.00944 -0.55250 D12 -1.56627 0.00009 -0.01139 0.00273 -0.00866 -1.57494 D13 1.54894 0.00003 -0.01225 0.00237 -0.00987 1.53907 D14 0.47051 -0.00000 -0.01016 0.00121 -0.00895 0.46155 D15 -2.69746 -0.00007 -0.01102 0.00085 -0.01016 -2.70762 D16 -1.03976 0.00002 0.01114 0.00285 0.01398 -1.02577 D17 2.10750 0.00002 0.01330 0.00223 0.01553 2.12302 D18 1.06228 0.00005 0.01157 0.00249 0.01405 1.07633 D19 -2.07365 0.00005 0.01374 0.00186 0.01559 -2.05806 D20 3.10069 -0.00001 0.00984 0.00256 0.01241 3.11310 D21 -0.03524 -0.00001 0.01201 0.00193 0.01395 -0.02129 D22 -3.13128 0.00000 0.00246 -0.00064 0.00183 -3.12945 D23 0.00490 0.00000 0.00039 -0.00004 0.00035 0.00525 D24 3.07726 -0.00010 0.00311 -0.00387 -0.00079 3.07647 D25 -0.04033 -0.00009 -0.00275 -0.00112 -0.00386 -0.04418 D26 -0.03721 -0.00003 0.00397 -0.00350 0.00045 -0.03676 D27 3.12839 -0.00003 -0.00190 -0.00075 -0.00262 3.12577 D28 0.00399 0.00003 -0.00747 0.00465 -0.00284 0.00115 D29 -3.13740 0.00003 -0.00688 0.00454 -0.00236 -3.13976 D30 3.12179 0.00002 -0.00172 0.00191 0.00021 3.12200 D31 -0.01960 0.00003 -0.00113 0.00180 0.00068 -0.01891 D32 -3.14142 0.00001 -0.00029 0.00061 0.00032 -3.14110 D33 0.00164 0.00002 -0.00126 0.00167 0.00041 0.00206 D34 -0.00004 0.00001 -0.00089 0.00073 -0.00016 -0.00020 D35 -3.14016 0.00002 -0.00186 0.00179 -0.00007 -3.14023 D36 3.14115 -0.00000 0.00037 -0.00064 -0.00027 3.14088 D37 -0.00154 0.00002 -0.00062 0.00070 0.00008 -0.00146 D38 -0.00025 -0.00000 0.00094 -0.00075 0.00019 -0.00006 D39 3.14025 0.00002 -0.00005 0.00059 0.00053 3.14078 D40 0.00031 -0.00001 0.00037 -0.00037 0.00000 0.00031 D41 -3.14108 0.00000 0.00000 0.00014 0.00014 -3.14094 D42 3.14041 -0.00002 0.00135 -0.00145 -0.00009 3.14032 D43 -0.00098 -0.00001 0.00098 -0.00094 0.00004 -0.00094 D44 -0.00029 0.00000 0.00012 0.00002 0.00014 -0.00015 D45 3.14126 0.00001 -0.00070 0.00091 0.00021 3.14147 D46 3.14110 -0.00000 0.00050 -0.00050 0.00000 3.14110 D47 -0.00054 0.00001 -0.00032 0.00040 0.00008 -0.00046 D48 0.00000 -0.00000 -0.00009 -0.00003 -0.00012 -0.00012 D49 -3.14141 -0.00000 -0.00025 0.00009 -0.00017 -3.14157 D50 -3.14155 -0.00001 0.00073 -0.00092 -0.00019 3.14144 D51 0.00023 -0.00001 0.00057 -0.00080 -0.00024 -0.00001 D52 0.00027 0.00000 -0.00044 0.00040 -0.00004 0.00022 D53 -3.14023 -0.00002 0.00055 -0.00094 -0.00039 -3.14062 D54 -3.14151 0.00000 -0.00028 0.00028 0.00000 -3.14151 D55 0.00118 -0.00002 0.00071 -0.00106 -0.00035 0.00084 Item Value Threshold Converged? Maximum Force 0.000272 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.024749 0.001800 NO RMS Displacement 0.005951 0.001200 NO Predicted change in Energy=-2.148804D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050042 -0.223886 -0.002241 2 6 0 0.016934 0.170366 1.478720 3 6 0 1.381552 0.169502 2.118564 4 8 0 1.983025 -1.046488 2.041045 5 1 0 2.842776 -0.961727 2.482299 6 8 0 1.908797 1.111372 2.652502 7 1 0 -0.621887 -0.538831 2.010007 8 1 0 -0.404306 1.165905 1.609413 9 6 0 -1.363042 -0.376613 -0.564043 10 7 0 -1.465745 -0.082314 -1.900055 11 6 0 -2.583298 -0.179864 -2.757806 12 6 0 -3.841128 -0.622287 -2.338383 13 6 0 -4.882541 -0.684885 -3.258182 14 6 0 -4.697136 -0.316742 -4.585483 15 6 0 -3.443330 0.122884 -4.998667 16 6 0 -2.395012 0.191294 -4.093875 17 1 0 -1.420019 0.536230 -4.423937 18 1 0 -3.278213 0.414441 -6.029016 19 1 0 -5.517647 -0.370964 -5.290208 20 1 0 -5.854351 -1.028535 -2.923763 21 1 0 -3.990452 -0.907913 -1.309576 22 1 0 -0.618782 0.235715 -2.345758 23 8 0 -2.290314 -0.756549 0.126860 24 1 0 0.549579 -1.190499 -0.114507 25 1 0 0.625033 0.504674 -0.580710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532898 0.000000 3 C 2.534854 1.507177 0.000000 4 O 2.930548 2.379592 1.358827 0.000000 5 H 3.810080 3.205338 1.883390 0.970084 0.000000 6 O 3.505074 2.417106 1.204241 2.244048 2.280137 7 H 2.144720 1.092391 2.127743 2.654100 3.522186 8 H 2.176093 1.088863 2.107449 3.283342 3.978981 9 C 1.528317 2.525153 3.876521 4.293178 5.226037 10 N 2.432971 3.698419 4.931512 5.325027 6.208200 11 C 3.811765 4.983173 6.294527 6.680667 7.583686 12 C 4.556039 5.484817 6.911418 7.299321 8.247956 13 C 5.928242 6.868373 8.299291 8.680354 9.628618 14 C 6.599275 7.696381 9.062622 9.437582 10.354701 15 C 6.106403 7.343855 8.598641 8.964948 9.831396 16 C 4.784572 6.072210 7.270303 7.637837 8.485868 17 H 4.721256 6.086054 7.126543 7.475406 8.252963 18 H 6.914244 8.202662 9.389168 9.743758 10.573686 19 H 7.680064 8.760308 10.138094 10.510170 11.430553 20 H 6.636612 7.435806 8.900486 9.277613 10.240605 21 H 4.301466 4.999642 6.463079 6.850422 7.815000 22 H 2.480046 3.877503 4.892431 5.259038 6.060230 23 O 2.403677 2.830210 4.278674 4.691438 5.651443 24 H 1.093838 2.161951 2.743791 2.592664 3.471958 25 H 1.093637 2.173200 2.823250 3.335243 4.055951 6 7 8 9 10 6 O 0.000000 7 H 3.088743 0.000000 8 H 2.538001 1.764636 0.000000 9 C 4.823400 2.683535 2.832393 0.000000 10 N 5.791217 4.026051 3.873122 1.371892 0.000000 11 C 7.149660 5.167981 5.062777 2.518001 1.412154 12 C 7.808722 5.411005 5.531228 3.057703 2.475106 13 C 9.180686 6.777043 6.868297 4.443005 3.725869 14 C 9.902842 7.756124 7.681366 5.224150 4.208131 15 C 9.389502 7.584188 7.347808 4.923716 3.681622 16 C 8.054993 6.398002 6.118846 3.721182 2.398175 17 H 7.841416 6.571789 6.150568 3.966776 2.598975 18 H 10.137038 8.520017 8.195709 5.844620 4.536533 19 H 10.974335 8.791461 8.724277 6.292647 5.290970 20 H 9.794917 7.208368 7.420799 5.115187 4.604691 21 H 7.387605 4.743741 5.067708 2.782334 2.721108 22 H 5.669041 4.424095 4.068738 2.025679 1.008533 23 O 5.244094 2.525330 3.074219 1.217182 2.289737 24 H 3.847392 2.512084 3.071553 2.126644 2.911664 25 H 3.531259 3.058681 2.508666 2.174716 2.540980 11 12 13 14 15 11 C 0.000000 12 C 1.397781 0.000000 13 C 2.406645 1.390859 0.000000 14 C 2.797758 2.423956 1.389831 0.000000 15 C 2.419249 2.791170 2.398563 1.391410 0.000000 16 C 1.399389 2.415557 2.766563 2.408227 1.386469 17 H 2.154530 3.399039 3.852163 3.390155 2.143584 18 H 3.396605 3.874591 3.385248 2.152153 1.083462 19 H 3.880719 3.403990 2.151984 1.082966 2.152132 20 H 3.383426 2.135597 1.083673 2.146418 3.382900 21 H 2.146511 1.078112 2.154677 3.403006 3.869273 22 H 2.049832 3.334627 4.456418 4.685568 3.876690 23 O 2.956299 2.915558 4.264187 5.309652 5.326713 24 H 4.221769 4.954473 6.296528 6.948460 6.443858 25 H 3.937223 4.930117 6.238371 6.711067 6.017946 16 17 18 19 20 16 C 0.000000 17 H 1.085603 0.000000 18 H 2.138834 2.458454 0.000000 19 H 3.390899 4.285321 2.485511 0.000000 20 H 3.850217 4.935819 4.285005 2.479079 0.000000 21 H 3.392051 4.288581 4.952679 4.297217 2.468657 22 H 2.492565 2.247470 4.546527 5.747758 5.416974 23 O 4.327121 4.810244 6.343657 6.317356 4.699217 24 H 5.139585 5.043025 7.225597 8.016904 6.994889 25 H 4.643405 4.353577 6.702799 7.789649 7.058545 21 22 23 24 25 21 H 0.000000 22 H 3.708061 0.000000 23 O 2.230859 3.145226 0.000000 24 H 4.703183 2.894414 2.882978 0.000000 25 H 4.881532 2.175961 3.254319 1.759730 0.000000 Stoichiometry C10H11NO3 Framework group C1[X(C10H11NO3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.750594 -0.366311 0.237764 2 6 0 2.852417 0.460847 -0.434227 3 6 0 4.234101 -0.088076 -0.186811 4 8 0 4.531156 -0.150179 1.137694 5 1 0 5.433220 -0.500484 1.205738 6 8 0 5.015753 -0.434467 -1.034885 7 1 0 2.803484 1.480575 -0.045537 8 1 0 2.706666 0.504435 -1.512410 9 6 0 0.389991 0.317245 0.106363 10 7 0 -0.668924 -0.553975 0.064369 11 6 0 -2.054023 -0.282478 0.020010 12 6 0 -2.586710 1.009785 0.010505 13 6 0 -3.966753 1.177149 -0.033752 14 6 0 -4.826087 0.085371 -0.068320 15 6 0 -4.291482 -1.199201 -0.058508 16 6 0 -2.917918 -1.382823 -0.014883 17 1 0 -2.508653 -2.388305 -0.008420 18 1 0 -4.944348 -2.063466 -0.084996 19 1 0 -5.898604 0.231496 -0.102506 20 1 0 -4.370604 2.182731 -0.041416 21 1 0 -1.924351 1.860053 0.036023 22 1 0 -0.431911 -1.534066 0.083986 23 8 0 0.281492 1.529171 0.074810 24 1 0 1.962930 -0.462653 1.306461 25 1 0 1.722643 -1.377738 -0.177296 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6136691 0.2296949 0.2197894 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 472 symmetry adapted cartesian basis functions of A symmetry. There are 444 symmetry adapted basis functions of A symmetry. 444 basis functions, 676 primitive gaussians, 472 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 812.3548278028 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 444 RedAO= T EigKep= 1.29D-06 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122261/Gau-1318114.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000058 0.000057 -0.000003 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. SCF Done: E(RB3LYP) = -668.362318977 A.U. after 9 cycles NFock= 9 Conv=0.90D-08 -V/T= 2.0039 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 -0.000077548 0.000065006 0.000232289 2 6 0.000057290 0.000005951 -0.000205367 3 6 -0.000026081 -0.000318575 -0.000014693 4 8 -0.000009075 0.000203316 0.000012552 5 1 0.000004568 -0.000032214 -0.000005164 6 8 0.000028348 0.000087898 0.000050954 7 1 0.000008327 0.000054374 0.000037610 8 1 -0.000003611 -0.000038270 -0.000000511 9 6 0.000096109 0.000034698 -0.000163816 10 7 0.000144211 0.000007357 0.000163110 11 6 -0.000252518 -0.000134179 -0.000051128 12 6 0.000315597 0.000009922 0.000251880 13 6 -0.000224498 -0.000043011 -0.000088025 14 6 -0.000115114 -0.000040356 -0.000069132 15 6 0.000008403 0.000031372 -0.000161329 16 6 0.000201143 0.000095378 0.000000523 17 1 -0.000034819 -0.000038732 0.000002105 18 1 0.000003956 -0.000002029 0.000034540 19 1 0.000015132 0.000017312 0.000032452 20 1 0.000039941 -0.000001874 0.000001460 21 1 -0.000025528 0.000046812 -0.000025801 22 1 -0.000034693 0.000041400 0.000041363 23 8 -0.000146919 -0.000012583 0.000032640 24 1 0.000030378 0.000001231 -0.000084074 25 1 -0.000002999 -0.000040201 -0.000024437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318575 RMS 0.000103834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000234875 RMS 0.000052980 Search for a local minimum. Step number 17 out of a maximum of 130 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= -2.10D-06 DEPred=-2.15D-06 R= 9.75D-01 TightC=F SS= 1.41D+00 RLast= 4.26D-02 DXNew= 1.2399D+00 1.2773D-01 Trust test= 9.75D-01 RLast= 4.26D-02 DXMaxT set to 7.37D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 -1 1 1 0 Eigenvalues --- 0.00047 0.00132 0.00289 0.00532 0.00948 Eigenvalues --- 0.01801 0.02402 0.02437 0.02778 0.02827 Eigenvalues --- 0.02829 0.02844 0.02849 0.02863 0.02868 Eigenvalues --- 0.02873 0.03800 0.03996 0.04427 0.05124 Eigenvalues --- 0.05233 0.05435 0.09149 0.09256 0.12753 Eigenvalues --- 0.12853 0.14762 0.15990 0.16000 0.16001 Eigenvalues --- 0.16022 0.16026 0.16624 0.21434 0.21884 Eigenvalues --- 0.22003 0.22045 0.22617 0.23790 0.24822 Eigenvalues --- 0.24998 0.26212 0.26917 0.28656 0.30037 Eigenvalues --- 0.31303 0.31992 0.32036 0.32189 0.32279 Eigenvalues --- 0.33152 0.33204 0.33232 0.33248 0.34549 Eigenvalues --- 0.37384 0.44440 0.44684 0.50323 0.50537 Eigenvalues --- 0.52677 0.53572 0.55527 0.56591 0.56747 Eigenvalues --- 0.56951 0.58756 1.00897 1.01206 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-3.18437444D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.84163 -2.00000 -0.00803 -0.20278 0.26397 RFO-DIIS coefs: 0.46058 -0.47713 0.12176 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00975507 RMS(Int)= 0.00003970 Iteration 2 RMS(Cart)= 0.00005316 RMS(Int)= 0.00000867 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000867 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89676 -0.00013 -0.00053 -0.00032 -0.00085 2.89591 R2 2.88810 0.00001 -0.00006 0.00005 -0.00001 2.88809 R3 2.06705 0.00002 0.00015 -0.00006 0.00008 2.06714 R4 2.06667 -0.00002 0.00005 0.00001 0.00006 2.06673 R5 2.84815 0.00002 -0.00025 0.00037 0.00012 2.84827 R6 2.06432 -0.00002 -0.00012 0.00012 0.00000 2.06432 R7 2.05765 -0.00003 -0.00017 0.00006 -0.00011 2.05754 R8 2.56781 -0.00016 -0.00043 -0.00002 -0.00045 2.56736 R9 2.27569 0.00010 0.00018 -0.00003 0.00015 2.27584 R10 1.83319 -0.00000 -0.00012 0.00011 -0.00000 1.83319 R11 2.59250 -0.00013 -0.00032 0.00002 -0.00030 2.59220 R12 2.30014 0.00013 0.00007 0.00009 0.00017 2.30031 R13 2.66858 0.00010 0.00030 0.00016 0.00046 2.66905 R14 1.90585 -0.00003 -0.00009 0.00001 -0.00007 1.90578 R15 2.64142 -0.00011 -0.00039 0.00003 -0.00036 2.64106 R16 2.64446 0.00009 0.00008 0.00008 0.00016 2.64462 R17 2.62834 0.00023 0.00044 0.00014 0.00057 2.62892 R18 2.03734 -0.00003 -0.00002 -0.00012 -0.00014 2.03719 R19 2.62640 0.00009 0.00020 -0.00004 0.00017 2.62657 R20 2.04785 -0.00003 -0.00010 -0.00001 -0.00011 2.04774 R21 2.62938 0.00014 0.00026 0.00002 0.00028 2.62966 R22 2.04651 -0.00003 -0.00010 0.00000 -0.00010 2.04641 R23 2.62005 0.00014 0.00030 0.00001 0.00031 2.62035 R24 2.04745 -0.00003 -0.00010 -0.00000 -0.00010 2.04735 R25 2.05149 -0.00004 -0.00013 -0.00002 -0.00015 2.05134 A1 1.94000 0.00009 0.00065 0.00023 0.00089 1.94089 A2 1.91378 0.00002 0.00076 0.00006 0.00084 1.91462 A3 1.92948 0.00001 0.00012 0.00016 0.00028 1.92975 A4 1.87152 -0.00005 0.00019 -0.00012 0.00008 1.87160 A5 1.93719 -0.00005 -0.00100 -0.00008 -0.00109 1.93611 A6 1.86952 -0.00003 -0.00077 -0.00027 -0.00105 1.86847 A7 1.97191 0.00006 -0.00074 0.00152 0.00079 1.97270 A8 1.89181 0.00002 0.00072 0.00004 0.00075 1.89256 A9 1.93849 -0.00001 -0.00016 0.00019 0.00004 1.93853 A10 1.89931 -0.00005 -0.00011 -0.00070 -0.00082 1.89849 A11 1.87532 -0.00001 0.00026 -0.00017 0.00013 1.87545 A12 1.88490 -0.00001 -0.00000 -0.00101 -0.00100 1.88390 A13 1.95742 0.00008 -0.00029 0.00093 0.00065 1.95807 A14 2.19468 -0.00006 -0.00035 -0.00026 -0.00059 2.19409 A15 2.13106 -0.00002 0.00061 -0.00068 -0.00006 2.13100 A16 1.86310 0.00006 -0.00034 0.00062 0.00028 1.86338 A17 1.98861 -0.00005 -0.00025 -0.00025 -0.00050 1.98811 A18 2.12576 0.00010 0.00061 -0.00012 0.00049 2.12625 A19 2.16846 -0.00005 -0.00035 0.00036 0.00000 2.16846 A20 2.26003 -0.00007 -0.00116 0.00097 -0.00015 2.25988 A21 2.02100 0.00002 0.00055 -0.00047 0.00012 2.02112 A22 2.00199 0.00005 0.00053 -0.00048 0.00009 2.00208 A23 2.15526 -0.00010 -0.00086 0.00057 -0.00029 2.15497 A24 2.04330 0.00001 0.00031 -0.00041 -0.00010 2.04320 A25 2.08462 0.00009 0.00054 -0.00015 0.00039 2.08501 A26 2.08242 -0.00003 -0.00021 0.00002 -0.00020 2.08223 A27 2.08844 0.00003 0.00037 0.00005 0.00042 2.08886 A28 2.11232 -0.00001 -0.00015 -0.00007 -0.00022 2.11210 A29 2.11736 -0.00001 -0.00007 0.00008 0.00001 2.11737 A30 2.07334 -0.00001 -0.00008 -0.00005 -0.00013 2.07321 A31 2.09248 0.00002 0.00015 -0.00003 0.00012 2.09261 A32 2.08001 -0.00001 0.00009 -0.00008 0.00001 2.08003 A33 2.10264 -0.00000 -0.00015 0.00006 -0.00009 2.10255 A34 2.10053 0.00001 0.00006 0.00002 0.00007 2.10061 A35 2.09802 -0.00002 -0.00004 -0.00000 -0.00004 2.09797 A36 2.09988 0.00002 0.00013 -0.00001 0.00012 2.10000 A37 2.08529 -0.00000 -0.00009 0.00001 -0.00008 2.08521 A38 2.10393 -0.00003 -0.00030 0.00013 -0.00017 2.10377 A39 2.08908 0.00002 0.00019 -0.00003 0.00017 2.08925 A40 2.09017 0.00001 0.00011 -0.00011 0.00000 2.09017 D1 3.01993 -0.00001 0.00219 -0.00168 0.00051 3.02044 D2 0.91355 -0.00001 0.00232 -0.00179 0.00052 0.91408 D3 -1.15449 0.00001 0.00197 -0.00070 0.00126 -1.15323 D4 0.95367 -0.00002 0.00104 -0.00172 -0.00066 0.95301 D5 -1.15270 -0.00001 0.00117 -0.00182 -0.00065 -1.15335 D6 3.06244 0.00000 0.00083 -0.00073 0.00009 3.06253 D7 -1.10372 -0.00000 0.00145 -0.00151 -0.00005 -1.10377 D8 3.07309 0.00000 0.00158 -0.00162 -0.00004 3.07305 D9 1.00504 0.00002 0.00123 -0.00053 0.00070 1.00574 D10 2.61668 0.00003 0.01888 -0.00223 0.01665 2.63334 D11 -0.55250 0.00000 0.01891 -0.00260 0.01631 -0.53619 D12 -1.57494 0.00007 0.02033 -0.00209 0.01824 -1.55670 D13 1.53907 0.00004 0.02037 -0.00247 0.01789 1.55696 D14 0.46155 -0.00001 0.01897 -0.00254 0.01644 0.47799 D15 -2.70762 -0.00004 0.01900 -0.00291 0.01609 -2.69153 D16 -1.02577 0.00002 -0.00516 0.00999 0.00483 -1.02094 D17 2.12302 0.00000 -0.00693 0.01191 0.00498 2.12800 D18 1.07633 0.00005 -0.00482 0.01053 0.00571 1.08205 D19 -2.05806 0.00003 -0.00659 0.01245 0.00587 -2.05219 D20 3.11310 0.00001 -0.00470 0.00888 0.00418 3.11728 D21 -0.02129 -0.00001 -0.00646 0.01080 0.00433 -0.01696 D22 -3.12945 -0.00001 -0.00147 0.00201 0.00055 -3.12890 D23 0.00525 0.00001 0.00022 0.00018 0.00040 0.00564 D24 3.07647 -0.00006 0.00136 -0.00109 0.00028 3.07676 D25 -0.04418 -0.00004 -0.00187 -0.00206 -0.00393 -0.04811 D26 -0.03676 -0.00003 0.00132 -0.00069 0.00063 -0.03613 D27 3.12577 -0.00001 -0.00191 -0.00166 -0.00358 3.12219 D28 0.00115 0.00004 -0.00265 0.00026 -0.00239 -0.00124 D29 -3.13976 0.00004 -0.00207 0.00028 -0.00178 -3.14154 D30 3.12200 0.00002 0.00057 0.00122 0.00178 3.12377 D31 -0.01891 0.00002 0.00115 0.00125 0.00239 -0.01652 D32 -3.14110 0.00001 0.00088 0.00002 0.00090 -3.14020 D33 0.00206 0.00002 0.00166 0.00009 0.00175 0.00381 D34 -0.00020 0.00001 0.00028 -0.00001 0.00027 0.00006 D35 -3.14023 0.00002 0.00106 0.00006 0.00112 -3.13911 D36 3.14088 -0.00001 -0.00083 0.00009 -0.00074 3.14014 D37 -0.00146 0.00001 -0.00001 0.00011 0.00010 -0.00136 D38 -0.00006 -0.00001 -0.00027 0.00012 -0.00015 -0.00021 D39 3.14078 0.00001 0.00055 0.00014 0.00069 3.14148 D40 0.00031 -0.00001 -0.00015 -0.00006 -0.00021 0.00010 D41 -3.14094 -0.00000 0.00002 -0.00010 -0.00008 -3.14102 D42 3.14032 -0.00002 -0.00094 -0.00014 -0.00108 3.13924 D43 -0.00094 -0.00002 -0.00077 -0.00017 -0.00094 -0.00188 D44 -0.00015 0.00000 0.00000 0.00003 0.00003 -0.00012 D45 3.14147 0.00001 0.00052 0.00005 0.00056 -3.14115 D46 3.14110 -0.00000 -0.00017 0.00006 -0.00010 3.14100 D47 -0.00046 0.00001 0.00035 0.00008 0.00043 -0.00003 D48 -0.00012 0.00000 0.00001 0.00008 0.00009 -0.00003 D49 -3.14157 0.00000 0.00004 0.00004 0.00008 -3.14149 D50 3.14144 -0.00001 -0.00050 0.00006 -0.00044 3.14100 D51 -0.00001 -0.00001 -0.00047 0.00003 -0.00045 -0.00046 D52 0.00022 0.00000 0.00012 -0.00015 -0.00003 0.00020 D53 -3.14062 -0.00001 -0.00070 -0.00017 -0.00087 -3.14149 D54 -3.14151 0.00000 0.00009 -0.00011 -0.00002 -3.14153 D55 0.00084 -0.00001 -0.00073 -0.00014 -0.00087 -0.00003 Item Value Threshold Converged? Maximum Force 0.000235 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.031026 0.001800 NO RMS Displacement 0.009751 0.001200 NO Predicted change in Energy=-4.060566D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047600 -0.214854 -0.000888 2 6 0 0.016374 0.165176 1.483363 3 6 0 1.381952 0.163288 2.121305 4 8 0 1.990783 -1.047553 2.026728 5 1 0 2.850391 -0.963771 2.468445 6 8 0 1.904022 1.101148 2.667430 7 1 0 -0.618712 -0.550812 2.010001 8 1 0 -0.408650 1.157619 1.624452 9 6 0 -1.365655 -0.366733 -0.562478 10 7 0 -1.466153 -0.079973 -1.900135 11 6 0 -2.583564 -0.178905 -2.758316 12 6 0 -3.842155 -0.617290 -2.337567 13 6 0 -4.883160 -0.682724 -3.258090 14 6 0 -4.696180 -0.321052 -4.587039 15 6 0 -3.441287 0.114852 -5.001362 16 6 0 -2.393445 0.185866 -4.095971 17 1 0 -1.417542 0.527026 -4.427010 18 1 0 -3.274866 0.401420 -6.032846 19 1 0 -5.516370 -0.376941 -5.291930 20 1 0 -5.855654 -1.023293 -2.922695 21 1 0 -3.993165 -0.896971 -1.307452 22 1 0 -0.618716 0.236212 -2.346159 23 8 0 -2.294746 -0.740131 0.129699 24 1 0 0.550680 -1.178312 -0.124329 25 1 0 0.618754 0.520998 -0.573958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532449 0.000000 3 C 2.535190 1.507241 0.000000 4 O 2.929262 2.379969 1.358587 0.000000 5 H 3.809740 3.205708 1.883371 0.970082 0.000000 6 O 3.506862 2.416872 1.204322 2.243868 2.280154 7 H 2.144881 1.092393 2.127201 2.656407 3.523548 8 H 2.175678 1.088804 2.107560 3.283579 3.979192 9 C 1.528313 2.525549 3.877236 4.293388 5.226662 10 N 2.432444 3.702168 4.933848 5.320421 6.204688 11 C 3.811526 4.986974 6.297071 6.676515 7.580430 12 C 4.555460 5.486347 6.912462 7.297627 8.246695 13 C 5.927956 6.870643 8.300918 8.678335 9.627045 14 C 6.599054 7.700283 9.065326 9.433196 10.351023 15 C 6.106209 7.349123 8.602230 8.958383 9.825816 16 C 4.784244 6.077551 7.273833 7.630873 8.480038 17 H 4.720973 6.092583 7.130911 7.466373 8.245304 18 H 6.913979 8.208622 9.393234 9.735673 10.566669 19 H 7.679789 8.764117 10.140746 10.505704 11.426744 20 H 6.636184 7.436835 8.901283 9.277066 10.240272 21 H 4.301184 4.999321 6.463158 6.851793 7.816401 22 H 2.479463 3.882476 4.895531 5.251636 6.054344 23 O 2.404070 2.827236 4.277939 4.696699 5.656163 24 H 1.093882 2.162202 2.744772 2.591918 3.472344 25 H 1.093666 2.173026 2.823981 3.332624 4.054745 6 7 8 9 10 6 O 0.000000 7 H 3.086321 0.000000 8 H 2.537606 1.763948 0.000000 9 C 4.824704 2.685044 2.832344 0.000000 10 N 5.797912 4.028525 3.882353 1.371735 0.000000 11 C 7.156513 5.170668 5.072001 2.517992 1.412398 12 C 7.811631 5.412610 5.535057 3.057249 2.474962 13 C 9.184760 6.779063 6.873668 4.442861 3.726028 14 C 9.910229 7.758832 7.691034 5.224133 4.208401 15 C 9.399760 7.587440 7.361091 4.923806 3.681945 16 C 8.065331 6.401193 6.132451 3.721195 2.398382 17 H 7.854520 6.575331 6.167309 3.966876 2.599213 18 H 10.149153 8.523456 8.211044 5.844662 4.536792 19 H 10.981729 8.794059 8.733843 6.292555 5.291192 20 H 9.796699 7.209736 7.423125 5.114859 4.604693 21 H 7.387082 4.744708 5.066177 2.782076 2.721130 22 H 5.678767 4.426685 4.081527 2.025581 1.008494 23 O 5.240233 2.525958 3.064816 1.217270 2.289673 24 H 3.849856 2.513284 3.071664 2.126729 2.903008 25 H 3.534838 3.058913 2.508755 2.173955 2.542981 11 12 13 14 15 11 C 0.000000 12 C 1.397591 0.000000 13 C 2.406605 1.391163 0.000000 14 C 2.797781 2.424302 1.389919 0.000000 15 C 2.419347 2.791510 2.398775 1.391557 0.000000 16 C 1.399473 2.415741 2.766799 2.408465 1.386632 17 H 2.154643 3.399114 3.852321 3.390326 2.143668 18 H 3.396649 3.874877 3.385447 2.152315 1.083410 19 H 3.880691 3.404265 2.151967 1.082916 2.152268 20 H 3.383280 2.135742 1.083615 2.146523 3.383105 21 H 2.146532 1.078037 2.154757 3.403175 3.869538 22 H 2.050079 3.334531 4.456629 4.685915 3.877078 23 O 2.956184 2.914956 4.263836 5.309438 5.326663 24 H 4.214284 4.950775 6.292271 6.941197 6.433780 25 H 3.939051 4.930084 6.238956 6.712853 6.020863 16 17 18 19 20 16 C 0.000000 17 H 1.085524 0.000000 18 H 2.138890 2.458483 0.000000 19 H 3.391125 4.285514 2.485788 0.000000 20 H 3.850394 4.935919 4.285244 2.479145 0.000000 21 H 3.392268 4.288735 4.952891 4.297284 2.468569 22 H 2.492798 2.247807 4.546877 5.748089 5.417035 23 O 4.327066 4.810278 6.343559 6.317027 4.698655 24 H 5.128625 5.029428 7.213941 8.009706 6.992568 25 H 4.646529 4.358044 6.706269 7.791360 7.058283 21 22 23 24 25 21 H 0.000000 22 H 3.708089 0.000000 23 O 2.230388 3.145186 0.000000 24 H 4.703771 2.881822 2.890153 0.000000 25 H 4.880415 2.180168 3.251778 1.759106 0.000000 Stoichiometry C10H11NO3 Framework group C1[X(C10H11NO3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.750003 -0.370491 0.224280 2 6 0 2.855324 0.470039 -0.423927 3 6 0 4.235999 -0.083928 -0.181786 4 8 0 4.525242 -0.180378 1.142145 5 1 0 5.427412 -0.531081 1.206621 6 8 0 5.023150 -0.407247 -1.033990 7 1 0 2.805445 1.481450 -0.014194 8 1 0 2.714811 0.537438 -1.501520 9 6 0 0.389695 0.315066 0.100528 10 7 0 -0.669532 -0.555380 0.055604 11 6 0 -2.054820 -0.282839 0.016033 12 6 0 -2.586468 1.009680 0.018443 13 6 0 -3.966829 1.178192 -0.020829 14 6 0 -4.826925 0.087141 -0.062263 15 6 0 -4.292990 -1.197904 -0.064518 16 6 0 -2.919260 -1.382619 -0.025856 17 1 0 -2.510574 -2.388270 -0.027991 18 1 0 -4.946290 -2.061587 -0.096583 19 1 0 -5.899365 0.234230 -0.092956 20 1 0 -4.369976 2.184021 -0.019176 21 1 0 -1.923769 1.859445 0.048327 22 1 0 -0.432819 -1.535657 0.064867 23 8 0 0.281559 1.527300 0.077264 24 1 0 1.956344 -0.490888 1.291756 25 1 0 1.723514 -1.372863 -0.212360 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6169768 0.2295974 0.2196947 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 472 symmetry adapted cartesian basis functions of A symmetry. There are 444 symmetry adapted basis functions of A symmetry. 444 basis functions, 676 primitive gaussians, 472 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 812.3195700733 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 444 RedAO= T EigKep= 1.29D-06 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122261/Gau-1318114.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999982 -0.005930 0.000130 0.000034 Ang= -0.68 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. SCF Done: E(RB3LYP) = -668.362321484 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0039 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 -0.000003158 -0.000026321 0.000078425 2 6 0.000049406 -0.000035670 -0.000088800 3 6 -0.000018715 0.000008615 -0.000019656 4 8 -0.000010526 0.000028119 -0.000019649 5 1 -0.000003844 -0.000002313 -0.000000629 6 8 0.000017629 0.000001209 0.000044504 7 1 -0.000024566 0.000019617 0.000003600 8 1 0.000022157 -0.000007592 0.000009482 9 6 -0.000014165 0.000016413 0.000053102 10 7 -0.000048309 0.000096666 0.000019787 11 6 0.000026084 -0.000100773 0.000006306 12 6 0.000008324 0.000031391 0.000010808 13 6 -0.000014489 0.000014634 -0.000043485 14 6 -0.000019297 -0.000012115 0.000034152 15 6 0.000029117 0.000006835 0.000011911 16 6 -0.000001519 -0.000011030 -0.000039284 17 1 -0.000000341 -0.000002987 0.000003545 18 1 -0.000002462 0.000002526 0.000000764 19 1 0.000002409 -0.000001987 -0.000001491 20 1 0.000001498 -0.000003654 0.000002141 21 1 0.000005921 0.000000228 0.000005092 22 1 0.000014140 0.000007441 0.000002262 23 8 -0.000039595 -0.000022019 -0.000040853 24 1 0.000029120 -0.000011814 -0.000021670 25 1 -0.000004817 0.000004581 -0.000010364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100773 RMS 0.000029288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000097539 RMS 0.000020520 Search for a local minimum. Step number 18 out of a maximum of 130 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= -2.51D-06 DEPred=-4.06D-07 R= 6.18D+00 TightC=F SS= 1.41D+00 RLast= 4.41D-02 DXNew= 1.2399D+00 1.3244D-01 Trust test= 6.18D+00 RLast= 4.41D-02 DXMaxT set to 7.37D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 -1 1 1 0 Eigenvalues --- 0.00043 0.00097 0.00288 0.00393 0.00787 Eigenvalues --- 0.01980 0.02406 0.02434 0.02763 0.02826 Eigenvalues --- 0.02839 0.02844 0.02854 0.02865 0.02869 Eigenvalues --- 0.02893 0.03815 0.03982 0.04421 0.05115 Eigenvalues --- 0.05262 0.05446 0.09100 0.09243 0.12790 Eigenvalues --- 0.12948 0.14931 0.15991 0.16001 0.16003 Eigenvalues --- 0.16023 0.16059 0.16580 0.21159 0.21783 Eigenvalues --- 0.21984 0.22030 0.22573 0.24069 0.24849 Eigenvalues --- 0.25062 0.26357 0.26734 0.28479 0.30123 Eigenvalues --- 0.31223 0.31988 0.32029 0.32162 0.32307 Eigenvalues --- 0.33186 0.33223 0.33240 0.33267 0.34791 Eigenvalues --- 0.38711 0.44310 0.44706 0.50366 0.50566 Eigenvalues --- 0.52878 0.54296 0.55757 0.56362 0.56596 Eigenvalues --- 0.57007 0.61838 1.00826 1.01437 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-3.97773477D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.78615 1.03719 -1.84358 -0.41448 0.18272 RFO-DIIS coefs: 0.42807 -0.17608 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00701374 RMS(Int)= 0.00005481 Iteration 2 RMS(Cart)= 0.00006512 RMS(Int)= 0.00000840 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000840 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89591 -0.00007 -0.00115 0.00031 -0.00085 2.89506 R2 2.88809 0.00004 -0.00019 0.00015 -0.00004 2.88805 R3 2.06714 0.00003 0.00025 -0.00020 0.00005 2.06718 R4 2.06673 0.00001 -0.00002 0.00002 -0.00000 2.06673 R5 2.84827 -0.00001 -0.00019 0.00023 0.00004 2.84831 R6 2.06432 0.00000 0.00017 0.00011 0.00028 2.06461 R7 2.05754 -0.00001 -0.00007 0.00005 -0.00002 2.05752 R8 2.56736 -0.00003 -0.00073 0.00036 -0.00037 2.56698 R9 2.27584 0.00003 0.00026 -0.00013 0.00013 2.27596 R10 1.83319 -0.00000 -0.00011 0.00008 -0.00003 1.83316 R11 2.59220 -0.00001 -0.00075 0.00049 -0.00027 2.59194 R12 2.30031 0.00001 0.00036 -0.00016 0.00020 2.30050 R13 2.66905 -0.00002 0.00051 -0.00021 0.00030 2.66934 R14 1.90578 0.00001 -0.00012 0.00006 -0.00006 1.90571 R15 2.64106 -0.00001 -0.00066 0.00037 -0.00029 2.64077 R16 2.64462 0.00002 0.00012 0.00000 0.00012 2.64474 R17 2.62892 0.00002 0.00070 -0.00030 0.00040 2.62932 R18 2.03719 0.00000 -0.00008 0.00001 -0.00007 2.03712 R19 2.62657 -0.00003 0.00018 -0.00015 0.00003 2.62659 R20 2.04774 0.00000 -0.00013 0.00006 -0.00007 2.04767 R21 2.62966 0.00002 0.00034 -0.00013 0.00021 2.62987 R22 2.04641 -0.00000 -0.00012 0.00006 -0.00006 2.04635 R23 2.62035 -0.00002 0.00035 -0.00021 0.00014 2.62050 R24 2.04735 -0.00000 -0.00013 0.00006 -0.00006 2.04728 R25 2.05134 -0.00000 -0.00016 0.00006 -0.00010 2.05124 A1 1.94089 0.00005 0.00075 -0.00022 0.00053 1.94142 A2 1.91462 -0.00000 0.00060 -0.00027 0.00033 1.91495 A3 1.92975 -0.00001 0.00069 -0.00025 0.00044 1.93019 A4 1.87160 -0.00001 -0.00133 0.00044 -0.00089 1.87071 A5 1.93611 -0.00002 0.00049 -0.00023 0.00026 1.93637 A6 1.86847 -0.00000 -0.00133 0.00058 -0.00076 1.86772 A7 1.97270 0.00002 0.00244 0.00014 0.00258 1.97528 A8 1.89256 -0.00002 0.00006 -0.00032 -0.00026 1.89230 A9 1.93853 0.00002 0.00093 -0.00007 0.00086 1.93939 A10 1.89849 0.00001 -0.00174 0.00025 -0.00149 1.89700 A11 1.87545 -0.00002 -0.00046 -0.00012 -0.00058 1.87488 A12 1.88390 -0.00001 -0.00147 0.00013 -0.00134 1.88256 A13 1.95807 -0.00004 0.00046 0.00009 0.00056 1.95863 A14 2.19409 0.00005 -0.00082 0.00033 -0.00048 2.19361 A15 2.13100 -0.00001 0.00034 -0.00044 -0.00009 2.13091 A16 1.86338 0.00000 -0.00020 0.00027 0.00008 1.86346 A17 1.98811 -0.00007 -0.00017 0.00018 0.00001 1.98811 A18 2.12625 0.00010 0.00046 -0.00037 0.00009 2.12635 A19 2.16846 -0.00003 -0.00034 0.00019 -0.00014 2.16832 A20 2.25988 0.00000 -0.00102 0.00079 -0.00018 2.25970 A21 2.02112 -0.00001 0.00056 -0.00054 0.00008 2.02120 A22 2.00208 0.00001 0.00031 -0.00027 0.00009 2.00217 A23 2.15497 -0.00000 -0.00077 0.00056 -0.00021 2.15476 A24 2.04320 0.00000 0.00002 -0.00008 -0.00007 2.04314 A25 2.08501 0.00000 0.00075 -0.00047 0.00028 2.08529 A26 2.08223 0.00000 -0.00034 0.00022 -0.00012 2.08210 A27 2.08886 -0.00001 0.00060 -0.00038 0.00022 2.08908 A28 2.11210 0.00001 -0.00026 0.00016 -0.00010 2.11200 A29 2.11737 -0.00000 -0.00006 0.00003 -0.00003 2.11734 A30 2.07321 -0.00000 -0.00015 0.00006 -0.00008 2.07313 A31 2.09261 0.00000 0.00021 -0.00010 0.00011 2.09272 A32 2.08003 0.00000 0.00011 -0.00007 0.00004 2.08006 A33 2.10255 0.00000 -0.00019 0.00013 -0.00006 2.10249 A34 2.10061 -0.00000 0.00008 -0.00006 0.00003 2.10063 A35 2.09797 0.00000 -0.00008 0.00005 -0.00002 2.09795 A36 2.10000 -0.00000 0.00020 -0.00013 0.00006 2.10006 A37 2.08521 -0.00000 -0.00012 0.00008 -0.00004 2.08517 A38 2.10377 -0.00001 -0.00038 0.00024 -0.00014 2.10362 A39 2.08925 -0.00000 0.00033 -0.00022 0.00011 2.08935 A40 2.09017 0.00001 0.00005 -0.00001 0.00003 2.09021 D1 3.02044 0.00000 -0.00505 -0.00005 -0.00510 3.01534 D2 0.91408 -0.00001 -0.00446 -0.00024 -0.00469 0.90938 D3 -1.15323 -0.00000 -0.00325 -0.00016 -0.00340 -1.15663 D4 0.95301 -0.00001 -0.00424 -0.00030 -0.00453 0.94848 D5 -1.15335 -0.00002 -0.00364 -0.00048 -0.00413 -1.15748 D6 3.06253 -0.00001 -0.00243 -0.00040 -0.00284 3.05969 D7 -1.10377 0.00000 -0.00339 -0.00069 -0.00407 -1.10785 D8 3.07305 -0.00001 -0.00279 -0.00087 -0.00367 3.06938 D9 1.00574 -0.00000 -0.00158 -0.00079 -0.00237 1.00337 D10 2.63334 0.00002 -0.00205 -0.00012 -0.00218 2.63116 D11 -0.53619 -0.00002 -0.00399 0.00029 -0.00370 -0.53989 D12 -1.55670 0.00004 -0.00172 -0.00030 -0.00202 -1.55872 D13 1.55696 -0.00000 -0.00366 0.00011 -0.00355 1.55341 D14 0.47799 0.00001 -0.00384 0.00052 -0.00331 0.47468 D15 -2.69153 -0.00003 -0.00577 0.00093 -0.00484 -2.69637 D16 -1.02094 0.00002 0.02267 -0.00049 0.02218 -0.99876 D17 2.12800 0.00003 0.02294 0.00095 0.02389 2.15189 D18 1.08205 0.00002 0.02311 -0.00063 0.02248 1.10453 D19 -2.05219 0.00002 0.02338 0.00081 0.02419 -2.02800 D20 3.11728 0.00000 0.02023 -0.00041 0.01982 3.13710 D21 -0.01696 0.00001 0.02051 0.00103 0.02153 0.00457 D22 -3.12890 0.00000 0.00155 0.00089 0.00244 -3.12646 D23 0.00564 -0.00000 0.00128 -0.00049 0.00079 0.00644 D24 3.07676 -0.00006 -0.00543 0.00133 -0.00410 3.07266 D25 -0.04811 -0.00002 -0.00610 0.00230 -0.00380 -0.05190 D26 -0.03613 -0.00002 -0.00345 0.00092 -0.00253 -0.03866 D27 3.12219 0.00002 -0.00412 0.00188 -0.00223 3.11996 D28 -0.00124 0.00005 0.00234 0.00124 0.00358 0.00234 D29 -3.14154 0.00004 0.00265 0.00100 0.00365 -3.13789 D30 3.12377 0.00001 0.00300 0.00028 0.00329 3.12706 D31 -0.01652 0.00000 0.00331 0.00004 0.00335 -0.01317 D32 -3.14020 -0.00001 0.00075 -0.00042 0.00033 -3.13987 D33 0.00381 -0.00001 0.00172 -0.00091 0.00080 0.00461 D34 0.00006 0.00000 0.00044 -0.00017 0.00027 0.00033 D35 -3.13911 0.00000 0.00140 -0.00067 0.00074 -3.13838 D36 3.14014 0.00001 -0.00053 0.00038 -0.00015 3.13999 D37 -0.00136 0.00001 0.00067 -0.00022 0.00045 -0.00091 D38 -0.00021 -0.00000 -0.00024 0.00015 -0.00009 -0.00030 D39 3.14148 -0.00000 0.00096 -0.00046 0.00051 -3.14120 D40 0.00010 -0.00000 -0.00035 0.00009 -0.00026 -0.00016 D41 -3.14102 -0.00000 -0.00015 -0.00002 -0.00017 -3.14120 D42 3.13924 -0.00000 -0.00132 0.00059 -0.00073 3.13851 D43 -0.00188 -0.00000 -0.00112 0.00048 -0.00065 -0.00253 D44 -0.00012 -0.00000 0.00004 0.00003 0.00006 -0.00006 D45 -3.14115 -0.00000 0.00079 -0.00040 0.00039 -3.14076 D46 3.14100 0.00000 -0.00016 0.00014 -0.00002 3.14098 D47 -0.00003 0.00000 0.00060 -0.00029 0.00030 0.00027 D48 -0.00003 0.00000 0.00018 -0.00005 0.00012 0.00009 D49 -3.14149 0.00000 0.00010 -0.00002 0.00008 -3.14141 D50 3.14100 0.00000 -0.00058 0.00038 -0.00020 3.14080 D51 -0.00046 0.00000 -0.00066 0.00042 -0.00024 -0.00070 D52 0.00020 -0.00000 -0.00008 -0.00003 -0.00011 0.00009 D53 -3.14149 0.00000 -0.00128 0.00057 -0.00071 3.14099 D54 -3.14153 -0.00000 0.00000 -0.00007 -0.00007 3.14159 D55 -0.00003 -0.00000 -0.00120 0.00053 -0.00067 -0.00070 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.045001 0.001800 NO RMS Displacement 0.007001 0.001200 NO Predicted change in Energy=-1.907482D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047219 -0.213102 -0.000738 2 6 0 0.017719 0.168799 1.482605 3 6 0 1.381308 0.159423 2.124766 4 8 0 1.994880 -1.047057 2.010055 5 1 0 2.851764 -0.968975 2.458033 6 8 0 1.897488 1.088516 2.691243 7 1 0 -0.622355 -0.542688 2.009618 8 1 0 -0.402059 1.163513 1.623320 9 6 0 -1.366367 -0.363230 -0.561905 10 7 0 -1.467088 -0.075448 -1.899182 11 6 0 -2.584045 -0.176999 -2.757906 12 6 0 -3.842235 -0.615726 -2.336827 13 6 0 -4.882788 -0.684251 -3.257957 14 6 0 -4.695436 -0.324992 -4.587523 15 6 0 -3.440713 0.111551 -5.002056 16 6 0 -2.393378 0.185411 -4.096192 17 1 0 -1.417537 0.526373 -4.427441 18 1 0 -3.274011 0.396335 -6.033954 19 1 0 -5.515243 -0.382937 -5.292645 20 1 0 -5.855025 -1.025238 -2.922352 21 1 0 -3.993774 -0.892910 -1.306153 22 1 0 -0.620405 0.243507 -2.344590 23 8 0 -2.295392 -0.737760 0.129932 24 1 0 0.547848 -1.177943 -0.123563 25 1 0 0.620163 0.520119 -0.575388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532001 0.000000 3 C 2.536993 1.507260 0.000000 4 O 2.920985 2.380268 1.358390 0.000000 5 H 3.805571 3.205901 1.883239 0.970068 0.000000 6 O 3.516315 2.416654 1.204389 2.243696 2.279977 7 H 2.144408 1.092544 2.126237 2.665391 3.528782 8 H 2.175888 1.088793 2.107141 3.283520 3.978896 9 C 1.528290 2.525623 3.878283 4.287258 5.222986 10 N 2.432316 3.701458 4.935654 5.311439 6.199693 11 C 3.811408 4.987052 6.299023 6.667609 7.575043 12 C 4.554917 5.486601 6.913181 7.290634 8.241668 13 C 5.927599 6.871360 8.302072 8.670980 9.621690 14 C 6.598780 7.700917 9.067321 9.423893 10.344797 15 C 6.106083 7.349480 8.604985 8.947499 9.819151 16 C 4.784147 6.077552 7.276623 7.619845 8.473605 17 H 4.721020 6.092328 7.134395 7.453967 8.238492 18 H 6.913875 8.208892 9.396426 9.723717 10.559500 19 H 7.679460 8.764821 10.142709 10.496306 11.420300 20 H 6.635652 7.437640 8.901760 9.270929 10.235227 21 H 4.300682 4.999647 6.462980 6.847260 7.812571 22 H 2.479487 3.880748 4.897863 5.241011 6.049071 23 O 2.404197 2.828791 4.278133 4.694354 5.653913 24 H 1.093907 2.162065 2.745575 2.581348 3.466458 25 H 1.093664 2.172947 2.828475 3.321205 4.049579 6 7 8 9 10 6 O 0.000000 7 H 3.078157 0.000000 8 H 2.536534 1.763201 0.000000 9 C 4.831489 2.683000 2.834792 0.000000 10 N 5.809233 4.026239 3.882954 1.371595 0.000000 11 C 7.167908 5.168292 5.074759 2.517905 1.412556 12 C 7.818590 5.409672 5.539248 3.056800 2.474825 13 C 9.192814 6.776332 6.878811 4.442631 3.726113 14 C 9.921951 7.756266 7.695669 5.223961 4.208525 15 C 9.414760 7.585166 7.364486 4.923745 3.682118 16 C 8.080619 6.399028 6.134725 3.721148 2.398523 17 H 7.872805 6.573502 6.168376 3.966911 2.599373 18 H 10.166247 8.521273 8.214044 5.844601 4.536947 19 H 10.993463 8.791411 8.738806 6.292334 5.291285 20 H 9.802136 7.206803 7.428903 5.114491 4.604668 21 H 7.390006 4.741672 5.070612 2.781678 2.721041 22 H 5.693280 4.424616 4.079019 2.025476 1.008461 23 O 5.241741 2.523950 3.070791 1.217374 2.289551 24 H 3.857654 2.514633 3.071863 2.126057 2.903151 25 H 3.553240 3.058703 2.508628 2.174118 2.542390 11 12 13 14 15 11 C 0.000000 12 C 1.397437 0.000000 13 C 2.406569 1.391376 0.000000 14 C 2.797744 2.424482 1.389934 0.000000 15 C 2.419370 2.791701 2.398909 1.391667 0.000000 16 C 1.399537 2.415859 2.766969 2.408608 1.386707 17 H 2.154721 3.399150 3.852437 3.390439 2.143712 18 H 3.396653 3.875034 3.385556 2.152422 1.083376 19 H 3.880622 3.404410 2.151916 1.082884 2.152355 20 H 3.383173 2.135851 1.083580 2.146575 3.383246 21 H 2.146497 1.078000 2.154861 3.403271 3.869692 22 H 2.050254 3.334446 4.456780 4.686131 3.877329 23 O 2.955906 2.914192 4.263247 5.308952 5.326386 24 H 4.213124 4.948480 6.289672 6.938768 6.432038 25 H 3.939075 4.930093 6.239324 6.713199 6.021049 16 17 18 19 20 16 C 0.000000 17 H 1.085471 0.000000 18 H 2.138908 2.458514 0.000000 19 H 3.391248 4.285629 2.485945 0.000000 20 H 3.850528 4.935999 4.285389 2.479171 0.000000 21 H 3.392397 4.288800 4.953010 4.297332 2.468576 22 H 2.492973 2.248044 4.547130 5.748295 5.417081 23 O 4.326888 4.810230 6.343291 6.316461 4.697879 24 H 5.127507 5.028996 7.212328 8.007029 6.989515 25 H 4.646452 4.357818 6.706404 7.791741 7.058642 21 22 23 24 25 21 H 0.000000 22 H 3.708020 0.000000 23 O 2.229554 3.145111 0.000000 24 H 4.701711 2.884145 2.888258 0.000000 25 H 4.880480 2.178440 3.252721 1.758633 0.000000 Stoichiometry C10H11NO3 Framework group C1[X(C10H11NO3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.749381 -0.373655 0.219876 2 6 0 2.855613 0.468454 -0.423654 3 6 0 4.237639 -0.081246 -0.179382 4 8 0 4.514918 -0.204345 1.144697 5 1 0 5.419641 -0.548136 1.210393 6 8 0 5.035799 -0.379204 -1.030683 7 1 0 2.803242 1.479394 -0.012668 8 1 0 2.718480 0.538603 -1.501496 9 6 0 0.389515 0.313216 0.098870 10 7 0 -0.669878 -0.556410 0.046829 11 6 0 -2.055255 -0.282893 0.011708 12 6 0 -2.585892 1.009826 0.023256 13 6 0 -3.966447 1.179422 -0.011818 14 6 0 -4.827272 0.089129 -0.058261 15 6 0 -4.294092 -1.196298 -0.069847 16 6 0 -2.920318 -1.382058 -0.035252 17 1 0 -2.512235 -2.387860 -0.044000 18 1 0 -4.947917 -2.059379 -0.106012 19 1 0 -5.899643 0.237083 -0.085946 20 1 0 -4.368884 2.185460 -0.002914 21 1 0 -1.922703 1.859042 0.056378 22 1 0 -0.433494 -1.536775 0.046494 23 8 0 0.281608 1.525719 0.085016 24 1 0 1.954382 -0.498853 1.287084 25 1 0 1.722440 -1.374447 -0.220340 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6212346 0.2295168 0.2196438 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 472 symmetry adapted cartesian basis functions of A symmetry. There are 444 symmetry adapted basis functions of A symmetry. 444 basis functions, 676 primitive gaussians, 472 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 812.3188310762 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 444 RedAO= T EigKep= 1.29D-06 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122261/Gau-1318114.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999990 -0.004388 0.000186 0.000017 Ang= -0.50 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. SCF Done: E(RB3LYP) = -668.362323547 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0039 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 0.000021642 -0.000073606 -0.000059430 2 6 0.000018143 -0.000015483 0.000000850 3 6 -0.000004661 0.000178064 0.000028111 4 8 0.000036190 -0.000098429 -0.000024502 5 1 0.000001121 0.000011351 0.000012255 6 8 -0.000028946 -0.000071415 -0.000009105 7 1 -0.000017693 -0.000007194 0.000013026 8 1 0.000001480 0.000017184 0.000003649 9 6 -0.000050012 -0.000089973 0.000136592 10 7 -0.000157260 0.000147947 -0.000095649 11 6 0.000202982 -0.000027418 0.000046785 12 6 -0.000213095 0.000036080 -0.000134523 13 6 0.000128007 0.000037589 0.000012976 14 6 0.000044207 0.000011932 0.000072172 15 6 0.000029105 -0.000008489 0.000109544 16 6 -0.000125798 -0.000075404 -0.000047964 17 1 0.000022622 0.000022584 0.000003028 18 1 -0.000005977 0.000003136 -0.000021752 19 1 -0.000006088 -0.000012866 -0.000024064 20 1 -0.000022970 -0.000000962 0.000001767 21 1 0.000023162 -0.000029457 0.000014051 22 1 0.000041624 -0.000039778 -0.000024627 23 8 0.000071786 0.000027919 -0.000037595 24 1 0.000009613 0.000012056 0.000023487 25 1 -0.000019183 0.000044633 0.000000920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000213095 RMS 0.000066944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000124021 RMS 0.000032275 Search for a local minimum. Step number 19 out of a maximum of 130 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= -2.06D-06 DEPred=-1.91D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 5.78D-02 DXNew= 1.2399D+00 1.7332D-01 Trust test= 1.08D+00 RLast= 5.78D-02 DXMaxT set to 7.37D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 -1 1 1 0 Eigenvalues --- 0.00046 0.00091 0.00272 0.00343 0.00697 Eigenvalues --- 0.02034 0.02405 0.02435 0.02779 0.02828 Eigenvalues --- 0.02843 0.02847 0.02857 0.02868 0.02869 Eigenvalues --- 0.02933 0.03845 0.03976 0.04389 0.05109 Eigenvalues --- 0.05244 0.05521 0.09201 0.09270 0.12809 Eigenvalues --- 0.12958 0.14870 0.15994 0.16001 0.16004 Eigenvalues --- 0.16023 0.16096 0.16615 0.21134 0.21856 Eigenvalues --- 0.21987 0.22051 0.22543 0.24210 0.24846 Eigenvalues --- 0.25062 0.26305 0.26683 0.28636 0.30087 Eigenvalues --- 0.31223 0.31987 0.32041 0.32194 0.32332 Eigenvalues --- 0.33188 0.33226 0.33242 0.33289 0.34915 Eigenvalues --- 0.39037 0.44545 0.44709 0.50389 0.50564 Eigenvalues --- 0.52862 0.54306 0.56254 0.56590 0.56668 Eigenvalues --- 0.57121 0.67509 1.01067 1.02642 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.07633516D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.85653 -0.97645 -0.23560 0.25157 0.26415 RFO-DIIS coefs: -0.16020 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00578796 RMS(Int)= 0.00002034 Iteration 2 RMS(Cart)= 0.00002511 RMS(Int)= 0.00000072 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89506 0.00003 -0.00050 0.00022 -0.00029 2.89477 R2 2.88805 0.00001 0.00001 0.00001 0.00002 2.88806 R3 2.06718 -0.00001 0.00006 -0.00007 -0.00000 2.06718 R4 2.06673 0.00002 0.00002 0.00003 0.00004 2.06677 R5 2.84831 0.00001 -0.00002 0.00006 0.00004 2.84835 R6 2.06461 0.00002 0.00010 0.00001 0.00011 2.06471 R7 2.05752 0.00002 -0.00006 0.00007 0.00001 2.05753 R8 2.56698 0.00010 -0.00031 0.00029 -0.00003 2.56696 R9 2.27596 -0.00007 0.00011 -0.00011 -0.00000 2.27596 R10 1.83316 0.00001 -0.00004 0.00004 -0.00000 1.83316 R11 2.59194 0.00010 -0.00012 0.00016 0.00003 2.59197 R12 2.30050 -0.00008 0.00011 -0.00010 0.00000 2.30051 R13 2.66934 -0.00008 0.00018 -0.00023 -0.00005 2.66929 R14 1.90571 0.00003 -0.00001 0.00005 0.00003 1.90575 R15 2.64077 0.00007 -0.00020 0.00019 -0.00001 2.64076 R16 2.64474 -0.00003 0.00011 -0.00006 0.00005 2.64479 R17 2.62932 -0.00012 0.00031 -0.00027 0.00004 2.62936 R18 2.03712 0.00002 -0.00003 0.00005 0.00001 2.03714 R19 2.62659 -0.00008 -0.00000 -0.00007 -0.00007 2.62653 R20 2.04767 0.00002 -0.00004 0.00005 0.00000 2.04767 R21 2.62987 -0.00006 0.00018 -0.00013 0.00004 2.62991 R22 2.04635 0.00002 -0.00004 0.00005 0.00001 2.04636 R23 2.62050 -0.00010 0.00009 -0.00015 -0.00006 2.62044 R24 2.04728 0.00002 -0.00004 0.00005 0.00000 2.04729 R25 2.05124 0.00003 -0.00008 0.00008 0.00001 2.05125 A1 1.94142 -0.00002 0.00046 -0.00032 0.00015 1.94157 A2 1.91495 -0.00002 0.00033 -0.00015 0.00018 1.91512 A3 1.93019 0.00000 0.00019 -0.00011 0.00008 1.93028 A4 1.87071 0.00003 -0.00033 0.00039 0.00006 1.87076 A5 1.93637 -0.00001 -0.00022 -0.00010 -0.00032 1.93604 A6 1.86772 0.00001 -0.00047 0.00032 -0.00015 1.86757 A7 1.97528 0.00003 0.00090 0.00008 0.00098 1.97626 A8 1.89230 -0.00001 -0.00002 0.00003 0.00001 1.89231 A9 1.93939 0.00000 0.00034 -0.00008 0.00026 1.93965 A10 1.89700 -0.00001 -0.00053 -0.00008 -0.00061 1.89639 A11 1.87488 -0.00002 -0.00028 0.00009 -0.00018 1.87469 A12 1.88256 0.00000 -0.00050 -0.00005 -0.00055 1.88201 A13 1.95863 -0.00001 0.00013 0.00013 0.00026 1.95889 A14 2.19361 0.00002 -0.00027 0.00004 -0.00023 2.19338 A15 2.13091 -0.00001 0.00014 -0.00018 -0.00004 2.13087 A16 1.86346 -0.00002 -0.00004 -0.00002 -0.00006 1.86340 A17 1.98811 -0.00003 -0.00009 -0.00013 -0.00021 1.98790 A18 2.12635 0.00000 0.00019 0.00003 0.00022 2.12657 A19 2.16832 0.00003 -0.00011 0.00011 -0.00001 2.16831 A20 2.25970 0.00007 -0.00018 0.00023 0.00006 2.25976 A21 2.02120 -0.00004 -0.00003 -0.00009 -0.00012 2.02108 A22 2.00217 -0.00004 0.00014 -0.00015 -0.00000 2.00217 A23 2.15476 0.00008 -0.00025 0.00030 0.00005 2.15480 A24 2.04314 -0.00002 0.00003 -0.00008 -0.00005 2.04309 A25 2.08529 -0.00006 0.00022 -0.00022 0.00000 2.08529 A26 2.08210 0.00002 -0.00009 0.00009 -0.00000 2.08210 A27 2.08908 -0.00003 0.00012 -0.00016 -0.00004 2.08904 A28 2.11200 0.00001 -0.00002 0.00006 0.00004 2.11204 A29 2.11734 0.00001 -0.00003 0.00003 -0.00000 2.11734 A30 2.07313 0.00000 -0.00007 0.00004 -0.00003 2.07310 A31 2.09272 -0.00001 0.00010 -0.00006 0.00003 2.09275 A32 2.08006 0.00001 0.00004 -0.00004 0.00001 2.08007 A33 2.10249 0.00001 -0.00004 0.00007 0.00003 2.10252 A34 2.10063 -0.00001 -0.00000 -0.00003 -0.00004 2.10059 A35 2.09795 0.00001 -0.00001 0.00002 0.00001 2.09796 A36 2.10006 -0.00002 0.00002 -0.00006 -0.00003 2.10003 A37 2.08517 0.00000 -0.00002 0.00003 0.00002 2.08519 A38 2.10362 0.00002 -0.00013 0.00012 -0.00001 2.10361 A39 2.08935 -0.00002 0.00006 -0.00009 -0.00003 2.08933 A40 2.09021 -0.00000 0.00007 -0.00003 0.00004 2.09025 D1 3.01534 0.00001 -0.00204 0.00041 -0.00162 3.01372 D2 0.90938 0.00001 -0.00193 0.00044 -0.00149 0.90789 D3 -1.15663 0.00001 -0.00151 0.00053 -0.00098 -1.15761 D4 0.94848 -0.00000 -0.00212 0.00022 -0.00190 0.94658 D5 -1.15748 -0.00001 -0.00201 0.00024 -0.00177 -1.15925 D6 3.05969 -0.00000 -0.00159 0.00034 -0.00125 3.05844 D7 -1.10785 -0.00001 -0.00186 -0.00002 -0.00188 -1.10972 D8 3.06938 -0.00001 -0.00175 0.00001 -0.00174 3.06764 D9 1.00337 -0.00001 -0.00133 0.00010 -0.00123 1.00214 D10 2.63116 0.00000 0.00367 -0.00023 0.00345 2.63461 D11 -0.53989 0.00001 0.00343 0.00016 0.00359 -0.53630 D12 -1.55872 -0.00001 0.00413 -0.00035 0.00379 -1.55494 D13 1.55341 -0.00000 0.00389 0.00004 0.00392 1.55734 D14 0.47468 0.00002 0.00326 0.00021 0.00347 0.47815 D15 -2.69637 0.00003 0.00301 0.00059 0.00361 -2.69276 D16 -0.99876 0.00000 0.00796 -0.00002 0.00794 -0.99082 D17 2.15189 0.00002 0.00825 0.00034 0.00860 2.16049 D18 1.10453 0.00000 0.00814 0.00001 0.00816 1.11269 D19 -2.02800 0.00002 0.00844 0.00038 0.00882 -2.01919 D20 3.13710 -0.00000 0.00714 -0.00004 0.00710 -3.13898 D21 0.00457 0.00001 0.00743 0.00033 0.00776 0.01233 D22 -3.12646 0.00001 0.00065 0.00036 0.00101 -3.12545 D23 0.00644 -0.00000 0.00037 0.00001 0.00038 0.00682 D24 3.07266 0.00000 -0.00376 0.00131 -0.00244 3.07022 D25 -0.05190 0.00005 0.00019 0.00155 0.00174 -0.05016 D26 -0.03866 -0.00001 -0.00351 0.00092 -0.00259 -0.04125 D27 3.11996 0.00004 0.00043 0.00116 0.00159 3.12156 D28 0.00234 0.00004 0.00564 0.00086 0.00650 0.00884 D29 -3.13789 0.00004 0.00536 0.00061 0.00598 -3.13191 D30 3.12706 0.00000 0.00173 0.00062 0.00235 3.12941 D31 -0.01317 -0.00001 0.00145 0.00038 0.00183 -0.01134 D32 -3.13987 -0.00001 0.00014 -0.00043 -0.00029 -3.14016 D33 0.00461 -0.00002 0.00044 -0.00092 -0.00048 0.00413 D34 0.00033 -0.00000 0.00042 -0.00018 0.00024 0.00057 D35 -3.13838 -0.00001 0.00071 -0.00066 0.00005 -3.13833 D36 3.13999 0.00001 -0.00001 0.00038 0.00038 3.14037 D37 -0.00091 -0.00000 0.00034 0.00005 0.00038 -0.00053 D38 -0.00030 0.00000 -0.00027 0.00014 -0.00012 -0.00042 D39 -3.14120 -0.00001 0.00008 -0.00019 -0.00011 -3.14131 D40 -0.00016 0.00000 -0.00028 0.00011 -0.00017 -0.00033 D41 -3.14120 -0.00000 -0.00024 0.00007 -0.00017 -3.14137 D42 3.13851 0.00001 -0.00058 0.00060 0.00002 3.13853 D43 -0.00253 0.00001 -0.00054 0.00056 0.00002 -0.00251 D44 -0.00006 -0.00000 -0.00001 -0.00001 -0.00002 -0.00008 D45 -3.14076 -0.00001 0.00025 -0.00027 -0.00001 -3.14078 D46 3.14098 0.00000 -0.00005 0.00003 -0.00002 3.14096 D47 0.00027 -0.00000 0.00021 -0.00023 -0.00001 0.00026 D48 0.00009 0.00000 0.00017 -0.00003 0.00014 0.00023 D49 -3.14141 0.00000 0.00017 -0.00007 0.00010 -3.14132 D50 3.14080 0.00001 -0.00010 0.00023 0.00014 3.14094 D51 -0.00070 0.00001 -0.00010 0.00019 0.00009 -0.00061 D52 0.00009 -0.00000 -0.00003 -0.00004 -0.00007 0.00002 D53 3.14099 0.00001 -0.00038 0.00030 -0.00008 3.14091 D54 3.14159 -0.00000 -0.00003 0.00000 -0.00003 3.14156 D55 -0.00070 0.00001 -0.00037 0.00034 -0.00003 -0.00073 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.024915 0.001800 NO RMS Displacement 0.005787 0.001200 NO Predicted change in Energy=-4.895652D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.046616 -0.209039 -0.000606 2 6 0 0.017649 0.166831 1.484129 3 6 0 1.380962 0.155895 2.126899 4 8 0 1.999792 -1.046586 1.999330 5 1 0 2.855663 -0.969973 2.449489 6 8 0 1.892573 1.080699 2.704428 7 1 0 -0.621772 -0.547181 2.008630 8 1 0 -0.403082 1.160496 1.629382 9 6 0 -1.367078 -0.359850 -0.561339 10 7 0 -1.468279 -0.071005 -1.898369 11 6 0 -2.584574 -0.175150 -2.757601 12 6 0 -3.843496 -0.611104 -2.335857 13 6 0 -4.883394 -0.682188 -3.257564 14 6 0 -4.694703 -0.327998 -4.588263 15 6 0 -3.439286 0.106029 -5.003416 16 6 0 -2.392579 0.182253 -4.097069 17 1 0 -1.416175 0.521148 -4.428791 18 1 0 -3.271597 0.386946 -6.036216 19 1 0 -5.513978 -0.387881 -5.293846 20 1 0 -5.856161 -1.021153 -2.921442 21 1 0 -3.996027 -0.884368 -1.304276 22 1 0 -0.621473 0.247470 -2.343929 23 8 0 -2.295724 -0.735530 0.130388 24 1 0 0.549313 -1.172215 -0.127945 25 1 0 0.617345 0.527743 -0.572946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531848 0.000000 3 C 2.537703 1.507281 0.000000 4 O 2.918241 2.380485 1.358376 0.000000 5 H 3.804305 3.206020 1.883185 0.970066 0.000000 6 O 3.519686 2.416531 1.204386 2.243658 2.279866 7 H 2.144321 1.092599 2.125852 2.668724 3.530674 8 H 2.175941 1.088799 2.107026 3.283577 3.978805 9 C 1.528298 2.525629 3.878704 4.285377 5.221961 10 N 2.432173 3.702141 4.936846 5.307668 6.197458 11 C 3.811211 4.988065 6.300271 6.663649 7.572431 12 C 4.555000 5.486887 6.913715 7.288863 8.240574 13 C 5.927617 6.872024 8.302830 8.668678 9.620098 14 C 6.598549 7.702277 9.068697 9.419609 10.341669 15 C 6.105644 7.351350 8.606897 8.941507 9.814783 16 C 4.783700 6.079409 7.278605 7.613741 8.469303 17 H 4.720355 6.094589 7.136838 7.446299 8.233030 18 H 6.913344 8.211162 9.398731 9.716613 10.554228 19 H 7.679229 8.766273 10.144129 10.491951 11.417046 20 H 6.635781 7.437877 8.902087 9.269879 10.234520 21 H 4.300998 4.998982 6.462749 6.847626 7.813049 22 H 2.479094 3.881882 4.899637 5.235410 6.045618 23 O 2.404351 2.828173 4.277700 4.694801 5.654200 24 H 1.093905 2.162058 2.745877 2.577784 3.464580 25 H 1.093688 2.172890 2.830291 3.317571 4.048251 6 7 8 9 10 6 O 0.000000 7 H 3.075070 0.000000 8 H 2.536163 1.762900 0.000000 9 C 4.833812 2.682409 2.835490 0.000000 10 N 5.814421 4.025911 3.885392 1.371613 0.000000 11 C 7.173267 5.167974 5.078236 2.517931 1.412530 12 C 7.821071 5.409082 5.540590 3.056909 2.474825 13 C 9.196023 6.775873 6.881201 4.442748 3.726120 14 C 9.927737 7.756017 7.700178 5.224004 4.208490 15 C 9.422821 7.585107 7.370512 4.923732 3.682054 16 C 8.088887 6.399015 6.140627 3.721144 2.398489 17 H 7.883129 6.573644 6.175483 3.966831 2.599306 18 H 10.175893 8.521368 8.221202 5.844585 4.536899 19 H 10.999368 8.791200 8.743558 6.292390 5.291252 20 H 9.803626 7.206184 7.430052 5.114614 4.604669 21 H 7.389642 4.740742 5.069228 2.781806 2.721032 22 H 5.700930 4.424504 4.082709 2.025436 1.008479 23 O 5.240820 2.522971 3.069852 1.217376 2.289566 24 H 3.860350 2.515364 3.071937 2.126105 2.901335 25 H 3.559936 3.058661 2.508365 2.173911 2.542651 11 12 13 14 15 11 C 0.000000 12 C 1.397429 0.000000 13 C 2.406579 1.391396 0.000000 14 C 2.797736 2.424466 1.389898 0.000000 15 C 2.419355 2.791690 2.398903 1.391690 0.000000 16 C 1.399562 2.415874 2.766982 2.408610 1.386676 17 H 2.154731 3.399155 3.852454 3.390461 2.143711 18 H 3.396655 3.875026 3.385534 2.152427 1.083379 19 H 3.880618 3.404413 2.151905 1.082887 2.152357 20 H 3.383171 2.135854 1.083583 2.146565 3.383259 21 H 2.146472 1.078007 2.154909 3.403273 3.869687 22 H 2.050244 3.334464 4.456789 4.686086 3.877234 23 O 2.956001 2.914352 4.263461 5.309129 5.326528 24 H 4.210758 4.948384 6.288796 6.935910 6.427523 25 H 3.939424 4.929902 6.239330 6.713636 6.021890 16 17 18 19 20 16 C 0.000000 17 H 1.085474 0.000000 18 H 2.138893 2.458540 0.000000 19 H 3.391233 4.285632 2.485908 0.000000 20 H 3.850544 4.936018 4.285386 2.479198 0.000000 21 H 3.392406 4.288788 4.953008 4.297364 2.468610 22 H 2.492904 2.247910 4.547042 5.748241 5.417092 23 O 4.327020 4.810297 6.343444 6.316670 4.698081 24 H 5.122818 5.022738 7.206803 8.004074 6.989746 25 H 4.647413 4.359219 6.707534 7.792199 7.058385 21 22 23 24 25 21 H 0.000000 22 H 3.708038 0.000000 23 O 2.229674 3.145099 0.000000 24 H 4.703906 2.880422 2.889925 0.000000 25 H 4.879764 2.179358 3.252154 1.758554 0.000000 Stoichiometry C10H11NO3 Framework group C1[X(C10H11NO3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.748938 -0.376752 0.213208 2 6 0 2.856561 0.471874 -0.418901 3 6 0 4.238673 -0.078774 -0.177137 4 8 0 4.509900 -0.224201 1.145917 5 1 0 5.415454 -0.566103 1.209975 6 8 0 5.041873 -0.359467 -1.029562 7 1 0 2.802905 1.478694 0.002061 8 1 0 2.722173 0.553370 -1.496297 9 6 0 0.389473 0.311839 0.097495 10 7 0 -0.670233 -0.556977 0.038299 11 6 0 -2.055575 -0.282865 0.007803 12 6 0 -2.585778 1.009956 0.025324 13 6 0 -3.966380 1.180098 -0.005862 14 6 0 -4.827618 0.090271 -0.054447 15 6 0 -4.294854 -1.195283 -0.072219 16 6 0 -2.921097 -1.381602 -0.041412 17 1 0 -2.513319 -2.387480 -0.054905 18 1 0 -4.949054 -2.058003 -0.110235 19 1 0 -5.900015 0.238611 -0.079039 20 1 0 -4.368458 2.186228 0.007831 21 1 0 -1.922216 1.858820 0.060152 22 1 0 -0.434142 -1.537410 0.031718 23 8 0 0.281997 1.524454 0.093209 24 1 0 1.951956 -0.514204 1.279284 25 1 0 1.722136 -1.372549 -0.238259 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6236178 0.2294676 0.2195969 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 472 symmetry adapted cartesian basis functions of A symmetry. There are 444 symmetry adapted basis functions of A symmetry. 444 basis functions, 676 primitive gaussians, 472 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 812.3102526205 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 444 RedAO= T EigKep= 1.29D-06 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122261/Gau-1318114.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999993 -0.003821 0.000096 0.000021 Ang= -0.44 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. SCF Done: E(RB3LYP) = -668.362324696 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0039 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 0.000027291 -0.000067982 -0.000078587 2 6 0.000017284 -0.000013036 0.000025970 3 6 -0.000016406 0.000207696 0.000020226 4 8 0.000040043 -0.000115340 -0.000021882 5 1 0.000003076 0.000011820 0.000012900 6 8 -0.000023228 -0.000078658 -0.000010993 7 1 -0.000016603 -0.000010229 0.000012349 8 1 -0.000002565 0.000012726 0.000001958 9 6 -0.000061944 -0.000070634 0.000135669 10 7 -0.000131467 0.000108749 -0.000093943 11 6 0.000196802 0.000003192 0.000032693 12 6 -0.000210658 0.000031990 -0.000133904 13 6 0.000133141 0.000027126 0.000042524 14 6 0.000054491 0.000020193 0.000045102 15 6 0.000007672 -0.000010054 0.000097424 16 6 -0.000122051 -0.000072939 -0.000024929 17 1 0.000020446 0.000020286 0.000000615 18 1 -0.000004530 0.000001015 -0.000020959 19 1 -0.000006445 -0.000011953 -0.000020588 20 1 -0.000023467 0.000002786 -0.000000212 21 1 0.000021153 -0.000034989 0.000009124 22 1 0.000028298 -0.000037089 -0.000025321 23 8 0.000081888 0.000026242 -0.000044153 24 1 0.000006971 0.000011758 0.000030585 25 1 -0.000019189 0.000037324 0.000008334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000210658 RMS 0.000065682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000132543 RMS 0.000031446 Search for a local minimum. Step number 20 out of a maximum of 130 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= -1.15D-06 DEPred=-4.90D-07 R= 2.35D+00 TightC=F SS= 1.41D+00 RLast= 2.46D-02 DXNew= 1.2399D+00 7.3666D-02 Trust test= 2.35D+00 RLast= 2.46D-02 DXMaxT set to 7.37D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 -1 1 1 0 Eigenvalues --- 0.00040 0.00078 0.00223 0.00303 0.00604 Eigenvalues --- 0.01947 0.02402 0.02428 0.02785 0.02828 Eigenvalues --- 0.02843 0.02847 0.02853 0.02867 0.02869 Eigenvalues --- 0.02879 0.03829 0.03945 0.04372 0.05115 Eigenvalues --- 0.05211 0.05477 0.09247 0.09262 0.12747 Eigenvalues --- 0.12960 0.14804 0.15997 0.16000 0.16001 Eigenvalues --- 0.16022 0.16062 0.16599 0.21104 0.21881 Eigenvalues --- 0.21991 0.22043 0.22501 0.24085 0.24871 Eigenvalues --- 0.25208 0.26203 0.26731 0.28866 0.30044 Eigenvalues --- 0.31245 0.31989 0.32042 0.32212 0.32334 Eigenvalues --- 0.33190 0.33223 0.33242 0.33269 0.34809 Eigenvalues --- 0.38709 0.44344 0.44710 0.50378 0.50545 Eigenvalues --- 0.52885 0.54419 0.56168 0.56591 0.56798 Eigenvalues --- 0.57443 0.62152 1.01036 1.01850 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.87724545D-06. 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. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.69610 -1.64561 -0.06405 0.01355 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00980938 RMS(Int)= 0.00006559 Iteration 2 RMS(Cart)= 0.00007797 RMS(Int)= 0.00000173 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89477 0.00004 -0.00052 0.00021 -0.00031 2.89446 R2 2.88806 0.00002 0.00002 0.00007 0.00009 2.88816 R3 2.06718 -0.00001 -0.00001 -0.00004 -0.00005 2.06713 R4 2.06677 0.00001 0.00007 -0.00003 0.00005 2.06682 R5 2.84835 0.00000 0.00007 -0.00003 0.00004 2.84839 R6 2.06471 0.00002 0.00019 0.00003 0.00023 2.06494 R7 2.05753 0.00001 0.00002 -0.00000 0.00002 2.05755 R8 2.56696 0.00011 -0.00006 0.00024 0.00018 2.56714 R9 2.27596 -0.00008 -0.00000 -0.00007 -0.00008 2.27588 R10 1.83316 0.00001 -0.00001 0.00001 0.00001 1.83316 R11 2.59197 0.00010 0.00005 0.00015 0.00020 2.59217 R12 2.30051 -0.00010 0.00002 -0.00009 -0.00008 2.30043 R13 2.66929 -0.00007 -0.00007 -0.00015 -0.00022 2.66907 R14 1.90575 0.00002 0.00006 0.00001 0.00006 1.90581 R15 2.64076 0.00007 -0.00004 0.00014 0.00010 2.64086 R16 2.64479 -0.00004 0.00008 -0.00006 0.00003 2.64482 R17 2.62936 -0.00013 0.00008 -0.00021 -0.00014 2.62922 R18 2.03714 0.00001 0.00002 0.00002 0.00004 2.03718 R19 2.62653 -0.00005 -0.00012 -0.00000 -0.00012 2.62641 R20 2.04767 0.00002 0.00001 0.00003 0.00004 2.04771 R21 2.62991 -0.00007 0.00008 -0.00011 -0.00003 2.62988 R22 2.04636 0.00002 0.00001 0.00002 0.00003 2.04639 R23 2.62044 -0.00008 -0.00010 -0.00006 -0.00016 2.62028 R24 2.04729 0.00002 0.00001 0.00003 0.00003 2.04732 R25 2.05125 0.00002 0.00001 0.00004 0.00005 2.05129 A1 1.94157 -0.00003 0.00026 -0.00018 0.00008 1.94165 A2 1.91512 -0.00002 0.00031 -0.00015 0.00016 1.91528 A3 1.93028 0.00000 0.00016 -0.00017 -0.00001 1.93026 A4 1.87076 0.00004 0.00005 0.00037 0.00042 1.87118 A5 1.93604 -0.00000 -0.00052 -0.00008 -0.00060 1.93544 A6 1.86757 0.00001 -0.00027 0.00025 -0.00003 1.86754 A7 1.97626 0.00002 0.00178 0.00000 0.00179 1.97805 A8 1.89231 -0.00001 -0.00001 -0.00001 -0.00002 1.89229 A9 1.93965 -0.00000 0.00048 -0.00002 0.00045 1.94010 A10 1.89639 -0.00000 -0.00109 -0.00000 -0.00109 1.89530 A11 1.87469 -0.00001 -0.00034 0.00003 -0.00032 1.87437 A12 1.88201 0.00000 -0.00098 0.00001 -0.00097 1.88104 A13 1.95889 -0.00001 0.00047 -0.00011 0.00036 1.95925 A14 2.19338 0.00003 -0.00041 0.00020 -0.00021 2.19317 A15 2.13087 -0.00002 -0.00007 -0.00009 -0.00016 2.13071 A16 1.86340 -0.00002 -0.00010 -0.00013 -0.00023 1.86317 A17 1.98790 -0.00001 -0.00035 0.00008 -0.00027 1.98764 A18 2.12657 -0.00001 0.00037 -0.00003 0.00034 2.12691 A19 2.16831 0.00002 -0.00002 -0.00005 -0.00006 2.16825 A20 2.25976 0.00006 0.00009 0.00005 0.00013 2.25989 A21 2.02108 -0.00002 -0.00019 0.00002 -0.00019 2.02090 A22 2.00217 -0.00003 0.00000 -0.00007 -0.00008 2.00209 A23 2.15480 0.00007 0.00007 0.00006 0.00013 2.15493 A24 2.04309 -0.00000 -0.00008 0.00011 0.00003 2.04313 A25 2.08529 -0.00006 0.00001 -0.00017 -0.00016 2.08513 A26 2.08210 0.00002 -0.00001 0.00008 0.00007 2.08217 A27 2.08904 -0.00002 -0.00006 -0.00011 -0.00017 2.08887 A28 2.11204 0.00001 0.00007 0.00003 0.00010 2.11214 A29 2.11734 0.00001 -0.00001 0.00002 0.00001 2.11735 A30 2.07310 0.00001 -0.00005 0.00005 -0.00000 2.07309 A31 2.09275 -0.00001 0.00006 -0.00007 -0.00001 2.09274 A32 2.08007 0.00000 0.00001 -0.00003 -0.00002 2.08005 A33 2.10252 0.00001 0.00005 0.00003 0.00008 2.10260 A34 2.10059 -0.00001 -0.00006 0.00000 -0.00006 2.10054 A35 2.09796 0.00001 0.00002 0.00000 0.00003 2.09799 A36 2.10003 -0.00001 -0.00005 -0.00003 -0.00008 2.09995 A37 2.08519 0.00000 0.00003 0.00003 0.00006 2.08525 A38 2.10361 0.00002 -0.00003 0.00010 0.00007 2.10368 A39 2.08933 -0.00002 -0.00004 -0.00006 -0.00010 2.08923 A40 2.09025 -0.00001 0.00007 -0.00004 0.00003 2.09028 D1 3.01372 0.00001 -0.00302 0.00079 -0.00223 3.01149 D2 0.90789 0.00001 -0.00278 0.00080 -0.00198 0.90591 D3 -1.15761 0.00001 -0.00185 0.00081 -0.00104 -1.15865 D4 0.94658 -0.00000 -0.00344 0.00054 -0.00290 0.94368 D5 -1.15925 -0.00001 -0.00320 0.00055 -0.00265 -1.16190 D6 3.05844 -0.00000 -0.00227 0.00056 -0.00171 3.05673 D7 -1.10972 -0.00001 -0.00339 0.00043 -0.00295 -1.11267 D8 3.06764 -0.00001 -0.00314 0.00044 -0.00270 3.06493 D9 1.00214 -0.00001 -0.00222 0.00045 -0.00176 1.00037 D10 2.63461 -0.00000 0.00551 -0.00027 0.00525 2.63986 D11 -0.53630 0.00001 0.00568 0.00005 0.00573 -0.53058 D12 -1.55494 -0.00002 0.00607 -0.00032 0.00575 -1.54918 D13 1.55734 -0.00001 0.00623 -0.00001 0.00623 1.56357 D14 0.47815 0.00002 0.00549 0.00014 0.00564 0.48379 D15 -2.69276 0.00003 0.00566 0.00046 0.00611 -2.68665 D16 -0.99082 -0.00000 0.01452 0.00013 0.01465 -0.97617 D17 2.16049 0.00002 0.01572 0.00036 0.01607 2.17656 D18 1.11269 -0.00000 0.01490 0.00012 0.01501 1.12770 D19 -2.01919 0.00002 0.01609 0.00034 0.01643 -2.00275 D20 -3.13898 -0.00001 0.01299 0.00014 0.01313 -3.12585 D21 0.01233 0.00001 0.01419 0.00036 0.01456 0.02689 D22 -3.12545 0.00001 0.00183 0.00024 0.00207 -3.12338 D23 0.00682 -0.00000 0.00068 0.00002 0.00070 0.00752 D24 3.07022 0.00001 -0.00435 0.00132 -0.00304 3.06718 D25 -0.05016 0.00004 0.00281 0.00150 0.00432 -0.04584 D26 -0.04125 0.00000 -0.00453 0.00099 -0.00353 -0.04478 D27 3.12156 0.00003 0.00264 0.00118 0.00382 3.12538 D28 0.00884 0.00003 0.01123 -0.00006 0.01117 0.02001 D29 -3.13191 0.00002 0.01035 -0.00023 0.01012 -3.12180 D30 3.12941 0.00000 0.00413 -0.00025 0.00388 3.13329 D31 -0.01134 -0.00001 0.00324 -0.00041 0.00283 -0.00852 D32 -3.14016 -0.00001 -0.00049 -0.00036 -0.00085 -3.14101 D33 0.00413 -0.00002 -0.00080 -0.00075 -0.00155 0.00258 D34 0.00057 -0.00000 0.00042 -0.00019 0.00023 0.00080 D35 -3.13833 -0.00002 0.00011 -0.00058 -0.00047 -3.13879 D36 3.14037 0.00001 0.00064 0.00028 0.00092 3.14128 D37 -0.00053 -0.00000 0.00067 0.00004 0.00071 0.00018 D38 -0.00042 0.00000 -0.00021 0.00012 -0.00009 -0.00051 D39 -3.14131 -0.00001 -0.00018 -0.00012 -0.00030 3.14157 D40 -0.00033 0.00000 -0.00030 0.00012 -0.00018 -0.00050 D41 -3.14137 0.00000 -0.00030 0.00013 -0.00017 -3.14154 D42 3.13853 0.00001 0.00001 0.00052 0.00053 3.13906 D43 -0.00251 0.00001 0.00001 0.00053 0.00054 -0.00197 D44 -0.00008 -0.00000 -0.00003 0.00002 -0.00001 -0.00009 D45 -3.14078 -0.00001 -0.00001 -0.00018 -0.00019 -3.14097 D46 3.14096 0.00000 -0.00003 0.00001 -0.00002 3.14093 D47 0.00026 -0.00001 -0.00001 -0.00019 -0.00020 0.00006 D48 0.00023 0.00000 0.00025 -0.00009 0.00015 0.00039 D49 -3.14132 -0.00000 0.00017 -0.00011 0.00005 -3.14126 D50 3.14094 0.00001 0.00022 0.00010 0.00033 3.14126 D51 -0.00061 0.00001 0.00014 0.00008 0.00023 -0.00038 D52 0.00002 -0.00000 -0.00013 0.00003 -0.00010 -0.00009 D53 3.14091 0.00001 -0.00016 0.00027 0.00011 3.14101 D54 3.14156 -0.00000 -0.00005 0.00005 -0.00000 3.14156 D55 -0.00073 0.00001 -0.00008 0.00029 0.00021 -0.00052 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.044524 0.001800 NO RMS Displacement 0.009808 0.001200 NO Predicted change in Energy=-9.383327D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045926 -0.203100 -0.000483 2 6 0 0.017248 0.163077 1.486510 3 6 0 1.379879 0.150911 2.130748 4 8 0 2.009260 -1.043597 1.980815 5 1 0 2.863014 -0.968774 2.435280 6 8 0 1.882327 1.068132 2.727989 7 1 0 -0.620566 -0.555592 2.006839 8 1 0 -0.406047 1.154574 1.639022 9 6 0 -1.367829 -0.355696 -0.560714 10 7 0 -1.469941 -0.064848 -1.897350 11 6 0 -2.585228 -0.172672 -2.757245 12 6 0 -3.845704 -0.603112 -2.334301 13 6 0 -4.884696 -0.677471 -3.256662 14 6 0 -4.693802 -0.331753 -4.589209 15 6 0 -3.436999 0.097014 -5.005572 16 6 0 -2.391118 0.176256 -4.098657 17 1 0 -1.413613 0.511115 -4.431313 18 1 0 -3.267656 0.371358 -6.039886 19 1 0 -5.512362 -0.394243 -5.295418 20 1 0 -5.858591 -1.012264 -2.919565 21 1 0 -3.999739 -0.870256 -1.301320 22 1 0 -0.622788 0.252179 -2.343359 23 8 0 -2.295720 -0.733697 0.130690 24 1 0 0.552681 -1.163167 -0.134811 25 1 0 0.612601 0.539913 -0.568827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531684 0.000000 3 C 2.539075 1.507301 0.000000 4 O 2.913187 2.380864 1.358472 0.000000 5 H 3.801998 3.206188 1.883115 0.970069 0.000000 6 O 3.526040 2.416385 1.204344 2.243609 2.279565 7 H 2.144249 1.092719 2.125155 2.674848 3.534065 8 H 2.176128 1.088808 2.106814 3.283669 3.978617 9 C 1.528347 2.525607 3.879500 4.282208 5.220334 10 N 2.432091 3.703267 4.938988 5.301222 6.193809 11 C 3.810988 4.989495 6.302322 6.657104 7.568318 12 C 4.555381 5.487079 6.914617 7.286622 8.239509 13 C 5.927796 6.872645 8.303934 8.665555 9.618216 14 C 6.598331 7.704103 9.070854 9.412915 10.337056 15 C 6.105059 7.354135 8.610011 8.931536 9.807770 16 C 4.783108 6.082310 7.281934 7.603378 8.462230 17 H 4.719386 6.098288 7.141008 7.432939 8.223729 18 H 6.912613 8.214658 9.402524 9.704617 10.545592 19 H 7.679025 8.768223 10.146336 10.485229 11.412305 20 H 6.636196 7.437769 8.902477 9.269185 10.234386 21 H 4.301706 4.997595 6.462366 6.849126 7.814683 22 H 2.478613 3.884003 4.902914 5.225437 6.039614 23 O 2.404588 2.827060 4.277007 4.695940 5.654992 24 H 1.093881 2.162012 2.746600 2.571340 3.461328 25 H 1.093712 2.172754 2.833328 3.310413 4.045387 6 7 8 9 10 6 O 0.000000 7 H 3.069367 0.000000 8 H 2.535739 1.762378 0.000000 9 C 4.838013 2.681546 2.836332 0.000000 10 N 5.823668 4.025538 3.889060 1.371720 0.000000 11 C 7.182369 5.167496 5.083067 2.517996 1.412413 12 C 7.824971 5.408259 5.541480 3.057235 2.474854 13 C 9.200858 6.775109 6.883489 4.442975 3.726069 14 C 9.937129 7.755591 7.706158 5.224121 4.208399 15 C 9.436432 7.584991 7.379412 4.923735 3.681923 16 C 8.103140 6.399026 6.149681 3.721174 2.398427 17 H 7.901208 6.573932 6.186937 3.966736 2.599206 18 H 10.192323 8.521508 8.232124 5.844594 4.536812 19 H 11.008861 8.790828 8.749843 6.292540 5.291175 20 H 9.805342 7.205200 7.430084 5.114900 4.604647 21 H 7.388598 4.739381 5.065587 2.782125 2.720995 22 H 5.714888 4.424558 4.089089 2.025443 1.008512 23 O 5.239143 2.521467 3.067816 1.217336 2.289589 24 H 3.865524 2.516410 3.072062 2.126444 2.898940 25 H 3.572144 3.058576 2.507997 2.173542 2.543166 11 12 13 14 15 11 C 0.000000 12 C 1.397483 0.000000 13 C 2.406615 1.391325 0.000000 14 C 2.797764 2.424359 1.389835 0.000000 15 C 2.419343 2.791577 2.398820 1.391673 0.000000 16 C 1.399577 2.415820 2.766900 2.408540 1.386593 17 H 2.154704 3.399122 3.852397 3.390428 2.143675 18 H 3.396677 3.874932 3.385439 2.152376 1.083397 19 H 3.880661 3.404349 2.151908 1.082902 2.152319 20 H 3.383219 2.135803 1.083601 2.146518 3.383198 21 H 2.146435 1.078027 2.154919 3.403222 3.869595 22 H 2.050115 3.334485 4.456706 4.685934 3.877014 23 O 2.956134 2.914735 4.263814 5.309407 5.326704 24 H 4.207697 4.949466 6.288635 6.932424 6.421053 25 H 3.939932 4.929492 6.239132 6.714253 6.023298 16 17 18 19 20 16 C 0.000000 17 H 1.085499 0.000000 18 H 2.138867 2.458560 0.000000 19 H 3.391145 4.285568 2.485776 0.000000 20 H 3.850481 4.935980 4.285296 2.479214 0.000000 21 H 3.392336 4.288717 4.952934 4.297375 2.468646 22 H 2.492755 2.247667 4.546850 5.748082 5.417053 23 O 4.327181 4.810357 6.343644 6.317014 4.698479 24 H 5.115867 5.012930 7.198588 8.000492 6.991570 25 H 4.649116 4.361785 6.709493 7.792848 7.057730 21 22 23 24 25 21 H 0.000000 22 H 3.708032 0.000000 23 O 2.230018 3.145086 0.000000 24 H 4.708617 2.874477 2.892806 0.000000 25 H 4.878402 2.181270 3.251113 1.758535 0.000000 Stoichiometry C10H11NO3 Framework group C1[X(C10H11NO3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.748291 -0.381990 0.202712 2 6 0 2.857847 0.477869 -0.410138 3 6 0 4.240321 -0.074488 -0.174291 4 8 0 4.501922 -0.260181 1.145758 5 1 0 5.409096 -0.598450 1.206127 6 8 0 5.051892 -0.323849 -1.028468 7 1 0 2.802398 1.477130 0.028540 8 1 0 2.727192 0.579561 -1.486284 9 6 0 0.389406 0.309449 0.096932 10 7 0 -0.670918 -0.557820 0.025006 11 6 0 -2.056098 -0.282788 0.001688 12 6 0 -2.585665 1.010183 0.029007 13 6 0 -3.966199 1.181216 0.003327 14 6 0 -4.828142 0.092225 -0.049518 15 6 0 -4.296119 -1.193440 -0.077281 16 6 0 -2.922461 -1.380677 -0.051899 17 1 0 -2.515240 -2.386670 -0.073283 18 1 0 -4.950971 -2.055526 -0.118811 19 1 0 -5.900561 0.241196 -0.069554 20 1 0 -4.367701 2.187461 0.024771 21 1 0 -1.921460 1.858404 0.067666 22 1 0 -0.435418 -1.538305 0.008101 23 8 0 0.282640 1.522025 0.109781 24 1 0 1.948772 -0.540697 1.266288 25 1 0 1.721595 -1.368670 -0.268410 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6274795 0.2293860 0.2195137 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 472 symmetry adapted cartesian basis functions of A symmetry. There are 444 symmetry adapted basis functions of A symmetry. 444 basis functions, 676 primitive gaussians, 472 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 812.2937107689 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 444 RedAO= T EigKep= 1.28D-06 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122261/Gau-1318114.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999976 -0.006876 0.000152 0.000038 Ang= -0.79 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. SCF Done: E(RB3LYP) = -668.362325861 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0039 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 0.000016418 -0.000025373 -0.000062322 2 6 0.000004508 -0.000007865 0.000033671 3 6 -0.000017280 0.000133642 0.000006280 4 8 0.000032621 -0.000085183 -0.000008647 5 1 0.000003586 0.000006440 0.000007308 6 8 -0.000015877 -0.000048402 -0.000013167 7 1 -0.000004301 -0.000003019 0.000010123 8 1 -0.000013308 0.000006156 -0.000001845 9 6 -0.000041840 -0.000027956 0.000073230 10 7 -0.000035603 0.000029044 -0.000041394 11 6 0.000091439 0.000027196 -0.000007962 12 6 -0.000108735 0.000014678 -0.000068015 13 6 0.000070690 0.000000649 0.000058345 14 6 0.000043093 0.000019851 -0.000010882 15 6 -0.000026691 -0.000007666 0.000034905 16 6 -0.000049879 -0.000034335 0.000022158 17 1 0.000009822 0.000008097 -0.000003409 18 1 0.000001057 -0.000001626 -0.000009907 19 1 -0.000005351 -0.000004799 -0.000006834 20 1 -0.000013109 0.000005031 -0.000002293 21 1 0.000007144 -0.000025327 0.000001073 22 1 0.000006925 -0.000016462 -0.000015084 23 8 0.000053429 0.000014383 -0.000023711 24 1 -0.000001634 0.000008304 0.000021361 25 1 -0.000007124 0.000014542 0.000007017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133642 RMS 0.000035884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086360 RMS 0.000017715 Search for a local minimum. Step number 21 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 DE= -1.17D-06 DEPred=-9.38D-07 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 4.39D-02 DXNew= 1.2399D+00 1.3161D-01 Trust test= 1.24D+00 RLast= 4.39D-02 DXMaxT set to 7.37D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 -1 1 1 ITU= 0 Eigenvalues --- 0.00041 0.00077 0.00229 0.00299 0.00603 Eigenvalues --- 0.01783 0.02400 0.02426 0.02744 0.02809 Eigenvalues --- 0.02829 0.02844 0.02850 0.02862 0.02869 Eigenvalues --- 0.02876 0.03766 0.03928 0.04369 0.05106 Eigenvalues --- 0.05225 0.05417 0.09109 0.09275 0.12713 Eigenvalues --- 0.13003 0.14826 0.15982 0.16001 0.16005 Eigenvalues --- 0.16022 0.16025 0.16574 0.21123 0.21814 Eigenvalues --- 0.21989 0.22027 0.22507 0.23845 0.24871 Eigenvalues --- 0.25075 0.26178 0.26767 0.28661 0.30032 Eigenvalues --- 0.31262 0.31991 0.32046 0.32178 0.32300 Eigenvalues --- 0.33190 0.33220 0.33242 0.33262 0.34662 Eigenvalues --- 0.38569 0.43972 0.44711 0.50318 0.50543 Eigenvalues --- 0.52889 0.54472 0.55041 0.56452 0.56593 Eigenvalues --- 0.57340 0.58781 1.00503 1.01312 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.98813875D-07. 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. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.78734 -1.97083 1.04399 0.13950 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00145241 RMS(Int)= 0.00000130 Iteration 2 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000110 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89446 0.00003 0.00022 -0.00002 0.00019 2.89466 R2 2.88816 -0.00000 0.00006 -0.00005 0.00001 2.88817 R3 2.06713 -0.00001 -0.00004 -0.00001 -0.00005 2.06709 R4 2.06682 0.00000 -0.00002 0.00002 0.00000 2.06682 R5 2.84839 -0.00000 -0.00002 -0.00001 -0.00003 2.84836 R6 2.06494 0.00001 0.00001 -0.00001 0.00000 2.06494 R7 2.05755 0.00001 0.00000 0.00003 0.00003 2.05758 R8 2.56714 0.00009 0.00022 0.00005 0.00027 2.56741 R9 2.27588 -0.00005 -0.00007 -0.00001 -0.00008 2.27580 R10 1.83316 0.00001 0.00001 0.00000 0.00002 1.83318 R11 2.59217 0.00005 0.00015 -0.00001 0.00015 2.59232 R12 2.30043 -0.00006 -0.00009 -0.00000 -0.00010 2.30033 R13 2.66907 -0.00002 -0.00016 0.00003 -0.00012 2.66895 R14 1.90581 0.00001 0.00002 0.00001 0.00003 1.90584 R15 2.64086 0.00004 0.00014 0.00001 0.00015 2.64101 R16 2.64482 -0.00003 -0.00005 -0.00003 -0.00008 2.64474 R17 2.62922 -0.00008 -0.00021 -0.00001 -0.00021 2.62901 R18 2.03718 0.00001 0.00002 0.00001 0.00003 2.03721 R19 2.62641 -0.00000 -0.00002 0.00004 0.00002 2.62643 R20 2.04771 0.00001 0.00003 0.00000 0.00003 2.04774 R21 2.62988 -0.00005 -0.00011 -0.00001 -0.00012 2.62976 R22 2.04639 0.00001 0.00002 0.00000 0.00003 2.04641 R23 2.62028 -0.00002 -0.00008 0.00004 -0.00004 2.62024 R24 2.04732 0.00001 0.00003 0.00000 0.00003 2.04735 R25 2.05129 0.00001 0.00004 0.00001 0.00005 2.05134 A1 1.94165 -0.00002 -0.00018 -0.00004 -0.00022 1.94143 A2 1.91528 -0.00001 -0.00013 0.00000 -0.00013 1.91516 A3 1.93026 0.00000 -0.00017 0.00004 -0.00013 1.93014 A4 1.87118 0.00002 0.00038 -0.00002 0.00036 1.87154 A5 1.93544 0.00000 -0.00013 0.00003 -0.00010 1.93535 A6 1.86754 0.00001 0.00026 -0.00001 0.00025 1.86779 A7 1.97805 -0.00000 -0.00012 -0.00003 -0.00014 1.97790 A8 1.89229 0.00001 0.00001 0.00010 0.00011 1.89239 A9 1.94010 -0.00001 -0.00007 -0.00004 -0.00011 1.93999 A10 1.89530 -0.00000 0.00006 -0.00004 0.00002 1.89533 A11 1.87437 0.00001 0.00005 0.00008 0.00013 1.87451 A12 1.88104 -0.00000 0.00007 -0.00008 -0.00001 1.88103 A13 1.95925 -0.00000 -0.00011 0.00005 -0.00006 1.95919 A14 2.19317 0.00001 0.00017 -0.00005 0.00012 2.19329 A15 2.13071 -0.00001 -0.00007 0.00000 -0.00006 2.13065 A16 1.86317 -0.00001 -0.00012 0.00000 -0.00012 1.86305 A17 1.98764 0.00001 0.00004 -0.00006 -0.00002 1.98761 A18 2.12691 -0.00002 -0.00000 0.00002 0.00002 2.12693 A19 2.16825 0.00001 -0.00002 0.00004 0.00002 2.16826 A20 2.25989 0.00002 0.00006 -0.00003 0.00003 2.25992 A21 2.02090 -0.00000 -0.00002 0.00003 0.00002 2.02091 A22 2.00209 -0.00002 -0.00007 0.00000 -0.00007 2.00202 A23 2.15493 0.00002 0.00008 -0.00000 0.00007 2.15500 A24 2.04313 0.00001 0.00009 -0.00001 0.00008 2.04321 A25 2.08513 -0.00003 -0.00017 0.00001 -0.00015 2.08498 A26 2.08217 0.00001 0.00007 0.00000 0.00008 2.08225 A27 2.08887 -0.00001 -0.00012 0.00004 -0.00008 2.08879 A28 2.11214 -0.00000 0.00004 -0.00004 0.00001 2.11215 A29 2.11735 0.00000 0.00002 -0.00001 0.00001 2.11737 A30 2.07309 0.00001 0.00004 0.00002 0.00006 2.07315 A31 2.09274 -0.00001 -0.00006 -0.00001 -0.00007 2.09266 A32 2.08005 -0.00000 -0.00003 -0.00000 -0.00003 2.08002 A33 2.10260 0.00000 0.00003 -0.00002 0.00001 2.10261 A34 2.10054 0.00000 -0.00001 0.00002 0.00002 2.10055 A35 2.09799 0.00000 0.00001 0.00000 0.00001 2.09800 A36 2.09995 -0.00000 -0.00004 0.00002 -0.00001 2.09994 A37 2.08525 0.00000 0.00003 -0.00002 0.00000 2.08525 A38 2.10368 0.00001 0.00009 -0.00001 0.00008 2.10376 A39 2.08923 -0.00001 -0.00006 0.00002 -0.00004 2.08919 A40 2.09028 -0.00001 -0.00003 -0.00002 -0.00004 2.09023 D1 3.01149 0.00001 0.00088 0.00004 0.00092 3.01241 D2 0.90591 0.00001 0.00086 0.00004 0.00090 0.90682 D3 -1.15865 0.00001 0.00081 0.00010 0.00091 -1.15774 D4 0.94368 -0.00000 0.00060 0.00010 0.00069 0.94437 D5 -1.16190 -0.00000 0.00058 0.00009 0.00068 -1.16122 D6 3.05673 0.00000 0.00053 0.00015 0.00069 3.05741 D7 -1.11267 -0.00000 0.00046 0.00008 0.00055 -1.11213 D8 3.06493 -0.00000 0.00045 0.00008 0.00053 3.06546 D9 1.00037 -0.00000 0.00040 0.00014 0.00054 1.00091 D10 2.63986 -0.00000 0.00035 -0.00003 0.00032 2.64018 D11 -0.53058 0.00001 0.00078 -0.00007 0.00071 -0.52986 D12 -1.54918 -0.00001 0.00033 -0.00007 0.00026 -1.54892 D13 1.56357 -0.00001 0.00075 -0.00010 0.00065 1.56422 D14 0.48379 0.00001 0.00080 -0.00008 0.00071 0.48450 D15 -2.68665 0.00002 0.00122 -0.00011 0.00111 -2.68554 D16 -0.97617 -0.00001 -0.00095 -0.00008 -0.00103 -0.97720 D17 2.17656 0.00000 -0.00085 -0.00003 -0.00088 2.17568 D18 1.12770 -0.00000 -0.00097 0.00001 -0.00097 1.12673 D19 -2.00275 0.00001 -0.00087 0.00005 -0.00082 -2.00357 D20 -3.12585 -0.00001 -0.00083 -0.00006 -0.00090 -3.12674 D21 0.02689 0.00001 -0.00073 -0.00002 -0.00075 0.02614 D22 -3.12338 0.00001 0.00009 0.00001 0.00010 -3.12328 D23 0.00752 -0.00000 -0.00001 -0.00003 -0.00003 0.00749 D24 3.06718 0.00002 0.00107 -0.00007 0.00101 3.06819 D25 -0.04584 0.00002 0.00187 -0.00011 0.00176 -0.04408 D26 -0.04478 0.00001 0.00064 -0.00003 0.00060 -0.04418 D27 3.12538 0.00001 0.00143 -0.00008 0.00136 3.12673 D28 0.02001 0.00000 0.00061 0.00023 0.00084 0.02085 D29 -3.12180 0.00000 0.00038 0.00020 0.00058 -3.12121 D30 3.13329 -0.00000 -0.00018 0.00028 0.00009 3.13338 D31 -0.00852 -0.00000 -0.00041 0.00024 -0.00016 -0.00868 D32 -3.14101 -0.00001 -0.00037 -0.00007 -0.00044 -3.14146 D33 0.00258 -0.00001 -0.00076 -0.00014 -0.00090 0.00168 D34 0.00080 -0.00000 -0.00014 -0.00004 -0.00018 0.00062 D35 -3.13879 -0.00001 -0.00053 -0.00010 -0.00064 -3.13943 D36 3.14128 0.00000 0.00030 0.00007 0.00037 -3.14153 D37 0.00018 0.00000 0.00004 0.00012 0.00016 0.00035 D38 -0.00051 0.00000 0.00008 0.00004 0.00012 -0.00039 D39 3.14157 -0.00000 -0.00017 0.00009 -0.00008 3.14149 D40 -0.00050 0.00000 0.00010 0.00000 0.00010 -0.00040 D41 -3.14154 0.00000 0.00010 0.00004 0.00014 -3.14140 D42 3.13906 0.00001 0.00050 0.00007 0.00057 3.13963 D43 -0.00197 0.00001 0.00049 0.00011 0.00060 -0.00137 D44 -0.00009 0.00000 0.00000 0.00003 0.00004 -0.00005 D45 -3.14097 -0.00000 -0.00019 0.00004 -0.00015 -3.14111 D46 3.14093 0.00000 0.00001 -0.00001 0.00000 3.14094 D47 0.00006 -0.00000 -0.00018 0.00000 -0.00018 -0.00012 D48 0.00039 -0.00000 -0.00006 -0.00003 -0.00010 0.00029 D49 -3.14126 -0.00000 -0.00008 -0.00006 -0.00014 -3.14141 D50 3.14126 0.00000 0.00013 -0.00004 0.00009 3.14135 D51 -0.00038 0.00000 0.00011 -0.00007 0.00004 -0.00035 D52 -0.00009 -0.00000 0.00002 -0.00000 0.00002 -0.00007 D53 3.14101 0.00000 0.00028 -0.00005 0.00022 3.14124 D54 3.14156 0.00000 0.00004 0.00003 0.00006 -3.14156 D55 -0.00052 0.00000 0.00030 -0.00002 0.00027 -0.00025 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.005249 0.001800 NO RMS Displacement 0.001453 0.001200 NO Predicted change in Energy=-7.815413D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.046150 -0.203469 -0.000604 2 6 0 0.016770 0.161873 1.486686 3 6 0 1.379476 0.151748 2.130765 4 8 0 2.010420 -1.042138 1.981145 5 1 0 2.864081 -0.965997 2.435585 6 8 0 1.880822 1.069691 2.727732 7 1 0 -0.619760 -0.558158 2.006705 8 1 0 -0.408323 1.152555 1.639611 9 6 0 -1.367461 -0.356952 -0.560965 10 7 0 -1.469675 -0.065807 -1.897608 11 6 0 -2.585021 -0.173162 -2.757377 12 6 0 -3.845923 -0.602443 -2.334262 13 6 0 -4.885056 -0.675912 -3.256364 14 6 0 -4.694064 -0.330569 -4.589006 15 6 0 -3.436952 0.096850 -5.005610 16 6 0 -2.390881 0.175264 -4.098872 17 1 0 -1.413140 0.509301 -4.431747 18 1 0 -3.267474 0.370759 -6.040034 19 1 0 -5.512779 -0.392488 -5.295107 20 1 0 -5.859269 -1.009675 -2.919105 21 1 0 -3.999910 -0.869788 -1.301308 22 1 0 -0.622334 0.250448 -2.343838 23 8 0 -2.295175 -0.735410 0.130335 24 1 0 0.554018 -1.162879 -0.135226 25 1 0 0.611998 0.540646 -0.568331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531786 0.000000 3 C 2.539029 1.507285 0.000000 4 O 2.913598 2.380919 1.358617 0.000000 5 H 3.802262 3.206194 1.883167 0.970077 0.000000 6 O 3.525730 2.416406 1.204300 2.243660 2.279512 7 H 2.144419 1.092719 2.125159 2.674461 3.533754 8 H 2.176155 1.088825 2.106910 3.283845 3.978751 9 C 1.528351 2.525500 3.879413 4.282743 5.220746 10 N 2.432139 3.703350 4.938905 5.301793 6.194218 11 C 3.811008 4.989352 6.302121 6.657837 7.568894 12 C 4.555586 5.486731 6.914481 7.287854 8.240616 13 C 5.927897 6.872140 8.303646 8.666788 9.619332 14 C 6.598425 7.703797 9.070603 9.413996 10.337998 15 C 6.105102 7.354068 8.609810 8.932295 9.808365 16 C 4.783133 6.082386 7.281794 7.603955 8.462637 17 H 4.719385 6.098623 7.140946 7.433230 8.223829 18 H 6.912637 8.214707 9.402343 9.705244 10.546041 19 H 7.679139 8.767893 10.146080 10.486392 11.413338 20 H 6.636383 7.437160 8.902219 9.270680 10.235792 21 H 4.301907 4.997094 6.462232 6.850421 7.815880 22 H 2.478641 3.884484 4.902964 5.225673 6.039678 23 O 2.404560 2.826640 4.276895 4.696566 5.655552 24 H 1.093856 2.161990 2.746696 2.571909 3.461824 25 H 1.093712 2.172754 2.832910 3.310682 4.045412 6 7 8 9 10 6 O 0.000000 7 H 3.069639 0.000000 8 H 2.535953 1.762385 0.000000 9 C 4.837580 2.681878 2.835682 0.000000 10 N 5.823140 4.025969 3.888803 1.371797 0.000000 11 C 7.181564 5.167877 5.082228 2.518026 1.412347 12 C 7.824028 5.408704 5.539745 3.057387 2.474913 13 C 9.199654 6.775435 6.881497 4.443015 3.726027 14 C 9.936021 7.755976 7.704732 5.224184 4.208373 15 C 9.435555 7.585391 7.378757 4.923778 3.681889 16 C 8.102467 6.399442 6.149457 3.721214 2.398395 17 H 7.900782 6.574389 6.187473 3.966792 2.599193 18 H 10.191525 8.521930 8.231822 5.844639 4.536779 19 H 11.007690 8.791219 8.748311 6.292616 5.291163 20 H 9.804057 7.205548 7.427647 5.114998 4.604658 21 H 7.387675 4.739776 5.063435 2.782246 2.721038 22 H 5.714698 4.425052 4.089922 2.025534 1.008526 23 O 5.238684 2.521745 3.066356 1.217284 2.289623 24 H 3.865399 2.516210 3.072031 2.126700 2.899119 25 H 3.571251 3.058661 2.508085 2.173476 2.543251 11 12 13 14 15 11 C 0.000000 12 C 1.397562 0.000000 13 C 2.406638 1.391211 0.000000 14 C 2.797803 2.424279 1.389847 0.000000 15 C 2.419347 2.791481 2.398756 1.391609 0.000000 16 C 1.399536 2.415745 2.766809 2.408475 1.386573 17 H 2.154664 3.399095 3.852332 3.390365 2.143653 18 H 3.396679 3.874851 3.385397 2.152325 1.083412 19 H 3.880714 3.404276 2.151938 1.082916 2.152283 20 H 3.383283 2.135753 1.083619 2.146498 3.383122 21 H 2.146470 1.078044 2.154835 3.403170 3.869517 22 H 2.050025 3.334522 4.456641 4.685866 3.876943 23 O 2.956182 2.914916 4.263889 5.309496 5.326747 24 H 4.208180 4.950689 6.289846 6.933344 6.421479 25 H 3.939845 4.929322 6.238841 6.714100 6.023321 16 17 18 19 20 16 C 0.000000 17 H 1.085525 0.000000 18 H 2.138865 2.458523 0.000000 19 H 3.391101 4.285517 2.485731 0.000000 20 H 3.850408 4.935933 4.285230 2.479185 0.000000 21 H 3.392266 4.288696 4.952872 4.297327 2.468613 22 H 2.492700 2.247608 4.546768 5.748026 5.417040 23 O 4.327202 4.810393 6.343692 6.317119 4.698624 24 H 5.116009 5.012583 7.198792 8.001493 6.993118 25 H 4.649249 4.362127 6.709598 7.792692 7.057402 21 22 23 24 25 21 H 0.000000 22 H 3.708074 0.000000 23 O 2.230197 3.145131 0.000000 24 H 4.709979 2.873894 2.893294 0.000000 25 H 4.878142 2.181792 3.250863 1.758675 0.000000 Stoichiometry C10H11NO3 Framework group C1[X(C10H11NO3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.748360 -0.382179 0.203008 2 6 0 2.857657 0.478916 -0.408832 3 6 0 4.240128 -0.074312 -0.175123 4 8 0 4.502991 -0.261734 1.144580 5 1 0 5.410129 -0.600370 1.203528 6 8 0 5.050810 -0.322867 -1.030315 7 1 0 2.802762 1.477263 0.031992 8 1 0 2.726118 0.582907 -1.484668 9 6 0 0.389441 0.309385 0.098436 10 7 0 -0.670940 -0.557874 0.025764 11 6 0 -2.056050 -0.282854 0.002065 12 6 0 -2.585734 1.010167 0.028754 13 6 0 -3.966136 1.181208 0.002200 14 6 0 -4.828094 0.092219 -0.050788 15 6 0 -4.296088 -1.193401 -0.077754 16 6 0 -2.922466 -1.380646 -0.051565 17 1 0 -2.515278 -2.386688 -0.072545 18 1 0 -4.950945 -2.055506 -0.119245 19 1 0 -5.900514 0.241206 -0.071376 20 1 0 -4.367696 2.187462 0.023030 21 1 0 -1.921529 1.858380 0.068044 22 1 0 -0.435505 -1.538395 0.009214 23 8 0 0.282693 1.521899 0.112362 24 1 0 1.949355 -0.542569 1.266209 25 1 0 1.721634 -1.367979 -0.269949 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6270735 0.2293900 0.2195173 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 472 symmetry adapted cartesian basis functions of A symmetry. There are 444 symmetry adapted basis functions of A symmetry. 444 basis functions, 676 primitive gaussians, 472 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 812.2926287653 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 444 RedAO= T EigKep= 1.28D-06 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122261/Gau-1318114.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000317 -0.000020 -0.000000 Ang= -0.04 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) = -668.362326010 A.U. after 8 cycles NFock= 8 Conv=0.76D-08 -V/T= 2.0039 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 -0.000001696 -0.000000603 0.000001818 2 6 0.000003795 -0.000001533 0.000000025 3 6 -0.000005118 0.000019610 0.000001392 4 8 0.000002081 -0.000009108 -0.000002299 5 1 -0.000001754 0.000001203 -0.000000285 6 8 0.000001728 -0.000004455 0.000001008 7 1 -0.000000347 -0.000000994 -0.000000422 8 1 0.000001287 -0.000002495 0.000000851 9 6 0.000001712 0.000000370 -0.000001684 10 7 0.000001103 0.000001787 0.000002667 11 6 0.000000852 0.000002643 -0.000014122 12 6 -0.000005636 -0.000001158 0.000003392 13 6 -0.000000109 -0.000003906 0.000012436 14 6 0.000007424 0.000003810 -0.000014519 15 6 -0.000015420 -0.000001771 -0.000006497 16 6 0.000009446 0.000000767 0.000015971 17 1 -0.000001521 -0.000001060 -0.000001185 18 1 0.000001590 -0.000000572 0.000000915 19 1 -0.000000519 0.000000721 0.000001766 20 1 0.000000728 0.000000615 -0.000001135 21 1 0.000000166 -0.000001424 -0.000002479 22 1 -0.000001755 -0.000001114 0.000001049 23 8 0.000000905 -0.000000047 -0.000000762 24 1 0.000001031 -0.000000135 -0.000000552 25 1 0.000000030 -0.000001152 0.000002652 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019610 RMS 0.000005104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011257 RMS 0.000002526 Search for a local minimum. Step number 22 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 DE= -1.49D-07 DEPred=-7.82D-08 R= 1.90D+00 Trust test= 1.90D+00 RLast= 4.81D-03 DXMaxT set to 7.37D-01 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 -1 1 ITU= 1 0 Eigenvalues --- 0.00041 0.00076 0.00231 0.00289 0.00628 Eigenvalues --- 0.01546 0.02394 0.02421 0.02565 0.02815 Eigenvalues --- 0.02829 0.02844 0.02851 0.02863 0.02868 Eigenvalues --- 0.02879 0.03730 0.03922 0.04366 0.05110 Eigenvalues --- 0.05215 0.05353 0.08950 0.09274 0.12708 Eigenvalues --- 0.12950 0.14818 0.15948 0.15998 0.16001 Eigenvalues --- 0.16022 0.16044 0.16529 0.21057 0.21633 Eigenvalues --- 0.21983 0.22031 0.22492 0.23625 0.24802 Eigenvalues --- 0.25020 0.26142 0.26811 0.28508 0.30032 Eigenvalues --- 0.31256 0.31984 0.32051 0.32145 0.32298 Eigenvalues --- 0.33186 0.33223 0.33243 0.33273 0.34678 Eigenvalues --- 0.38770 0.43753 0.44704 0.50116 0.50537 Eigenvalues --- 0.51046 0.52918 0.54740 0.56308 0.56595 Eigenvalues --- 0.57119 0.59658 0.99701 1.01251 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-2.01459019D-09. 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. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.99151 0.11843 -0.25944 0.14949 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00025114 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89466 0.00000 0.00001 -0.00001 -0.00000 2.89465 R2 2.88817 0.00000 0.00001 0.00000 0.00001 2.88817 R3 2.06709 0.00000 -0.00000 0.00000 0.00000 2.06709 R4 2.06682 -0.00000 -0.00000 -0.00000 -0.00001 2.06681 R5 2.84836 -0.00000 -0.00000 -0.00001 -0.00001 2.84835 R6 2.06494 0.00000 0.00001 -0.00000 0.00001 2.06495 R7 2.05758 -0.00000 0.00000 -0.00001 -0.00001 2.05757 R8 2.56741 0.00001 0.00002 0.00000 0.00002 2.56744 R9 2.27580 -0.00000 -0.00001 0.00000 -0.00001 2.27579 R10 1.83318 -0.00000 0.00000 -0.00000 -0.00000 1.83318 R11 2.59232 0.00000 0.00002 -0.00001 0.00001 2.59233 R12 2.30033 -0.00000 -0.00001 0.00000 -0.00000 2.30033 R13 2.66895 0.00001 -0.00002 0.00002 0.00001 2.66896 R14 1.90584 -0.00000 0.00000 -0.00001 -0.00000 1.90583 R15 2.64101 0.00001 0.00001 0.00000 0.00001 2.64102 R16 2.64474 -0.00001 -0.00000 -0.00001 -0.00001 2.64473 R17 2.62901 -0.00000 -0.00002 0.00001 -0.00001 2.62900 R18 2.03721 -0.00000 0.00000 -0.00001 -0.00000 2.03720 R19 2.62643 0.00001 -0.00000 0.00002 0.00002 2.62645 R20 2.04774 -0.00000 0.00000 -0.00000 -0.00000 2.04774 R21 2.62976 -0.00001 -0.00001 -0.00000 -0.00001 2.62975 R22 2.04641 -0.00000 0.00000 -0.00000 -0.00000 2.04641 R23 2.62024 0.00001 -0.00001 0.00003 0.00002 2.62026 R24 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R25 2.05134 -0.00000 0.00000 -0.00001 -0.00000 2.05134 A1 1.94143 0.00000 -0.00001 0.00002 0.00001 1.94144 A2 1.91516 -0.00000 -0.00001 0.00001 0.00000 1.91516 A3 1.93014 -0.00000 -0.00001 -0.00001 -0.00002 1.93012 A4 1.87154 -0.00000 0.00003 -0.00002 0.00002 1.87156 A5 1.93535 -0.00000 -0.00002 0.00001 -0.00001 1.93534 A6 1.86779 0.00000 0.00002 -0.00003 -0.00001 1.86778 A7 1.97790 -0.00000 0.00005 -0.00000 0.00005 1.97795 A8 1.89239 -0.00000 -0.00000 0.00000 -0.00000 1.89239 A9 1.93999 0.00000 0.00001 0.00001 0.00002 1.94002 A10 1.89533 0.00000 -0.00003 -0.00000 -0.00003 1.89529 A11 1.87451 -0.00000 -0.00001 -0.00000 -0.00001 1.87449 A12 1.88103 0.00000 -0.00003 -0.00000 -0.00003 1.88100 A13 1.95919 -0.00001 0.00000 -0.00002 -0.00002 1.95917 A14 2.19329 0.00001 0.00001 0.00002 0.00003 2.19332 A15 2.13065 -0.00000 -0.00001 0.00000 -0.00001 2.13064 A16 1.86305 -0.00000 -0.00002 -0.00001 -0.00002 1.86302 A17 1.98761 0.00000 0.00000 0.00000 0.00001 1.98762 A18 2.12693 -0.00000 0.00000 -0.00000 0.00000 2.12693 A19 2.16826 -0.00000 -0.00001 -0.00000 -0.00001 2.16826 A20 2.25992 0.00000 0.00001 0.00001 0.00002 2.25994 A21 2.02091 -0.00000 -0.00000 -0.00001 -0.00001 2.02090 A22 2.00202 -0.00000 -0.00001 -0.00000 -0.00001 2.00202 A23 2.15500 0.00000 0.00001 -0.00001 0.00000 2.15500 A24 2.04321 -0.00000 0.00001 -0.00001 0.00000 2.04321 A25 2.08498 0.00000 -0.00002 0.00001 -0.00000 2.08497 A26 2.08225 -0.00000 0.00001 -0.00001 -0.00000 2.08225 A27 2.08879 0.00000 -0.00001 0.00001 0.00000 2.08879 A28 2.11215 -0.00000 0.00000 -0.00001 -0.00000 2.11215 A29 2.11737 0.00000 0.00000 0.00000 0.00000 2.11737 A30 2.07315 0.00000 0.00000 0.00000 0.00000 2.07316 A31 2.09266 -0.00000 -0.00001 -0.00000 -0.00001 2.09266 A32 2.08002 -0.00000 -0.00000 -0.00000 -0.00000 2.08002 A33 2.10261 -0.00000 0.00000 -0.00001 -0.00001 2.10260 A34 2.10055 0.00000 -0.00000 0.00001 0.00001 2.10056 A35 2.09800 -0.00000 0.00000 -0.00000 -0.00000 2.09799 A36 2.09994 0.00000 -0.00000 0.00001 0.00001 2.09995 A37 2.08525 -0.00000 0.00000 -0.00001 -0.00001 2.08524 A38 2.10376 0.00000 0.00001 -0.00001 0.00000 2.10377 A39 2.08919 0.00000 -0.00001 0.00001 0.00001 2.08920 A40 2.09023 -0.00000 -0.00000 -0.00001 -0.00001 2.09022 D1 3.01241 0.00000 -0.00001 0.00007 0.00006 3.01246 D2 0.90682 0.00000 -0.00000 0.00007 0.00007 0.90688 D3 -1.15774 0.00000 0.00002 0.00007 0.00009 -1.15765 D4 0.94437 -0.00000 -0.00004 0.00006 0.00002 0.94440 D5 -1.16122 -0.00000 -0.00003 0.00007 0.00004 -1.16118 D6 3.05741 -0.00000 -0.00001 0.00007 0.00006 3.05747 D7 -1.11213 0.00000 -0.00005 0.00009 0.00004 -1.11209 D8 3.06546 0.00000 -0.00004 0.00010 0.00005 3.06552 D9 1.00091 0.00000 -0.00001 0.00009 0.00008 1.00099 D10 2.64018 -0.00000 0.00006 0.00007 0.00013 2.64031 D11 -0.52986 -0.00000 0.00009 0.00005 0.00014 -0.52972 D12 -1.54892 0.00000 0.00006 0.00009 0.00015 -1.54877 D13 1.56422 0.00000 0.00009 0.00007 0.00016 1.56438 D14 0.48450 0.00000 0.00010 0.00005 0.00015 0.48465 D15 -2.68554 0.00000 0.00012 0.00003 0.00016 -2.68538 D16 -0.97720 0.00000 0.00043 0.00003 0.00046 -0.97675 D17 2.17568 0.00000 0.00049 0.00003 0.00052 2.17620 D18 1.12673 -0.00000 0.00044 0.00002 0.00046 1.12719 D19 -2.00357 0.00000 0.00050 0.00003 0.00052 -2.00305 D20 -3.12674 -0.00000 0.00039 0.00002 0.00041 -3.12634 D21 0.02614 0.00000 0.00045 0.00002 0.00047 0.02661 D22 -3.12328 0.00000 0.00008 0.00000 0.00008 -3.12320 D23 0.00749 -0.00000 0.00002 -0.00000 0.00002 0.00751 D24 3.06819 0.00000 0.00002 -0.00001 0.00002 3.06821 D25 -0.04408 0.00000 0.00020 -0.00011 0.00009 -0.04399 D26 -0.04418 0.00000 -0.00001 0.00001 0.00001 -0.04417 D27 3.12673 0.00000 0.00017 -0.00009 0.00008 3.12682 D28 0.02085 0.00000 0.00025 -0.00011 0.00014 0.02099 D29 -3.12121 0.00000 0.00021 -0.00009 0.00012 -3.12109 D30 3.13338 0.00000 0.00007 -0.00001 0.00006 3.13345 D31 -0.00868 -0.00000 0.00004 0.00000 0.00004 -0.00864 D32 -3.14146 -0.00000 -0.00005 0.00001 -0.00004 -3.14150 D33 0.00168 -0.00000 -0.00009 0.00003 -0.00007 0.00161 D34 0.00062 -0.00000 -0.00001 -0.00001 -0.00002 0.00060 D35 -3.13943 -0.00000 -0.00005 0.00001 -0.00004 -3.13948 D36 -3.14153 0.00000 0.00004 -0.00001 0.00003 -3.14150 D37 0.00035 0.00000 0.00002 0.00003 0.00004 0.00039 D38 -0.00039 0.00000 0.00001 0.00000 0.00001 -0.00038 D39 3.14149 0.00000 -0.00002 0.00004 0.00002 3.14151 D40 -0.00040 0.00000 0.00001 0.00000 0.00001 -0.00039 D41 -3.14140 0.00000 0.00001 0.00001 0.00002 -3.14138 D42 3.13963 0.00000 0.00005 -0.00002 0.00003 3.13966 D43 -0.00137 0.00000 0.00005 -0.00001 0.00004 -0.00133 D44 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00005 D45 -3.14111 0.00000 -0.00002 0.00003 0.00001 -3.14110 D46 3.14094 -0.00000 0.00000 -0.00000 -0.00000 3.14094 D47 -0.00012 0.00000 -0.00002 0.00002 0.00000 -0.00012 D48 0.00029 -0.00000 -0.00000 -0.00001 -0.00002 0.00027 D49 -3.14141 -0.00000 -0.00001 -0.00002 -0.00002 -3.14143 D50 3.14135 -0.00000 0.00002 -0.00003 -0.00002 3.14133 D51 -0.00035 -0.00000 0.00001 -0.00004 -0.00003 -0.00038 D52 -0.00007 0.00000 -0.00000 0.00001 0.00001 -0.00006 D53 3.14124 -0.00000 0.00002 -0.00003 -0.00001 3.14123 D54 -3.14156 0.00000 0.00000 0.00001 0.00001 -3.14154 D55 -0.00025 -0.00000 0.00003 -0.00002 0.00000 -0.00025 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001180 0.001800 YES RMS Displacement 0.000251 0.001200 YES Predicted change in Energy=-1.960705D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5318 -DE/DX = 0.0 ! ! R2 R(1,9) 1.5284 -DE/DX = 0.0 ! ! R3 R(1,24) 1.0939 -DE/DX = 0.0 ! ! R4 R(1,25) 1.0937 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5073 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0927 -DE/DX = 0.0 ! ! R7 R(2,8) 1.0888 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3586 -DE/DX = 0.0 ! ! R9 R(3,6) 1.2043 -DE/DX = 0.0 ! ! R10 R(4,5) 0.9701 -DE/DX = 0.0 ! ! R11 R(9,10) 1.3718 -DE/DX = 0.0 ! ! R12 R(9,23) 1.2173 -DE/DX = 0.0 ! ! R13 R(10,11) 1.4123 -DE/DX = 0.0 ! ! R14 R(10,22) 1.0085 -DE/DX = 0.0 ! ! R15 R(11,12) 1.3976 -DE/DX = 0.0 ! ! R16 R(11,16) 1.3995 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3912 -DE/DX = 0.0 ! ! R18 R(12,21) 1.078 -DE/DX = 0.0 ! ! R19 R(13,14) 1.3898 -DE/DX = 0.0 ! ! R20 R(13,20) 1.0836 -DE/DX = 0.0 ! ! R21 R(14,15) 1.3916 -DE/DX = 0.0 ! ! R22 R(14,19) 1.0829 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3866 -DE/DX = 0.0 ! ! R24 R(15,18) 1.0834 -DE/DX = 0.0 ! ! R25 R(16,17) 1.0855 -DE/DX = 0.0 ! ! A1 A(2,1,9) 111.2357 -DE/DX = 0.0 ! ! A2 A(2,1,24) 109.7303 -DE/DX = 0.0 ! ! A3 A(2,1,25) 110.5887 -DE/DX = 0.0 ! ! A4 A(9,1,24) 107.2313 -DE/DX = 0.0 ! ! A5 A(9,1,25) 110.8872 -DE/DX = 0.0 ! ! A6 A(24,1,25) 107.0162 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.3256 -DE/DX = 0.0 ! ! A8 A(1,2,7) 108.4262 -DE/DX = 0.0 ! ! A9 A(1,2,8) 111.1534 -DE/DX = 0.0 ! ! A10 A(3,2,7) 108.5941 -DE/DX = 0.0 ! ! A11 A(3,2,8) 107.4013 -DE/DX = 0.0 ! ! A12 A(7,2,8) 107.7749 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.2533 -DE/DX = 0.0 ! ! A14 A(2,3,6) 125.6662 -DE/DX = 0.0 ! ! A15 A(4,3,6) 122.0773 -DE/DX = 0.0 ! ! A16 A(3,4,5) 106.7447 -DE/DX = 0.0 ! ! A17 A(1,9,10) 113.8818 -DE/DX = 0.0 ! ! A18 A(1,9,23) 121.8641 -DE/DX = 0.0 ! ! A19 A(10,9,23) 124.2323 -DE/DX = 0.0 ! ! A20 A(9,10,11) 129.4839 -DE/DX = 0.0 ! ! A21 A(9,10,22) 115.7898 -DE/DX = 0.0 ! ! A22 A(11,10,22) 114.7075 -DE/DX = 0.0 ! ! A23 A(10,11,12) 123.4725 -DE/DX = 0.0 ! ! A24 A(10,11,16) 117.0672 -DE/DX = 0.0 ! ! A25 A(12,11,16) 119.4603 -DE/DX = 0.0 ! ! A26 A(11,12,13) 119.3041 -DE/DX = 0.0 ! ! A27 A(11,12,21) 119.6786 -DE/DX = 0.0 ! ! A28 A(13,12,21) 121.0172 -DE/DX = 0.0 ! ! A29 A(12,13,14) 121.3162 -DE/DX = 0.0 ! ! A30 A(12,13,20) 118.783 -DE/DX = 0.0 ! ! A31 A(14,13,20) 119.9009 -DE/DX = 0.0 ! ! A32 A(13,14,15) 119.1765 -DE/DX = 0.0 ! ! A33 A(13,14,19) 120.4707 -DE/DX = 0.0 ! ! A34 A(15,14,19) 120.3528 -DE/DX = 0.0 ! ! A35 A(14,15,16) 120.2063 -DE/DX = 0.0 ! ! A36 A(14,15,18) 120.3177 -DE/DX = 0.0 ! ! A37 A(16,15,18) 119.4761 -DE/DX = 0.0 ! ! A38 A(11,16,15) 120.5367 -DE/DX = 0.0 ! ! A39 A(11,16,17) 119.7017 -DE/DX = 0.0 ! ! A40 A(15,16,17) 119.7616 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) 172.5983 -DE/DX = 0.0 ! ! D2 D(9,1,2,7) 51.9567 -DE/DX = 0.0 ! ! D3 D(9,1,2,8) -66.3335 -DE/DX = 0.0 ! ! D4 D(24,1,2,3) 54.1087 -DE/DX = 0.0 ! ! D5 D(24,1,2,7) -66.533 -DE/DX = 0.0 ! ! D6 D(24,1,2,8) 175.1768 -DE/DX = 0.0 ! ! D7 D(25,1,2,3) -63.7203 -DE/DX = 0.0 ! ! D8 D(25,1,2,7) 175.6381 -DE/DX = 0.0 ! ! D9 D(25,1,2,8) 57.3479 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) 151.2712 -DE/DX = 0.0 ! ! D11 D(2,1,9,23) -30.3589 -DE/DX = 0.0 ! ! D12 D(24,1,9,10) -88.7467 -DE/DX = 0.0 ! ! D13 D(24,1,9,23) 89.6232 -DE/DX = 0.0 ! ! D14 D(25,1,9,10) 27.7599 -DE/DX = 0.0 ! ! D15 D(25,1,9,23) -153.8701 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -55.9896 -DE/DX = 0.0 ! ! D17 D(1,2,3,6) 124.6573 -DE/DX = 0.0 ! ! D18 D(7,2,3,4) 64.5569 -DE/DX = 0.0 ! ! D19 D(7,2,3,6) -114.7962 -DE/DX = 0.0 ! ! D20 D(8,2,3,4) -179.1492 -DE/DX = 0.0 ! ! D21 D(8,2,3,6) 1.4977 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -178.9507 -DE/DX = 0.0 ! ! D23 D(6,3,4,5) 0.429 -DE/DX = 0.0 ! ! D24 D(1,9,10,11) 175.7943 -DE/DX = 0.0 ! ! D25 D(1,9,10,22) -2.5258 -DE/DX = 0.0 ! ! D26 D(23,9,10,11) -2.5312 -DE/DX = 0.0 ! ! D27 D(23,9,10,22) 179.1487 -DE/DX = 0.0 ! ! D28 D(9,10,11,12) 1.1946 -DE/DX = 0.0 ! ! D29 D(9,10,11,16) -178.8323 -DE/DX = 0.0 ! ! D30 D(22,10,11,12) 179.5296 -DE/DX = 0.0 ! ! D31 D(22,10,11,16) -0.4973 -DE/DX = 0.0 ! ! D32 D(10,11,12,13) -179.9922 -DE/DX = 0.0 ! ! D33 D(10,11,12,21) 0.0962 -DE/DX = 0.0 ! ! D34 D(16,11,12,13) 0.0353 -DE/DX = 0.0 ! ! D35 D(16,11,12,21) -179.8762 -DE/DX = 0.0 ! ! D36 D(10,11,16,15) -179.9965 -DE/DX = 0.0 ! ! D37 D(10,11,16,17) 0.0199 -DE/DX = 0.0 ! ! D38 D(12,11,16,15) -0.0223 -DE/DX = 0.0 ! ! D39 D(12,11,16,17) 179.9941 -DE/DX = 0.0 ! ! D40 D(11,12,13,14) -0.023 -DE/DX = 0.0 ! ! D41 D(11,12,13,20) -179.9889 -DE/DX = 0.0 ! ! D42 D(21,12,13,14) 179.8874 -DE/DX = 0.0 ! ! D43 D(21,12,13,20) -0.0785 -DE/DX = 0.0 ! ! D44 D(12,13,14,15) -0.0031 -DE/DX = 0.0 ! ! D45 D(12,13,14,19) -179.9725 -DE/DX = 0.0 ! ! D46 D(20,13,14,15) 179.9624 -DE/DX = 0.0 ! ! D47 D(20,13,14,19) -0.007 -DE/DX = 0.0 ! ! D48 D(13,14,15,16) 0.0166 -DE/DX = 0.0 ! ! D49 D(13,14,15,18) -179.9893 -DE/DX = 0.0 ! ! D50 D(19,14,15,16) 179.9861 -DE/DX = 0.0 ! ! D51 D(19,14,15,18) -0.0199 -DE/DX = 0.0 ! ! D52 D(14,15,16,11) -0.004 -DE/DX = 0.0 ! ! D53 D(14,15,16,17) 179.9797 -DE/DX = 0.0 ! ! D54 D(18,15,16,11) -179.998 -DE/DX = 0.0 ! ! D55 D(18,15,16,17) -0.0144 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.046150 -0.203469 -0.000604 2 6 0 0.016770 0.161873 1.486686 3 6 0 1.379476 0.151748 2.130765 4 8 0 2.010420 -1.042138 1.981145 5 1 0 2.864081 -0.965997 2.435585 6 8 0 1.880822 1.069691 2.727732 7 1 0 -0.619760 -0.558158 2.006705 8 1 0 -0.408323 1.152555 1.639611 9 6 0 -1.367461 -0.356952 -0.560965 10 7 0 -1.469675 -0.065807 -1.897608 11 6 0 -2.585021 -0.173162 -2.757377 12 6 0 -3.845923 -0.602443 -2.334262 13 6 0 -4.885056 -0.675912 -3.256364 14 6 0 -4.694064 -0.330569 -4.589006 15 6 0 -3.436952 0.096850 -5.005610 16 6 0 -2.390881 0.175264 -4.098872 17 1 0 -1.413140 0.509301 -4.431747 18 1 0 -3.267474 0.370759 -6.040034 19 1 0 -5.512779 -0.392488 -5.295107 20 1 0 -5.859269 -1.009675 -2.919105 21 1 0 -3.999910 -0.869788 -1.301308 22 1 0 -0.622334 0.250448 -2.343838 23 8 0 -2.295175 -0.735410 0.130335 24 1 0 0.554018 -1.162879 -0.135226 25 1 0 0.611998 0.540646 -0.568331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531786 0.000000 3 C 2.539029 1.507285 0.000000 4 O 2.913598 2.380919 1.358617 0.000000 5 H 3.802262 3.206194 1.883167 0.970077 0.000000 6 O 3.525730 2.416406 1.204300 2.243660 2.279512 7 H 2.144419 1.092719 2.125159 2.674461 3.533754 8 H 2.176155 1.088825 2.106910 3.283845 3.978751 9 C 1.528351 2.525500 3.879413 4.282743 5.220746 10 N 2.432139 3.703350 4.938905 5.301793 6.194218 11 C 3.811008 4.989352 6.302121 6.657837 7.568894 12 C 4.555586 5.486731 6.914481 7.287854 8.240616 13 C 5.927897 6.872140 8.303646 8.666788 9.619332 14 C 6.598425 7.703797 9.070603 9.413996 10.337998 15 C 6.105102 7.354068 8.609810 8.932295 9.808365 16 C 4.783133 6.082386 7.281794 7.603955 8.462637 17 H 4.719385 6.098623 7.140946 7.433230 8.223829 18 H 6.912637 8.214707 9.402343 9.705244 10.546041 19 H 7.679139 8.767893 10.146080 10.486392 11.413338 20 H 6.636383 7.437160 8.902219 9.270680 10.235792 21 H 4.301907 4.997094 6.462232 6.850421 7.815880 22 H 2.478641 3.884484 4.902964 5.225673 6.039678 23 O 2.404560 2.826640 4.276895 4.696566 5.655552 24 H 1.093856 2.161990 2.746696 2.571909 3.461824 25 H 1.093712 2.172754 2.832910 3.310682 4.045412 6 7 8 9 10 6 O 0.000000 7 H 3.069639 0.000000 8 H 2.535953 1.762385 0.000000 9 C 4.837580 2.681878 2.835682 0.000000 10 N 5.823140 4.025969 3.888803 1.371797 0.000000 11 C 7.181564 5.167877 5.082228 2.518026 1.412347 12 C 7.824028 5.408704 5.539745 3.057387 2.474913 13 C 9.199654 6.775435 6.881497 4.443015 3.726027 14 C 9.936021 7.755976 7.704732 5.224184 4.208373 15 C 9.435555 7.585391 7.378757 4.923778 3.681889 16 C 8.102467 6.399442 6.149457 3.721214 2.398395 17 H 7.900782 6.574389 6.187473 3.966792 2.599193 18 H 10.191525 8.521930 8.231822 5.844639 4.536779 19 H 11.007690 8.791219 8.748311 6.292616 5.291163 20 H 9.804057 7.205548 7.427647 5.114998 4.604658 21 H 7.387675 4.739776 5.063435 2.782246 2.721038 22 H 5.714698 4.425052 4.089922 2.025534 1.008526 23 O 5.238684 2.521745 3.066356 1.217284 2.289623 24 H 3.865399 2.516210 3.072031 2.126700 2.899119 25 H 3.571251 3.058661 2.508085 2.173476 2.543251 11 12 13 14 15 11 C 0.000000 12 C 1.397562 0.000000 13 C 2.406638 1.391211 0.000000 14 C 2.797803 2.424279 1.389847 0.000000 15 C 2.419347 2.791481 2.398756 1.391609 0.000000 16 C 1.399536 2.415745 2.766809 2.408475 1.386573 17 H 2.154664 3.399095 3.852332 3.390365 2.143653 18 H 3.396679 3.874851 3.385397 2.152325 1.083412 19 H 3.880714 3.404276 2.151938 1.082916 2.152283 20 H 3.383283 2.135753 1.083619 2.146498 3.383122 21 H 2.146470 1.078044 2.154835 3.403170 3.869517 22 H 2.050025 3.334522 4.456641 4.685866 3.876943 23 O 2.956182 2.914916 4.263889 5.309496 5.326747 24 H 4.208180 4.950689 6.289846 6.933344 6.421479 25 H 3.939845 4.929322 6.238841 6.714100 6.023321 16 17 18 19 20 16 C 0.000000 17 H 1.085525 0.000000 18 H 2.138865 2.458523 0.000000 19 H 3.391101 4.285517 2.485731 0.000000 20 H 3.850408 4.935933 4.285230 2.479185 0.000000 21 H 3.392266 4.288696 4.952872 4.297327 2.468613 22 H 2.492700 2.247608 4.546768 5.748026 5.417040 23 O 4.327202 4.810393 6.343692 6.317119 4.698624 24 H 5.116009 5.012583 7.198792 8.001493 6.993118 25 H 4.649249 4.362127 6.709598 7.792692 7.057402 21 22 23 24 25 21 H 0.000000 22 H 3.708074 0.000000 23 O 2.230197 3.145131 0.000000 24 H 4.709979 2.873894 2.893294 0.000000 25 H 4.878142 2.181792 3.250863 1.758675 0.000000 Stoichiometry C10H11NO3 Framework group C1[X(C10H11NO3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.748360 -0.382179 0.203008 2 6 0 2.857657 0.478916 -0.408832 3 6 0 4.240128 -0.074312 -0.175123 4 8 0 4.502991 -0.261734 1.144580 5 1 0 5.410129 -0.600370 1.203528 6 8 0 5.050810 -0.322867 -1.030315 7 1 0 2.802762 1.477263 0.031992 8 1 0 2.726118 0.582907 -1.484668 9 6 0 0.389441 0.309385 0.098436 10 7 0 -0.670940 -0.557874 0.025764 11 6 0 -2.056050 -0.282854 0.002065 12 6 0 -2.585734 1.010167 0.028754 13 6 0 -3.966136 1.181208 0.002200 14 6 0 -4.828094 0.092219 -0.050788 15 6 0 -4.296088 -1.193401 -0.077754 16 6 0 -2.922466 -1.380646 -0.051565 17 1 0 -2.515278 -2.386688 -0.072545 18 1 0 -4.950945 -2.055506 -0.119245 19 1 0 -5.900514 0.241206 -0.071376 20 1 0 -4.367696 2.187462 0.023030 21 1 0 -1.921529 1.858380 0.068044 22 1 0 -0.435505 -1.538395 0.009214 23 8 0 0.282693 1.521899 0.112362 24 1 0 1.949355 -0.542569 1.266209 25 1 0 1.721634 -1.367979 -0.269949 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6270735 0.2293900 0.2195173 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.18370 -19.12624 -19.10904 -14.37116 -10.31732 Alpha occ. eigenvalues -- -10.29437 -10.23324 -10.20516 -10.19771 -10.18727 Alpha occ. eigenvalues -- -10.18508 -10.18148 -10.17784 -10.17642 -1.12353 Alpha occ. eigenvalues -- -1.06292 -1.03426 -0.96225 -0.86437 -0.81939 Alpha occ. eigenvalues -- -0.76525 -0.76070 -0.70870 -0.64808 -0.63013 Alpha occ. eigenvalues -- -0.61665 -0.58347 -0.55366 -0.52455 -0.50813 Alpha occ. eigenvalues -- -0.50207 -0.49170 -0.47963 -0.46398 -0.45628 Alpha occ. eigenvalues -- -0.44888 -0.43627 -0.43511 -0.42827 -0.40715 Alpha occ. eigenvalues -- -0.39743 -0.38494 -0.37595 -0.36960 -0.35975 Alpha occ. eigenvalues -- -0.33990 -0.32539 -0.29453 -0.27613 -0.26719 Alpha occ. eigenvalues -- -0.23853 Alpha virt. eigenvalues -- -0.03479 -0.02420 -0.01957 -0.01161 -0.00330 Alpha virt. eigenvalues -- 0.00737 0.01822 0.02211 0.02842 0.03609 Alpha virt. eigenvalues -- 0.03839 0.04615 0.04885 0.05633 0.06446 Alpha virt. eigenvalues -- 0.06650 0.06990 0.07497 0.07837 0.08812 Alpha virt. eigenvalues -- 0.09397 0.09561 0.10751 0.11309 0.11864 Alpha virt. eigenvalues -- 0.12581 0.13076 0.13362 0.13874 0.14107 Alpha virt. eigenvalues -- 0.14413 0.14829 0.15448 0.15718 0.16193 Alpha virt. eigenvalues -- 0.16384 0.17108 0.18069 0.18303 0.18741 Alpha virt. eigenvalues -- 0.19094 0.19461 0.19800 0.19978 0.20107 Alpha virt. eigenvalues -- 0.20508 0.20702 0.21753 0.22484 0.22701 Alpha virt. eigenvalues -- 0.22950 0.23682 0.24202 0.24562 0.25512 Alpha virt. eigenvalues -- 0.25689 0.25864 0.26127 0.26708 0.26769 Alpha virt. eigenvalues -- 0.27372 0.27494 0.28184 0.28710 0.29739 Alpha virt. eigenvalues -- 0.30023 0.30300 0.30651 0.31323 0.31924 Alpha virt. eigenvalues -- 0.32192 0.32788 0.33082 0.33852 0.34368 Alpha virt. eigenvalues -- 0.34987 0.35639 0.36920 0.39309 0.40423 Alpha virt. eigenvalues -- 0.42089 0.42730 0.44159 0.45509 0.46099 Alpha virt. eigenvalues -- 0.47856 0.48440 0.48688 0.49249 0.51049 Alpha virt. eigenvalues -- 0.51332 0.51518 0.52395 0.53107 0.53121 Alpha virt. eigenvalues -- 0.53742 0.54836 0.55949 0.56571 0.57484 Alpha virt. eigenvalues -- 0.58289 0.59346 0.59913 0.61145 0.61595 Alpha virt. eigenvalues -- 0.61692 0.62884 0.63295 0.63778 0.64472 Alpha virt. eigenvalues -- 0.65047 0.66046 0.66452 0.66976 0.67414 Alpha virt. eigenvalues -- 0.67879 0.68825 0.70136 0.70731 0.71425 Alpha virt. eigenvalues -- 0.72118 0.72762 0.74671 0.75669 0.76088 Alpha virt. eigenvalues -- 0.76385 0.77428 0.78133 0.78775 0.79565 Alpha virt. eigenvalues -- 0.80192 0.80948 0.81186 0.82058 0.82780 Alpha virt. eigenvalues -- 0.84331 0.84652 0.84948 0.85672 0.86560 Alpha virt. eigenvalues -- 0.88562 0.89377 0.90017 0.91930 0.93792 Alpha virt. eigenvalues -- 0.95051 0.96901 0.98903 1.00418 1.01145 Alpha virt. eigenvalues -- 1.03036 1.03717 1.05134 1.05896 1.07840 Alpha virt. eigenvalues -- 1.09410 1.10594 1.11489 1.12565 1.12777 Alpha virt. eigenvalues -- 1.12874 1.14585 1.15704 1.16092 1.17583 Alpha virt. eigenvalues -- 1.18159 1.20023 1.21384 1.21643 1.23194 Alpha virt. eigenvalues -- 1.23535 1.24399 1.26931 1.27267 1.28473 Alpha virt. eigenvalues -- 1.29185 1.29618 1.32107 1.32687 1.33247 Alpha virt. eigenvalues -- 1.34584 1.34723 1.35484 1.37218 1.38348 Alpha virt. eigenvalues -- 1.41084 1.42036 1.43724 1.45449 1.47822 Alpha virt. eigenvalues -- 1.48104 1.50507 1.51196 1.53328 1.54450 Alpha virt. eigenvalues -- 1.55220 1.55959 1.57292 1.58313 1.58615 Alpha virt. eigenvalues -- 1.60963 1.62322 1.62836 1.63657 1.68232 Alpha virt. eigenvalues -- 1.69732 1.71671 1.72435 1.75660 1.76850 Alpha virt. eigenvalues -- 1.77594 1.77839 1.79248 1.81895 1.87461 Alpha virt. eigenvalues -- 1.90085 1.91557 1.92614 1.94604 1.95514 Alpha virt. eigenvalues -- 1.96617 1.97707 2.00358 2.03371 2.04882 Alpha virt. eigenvalues -- 2.08180 2.09957 2.11707 2.14300 2.15964 Alpha virt. eigenvalues -- 2.17531 2.20349 2.24351 2.25583 2.29012 Alpha virt. eigenvalues -- 2.30734 2.33249 2.34237 2.34938 2.37026 Alpha virt. eigenvalues -- 2.37770 2.41844 2.44647 2.49948 2.51521 Alpha virt. eigenvalues -- 2.52039 2.58980 2.60976 2.62499 2.63199 Alpha virt. eigenvalues -- 2.63639 2.64417 2.66720 2.69890 2.71434 Alpha virt. eigenvalues -- 2.74298 2.74767 2.77312 2.78791 2.80403 Alpha virt. eigenvalues -- 2.82593 2.83351 2.83502 2.84408 2.85788 Alpha virt. eigenvalues -- 2.86265 2.87771 2.89977 2.90125 2.94267 Alpha virt. eigenvalues -- 2.95278 2.96864 2.98296 3.02559 3.07404 Alpha virt. eigenvalues -- 3.09357 3.10142 3.12770 3.13665 3.15632 Alpha virt. eigenvalues -- 3.20988 3.21301 3.25927 3.27152 3.28154 Alpha virt. eigenvalues -- 3.28636 3.29423 3.30901 3.31414 3.32291 Alpha virt. eigenvalues -- 3.34711 3.35649 3.36370 3.37461 3.39262 Alpha virt. eigenvalues -- 3.40297 3.40572 3.42585 3.44345 3.45102 Alpha virt. eigenvalues -- 3.47232 3.48008 3.50288 3.52426 3.53780 Alpha virt. eigenvalues -- 3.56006 3.56811 3.57792 3.58472 3.59210 Alpha virt. eigenvalues -- 3.59682 3.60266 3.60810 3.62383 3.63850 Alpha virt. eigenvalues -- 3.64581 3.66270 3.69989 3.72827 3.74865 Alpha virt. eigenvalues -- 3.75402 3.75584 3.76670 3.78865 3.83575 Alpha virt. eigenvalues -- 3.84142 3.85541 3.88515 3.89635 3.92700 Alpha virt. eigenvalues -- 3.93926 3.94424 3.95101 3.96235 3.99317 Alpha virt. eigenvalues -- 4.09620 4.14818 4.22822 4.25491 4.31221 Alpha virt. eigenvalues -- 4.36642 4.38508 4.50424 4.53807 4.61502 Alpha virt. eigenvalues -- 4.77813 4.81873 4.96449 4.97991 5.04953 Alpha virt. eigenvalues -- 5.06332 5.07043 5.09873 5.14437 5.22798 Alpha virt. eigenvalues -- 5.29723 5.34711 5.43953 5.45439 5.55982 Alpha virt. eigenvalues -- 5.73010 5.75683 6.08971 6.14159 6.75166 Alpha virt. eigenvalues -- 6.81620 6.83453 6.84667 6.91959 6.95718 Alpha virt. eigenvalues -- 6.98390 7.06989 7.08266 7.12867 7.20794 Alpha virt. eigenvalues -- 7.24119 7.27762 7.31641 7.35195 23.68236 Alpha virt. eigenvalues -- 23.91781 23.98125 23.99775 24.00991 24.02773 Alpha virt. eigenvalues -- 24.10107 24.10460 24.12576 24.18423 35.69874 Alpha virt. eigenvalues -- 49.92155 50.00563 50.05454 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 9.699616 -0.685786 0.331380 0.036147 0.000634 -0.001178 2 C -0.685786 5.740714 -0.007278 -0.110620 -0.005177 -0.014392 3 C 0.331380 -0.007278 5.086299 0.317870 -0.000389 0.417976 4 O 0.036147 -0.110620 0.317870 8.049454 0.243538 -0.104135 5 H 0.000634 -0.005177 -0.000389 0.243538 0.435664 0.023753 6 O -0.001178 -0.014392 0.417976 -0.104135 0.023753 8.148986 7 H -0.113468 0.459565 -0.033627 -0.002668 0.000169 0.000089 8 H -0.031149 0.443865 -0.071800 0.005965 -0.000683 -0.002505 9 C -3.053171 0.506091 -0.373858 -0.030916 -0.000017 -0.025725 10 N -0.079858 -0.016622 -0.000665 -0.001250 0.000017 0.000385 11 C -0.271054 -0.007857 -0.003819 -0.000983 0.000029 0.000107 12 C 0.007843 -0.028336 -0.011709 0.000574 0.000005 -0.000105 13 C -0.211593 -0.009649 -0.003783 0.000034 0.000002 -0.000000 14 C 0.020365 0.000234 -0.000046 0.000000 -0.000000 0.000001 15 C -0.013572 -0.001578 0.000444 -0.000007 0.000000 -0.000005 16 C -0.017866 0.032132 0.000951 -0.000445 0.000014 0.000030 17 H -0.001440 0.000077 -0.000050 -0.000000 -0.000000 0.000000 18 H 0.000198 0.000002 0.000000 0.000000 -0.000000 0.000000 19 H -0.000010 0.000001 0.000000 0.000000 0.000000 0.000000 20 H 0.000042 0.000010 -0.000001 0.000000 -0.000000 0.000000 21 H 0.006668 -0.000436 0.000032 -0.000001 0.000000 0.000000 22 H 0.035462 0.001280 0.000312 0.000087 -0.000002 0.000002 23 O 0.003140 -0.034968 0.003993 -0.000282 -0.000003 0.000271 24 H 0.537049 -0.057815 -0.000386 -0.002656 -0.000622 0.000306 25 H 0.418771 -0.055499 0.000899 0.002660 -0.000034 0.001183 7 8 9 10 11 12 1 C -0.113468 -0.031149 -3.053171 -0.079858 -0.271054 0.007843 2 C 0.459565 0.443865 0.506091 -0.016622 -0.007857 -0.028336 3 C -0.033627 -0.071800 -0.373858 -0.000665 -0.003819 -0.011709 4 O -0.002668 0.005965 -0.030916 -0.001250 -0.000983 0.000574 5 H 0.000169 -0.000683 -0.000017 0.000017 0.000029 0.000005 6 O 0.000089 -0.002505 -0.025725 0.000385 0.000107 -0.000105 7 H 0.513173 -0.030818 0.026922 -0.001394 0.004554 -0.000984 8 H -0.030818 0.537477 0.005473 0.001908 -0.002650 0.001322 9 C 0.026922 0.005473 7.636544 0.379711 -0.217036 0.258501 10 N -0.001394 0.001908 0.379711 6.739264 -0.068586 -0.017126 11 C 0.004554 -0.002650 -0.217036 -0.068586 7.710785 -0.475015 12 C -0.000984 0.001322 0.258501 -0.017126 -0.475015 8.216936 13 C -0.000251 0.000014 0.006933 0.052103 -0.479333 -1.419878 14 C 0.000006 0.000030 0.011681 0.001105 -0.480448 0.178266 15 C -0.000055 -0.000037 -0.018840 0.044406 0.064995 -0.560065 16 C -0.000184 0.000030 -0.093925 -0.050397 0.109779 -1.090204 17 H -0.000000 0.000000 0.014273 -0.005074 -0.020633 0.022017 18 H 0.000000 0.000000 0.000173 -0.000439 0.029033 0.004875 19 H -0.000000 -0.000000 -0.000225 0.000490 -0.008129 0.022013 20 H -0.000000 0.000000 0.001669 -0.000153 0.024659 -0.078494 21 H 0.000002 -0.000001 0.010630 -0.002951 -0.117215 0.513234 22 H 0.000058 0.000118 -0.043840 0.352728 -0.094730 0.055700 23 O 0.004491 -0.002368 0.430309 0.023585 -0.417303 0.288504 24 H -0.005846 0.006432 -0.120517 0.001421 -0.010587 -0.000182 25 H 0.007957 -0.007652 -0.064827 -0.001131 0.029476 0.004767 13 14 15 16 17 18 1 C -0.211593 0.020365 -0.013572 -0.017866 -0.001440 0.000198 2 C -0.009649 0.000234 -0.001578 0.032132 0.000077 0.000002 3 C -0.003783 -0.000046 0.000444 0.000951 -0.000050 0.000000 4 O 0.000034 0.000000 -0.000007 -0.000445 -0.000000 0.000000 5 H 0.000002 -0.000000 0.000000 0.000014 -0.000000 -0.000000 6 O -0.000000 0.000001 -0.000005 0.000030 0.000000 0.000000 7 H -0.000251 0.000006 -0.000055 -0.000184 -0.000000 0.000000 8 H 0.000014 0.000030 -0.000037 0.000030 0.000000 0.000000 9 C 0.006933 0.011681 -0.018840 -0.093925 0.014273 0.000173 10 N 0.052103 0.001105 0.044406 -0.050397 -0.005074 -0.000439 11 C -0.479333 -0.480448 0.064995 0.109779 -0.020633 0.029033 12 C -1.419878 0.178266 -0.560065 -1.090204 0.022017 0.004875 13 C 8.719307 0.200804 0.644577 -1.546583 0.008038 0.016022 14 C 0.200804 5.167274 0.321745 0.340601 0.002247 -0.063650 15 C 0.644577 0.321745 5.268557 0.056215 -0.034990 0.415971 16 C -1.546583 0.340601 0.056215 8.585454 0.338850 -0.065511 17 H 0.008038 0.002247 -0.034990 0.338850 0.601296 -0.007033 18 H 0.016022 -0.063650 0.415971 -0.065511 -0.007033 0.591200 19 H -0.065526 0.439460 -0.081852 0.031781 -0.000435 -0.005459 20 H 0.447820 -0.077758 0.032126 -0.014667 0.000098 -0.000444 21 H -0.088435 0.034530 -0.013311 0.007742 -0.000375 0.000093 22 H 0.009100 0.001349 0.001268 -0.035154 0.013806 -0.000072 23 O 0.092406 0.003240 0.003611 -0.105100 0.000026 -0.000008 24 H -0.000308 0.000054 -0.000092 0.001146 0.000011 0.000000 25 H 0.000556 -0.000116 -0.001114 -0.012958 0.000013 -0.000000 19 20 21 22 23 24 1 C -0.000010 0.000042 0.006668 0.035462 0.003140 0.537049 2 C 0.000001 0.000010 -0.000436 0.001280 -0.034968 -0.057815 3 C 0.000000 -0.000001 0.000032 0.000312 0.003993 -0.000386 4 O 0.000000 0.000000 -0.000001 0.000087 -0.000282 -0.002656 5 H 0.000000 -0.000000 0.000000 -0.000002 -0.000003 -0.000622 6 O 0.000000 0.000000 0.000000 0.000002 0.000271 0.000306 7 H -0.000000 -0.000000 0.000002 0.000058 0.004491 -0.005846 8 H -0.000000 0.000000 -0.000001 0.000118 -0.002368 0.006432 9 C -0.000225 0.001669 0.010630 -0.043840 0.430309 -0.120517 10 N 0.000490 -0.000153 -0.002951 0.352728 0.023585 0.001421 11 C -0.008129 0.024659 -0.117215 -0.094730 -0.417303 -0.010587 12 C 0.022013 -0.078494 0.513234 0.055700 0.288504 -0.000182 13 C -0.065526 0.447820 -0.088435 0.009100 0.092406 -0.000308 14 C 0.439460 -0.077758 0.034530 0.001349 0.003240 0.000054 15 C -0.081852 0.032126 -0.013311 0.001268 0.003611 -0.000092 16 C 0.031781 -0.014667 0.007742 -0.035154 -0.105100 0.001146 17 H -0.000435 0.000098 -0.000375 0.013806 0.000026 0.000011 18 H -0.005459 -0.000444 0.000093 -0.000072 -0.000008 0.000000 19 H 0.589314 -0.005632 -0.000350 -0.000009 0.000012 -0.000000 20 H -0.005632 0.587667 -0.005146 0.000040 -0.000099 0.000000 21 H -0.000350 -0.005146 0.510540 -0.000227 -0.004450 -0.000006 22 H -0.000009 0.000040 -0.000227 0.473681 0.006742 -0.000007 23 O 0.000012 -0.000099 -0.004450 0.006742 8.177112 -0.002678 24 H -0.000000 0.000000 -0.000006 -0.000007 -0.002678 0.529171 25 H 0.000000 0.000000 0.000005 0.007008 0.002790 -0.041565 25 1 C 0.418771 2 C -0.055499 3 C 0.000899 4 O 0.002660 5 H -0.000034 6 O 0.001183 7 H 0.007957 8 H -0.007652 9 C -0.064827 10 N -0.001131 11 C 0.029476 12 C 0.004767 13 C 0.000556 14 C -0.000116 15 C -0.001114 16 C -0.012958 17 H 0.000013 18 H -0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000005 22 H 0.007008 23 O 0.002790 24 H -0.041565 25 H 0.591088 Mulliken charges: 1 1 C -0.617170 2 C -0.147956 3 C 0.347256 4 O -0.402366 5 H 0.303101 6 O -0.445043 7 H 0.172308 8 H 0.147028 9 C 0.753988 10 N -0.351475 11 C 0.701961 12 C 0.107540 13 C -0.372378 14 C -0.100974 15 C -0.128396 16 C -0.471728 17 H 0.069277 18 H 0.085048 19 H 0.084556 20 H 0.088264 21 H 0.149425 22 H 0.215301 23 O -0.472970 24 H 0.167678 25 H 0.117724 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.331768 2 C 0.171381 3 C 0.347256 4 O -0.099264 6 O -0.445043 9 C 0.753988 10 N -0.136174 11 C 0.701961 12 C 0.256964 13 C -0.284114 14 C -0.016419 15 C -0.043348 16 C -0.402451 23 O -0.472970 Electronic spatial extent (au): = 4682.2761 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3494 Y= -3.0076 Z= 1.3312 Tot= 3.5551 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.1521 YY= -78.6559 ZZ= -87.6346 XY= -0.3380 XZ= 10.1587 YZ= -1.5630 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6622 YY= 4.1583 ZZ= -4.8204 XY= -0.3380 XZ= 10.1587 YZ= -1.5630 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -25.2223 YYY= -10.8988 ZZZ= 4.1169 XYY= 2.9446 XXY= 1.3148 XXZ= 63.6818 XZZ= 19.2584 YZZ= 1.2026 YYZ= 0.3342 XYZ= -9.6171 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5306.1741 YYYY= -459.8376 ZZZZ= -205.0494 XXXY= -34.5531 XXXZ= 409.2428 YYYX= -8.8855 YYYZ= 1.3173 ZZZX= 18.4427 ZZZY= -4.4701 XXYY= -923.9544 XXZZ= -1054.8393 YYZZ= -121.6628 XXYZ= -45.0861 YYXZ= 6.7287 ZZXY= -7.2331 N-N= 8.122926287653D+02 E-N=-3.185461392002D+03 KE= 6.657709236194D+02 B after Tr= 0.026292 -0.012801 -0.021946 Rot= 0.999007 0.027410 0.000398 0.035114 Ang= 5.11 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 O,3,B3,2,A2,1,D1,0 H,4,B4,3,A3,2,D2,0 O,3,B5,2,A4,1,D3,0 H,2,B6,1,A5,3,D4,0 H,2,B7,1,A6,3,D5,0 C,1,B8,2,A7,3,D6,0 N,9,B9,1,A8,2,D7,0 C,10,B10,9,A9,1,D8,0 C,11,B11,10,A10,9,D9,0 C,12,B12,11,A11,10,D10,0 C,13,B13,12,A12,11,D11,0 C,14,B14,13,A13,12,D12,0 C,11,B15,12,A14,13,D13,0 H,16,B16,11,A15,12,D14,0 H,15,B17,16,A16,11,D15,0 H,14,B18,15,A17,16,D16,0 H,13,B19,14,A18,15,D17,0 H,12,B20,11,A19,16,D18,0 H,10,B21,11,A20,12,D19,0 O,9,B22,1,A21,2,D20,0 H,1,B23,2,A22,3,D21,0 H,1,B24,2,A23,3,D22,0 Variables: B1=1.53178624 B2=1.50728484 B3=1.35861726 B4=0.97007693 B5=1.20429974 B6=1.09271924 B7=1.08882491 B8=1.52835139 B9=1.37179748 B10=1.41234739 B11=1.39756215 B12=1.39121133 B13=1.38984739 B14=1.3916094 B15=1.399536 B16=1.08552476 B17=1.0834125 B18=1.08291581 B19=1.08361904 B20=1.07804382 B21=1.00852629 B22=1.21728353 B23=1.09385573 B24=1.09371175 A1=113.32556129 A2=112.25327216 A3=106.74466751 A4=125.66615242 A5=108.42619011 A6=111.15342568 A7=111.2356976 A8=113.88183053 A9=129.48386841 A10=123.4724603 A11=119.30406526 A12=121.31615712 A13=119.17649268 A14=119.46033631 A15=119.70173825 A16=119.47606295 A17=120.35275117 A18=119.90087234 A19=119.67864793 A20=114.7075326 A21=121.86408563 A22=109.73033984 A23=110.58868766 D1=-55.98963671 D2=-178.95065714 D3=124.6573295 D4=-120.64161146 D5=121.06818932 D6=172.59831934 D7=151.2711883 D8=175.79427311 D9=1.1946212 D10=-179.99221037 D11=-0.02299083 D12=-0.00309687 D13=0.03533663 D14=179.9940867 D15=-179.99803597 D16=179.98608529 D17=179.96239985 D18=-179.87623746 D19=179.52962706 D20=-30.35886525 D21=54.10865861 D22=-63.72027345 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C10H11N1O3\BESSELMAN\09 -Mar-2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C10H11 O3N 4-oxo-4-(phenylamino)butanoic acid\\0,1\C,0.0461496633,-0.20346903 75,-0.0006037891\C,0.0167697322,0.1618731062,1.4866860374\C,1.37947564 86,0.1517475471,2.1307649402\O,2.0104202027,-1.0421384355,1.9811451089 \H,2.8640808093,-0.9659965579,2.4355845778\O,1.8808215746,1.0696911504 ,2.7277319981\H,-0.6197603254,-0.5581578662,2.0067054784\H,-0.40832260 31,1.1525548091,1.6396107041\C,-1.367461337,-0.3569524992,-0.560965037 5\N,-1.4696749565,-0.0658070232,-1.8976082247\C,-2.5850214853,-0.17316 18458,-2.7573769199\C,-3.8459225174,-0.602442781,-2.3342617854\C,-4.88 50564712,-0.6759118969,-3.2563636681\C,-4.6940638573,-0.3305690682,-4. 589006122\C,-3.4369515244,0.0968497996,-5.0056095616\C,-2.3908809022,0 .1752635877,-4.0988724136\H,-1.4131398985,0.5093010236,-4.4317470681\H ,-3.2674740813,0.3707589054,-6.0400339626\H,-5.5127791013,-0.392488454 9,-5.2951066701\H,-5.8592686117,-1.0096747978,-2.9191052295\H,-3.99990 95298,-0.8697876024,-1.30130814\H,-0.622334014,0.2504480481,-2.3438383 601\O,-2.2951753745,-0.7354100325,0.1303350127\H,0.5540175286,-1.16287 89818,-0.1352260107\H,0.6119979343,0.5406461883,-0.5683305413\\Version =ES64L-G16RevC.01\State=1-A\HF=-668.362326\RMSD=7.648e-09\RMSF=5.104e- 06\Dipole=0.6182247,-0.1652067,-1.2437013\Quadrupole=4.6476299,-4.1404 599,-0.50717,-3.8316241,-0.7666879,-5.9169092\PG=C01 [X(C10H11N1O3)]\\ @ The archive entry for this job was punched. ALL MEN WHO EXPLORE DEPLORE THAT FRUSTRATING HURDLE THE GIRDLE. -- COLIN FLETCHER Job cpu time: 0 days 4 hours 13 minutes 40.1 seconds. Elapsed time: 0 days 4 hours 14 minutes 19.9 seconds. File lengths (MBytes): RWF= 122 Int= 0 D2E= 0 Chk= 15 Scr= 1 Normal termination of Gaussian 16 at Sat Mar 9 17:42:42 2024. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=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-1704971/122261/Gau-1318114.chk" -------------------------------------------- C10H11O3N 4-oxo-4-(phenylamino)butanoic acid -------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0461496633,-0.2034690375,-0.0006037891 C,0,0.0167697322,0.1618731062,1.4866860374 C,0,1.3794756486,0.1517475471,2.1307649402 O,0,2.0104202027,-1.0421384355,1.9811451089 H,0,2.8640808093,-0.9659965579,2.4355845778 O,0,1.8808215746,1.0696911504,2.7277319981 H,0,-0.6197603254,-0.5581578662,2.0067054784 H,0,-0.4083226031,1.1525548091,1.6396107041 C,0,-1.367461337,-0.3569524992,-0.5609650375 N,0,-1.4696749565,-0.0658070232,-1.8976082247 C,0,-2.5850214853,-0.1731618458,-2.7573769199 C,0,-3.8459225174,-0.602442781,-2.3342617854 C,0,-4.8850564712,-0.6759118969,-3.2563636681 C,0,-4.6940638573,-0.3305690682,-4.589006122 C,0,-3.4369515244,0.0968497996,-5.0056095616 C,0,-2.3908809022,0.1752635877,-4.0988724136 H,0,-1.4131398985,0.5093010236,-4.4317470681 H,0,-3.2674740813,0.3707589054,-6.0400339626 H,0,-5.5127791013,-0.3924884549,-5.2951066701 H,0,-5.8592686117,-1.0096747978,-2.9191052295 H,0,-3.9999095298,-0.8697876024,-1.30130814 H,0,-0.622334014,0.2504480481,-2.3438383601 O,0,-2.2951753745,-0.7354100325,0.1303350127 H,0,0.5540175286,-1.1628789818,-0.1352260107 H,0,0.6119979343,0.5406461883,-0.5683305413 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5318 calculate D2E/DX2 analytically ! ! R2 R(1,9) 1.5284 calculate D2E/DX2 analytically ! ! R3 R(1,24) 1.0939 calculate D2E/DX2 analytically ! ! R4 R(1,25) 1.0937 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5073 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.0927 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.0888 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3586 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.2043 calculate D2E/DX2 analytically ! ! R10 R(4,5) 0.9701 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.3718 calculate D2E/DX2 analytically ! ! R12 R(9,23) 1.2173 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.4123 calculate D2E/DX2 analytically ! ! R14 R(10,22) 1.0085 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.3976 calculate D2E/DX2 analytically ! ! R16 R(11,16) 1.3995 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.3912 calculate D2E/DX2 analytically ! ! R18 R(12,21) 1.078 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.3898 calculate D2E/DX2 analytically ! ! R20 R(13,20) 1.0836 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.3916 calculate D2E/DX2 analytically ! ! R22 R(14,19) 1.0829 calculate D2E/DX2 analytically ! ! R23 R(15,16) 1.3866 calculate D2E/DX2 analytically ! ! R24 R(15,18) 1.0834 calculate D2E/DX2 analytically ! ! R25 R(16,17) 1.0855 calculate D2E/DX2 analytically ! ! A1 A(2,1,9) 111.2357 calculate D2E/DX2 analytically ! ! A2 A(2,1,24) 109.7303 calculate D2E/DX2 analytically ! ! A3 A(2,1,25) 110.5887 calculate D2E/DX2 analytically ! ! A4 A(9,1,24) 107.2313 calculate D2E/DX2 analytically ! ! A5 A(9,1,25) 110.8872 calculate D2E/DX2 analytically ! ! A6 A(24,1,25) 107.0162 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 113.3256 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 108.4262 calculate D2E/DX2 analytically ! ! A9 A(1,2,8) 111.1534 calculate D2E/DX2 analytically ! ! A10 A(3,2,7) 108.5941 calculate D2E/DX2 analytically ! ! A11 A(3,2,8) 107.4013 calculate D2E/DX2 analytically ! ! A12 A(7,2,8) 107.7749 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 112.2533 calculate D2E/DX2 analytically ! ! A14 A(2,3,6) 125.6662 calculate D2E/DX2 analytically ! ! A15 A(4,3,6) 122.0773 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 106.7447 calculate D2E/DX2 analytically ! ! A17 A(1,9,10) 113.8818 calculate D2E/DX2 analytically ! ! A18 A(1,9,23) 121.8641 calculate D2E/DX2 analytically ! ! A19 A(10,9,23) 124.2323 calculate D2E/DX2 analytically ! ! A20 A(9,10,11) 129.4839 calculate D2E/DX2 analytically ! ! A21 A(9,10,22) 115.7898 calculate D2E/DX2 analytically ! ! A22 A(11,10,22) 114.7075 calculate D2E/DX2 analytically ! ! A23 A(10,11,12) 123.4725 calculate D2E/DX2 analytically ! ! A24 A(10,11,16) 117.0672 calculate D2E/DX2 analytically ! ! A25 A(12,11,16) 119.4603 calculate D2E/DX2 analytically ! ! A26 A(11,12,13) 119.3041 calculate D2E/DX2 analytically ! ! A27 A(11,12,21) 119.6786 calculate D2E/DX2 analytically ! ! A28 A(13,12,21) 121.0172 calculate D2E/DX2 analytically ! ! A29 A(12,13,14) 121.3162 calculate D2E/DX2 analytically ! ! A30 A(12,13,20) 118.783 calculate D2E/DX2 analytically ! ! A31 A(14,13,20) 119.9009 calculate D2E/DX2 analytically ! ! A32 A(13,14,15) 119.1765 calculate D2E/DX2 analytically ! ! A33 A(13,14,19) 120.4707 calculate D2E/DX2 analytically ! ! A34 A(15,14,19) 120.3528 calculate D2E/DX2 analytically ! ! A35 A(14,15,16) 120.2063 calculate D2E/DX2 analytically ! ! A36 A(14,15,18) 120.3177 calculate D2E/DX2 analytically ! ! A37 A(16,15,18) 119.4761 calculate D2E/DX2 analytically ! ! A38 A(11,16,15) 120.5367 calculate D2E/DX2 analytically ! ! A39 A(11,16,17) 119.7017 calculate D2E/DX2 analytically ! ! A40 A(15,16,17) 119.7616 calculate D2E/DX2 analytically ! ! D1 D(9,1,2,3) 172.5983 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,7) 51.9567 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,8) -66.3335 calculate D2E/DX2 analytically ! ! D4 D(24,1,2,3) 54.1087 calculate D2E/DX2 analytically ! ! D5 D(24,1,2,7) -66.533 calculate D2E/DX2 analytically ! ! D6 D(24,1,2,8) 175.1768 calculate D2E/DX2 analytically ! ! D7 D(25,1,2,3) -63.7203 calculate D2E/DX2 analytically ! ! D8 D(25,1,2,7) 175.6381 calculate D2E/DX2 analytically ! ! D9 D(25,1,2,8) 57.3479 calculate D2E/DX2 analytically ! ! D10 D(2,1,9,10) 151.2712 calculate D2E/DX2 analytically ! ! D11 D(2,1,9,23) -30.3589 calculate D2E/DX2 analytically ! ! D12 D(24,1,9,10) -88.7467 calculate D2E/DX2 analytically ! ! D13 D(24,1,9,23) 89.6232 calculate D2E/DX2 analytically ! ! D14 D(25,1,9,10) 27.7599 calculate D2E/DX2 analytically ! ! D15 D(25,1,9,23) -153.8701 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -55.9896 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,6) 124.6573 calculate D2E/DX2 analytically ! ! D18 D(7,2,3,4) 64.5569 calculate D2E/DX2 analytically ! ! D19 D(7,2,3,6) -114.7962 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,4) -179.1492 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,6) 1.4977 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -178.9507 calculate D2E/DX2 analytically ! ! D23 D(6,3,4,5) 0.429 calculate D2E/DX2 analytically ! ! D24 D(1,9,10,11) 175.7943 calculate D2E/DX2 analytically ! ! D25 D(1,9,10,22) -2.5258 calculate D2E/DX2 analytically ! ! D26 D(23,9,10,11) -2.5312 calculate D2E/DX2 analytically ! ! D27 D(23,9,10,22) 179.1487 calculate D2E/DX2 analytically ! ! D28 D(9,10,11,12) 1.1946 calculate D2E/DX2 analytically ! ! D29 D(9,10,11,16) -178.8323 calculate D2E/DX2 analytically ! ! D30 D(22,10,11,12) 179.5296 calculate D2E/DX2 analytically ! ! D31 D(22,10,11,16) -0.4973 calculate D2E/DX2 analytically ! ! D32 D(10,11,12,13) -179.9922 calculate D2E/DX2 analytically ! ! D33 D(10,11,12,21) 0.0962 calculate D2E/DX2 analytically ! ! D34 D(16,11,12,13) 0.0353 calculate D2E/DX2 analytically ! ! D35 D(16,11,12,21) -179.8762 calculate D2E/DX2 analytically ! ! D36 D(10,11,16,15) -179.9965 calculate D2E/DX2 analytically ! ! D37 D(10,11,16,17) 0.0199 calculate D2E/DX2 analytically ! ! D38 D(12,11,16,15) -0.0223 calculate D2E/DX2 analytically ! ! D39 D(12,11,16,17) 179.9941 calculate D2E/DX2 analytically ! ! D40 D(11,12,13,14) -0.023 calculate D2E/DX2 analytically ! ! D41 D(11,12,13,20) -179.9889 calculate D2E/DX2 analytically ! ! D42 D(21,12,13,14) 179.8874 calculate D2E/DX2 analytically ! ! D43 D(21,12,13,20) -0.0785 calculate D2E/DX2 analytically ! ! D44 D(12,13,14,15) -0.0031 calculate D2E/DX2 analytically ! ! D45 D(12,13,14,19) -179.9725 calculate D2E/DX2 analytically ! ! D46 D(20,13,14,15) 179.9624 calculate D2E/DX2 analytically ! ! D47 D(20,13,14,19) -0.007 calculate D2E/DX2 analytically ! ! D48 D(13,14,15,16) 0.0166 calculate D2E/DX2 analytically ! ! D49 D(13,14,15,18) -179.9893 calculate D2E/DX2 analytically ! ! D50 D(19,14,15,16) 179.9861 calculate D2E/DX2 analytically ! ! D51 D(19,14,15,18) -0.0199 calculate D2E/DX2 analytically ! ! D52 D(14,15,16,11) -0.004 calculate D2E/DX2 analytically ! ! D53 D(14,15,16,17) 179.9797 calculate D2E/DX2 analytically ! ! D54 D(18,15,16,11) -179.998 calculate D2E/DX2 analytically ! ! D55 D(18,15,16,17) -0.0144 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 0.046150 -0.203469 -0.000604 2 6 0 0.016770 0.161873 1.486686 3 6 0 1.379476 0.151748 2.130765 4 8 0 2.010420 -1.042138 1.981145 5 1 0 2.864081 -0.965997 2.435585 6 8 0 1.880822 1.069691 2.727732 7 1 0 -0.619760 -0.558158 2.006705 8 1 0 -0.408323 1.152555 1.639611 9 6 0 -1.367461 -0.356952 -0.560965 10 7 0 -1.469675 -0.065807 -1.897608 11 6 0 -2.585021 -0.173162 -2.757377 12 6 0 -3.845923 -0.602443 -2.334262 13 6 0 -4.885056 -0.675912 -3.256364 14 6 0 -4.694064 -0.330569 -4.589006 15 6 0 -3.436952 0.096850 -5.005610 16 6 0 -2.390881 0.175264 -4.098872 17 1 0 -1.413140 0.509301 -4.431747 18 1 0 -3.267474 0.370759 -6.040034 19 1 0 -5.512779 -0.392488 -5.295107 20 1 0 -5.859269 -1.009675 -2.919105 21 1 0 -3.999910 -0.869788 -1.301308 22 1 0 -0.622334 0.250448 -2.343838 23 8 0 -2.295175 -0.735410 0.130335 24 1 0 0.554018 -1.162879 -0.135226 25 1 0 0.611998 0.540646 -0.568331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531786 0.000000 3 C 2.539029 1.507285 0.000000 4 O 2.913598 2.380919 1.358617 0.000000 5 H 3.802262 3.206194 1.883167 0.970077 0.000000 6 O 3.525730 2.416406 1.204300 2.243660 2.279512 7 H 2.144419 1.092719 2.125159 2.674461 3.533754 8 H 2.176155 1.088825 2.106910 3.283845 3.978751 9 C 1.528351 2.525500 3.879413 4.282743 5.220746 10 N 2.432139 3.703350 4.938905 5.301793 6.194218 11 C 3.811008 4.989352 6.302121 6.657837 7.568894 12 C 4.555586 5.486731 6.914481 7.287854 8.240616 13 C 5.927897 6.872140 8.303646 8.666788 9.619332 14 C 6.598425 7.703797 9.070603 9.413996 10.337998 15 C 6.105102 7.354068 8.609810 8.932295 9.808365 16 C 4.783133 6.082386 7.281794 7.603955 8.462637 17 H 4.719385 6.098623 7.140946 7.433230 8.223829 18 H 6.912637 8.214707 9.402343 9.705244 10.546041 19 H 7.679139 8.767893 10.146080 10.486392 11.413338 20 H 6.636383 7.437160 8.902219 9.270680 10.235792 21 H 4.301907 4.997094 6.462232 6.850421 7.815880 22 H 2.478641 3.884484 4.902964 5.225673 6.039678 23 O 2.404560 2.826640 4.276895 4.696566 5.655552 24 H 1.093856 2.161990 2.746696 2.571909 3.461824 25 H 1.093712 2.172754 2.832910 3.310682 4.045412 6 7 8 9 10 6 O 0.000000 7 H 3.069639 0.000000 8 H 2.535953 1.762385 0.000000 9 C 4.837580 2.681878 2.835682 0.000000 10 N 5.823140 4.025969 3.888803 1.371797 0.000000 11 C 7.181564 5.167877 5.082228 2.518026 1.412347 12 C 7.824028 5.408704 5.539745 3.057387 2.474913 13 C 9.199654 6.775435 6.881497 4.443015 3.726027 14 C 9.936021 7.755976 7.704732 5.224184 4.208373 15 C 9.435555 7.585391 7.378757 4.923778 3.681889 16 C 8.102467 6.399442 6.149457 3.721214 2.398395 17 H 7.900782 6.574389 6.187473 3.966792 2.599193 18 H 10.191525 8.521930 8.231822 5.844639 4.536779 19 H 11.007690 8.791219 8.748311 6.292616 5.291163 20 H 9.804057 7.205548 7.427647 5.114998 4.604658 21 H 7.387675 4.739776 5.063435 2.782246 2.721038 22 H 5.714698 4.425052 4.089922 2.025534 1.008526 23 O 5.238684 2.521745 3.066356 1.217284 2.289623 24 H 3.865399 2.516210 3.072031 2.126700 2.899119 25 H 3.571251 3.058661 2.508085 2.173476 2.543251 11 12 13 14 15 11 C 0.000000 12 C 1.397562 0.000000 13 C 2.406638 1.391211 0.000000 14 C 2.797803 2.424279 1.389847 0.000000 15 C 2.419347 2.791481 2.398756 1.391609 0.000000 16 C 1.399536 2.415745 2.766809 2.408475 1.386573 17 H 2.154664 3.399095 3.852332 3.390365 2.143653 18 H 3.396679 3.874851 3.385397 2.152325 1.083412 19 H 3.880714 3.404276 2.151938 1.082916 2.152283 20 H 3.383283 2.135753 1.083619 2.146498 3.383122 21 H 2.146470 1.078044 2.154835 3.403170 3.869517 22 H 2.050025 3.334522 4.456641 4.685866 3.876943 23 O 2.956182 2.914916 4.263889 5.309496 5.326747 24 H 4.208180 4.950689 6.289846 6.933344 6.421479 25 H 3.939845 4.929322 6.238841 6.714100 6.023321 16 17 18 19 20 16 C 0.000000 17 H 1.085525 0.000000 18 H 2.138865 2.458523 0.000000 19 H 3.391101 4.285517 2.485731 0.000000 20 H 3.850408 4.935933 4.285230 2.479185 0.000000 21 H 3.392266 4.288696 4.952872 4.297327 2.468613 22 H 2.492700 2.247608 4.546768 5.748026 5.417040 23 O 4.327202 4.810393 6.343692 6.317119 4.698624 24 H 5.116009 5.012583 7.198792 8.001493 6.993118 25 H 4.649249 4.362127 6.709598 7.792692 7.057402 21 22 23 24 25 21 H 0.000000 22 H 3.708074 0.000000 23 O 2.230197 3.145131 0.000000 24 H 4.709979 2.873894 2.893294 0.000000 25 H 4.878142 2.181792 3.250863 1.758675 0.000000 Stoichiometry C10H11NO3 Framework group C1[X(C10H11NO3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.748360 -0.382179 0.203008 2 6 0 2.857657 0.478916 -0.408832 3 6 0 4.240128 -0.074312 -0.175123 4 8 0 4.502991 -0.261734 1.144580 5 1 0 5.410129 -0.600370 1.203528 6 8 0 5.050810 -0.322867 -1.030315 7 1 0 2.802762 1.477263 0.031992 8 1 0 2.726118 0.582907 -1.484668 9 6 0 0.389441 0.309385 0.098436 10 7 0 -0.670940 -0.557874 0.025764 11 6 0 -2.056050 -0.282854 0.002065 12 6 0 -2.585734 1.010167 0.028754 13 6 0 -3.966136 1.181208 0.002200 14 6 0 -4.828094 0.092219 -0.050788 15 6 0 -4.296088 -1.193401 -0.077754 16 6 0 -2.922466 -1.380646 -0.051565 17 1 0 -2.515278 -2.386688 -0.072545 18 1 0 -4.950945 -2.055506 -0.119245 19 1 0 -5.900514 0.241206 -0.071376 20 1 0 -4.367696 2.187462 0.023030 21 1 0 -1.921529 1.858380 0.068044 22 1 0 -0.435505 -1.538395 0.009214 23 8 0 0.282693 1.521899 0.112362 24 1 0 1.949355 -0.542569 1.266209 25 1 0 1.721634 -1.367979 -0.269949 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6270735 0.2293900 0.2195173 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 472 symmetry adapted cartesian basis functions of A symmetry. There are 444 symmetry adapted basis functions of A symmetry. 444 basis functions, 676 primitive gaussians, 472 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 812.2926287653 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 444 RedAO= T EigKep= 1.28D-06 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122261/Gau-1318114.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) = -668.362326010 A.U. after 1 cycles NFock= 1 Conv=0.43D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 444 NBasis= 444 NAE= 51 NBE= 51 NFC= 0 NFV= 0 NROrb= 444 NOA= 51 NOB= 51 NVA= 393 NVB= 393 **** Warning!!: The largest alpha MO coefficient is 0.18466020D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 26 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=1111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 2.57D-14 1.28D-09 XBig12= 1.92D+02 9.18D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 2.57D-14 1.28D-09 XBig12= 4.68D+01 1.87D+00. 75 vectors produced by pass 2 Test12= 2.57D-14 1.28D-09 XBig12= 5.28D-01 9.45D-02. 75 vectors produced by pass 3 Test12= 2.57D-14 1.28D-09 XBig12= 2.49D-03 4.42D-03. 75 vectors produced by pass 4 Test12= 2.57D-14 1.28D-09 XBig12= 7.47D-06 2.40D-04. 71 vectors produced by pass 5 Test12= 2.57D-14 1.28D-09 XBig12= 1.29D-08 1.03D-05. 28 vectors produced by pass 6 Test12= 2.57D-14 1.28D-09 XBig12= 1.70D-11 3.31D-07. 3 vectors produced by pass 7 Test12= 2.57D-14 1.28D-09 XBig12= 2.47D-14 1.83D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 477 with 78 vectors. Isotropic polarizability for W= 0.000000 140.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.18370 -19.12624 -19.10904 -14.37116 -10.31732 Alpha occ. eigenvalues -- -10.29437 -10.23324 -10.20516 -10.19771 -10.18727 Alpha occ. eigenvalues -- -10.18508 -10.18148 -10.17784 -10.17642 -1.12353 Alpha occ. eigenvalues -- -1.06292 -1.03426 -0.96225 -0.86437 -0.81939 Alpha occ. eigenvalues -- -0.76525 -0.76070 -0.70870 -0.64808 -0.63013 Alpha occ. eigenvalues -- -0.61665 -0.58347 -0.55366 -0.52455 -0.50813 Alpha occ. eigenvalues -- -0.50207 -0.49170 -0.47963 -0.46398 -0.45628 Alpha occ. eigenvalues -- -0.44888 -0.43627 -0.43511 -0.42827 -0.40715 Alpha occ. eigenvalues -- -0.39743 -0.38494 -0.37595 -0.36960 -0.35975 Alpha occ. eigenvalues -- -0.33990 -0.32539 -0.29453 -0.27613 -0.26719 Alpha occ. eigenvalues -- -0.23853 Alpha virt. eigenvalues -- -0.03479 -0.02420 -0.01957 -0.01161 -0.00330 Alpha virt. eigenvalues -- 0.00737 0.01822 0.02211 0.02842 0.03609 Alpha virt. eigenvalues -- 0.03839 0.04615 0.04885 0.05633 0.06446 Alpha virt. eigenvalues -- 0.06650 0.06990 0.07497 0.07837 0.08812 Alpha virt. eigenvalues -- 0.09397 0.09561 0.10751 0.11309 0.11864 Alpha virt. eigenvalues -- 0.12581 0.13076 0.13362 0.13874 0.14107 Alpha virt. eigenvalues -- 0.14413 0.14829 0.15448 0.15718 0.16193 Alpha virt. eigenvalues -- 0.16384 0.17108 0.18069 0.18303 0.18741 Alpha virt. eigenvalues -- 0.19094 0.19461 0.19800 0.19978 0.20107 Alpha virt. eigenvalues -- 0.20508 0.20702 0.21753 0.22483 0.22701 Alpha virt. eigenvalues -- 0.22950 0.23682 0.24202 0.24562 0.25511 Alpha virt. eigenvalues -- 0.25689 0.25864 0.26127 0.26708 0.26769 Alpha virt. eigenvalues -- 0.27372 0.27494 0.28184 0.28710 0.29739 Alpha virt. eigenvalues -- 0.30023 0.30300 0.30651 0.31323 0.31924 Alpha virt. eigenvalues -- 0.32192 0.32788 0.33082 0.33852 0.34368 Alpha virt. eigenvalues -- 0.34987 0.35639 0.36920 0.39309 0.40423 Alpha virt. eigenvalues -- 0.42089 0.42730 0.44159 0.45509 0.46099 Alpha virt. eigenvalues -- 0.47856 0.48440 0.48688 0.49249 0.51049 Alpha virt. eigenvalues -- 0.51332 0.51518 0.52395 0.53107 0.53121 Alpha virt. eigenvalues -- 0.53742 0.54836 0.55949 0.56571 0.57484 Alpha virt. eigenvalues -- 0.58289 0.59346 0.59913 0.61145 0.61595 Alpha virt. eigenvalues -- 0.61692 0.62884 0.63295 0.63778 0.64472 Alpha virt. eigenvalues -- 0.65047 0.66046 0.66452 0.66976 0.67414 Alpha virt. eigenvalues -- 0.67879 0.68825 0.70136 0.70731 0.71425 Alpha virt. eigenvalues -- 0.72118 0.72762 0.74671 0.75669 0.76088 Alpha virt. eigenvalues -- 0.76385 0.77428 0.78133 0.78775 0.79565 Alpha virt. eigenvalues -- 0.80192 0.80948 0.81186 0.82058 0.82780 Alpha virt. eigenvalues -- 0.84331 0.84652 0.84948 0.85672 0.86560 Alpha virt. eigenvalues -- 0.88562 0.89377 0.90017 0.91930 0.93792 Alpha virt. eigenvalues -- 0.95051 0.96901 0.98903 1.00418 1.01145 Alpha virt. eigenvalues -- 1.03036 1.03717 1.05134 1.05895 1.07840 Alpha virt. eigenvalues -- 1.09410 1.10594 1.11489 1.12565 1.12777 Alpha virt. eigenvalues -- 1.12874 1.14585 1.15704 1.16092 1.17583 Alpha virt. eigenvalues -- 1.18159 1.20023 1.21384 1.21643 1.23194 Alpha virt. eigenvalues -- 1.23535 1.24399 1.26931 1.27267 1.28473 Alpha virt. eigenvalues -- 1.29185 1.29618 1.32107 1.32687 1.33247 Alpha virt. eigenvalues -- 1.34584 1.34723 1.35484 1.37218 1.38348 Alpha virt. eigenvalues -- 1.41084 1.42036 1.43724 1.45449 1.47822 Alpha virt. eigenvalues -- 1.48104 1.50507 1.51196 1.53328 1.54450 Alpha virt. eigenvalues -- 1.55220 1.55959 1.57292 1.58313 1.58615 Alpha virt. eigenvalues -- 1.60963 1.62322 1.62836 1.63657 1.68232 Alpha virt. eigenvalues -- 1.69732 1.71671 1.72435 1.75660 1.76850 Alpha virt. eigenvalues -- 1.77594 1.77839 1.79248 1.81895 1.87461 Alpha virt. eigenvalues -- 1.90085 1.91557 1.92614 1.94604 1.95514 Alpha virt. eigenvalues -- 1.96617 1.97707 2.00358 2.03371 2.04882 Alpha virt. eigenvalues -- 2.08180 2.09957 2.11707 2.14300 2.15964 Alpha virt. eigenvalues -- 2.17531 2.20349 2.24351 2.25583 2.29011 Alpha virt. eigenvalues -- 2.30734 2.33249 2.34237 2.34938 2.37026 Alpha virt. eigenvalues -- 2.37770 2.41844 2.44647 2.49948 2.51521 Alpha virt. eigenvalues -- 2.52039 2.58980 2.60976 2.62499 2.63199 Alpha virt. eigenvalues -- 2.63639 2.64417 2.66720 2.69890 2.71434 Alpha virt. eigenvalues -- 2.74298 2.74767 2.77312 2.78791 2.80403 Alpha virt. eigenvalues -- 2.82593 2.83351 2.83502 2.84408 2.85788 Alpha virt. eigenvalues -- 2.86265 2.87771 2.89977 2.90125 2.94267 Alpha virt. eigenvalues -- 2.95278 2.96864 2.98296 3.02559 3.07404 Alpha virt. eigenvalues -- 3.09357 3.10142 3.12770 3.13665 3.15632 Alpha virt. eigenvalues -- 3.20988 3.21301 3.25927 3.27152 3.28154 Alpha virt. eigenvalues -- 3.28636 3.29423 3.30901 3.31414 3.32291 Alpha virt. eigenvalues -- 3.34711 3.35649 3.36370 3.37461 3.39262 Alpha virt. eigenvalues -- 3.40297 3.40572 3.42585 3.44345 3.45102 Alpha virt. eigenvalues -- 3.47232 3.48008 3.50288 3.52426 3.53780 Alpha virt. eigenvalues -- 3.56006 3.56811 3.57792 3.58472 3.59210 Alpha virt. eigenvalues -- 3.59682 3.60266 3.60810 3.62383 3.63850 Alpha virt. eigenvalues -- 3.64581 3.66270 3.69989 3.72827 3.74865 Alpha virt. eigenvalues -- 3.75402 3.75584 3.76670 3.78865 3.83575 Alpha virt. eigenvalues -- 3.84142 3.85541 3.88514 3.89635 3.92700 Alpha virt. eigenvalues -- 3.93926 3.94424 3.95101 3.96235 3.99317 Alpha virt. eigenvalues -- 4.09620 4.14818 4.22822 4.25491 4.31221 Alpha virt. eigenvalues -- 4.36642 4.38508 4.50424 4.53807 4.61502 Alpha virt. eigenvalues -- 4.77813 4.81873 4.96449 4.97991 5.04953 Alpha virt. eigenvalues -- 5.06332 5.07043 5.09873 5.14437 5.22798 Alpha virt. eigenvalues -- 5.29722 5.34711 5.43953 5.45439 5.55982 Alpha virt. eigenvalues -- 5.73009 5.75683 6.08971 6.14159 6.75166 Alpha virt. eigenvalues -- 6.81620 6.83453 6.84667 6.91959 6.95718 Alpha virt. eigenvalues -- 6.98390 7.06989 7.08266 7.12867 7.20794 Alpha virt. eigenvalues -- 7.24119 7.27762 7.31641 7.35195 23.68236 Alpha virt. eigenvalues -- 23.91781 23.98125 23.99775 24.00991 24.02773 Alpha virt. eigenvalues -- 24.10107 24.10460 24.12576 24.18423 35.69874 Alpha virt. eigenvalues -- 49.92155 50.00563 50.05454 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 9.699616 -0.685787 0.331380 0.036147 0.000634 -0.001178 2 C -0.685787 5.740714 -0.007279 -0.110620 -0.005177 -0.014392 3 C 0.331380 -0.007279 5.086300 0.317870 -0.000389 0.417976 4 O 0.036147 -0.110620 0.317870 8.049454 0.243538 -0.104135 5 H 0.000634 -0.005177 -0.000389 0.243538 0.435664 0.023753 6 O -0.001178 -0.014392 0.417976 -0.104135 0.023753 8.148986 7 H -0.113468 0.459565 -0.033627 -0.002668 0.000169 0.000089 8 H -0.031149 0.443865 -0.071800 0.005965 -0.000683 -0.002505 9 C -3.053172 0.506091 -0.373858 -0.030916 -0.000017 -0.025725 10 N -0.079858 -0.016622 -0.000665 -0.001250 0.000017 0.000385 11 C -0.271054 -0.007857 -0.003819 -0.000983 0.000029 0.000107 12 C 0.007843 -0.028336 -0.011709 0.000574 0.000005 -0.000105 13 C -0.211593 -0.009649 -0.003783 0.000034 0.000002 -0.000000 14 C 0.020365 0.000234 -0.000046 0.000000 -0.000000 0.000001 15 C -0.013572 -0.001578 0.000444 -0.000007 0.000000 -0.000005 16 C -0.017866 0.032132 0.000951 -0.000445 0.000014 0.000030 17 H -0.001440 0.000077 -0.000050 -0.000000 -0.000000 0.000000 18 H 0.000198 0.000002 0.000000 0.000000 -0.000000 0.000000 19 H -0.000010 0.000001 0.000000 0.000000 0.000000 0.000000 20 H 0.000042 0.000010 -0.000001 0.000000 -0.000000 0.000000 21 H 0.006668 -0.000436 0.000032 -0.000001 0.000000 0.000000 22 H 0.035462 0.001280 0.000312 0.000087 -0.000002 0.000002 23 O 0.003140 -0.034968 0.003993 -0.000282 -0.000003 0.000271 24 H 0.537049 -0.057815 -0.000386 -0.002656 -0.000622 0.000306 25 H 0.418771 -0.055499 0.000899 0.002660 -0.000034 0.001183 7 8 9 10 11 12 1 C -0.113468 -0.031149 -3.053172 -0.079858 -0.271054 0.007843 2 C 0.459565 0.443865 0.506091 -0.016622 -0.007857 -0.028336 3 C -0.033627 -0.071800 -0.373858 -0.000665 -0.003819 -0.011709 4 O -0.002668 0.005965 -0.030916 -0.001250 -0.000983 0.000574 5 H 0.000169 -0.000683 -0.000017 0.000017 0.000029 0.000005 6 O 0.000089 -0.002505 -0.025725 0.000385 0.000107 -0.000105 7 H 0.513173 -0.030818 0.026922 -0.001394 0.004554 -0.000984 8 H -0.030818 0.537477 0.005473 0.001908 -0.002650 0.001322 9 C 0.026922 0.005473 7.636545 0.379711 -0.217036 0.258501 10 N -0.001394 0.001908 0.379711 6.739264 -0.068586 -0.017126 11 C 0.004554 -0.002650 -0.217036 -0.068586 7.710786 -0.475015 12 C -0.000984 0.001322 0.258501 -0.017126 -0.475015 8.216937 13 C -0.000251 0.000014 0.006933 0.052103 -0.479333 -1.419878 14 C 0.000006 0.000030 0.011681 0.001105 -0.480448 0.178266 15 C -0.000055 -0.000037 -0.018840 0.044406 0.064995 -0.560066 16 C -0.000184 0.000030 -0.093925 -0.050397 0.109779 -1.090204 17 H -0.000000 0.000000 0.014273 -0.005074 -0.020633 0.022016 18 H 0.000000 0.000000 0.000173 -0.000439 0.029033 0.004875 19 H -0.000000 -0.000000 -0.000225 0.000490 -0.008129 0.022013 20 H -0.000000 0.000000 0.001669 -0.000153 0.024659 -0.078494 21 H 0.000002 -0.000001 0.010630 -0.002951 -0.117215 0.513234 22 H 0.000058 0.000118 -0.043840 0.352728 -0.094730 0.055700 23 O 0.004491 -0.002368 0.430309 0.023585 -0.417303 0.288504 24 H -0.005846 0.006432 -0.120517 0.001421 -0.010587 -0.000182 25 H 0.007957 -0.007652 -0.064827 -0.001131 0.029476 0.004767 13 14 15 16 17 18 1 C -0.211593 0.020365 -0.013572 -0.017866 -0.001440 0.000198 2 C -0.009649 0.000234 -0.001578 0.032132 0.000077 0.000002 3 C -0.003783 -0.000046 0.000444 0.000951 -0.000050 0.000000 4 O 0.000034 0.000000 -0.000007 -0.000445 -0.000000 0.000000 5 H 0.000002 -0.000000 0.000000 0.000014 -0.000000 -0.000000 6 O -0.000000 0.000001 -0.000005 0.000030 0.000000 0.000000 7 H -0.000251 0.000006 -0.000055 -0.000184 -0.000000 0.000000 8 H 0.000014 0.000030 -0.000037 0.000030 0.000000 0.000000 9 C 0.006933 0.011681 -0.018840 -0.093925 0.014273 0.000173 10 N 0.052103 0.001105 0.044406 -0.050397 -0.005074 -0.000439 11 C -0.479333 -0.480448 0.064995 0.109779 -0.020633 0.029033 12 C -1.419878 0.178266 -0.560066 -1.090204 0.022016 0.004875 13 C 8.719307 0.200804 0.644577 -1.546583 0.008038 0.016022 14 C 0.200804 5.167273 0.321745 0.340601 0.002247 -0.063650 15 C 0.644577 0.321745 5.268556 0.056215 -0.034990 0.415971 16 C -1.546583 0.340601 0.056215 8.585454 0.338850 -0.065511 17 H 0.008038 0.002247 -0.034990 0.338850 0.601296 -0.007033 18 H 0.016022 -0.063650 0.415971 -0.065511 -0.007033 0.591200 19 H -0.065526 0.439460 -0.081852 0.031781 -0.000435 -0.005459 20 H 0.447820 -0.077758 0.032126 -0.014667 0.000098 -0.000444 21 H -0.088435 0.034530 -0.013311 0.007742 -0.000375 0.000093 22 H 0.009100 0.001349 0.001268 -0.035154 0.013806 -0.000072 23 O 0.092406 0.003240 0.003611 -0.105100 0.000026 -0.000008 24 H -0.000308 0.000054 -0.000092 0.001146 0.000011 0.000000 25 H 0.000556 -0.000116 -0.001114 -0.012958 0.000013 -0.000000 19 20 21 22 23 24 1 C -0.000010 0.000042 0.006668 0.035462 0.003140 0.537049 2 C 0.000001 0.000010 -0.000436 0.001280 -0.034968 -0.057815 3 C 0.000000 -0.000001 0.000032 0.000312 0.003993 -0.000386 4 O 0.000000 0.000000 -0.000001 0.000087 -0.000282 -0.002656 5 H 0.000000 -0.000000 0.000000 -0.000002 -0.000003 -0.000622 6 O 0.000000 0.000000 0.000000 0.000002 0.000271 0.000306 7 H -0.000000 -0.000000 0.000002 0.000058 0.004491 -0.005846 8 H -0.000000 0.000000 -0.000001 0.000118 -0.002368 0.006432 9 C -0.000225 0.001669 0.010630 -0.043840 0.430309 -0.120517 10 N 0.000490 -0.000153 -0.002951 0.352728 0.023585 0.001421 11 C -0.008129 0.024659 -0.117215 -0.094730 -0.417303 -0.010587 12 C 0.022013 -0.078494 0.513234 0.055700 0.288504 -0.000182 13 C -0.065526 0.447820 -0.088435 0.009100 0.092406 -0.000308 14 C 0.439460 -0.077758 0.034530 0.001349 0.003240 0.000054 15 C -0.081852 0.032126 -0.013311 0.001268 0.003611 -0.000092 16 C 0.031781 -0.014667 0.007742 -0.035154 -0.105100 0.001146 17 H -0.000435 0.000098 -0.000375 0.013806 0.000026 0.000011 18 H -0.005459 -0.000444 0.000093 -0.000072 -0.000008 0.000000 19 H 0.589314 -0.005632 -0.000350 -0.000009 0.000012 -0.000000 20 H -0.005632 0.587667 -0.005146 0.000040 -0.000099 0.000000 21 H -0.000350 -0.005146 0.510540 -0.000227 -0.004450 -0.000006 22 H -0.000009 0.000040 -0.000227 0.473680 0.006742 -0.000007 23 O 0.000012 -0.000099 -0.004450 0.006742 8.177112 -0.002678 24 H -0.000000 0.000000 -0.000006 -0.000007 -0.002678 0.529171 25 H 0.000000 0.000000 0.000005 0.007008 0.002790 -0.041565 25 1 C 0.418771 2 C -0.055499 3 C 0.000899 4 O 0.002660 5 H -0.000034 6 O 0.001183 7 H 0.007957 8 H -0.007652 9 C -0.064827 10 N -0.001131 11 C 0.029476 12 C 0.004767 13 C 0.000556 14 C -0.000116 15 C -0.001114 16 C -0.012958 17 H 0.000013 18 H -0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000005 22 H 0.007008 23 O 0.002790 24 H -0.041565 25 H 0.591088 Mulliken charges: 1 1 C -0.617169 2 C -0.147956 3 C 0.347255 4 O -0.402365 5 H 0.303102 6 O -0.445043 7 H 0.172308 8 H 0.147029 9 C 0.753988 10 N -0.351475 11 C 0.701961 12 C 0.107539 13 C -0.372378 14 C -0.100974 15 C -0.128395 16 C -0.471728 17 H 0.069277 18 H 0.085048 19 H 0.084556 20 H 0.088264 21 H 0.149425 22 H 0.215301 23 O -0.472970 24 H 0.167678 25 H 0.117724 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.331767 2 C 0.171381 3 C 0.347255 4 O -0.099264 6 O -0.445043 9 C 0.753988 10 N -0.136174 11 C 0.701961 12 C 0.256964 13 C -0.284114 14 C -0.016419 15 C -0.043348 16 C -0.402451 23 O -0.472970 APT charges: 1 1 C -0.021201 2 C -0.038878 3 C 1.214307 4 O -0.724046 5 H 0.287073 6 O -0.800327 7 H 0.059548 8 H 0.007317 9 C 1.163642 10 N -0.902834 11 C 0.478656 12 C -0.164053 13 C 0.041636 14 C -0.117491 15 C 0.024618 16 C -0.138586 17 H 0.029853 18 H 0.030844 19 H 0.034765 20 H 0.031139 21 H 0.114690 22 H 0.169998 23 O -0.757795 24 H 0.006208 25 H -0.029082 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.044075 2 C 0.027987 3 C 1.214307 4 O -0.436973 6 O -0.800327 9 C 1.163642 10 N -0.732836 11 C 0.478656 12 C -0.049363 13 C 0.072775 14 C -0.082725 15 C 0.055462 16 C -0.108733 23 O -0.757795 Electronic spatial extent (au): = 4682.2760 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3494 Y= -3.0076 Z= 1.3312 Tot= 3.5551 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.1520 YY= -78.6559 ZZ= -87.6346 XY= -0.3380 XZ= 10.1587 YZ= -1.5630 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6622 YY= 4.1582 ZZ= -4.8205 XY= -0.3380 XZ= 10.1587 YZ= -1.5630 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -25.2226 YYY= -10.8988 ZZZ= 4.1169 XYY= 2.9446 XXY= 1.3148 XXZ= 63.6818 XZZ= 19.2584 YZZ= 1.2026 YYZ= 0.3342 XYZ= -9.6171 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5306.1710 YYYY= -459.8375 ZZZZ= -205.0494 XXXY= -34.5532 XXXZ= 409.2428 YYYX= -8.8855 YYYZ= 1.3173 ZZZX= 18.4427 ZZZY= -4.4701 XXYY= -923.9541 XXZZ= -1054.8392 YYZZ= -121.6627 XXYZ= -45.0861 YYXZ= 6.7287 ZZXY= -7.2331 N-N= 8.122926287653D+02 E-N=-3.185461404642D+03 KE= 6.657709254340D+02 Exact polarizability: 202.544 0.519 127.965 0.195 0.351 92.069 Approx polarizability: 255.041 1.913 221.695 -1.828 3.000 146.751 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 --- -0.4913 -0.0005 0.0001 0.0011 1.5099 1.8842 Low frequencies --- 18.2605 29.2106 40.8112 Diagonal vibrational polarizability: 55.4953996 94.3319002 87.3914191 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 -- 18.2592 29.2103 40.8104 Red. masses -- 7.7731 5.6042 3.2637 Frc consts -- 0.0015 0.0028 0.0032 IR Inten -- 1.1813 0.3246 1.0573 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.13 -0.00 -0.04 -0.20 0.00 0.03 -0.08 2 6 0.03 0.02 0.03 0.04 0.03 -0.03 0.04 0.17 0.16 3 6 0.03 0.03 0.06 0.01 0.01 0.09 -0.01 -0.00 0.03 4 8 -0.14 -0.35 0.04 -0.05 0.18 0.13 0.08 -0.04 0.01 5 1 -0.12 -0.28 0.07 -0.07 0.13 0.21 0.03 -0.19 -0.07 6 8 0.17 0.36 0.10 0.04 -0.15 0.16 -0.13 -0.13 -0.04 7 1 -0.00 -0.02 0.11 -0.02 -0.01 0.03 0.08 0.05 0.44 8 1 0.10 0.13 0.03 0.15 0.08 -0.04 0.05 0.45 0.19 9 6 -0.00 -0.02 -0.13 0.00 -0.02 -0.18 0.00 0.04 -0.02 10 7 -0.01 -0.01 -0.06 -0.00 -0.01 -0.17 0.01 0.03 -0.11 11 6 -0.01 -0.00 -0.01 -0.01 -0.00 -0.06 0.01 0.01 -0.06 12 6 0.00 0.00 -0.11 -0.00 -0.01 0.11 -0.01 0.00 -0.13 13 6 0.00 0.01 -0.05 -0.00 0.00 0.23 -0.01 -0.02 -0.08 14 6 -0.01 0.02 0.11 -0.01 0.01 0.19 -0.00 -0.04 0.04 15 6 -0.02 0.01 0.21 -0.01 0.01 0.02 0.02 -0.03 0.11 16 6 -0.02 -0.00 0.15 -0.01 0.00 -0.11 0.02 -0.01 0.06 17 1 -0.04 -0.01 0.23 -0.02 0.00 -0.25 0.04 -0.01 0.12 18 1 -0.03 0.01 0.33 -0.02 0.02 -0.02 0.03 -0.05 0.20 19 1 -0.01 0.02 0.15 -0.01 0.01 0.30 -0.00 -0.06 0.08 20 1 0.01 0.02 -0.13 0.00 -0.00 0.37 -0.03 -0.03 -0.14 21 1 0.01 0.00 -0.23 0.00 -0.01 0.14 -0.02 0.01 -0.21 22 1 -0.02 -0.02 -0.01 -0.01 -0.01 -0.21 0.03 0.03 -0.16 23 8 0.01 -0.02 -0.19 0.01 -0.02 -0.17 -0.01 0.03 0.10 24 1 -0.07 -0.16 -0.14 -0.07 -0.17 -0.21 -0.06 -0.20 -0.11 25 1 0.00 0.02 -0.24 0.01 0.02 -0.32 0.03 0.14 -0.30 4 5 6 A A A Frequencies -- 50.8715 75.3054 108.9330 Red. masses -- 5.7794 3.6518 4.4870 Frc consts -- 0.0088 0.0122 0.0314 IR Inten -- 4.2766 0.1235 4.0238 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.15 -0.08 0.01 -0.12 -0.13 -0.01 -0.00 0.27 2 6 -0.05 -0.11 -0.11 -0.01 0.08 0.10 -0.04 -0.03 0.17 3 6 0.00 0.06 -0.02 0.00 0.07 0.02 0.00 0.03 0.03 4 8 -0.03 0.19 0.01 0.09 0.09 0.00 0.17 0.02 -0.01 5 1 0.01 0.30 0.07 0.08 0.06 -0.05 0.19 0.07 -0.12 6 8 0.07 0.09 0.04 -0.05 0.06 -0.04 -0.08 0.09 -0.07 7 1 -0.16 -0.08 -0.19 -0.07 -0.03 0.33 -0.01 -0.01 0.13 8 1 -0.02 -0.21 -0.12 0.01 0.32 0.13 -0.14 -0.06 0.17 9 6 0.00 -0.12 0.05 -0.00 -0.11 -0.02 -0.02 -0.07 -0.01 10 7 -0.02 -0.08 -0.16 -0.03 -0.10 0.17 -0.01 -0.08 -0.13 11 6 -0.01 -0.02 -0.08 -0.02 -0.04 0.11 -0.00 -0.04 -0.13 12 6 0.05 0.00 -0.16 0.04 -0.02 0.07 0.05 -0.02 -0.08 13 6 0.05 0.06 -0.09 0.05 0.05 -0.04 0.05 0.04 0.06 14 6 0.00 0.09 0.05 0.00 0.09 -0.11 0.00 0.07 0.13 15 6 -0.05 0.07 0.12 -0.06 0.07 -0.06 -0.05 0.05 0.03 16 6 -0.06 0.01 0.06 -0.07 -0.00 0.05 -0.05 -0.00 -0.10 17 1 -0.10 -0.01 0.12 -0.12 -0.02 0.08 -0.10 -0.02 -0.16 18 1 -0.09 0.09 0.23 -0.09 0.10 -0.11 -0.09 0.08 0.07 19 1 0.01 0.14 0.10 0.01 0.15 -0.21 0.01 0.11 0.25 20 1 0.10 0.08 -0.15 0.10 0.07 -0.07 0.10 0.05 0.11 21 1 0.09 -0.03 -0.25 0.08 -0.05 0.12 0.08 -0.05 -0.13 22 1 -0.05 -0.08 -0.30 -0.05 -0.11 0.19 -0.02 -0.09 -0.01 23 8 0.03 -0.12 0.33 0.01 -0.11 -0.10 -0.04 -0.07 -0.14 24 1 0.07 -0.18 -0.10 -0.01 -0.38 -0.17 -0.09 0.23 0.32 25 1 -0.03 -0.13 -0.11 0.04 0.01 -0.39 0.09 -0.10 0.47 7 8 9 A A A Frequencies -- 169.8614 230.5781 256.7537 Red. masses -- 5.7704 5.4365 4.7200 Frc consts -- 0.0981 0.1703 0.1833 IR Inten -- 2.7744 7.3321 1.0210 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.13 -0.03 -0.05 -0.20 0.01 0.05 0.06 -0.06 2 6 0.07 -0.17 0.06 -0.15 -0.08 0.06 0.07 0.07 -0.05 3 6 0.15 -0.06 0.03 -0.15 0.02 0.01 0.06 0.00 -0.02 4 8 0.30 0.03 0.01 -0.13 0.04 0.01 0.01 -0.01 -0.02 5 1 0.35 0.17 -0.07 -0.11 0.09 0.01 -0.01 -0.06 0.02 6 8 0.13 0.06 -0.02 -0.18 0.06 -0.03 0.09 -0.04 0.02 7 1 0.05 -0.18 0.07 -0.25 -0.13 0.14 0.10 0.06 -0.02 8 1 0.11 -0.14 0.06 -0.20 -0.01 0.07 0.09 0.10 -0.05 9 6 0.00 0.03 -0.01 0.07 -0.03 0.05 -0.01 0.01 0.10 10 7 -0.08 0.12 -0.00 0.02 0.08 0.10 -0.01 -0.03 0.31 11 6 -0.10 0.11 0.00 0.05 0.12 -0.06 -0.02 -0.03 -0.09 12 6 -0.20 0.07 -0.00 0.01 0.09 -0.10 -0.01 -0.03 -0.22 13 6 -0.22 -0.03 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 -0.03 14 6 -0.15 -0.09 -0.01 0.06 -0.08 0.10 -0.05 0.02 0.22 15 6 -0.06 -0.05 -0.00 0.14 -0.05 -0.00 -0.06 0.02 -0.02 16 6 -0.04 0.06 0.00 0.14 0.06 -0.10 -0.05 -0.01 -0.22 17 1 0.02 0.09 0.00 0.23 0.10 -0.14 -0.08 -0.02 -0.33 18 1 0.01 -0.10 -0.00 0.19 -0.09 0.02 -0.08 0.03 0.00 19 1 -0.16 -0.16 -0.01 0.05 -0.15 0.23 -0.05 0.03 0.50 20 1 -0.29 -0.06 -0.01 -0.10 -0.05 0.01 0.01 0.01 -0.01 21 1 -0.26 0.13 -0.00 -0.03 0.13 -0.13 -0.00 -0.03 -0.28 22 1 -0.14 0.10 -0.01 -0.04 0.07 0.20 -0.00 -0.03 0.36 23 8 0.10 0.03 -0.00 0.24 -0.01 -0.06 -0.06 0.00 0.03 24 1 -0.08 -0.25 -0.04 -0.01 -0.36 -0.02 0.13 -0.05 -0.09 25 1 -0.12 -0.08 -0.13 -0.12 -0.12 -0.15 0.02 0.10 -0.14 10 11 12 A A A Frequencies -- 323.6732 353.0474 416.6744 Red. masses -- 5.0044 6.2928 2.9672 Frc consts -- 0.3089 0.4621 0.3035 IR Inten -- 3.8521 2.3746 0.0090 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.02 0.11 -0.05 0.01 -0.01 0.00 0.00 -0.00 2 6 0.07 0.19 -0.00 -0.02 -0.04 0.01 -0.00 0.00 -0.00 3 6 0.03 0.09 -0.06 -0.03 -0.02 0.02 -0.00 0.00 0.01 4 8 -0.14 0.01 -0.04 0.00 0.01 0.01 0.01 -0.00 0.00 5 1 -0.22 -0.19 0.06 0.03 0.06 -0.00 0.00 -0.01 -0.01 6 8 0.04 -0.06 -0.01 -0.05 0.03 -0.01 -0.01 0.00 0.00 7 1 0.07 0.15 0.08 -0.02 -0.03 -0.01 -0.01 0.01 -0.02 8 1 -0.05 0.24 0.02 -0.01 -0.06 0.01 0.01 -0.02 -0.01 9 6 0.13 -0.13 0.02 0.04 0.19 0.01 0.00 -0.00 -0.01 10 7 0.02 -0.03 -0.05 0.02 0.11 -0.00 0.00 -0.00 -0.00 11 6 -0.04 0.03 -0.01 -0.06 -0.23 -0.01 0.00 0.00 -0.00 12 6 -0.11 0.01 0.02 0.04 -0.22 -0.01 -0.01 -0.01 0.22 13 6 -0.14 -0.02 0.01 0.08 -0.03 0.00 0.00 0.01 -0.21 14 6 -0.15 -0.01 -0.03 -0.04 0.07 0.00 -0.00 -0.00 -0.00 15 6 -0.10 0.01 0.00 -0.17 0.01 -0.00 -0.01 -0.01 0.21 16 6 -0.08 0.05 0.02 -0.16 -0.19 -0.01 0.00 0.01 -0.21 17 1 -0.10 0.04 0.04 -0.30 -0.25 -0.01 0.01 0.01 -0.45 18 1 -0.06 -0.02 0.01 -0.29 0.10 -0.00 -0.01 -0.01 0.46 19 1 -0.15 -0.02 -0.06 -0.02 0.19 0.00 -0.00 -0.00 -0.01 20 1 -0.14 -0.01 0.01 0.22 0.03 0.01 0.01 0.01 -0.46 21 1 -0.15 0.05 0.02 0.16 -0.31 -0.01 -0.01 -0.01 0.44 22 1 -0.07 -0.06 -0.02 0.24 0.16 0.01 -0.00 -0.00 0.02 23 8 0.24 -0.13 -0.01 0.32 0.21 0.01 0.00 -0.00 0.00 24 1 0.25 0.25 0.14 -0.06 -0.06 -0.02 -0.00 0.02 0.00 25 1 0.41 -0.06 0.28 -0.15 0.05 -0.07 0.01 -0.01 0.02 13 14 15 A A A Frequencies -- 433.9406 511.1121 530.6308 Red. masses -- 3.0395 2.5554 1.4941 Frc consts -- 0.3372 0.3933 0.2479 IR Inten -- 7.5560 20.5158 22.8643 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.06 0.08 -0.02 0.02 0.00 0.02 -0.02 0.01 2 6 -0.00 -0.03 0.15 0.00 -0.01 0.03 -0.00 0.00 -0.02 3 6 0.04 -0.09 -0.14 -0.00 -0.02 -0.01 0.00 0.02 0.01 4 8 -0.14 0.09 -0.10 -0.01 0.01 -0.00 0.01 -0.01 0.00 5 1 -0.10 0.23 0.16 0.01 0.07 0.03 -0.01 -0.06 -0.02 6 8 0.20 -0.03 -0.02 0.01 0.01 -0.01 -0.01 -0.00 0.00 7 1 0.21 -0.19 0.54 0.04 -0.03 0.09 -0.03 0.02 -0.07 8 1 -0.25 0.41 0.22 -0.01 0.07 0.04 -0.00 -0.07 -0.02 9 6 -0.03 0.04 0.05 -0.01 -0.01 -0.10 0.02 0.01 0.08 10 7 -0.02 0.02 -0.03 -0.02 -0.00 -0.03 0.03 0.00 -0.14 11 6 -0.01 -0.01 -0.02 -0.02 -0.00 0.27 0.02 -0.01 0.08 12 6 0.01 -0.01 0.02 0.01 0.01 0.00 -0.01 -0.01 0.01 13 6 0.02 0.00 0.00 0.01 0.01 -0.12 -0.01 -0.01 -0.02 14 6 0.03 0.00 -0.02 0.01 -0.01 0.17 -0.03 0.00 0.04 15 6 0.01 -0.01 0.02 0.01 -0.01 -0.11 -0.01 0.01 -0.03 16 6 0.00 -0.02 -0.00 0.00 -0.00 0.01 -0.00 0.01 0.01 17 1 0.01 -0.02 -0.00 0.02 0.01 -0.30 -0.02 0.01 -0.16 18 1 -0.01 0.00 0.05 0.01 0.01 -0.42 0.01 0.01 -0.15 19 1 0.03 0.01 -0.03 0.01 -0.01 0.22 -0.02 0.00 0.01 20 1 0.02 0.00 0.00 0.01 0.01 -0.43 0.01 0.00 -0.11 21 1 0.03 -0.02 0.04 0.02 0.01 -0.28 -0.02 0.00 -0.09 22 1 0.00 0.03 0.09 -0.01 0.01 -0.41 0.01 -0.02 0.89 23 8 -0.04 0.04 -0.02 0.03 -0.01 0.02 -0.03 0.01 -0.01 24 1 -0.09 -0.21 0.06 -0.14 0.19 0.05 0.12 -0.18 -0.04 25 1 -0.14 0.01 -0.06 0.06 -0.06 0.16 -0.06 0.06 -0.15 16 17 18 A A A Frequencies -- 552.5218 581.8834 609.7652 Red. masses -- 3.6761 1.6027 2.0817 Frc consts -- 0.6612 0.3197 0.4560 IR Inten -- 53.9198 35.1413 59.2462 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.01 -0.02 0.08 -0.05 -0.01 0.02 0.01 2 6 0.11 -0.10 0.03 0.03 0.02 -0.01 -0.10 0.07 -0.04 3 6 -0.01 -0.13 0.02 -0.03 -0.10 0.01 -0.10 -0.00 -0.01 4 8 -0.09 0.01 0.08 -0.01 -0.02 0.02 0.05 -0.07 -0.08 5 1 0.10 0.58 0.36 0.23 0.64 0.09 0.37 0.71 -0.34 6 8 -0.11 0.07 -0.12 -0.02 0.02 -0.02 0.04 -0.04 0.14 7 1 0.23 -0.10 0.07 0.18 -0.02 0.10 -0.08 0.06 -0.01 8 1 0.13 -0.06 0.04 0.08 0.14 -0.00 -0.15 0.08 -0.03 9 6 0.11 0.04 0.01 -0.03 -0.03 -0.09 0.01 -0.00 0.08 10 7 0.17 -0.04 0.02 -0.05 -0.01 0.00 0.05 -0.02 -0.02 11 6 0.12 -0.02 0.00 -0.04 0.02 -0.02 0.04 -0.01 0.01 12 6 -0.04 -0.07 -0.00 0.02 0.04 -0.01 -0.01 -0.02 0.01 13 6 -0.07 -0.05 -0.01 0.02 0.01 0.02 -0.02 -0.02 -0.01 14 6 -0.15 0.03 0.00 0.04 -0.01 -0.02 -0.05 0.01 0.01 15 6 -0.02 0.09 -0.00 -0.00 -0.03 0.01 0.00 0.03 -0.01 16 6 0.01 0.07 0.00 -0.01 -0.01 -0.00 0.01 0.03 0.00 17 1 -0.11 0.03 0.01 0.03 0.01 -0.00 -0.02 0.02 0.00 18 1 0.06 0.03 0.00 -0.02 -0.02 0.03 0.04 0.01 -0.02 19 1 -0.15 0.01 0.01 0.04 -0.00 -0.02 -0.05 -0.00 0.01 20 1 0.03 -0.01 -0.02 -0.03 -0.01 0.07 0.02 -0.00 -0.04 21 1 -0.14 0.01 -0.01 0.04 0.02 0.03 -0.04 0.00 -0.02 22 1 0.19 -0.02 -0.28 -0.09 -0.03 0.52 0.06 -0.01 -0.26 23 8 -0.10 0.02 -0.01 0.06 -0.03 0.05 0.01 -0.00 -0.04 24 1 0.09 -0.14 -0.03 -0.08 0.30 0.00 0.10 -0.11 -0.03 25 1 0.01 0.05 -0.12 0.11 -0.02 0.15 -0.04 0.07 -0.11 19 20 21 A A A Frequencies -- 632.4318 635.0425 702.7018 Red. masses -- 3.1382 4.9834 2.0403 Frc consts -- 0.7395 1.1841 0.5936 IR Inten -- 14.4881 3.5077 33.1948 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.01 0.04 0.07 -0.01 0.02 -0.01 0.01 -0.00 2 6 0.07 0.03 -0.03 0.06 0.03 -0.02 0.00 -0.00 -0.00 3 6 0.05 -0.00 0.01 0.03 0.01 0.01 -0.01 -0.02 -0.00 4 8 -0.03 -0.03 0.05 -0.03 -0.03 0.04 0.00 0.01 0.00 5 1 0.10 0.35 0.21 0.10 0.34 0.15 -0.01 -0.04 -0.01 6 8 -0.04 0.00 -0.06 -0.03 -0.00 -0.05 0.00 0.01 0.00 7 1 0.09 0.10 -0.19 0.05 0.07 -0.11 0.03 -0.01 0.01 8 1 0.09 -0.15 -0.04 0.07 -0.08 -0.03 0.00 0.02 -0.00 9 6 -0.02 -0.01 0.20 -0.02 -0.03 0.11 -0.00 -0.00 0.01 10 7 -0.09 0.04 -0.05 -0.08 0.05 -0.03 -0.00 -0.01 -0.01 11 6 -0.09 0.06 0.01 -0.12 -0.09 -0.00 0.00 0.00 -0.12 12 6 0.10 0.11 0.02 -0.20 -0.07 0.00 -0.00 -0.00 0.10 13 6 0.10 -0.04 -0.01 -0.14 0.27 -0.00 0.00 0.00 -0.15 14 6 0.09 -0.06 0.02 0.12 0.09 0.02 -0.00 -0.00 0.11 15 6 -0.11 -0.14 -0.02 0.21 0.08 0.00 0.01 0.01 -0.16 16 6 -0.10 0.01 0.00 0.13 -0.26 -0.00 0.00 -0.00 0.08 17 1 0.03 0.06 0.00 0.09 -0.27 -0.01 -0.01 -0.02 0.58 18 1 -0.15 -0.11 -0.05 0.02 0.22 -0.02 0.00 -0.00 0.11 19 1 0.12 0.10 0.01 0.08 -0.22 -0.01 -0.02 -0.02 0.58 20 1 -0.03 -0.09 -0.09 -0.12 0.28 -0.04 -0.00 -0.00 0.04 21 1 0.13 0.09 -0.03 -0.01 -0.21 -0.03 -0.01 -0.01 0.45 22 1 -0.12 0.04 -0.40 -0.07 0.05 -0.21 -0.00 -0.01 0.09 23 8 -0.01 -0.00 -0.08 -0.01 -0.03 -0.04 0.01 -0.00 -0.00 24 1 0.26 -0.34 -0.05 0.18 -0.17 -0.03 0.01 0.01 -0.01 25 1 -0.02 0.15 -0.25 0.05 0.06 -0.12 -0.01 0.01 -0.00 22 23 24 A A A Frequencies -- 708.3873 743.2085 763.2768 Red. masses -- 3.3329 3.1285 1.7052 Frc consts -- 0.9854 1.0181 0.5853 IR Inten -- 31.2778 5.5903 53.7870 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.16 0.04 0.20 -0.12 -0.02 0.00 0.00 0.00 2 6 -0.00 -0.00 0.06 0.01 -0.06 -0.06 0.00 0.00 0.00 3 6 0.13 0.26 0.00 -0.14 -0.08 0.01 -0.00 -0.00 -0.00 4 8 -0.06 -0.10 -0.03 0.03 0.03 -0.04 0.00 0.00 -0.00 5 1 0.19 0.59 0.11 -0.02 -0.16 -0.33 -0.00 -0.01 -0.01 6 8 -0.01 -0.10 -0.03 -0.04 0.04 0.10 0.00 0.00 0.00 7 1 -0.42 0.05 -0.11 0.04 -0.24 0.36 0.01 0.01 -0.01 8 1 -0.05 -0.22 0.05 0.02 0.35 -0.01 -0.01 -0.01 0.00 9 6 0.04 0.04 -0.17 0.11 0.03 -0.03 0.00 -0.00 0.01 10 7 0.01 0.08 0.04 0.04 0.12 0.01 0.00 -0.00 -0.04 11 6 -0.01 0.00 -0.01 -0.05 0.01 -0.00 -0.01 -0.01 0.19 12 6 0.01 -0.00 0.00 -0.01 0.04 0.00 0.00 0.00 -0.07 13 6 0.02 -0.01 -0.01 0.01 0.05 0.00 -0.00 0.00 -0.00 14 6 0.01 0.00 0.00 0.07 -0.00 0.00 0.00 0.00 -0.12 15 6 -0.03 -0.02 -0.02 -0.07 -0.08 -0.00 -0.00 -0.00 -0.01 16 6 -0.02 -0.02 0.00 -0.05 -0.08 -0.00 0.00 0.00 -0.09 17 1 -0.02 -0.02 0.06 -0.01 -0.07 -0.01 -0.00 -0.01 0.17 18 1 -0.05 -0.00 0.03 -0.17 -0.00 -0.01 -0.02 -0.02 0.57 19 1 0.01 0.03 0.09 0.07 0.04 0.01 -0.01 -0.02 0.58 20 1 0.02 -0.01 0.05 -0.06 0.02 0.00 -0.02 -0.01 0.49 21 1 0.02 -0.01 0.08 0.05 0.00 0.01 -0.00 0.00 0.05 22 1 0.03 0.08 0.17 0.03 0.12 0.03 0.00 -0.00 -0.04 23 8 -0.08 0.04 0.05 -0.12 0.02 0.00 0.00 -0.00 -0.01 24 1 -0.15 -0.05 0.09 0.35 0.21 -0.00 -0.00 -0.02 0.00 25 1 0.12 -0.19 0.09 0.21 -0.24 0.24 -0.00 0.01 -0.02 25 26 27 A A A Frequencies -- 796.4241 838.7489 851.6091 Red. masses -- 1.9120 1.2669 4.3318 Frc consts -- 0.7145 0.5251 1.8510 IR Inten -- 3.0498 0.0093 1.8251 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.06 -0.06 -0.00 0.00 -0.00 0.10 -0.04 0.05 2 6 -0.03 0.01 -0.10 0.00 -0.00 0.00 0.09 0.04 0.03 3 6 0.06 0.06 -0.00 -0.00 0.00 0.00 -0.06 -0.07 0.01 4 8 0.02 -0.03 0.09 -0.00 0.00 -0.00 -0.01 0.03 -0.06 5 1 0.04 0.06 0.16 -0.00 0.00 -0.00 -0.03 -0.03 -0.13 6 8 -0.00 -0.02 -0.05 -0.00 -0.00 0.00 -0.02 0.03 0.04 7 1 -0.19 -0.20 0.34 -0.00 0.00 -0.00 0.23 0.15 -0.20 8 1 0.07 0.47 -0.07 0.00 -0.01 0.00 0.09 -0.23 0.01 9 6 -0.05 -0.00 0.12 0.00 0.00 -0.01 -0.06 -0.04 -0.05 10 7 -0.04 0.03 -0.02 0.00 -0.00 -0.00 -0.21 0.22 0.01 11 6 0.02 -0.00 0.01 0.00 -0.00 0.02 -0.04 0.01 0.00 12 6 0.01 -0.05 0.00 -0.00 0.00 0.05 0.03 -0.18 -0.00 13 6 0.02 -0.06 0.00 -0.00 0.00 0.07 0.11 -0.19 0.00 14 6 -0.04 0.01 -0.00 0.00 -0.00 0.03 -0.09 0.03 -0.00 15 6 0.03 0.05 0.00 -0.00 -0.00 -0.05 0.11 0.14 0.00 16 6 0.02 0.04 -0.00 0.00 0.00 -0.11 0.06 0.07 -0.00 17 1 -0.00 0.03 0.02 -0.02 -0.02 0.64 0.02 0.06 0.03 18 1 0.09 0.01 0.03 -0.01 -0.01 0.33 0.24 0.04 0.03 19 1 -0.04 0.01 0.01 0.01 0.00 -0.20 -0.08 0.08 -0.00 20 1 0.10 -0.03 -0.01 0.00 0.02 -0.48 0.36 -0.10 -0.02 21 1 -0.01 -0.04 -0.03 0.01 0.02 -0.43 0.03 -0.19 -0.03 22 1 -0.04 0.04 -0.05 0.00 -0.01 0.06 -0.30 0.21 0.03 23 8 0.00 0.01 -0.03 0.00 0.00 0.00 -0.03 -0.06 0.01 24 1 0.22 0.39 -0.04 -0.01 0.00 0.00 0.03 -0.18 0.03 25 1 -0.10 -0.27 0.38 -0.00 0.00 -0.00 0.30 0.03 -0.12 28 29 30 A A A Frequencies -- 893.6209 913.7031 964.5198 Red. masses -- 4.1728 1.4088 5.5666 Frc consts -- 1.9633 0.6930 3.0511 IR Inten -- 17.3138 5.6294 28.5142 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.05 -0.00 0.00 -0.00 -0.21 0.16 -0.10 2 6 0.27 -0.16 0.06 -0.00 -0.00 0.00 0.01 -0.04 0.07 3 6 -0.01 0.17 0.10 -0.00 0.00 -0.00 0.05 0.05 0.04 4 8 -0.07 0.01 -0.22 -0.00 0.00 -0.00 -0.02 0.00 -0.08 5 1 -0.03 0.11 -0.35 -0.00 0.00 -0.00 -0.02 0.03 0.05 6 8 -0.10 -0.01 0.10 0.00 -0.00 -0.00 -0.01 -0.01 0.00 7 1 0.21 -0.21 0.17 0.00 0.00 -0.00 -0.03 -0.00 -0.03 8 1 0.60 0.01 0.04 -0.00 -0.00 0.00 0.22 -0.07 0.04 9 6 -0.08 0.02 0.10 0.00 -0.00 0.00 0.20 -0.12 0.11 10 7 -0.04 -0.12 -0.02 0.00 0.00 -0.02 0.12 0.30 -0.00 11 6 -0.01 -0.01 -0.00 -0.00 -0.00 0.07 0.06 0.04 -0.00 12 6 0.00 0.01 0.00 0.00 0.00 -0.10 -0.01 -0.02 -0.00 13 6 -0.01 0.00 -0.00 0.00 0.00 -0.04 0.01 0.01 0.00 14 6 -0.00 -0.01 -0.00 -0.00 -0.00 0.09 -0.02 0.04 0.00 15 6 0.03 0.02 0.00 -0.00 -0.00 0.05 -0.09 -0.06 -0.01 16 6 0.01 0.03 0.00 0.00 0.00 -0.09 0.01 -0.11 0.00 17 1 0.01 0.04 -0.01 -0.01 -0.01 0.48 0.01 -0.12 -0.03 18 1 0.07 -0.01 -0.01 0.01 0.01 -0.28 -0.20 0.02 0.02 19 1 -0.01 -0.05 0.00 0.01 0.02 -0.51 -0.01 0.18 0.00 20 1 -0.02 -0.01 0.01 -0.00 -0.01 0.24 0.07 0.03 -0.01 21 1 -0.01 0.02 0.01 -0.01 -0.02 0.58 -0.00 -0.03 0.01 22 1 -0.03 -0.12 -0.03 -0.00 0.00 -0.01 -0.01 0.28 0.01 23 8 0.04 0.05 -0.02 -0.00 -0.00 -0.00 -0.05 -0.25 -0.03 24 1 -0.04 0.18 -0.02 -0.00 0.00 0.00 -0.38 0.28 -0.04 25 1 -0.17 -0.09 0.19 0.00 -0.00 0.00 -0.40 0.06 0.12 31 32 33 A A A Frequencies -- 971.4709 997.2531 1017.1652 Red. masses -- 1.3405 1.2894 6.1069 Frc consts -- 0.7454 0.7555 3.7227 IR Inten -- 0.1727 0.7699 0.1867 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 -0.01 0.04 -0.00 2 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.03 -0.00 3 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.02 -0.00 4 8 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 5 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 6 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 7 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.05 0.04 8 1 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.05 0.03 0.01 9 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.05 -0.00 -0.00 10 7 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.02 0.01 0.00 11 6 -0.00 -0.00 0.02 0.00 0.00 -0.01 -0.00 0.00 -0.00 12 6 0.00 0.00 -0.07 -0.00 -0.00 0.08 -0.24 -0.32 -0.01 13 6 -0.00 -0.00 0.04 0.00 0.00 -0.11 -0.01 0.06 0.00 14 6 -0.00 -0.00 0.07 -0.00 -0.00 0.07 0.37 -0.04 0.01 15 6 0.00 0.00 -0.12 0.00 0.00 -0.03 -0.04 -0.06 -0.00 16 6 -0.00 -0.00 0.06 0.00 -0.00 -0.00 -0.13 0.36 0.01 17 1 0.01 0.01 -0.37 0.00 0.00 -0.06 -0.02 0.41 0.01 18 1 -0.01 -0.02 0.71 -0.01 -0.01 0.22 -0.05 -0.04 -0.00 19 1 0.01 0.01 -0.39 0.01 0.01 -0.42 0.39 -0.01 0.01 20 1 0.00 0.00 -0.18 -0.02 -0.02 0.68 0.01 0.05 0.01 21 1 -0.01 -0.01 0.37 0.01 0.02 -0.53 -0.21 -0.37 -0.02 22 1 0.00 -0.00 -0.02 -0.00 0.00 0.00 -0.05 -0.01 -0.00 23 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.00 24 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 25 1 0.01 -0.00 -0.00 -0.01 0.00 -0.00 -0.09 0.06 -0.03 34 35 36 A A A Frequencies -- 1026.2984 1048.7140 1058.4843 Red. masses -- 2.1481 2.4893 3.1129 Frc consts -- 1.3331 1.6130 2.0549 IR Inten -- 39.5129 1.1257 3.3414 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 -0.14 -0.06 -0.08 0.06 0.16 0.21 -0.10 2 6 -0.05 0.09 0.14 0.07 0.07 -0.06 -0.15 -0.20 0.11 3 6 0.01 -0.12 0.04 -0.02 -0.02 -0.00 0.03 0.07 -0.01 4 8 -0.01 0.03 -0.08 0.00 0.00 0.01 -0.00 -0.01 -0.00 5 1 -0.04 -0.00 0.21 0.01 0.01 -0.05 -0.01 -0.01 0.07 6 8 0.03 0.01 -0.01 -0.01 0.01 0.00 0.01 -0.02 -0.00 7 1 -0.38 0.24 -0.26 0.14 0.07 -0.04 -0.21 -0.21 0.15 8 1 0.21 -0.38 0.06 0.12 0.06 -0.06 -0.33 -0.09 0.14 9 6 -0.04 0.01 0.10 -0.03 -0.00 -0.02 0.01 -0.00 0.02 10 7 0.02 -0.01 -0.01 0.01 0.02 0.00 -0.06 -0.01 -0.01 11 6 0.02 -0.01 -0.00 0.03 -0.01 0.00 -0.05 0.00 -0.00 12 6 -0.00 -0.01 0.00 0.05 -0.07 -0.00 0.04 -0.03 0.00 13 6 -0.01 0.03 -0.00 -0.01 0.19 0.01 0.02 0.07 0.00 14 6 0.01 -0.01 0.00 -0.13 0.02 -0.00 -0.09 0.01 -0.00 15 6 -0.01 -0.02 -0.00 -0.05 -0.18 -0.01 0.01 -0.06 -0.00 16 6 -0.00 0.02 0.00 0.05 0.06 0.00 0.03 0.03 0.00 17 1 0.01 0.03 -0.00 0.35 0.18 0.02 0.21 0.10 0.01 18 1 0.01 -0.03 0.00 0.23 -0.41 -0.01 0.21 -0.22 -0.00 19 1 0.01 -0.02 -0.01 -0.15 0.01 -0.00 -0.11 -0.02 -0.00 20 1 -0.01 0.02 0.02 0.30 0.33 0.01 0.21 0.15 0.01 21 1 0.01 -0.01 -0.02 0.32 -0.28 0.00 0.24 -0.19 -0.01 22 1 0.09 0.00 -0.01 0.04 0.02 0.00 -0.11 -0.03 -0.01 23 8 -0.00 0.04 -0.02 -0.00 0.00 0.00 0.01 -0.00 -0.00 24 1 -0.06 0.34 -0.05 -0.08 -0.10 0.06 0.27 0.15 -0.13 25 1 0.36 -0.26 0.23 -0.06 -0.07 0.03 0.20 0.22 -0.14 37 38 39 A A A Frequencies -- 1111.6403 1141.9737 1183.6481 Red. masses -- 1.5667 1.6432 1.2539 Frc consts -- 1.1407 1.2626 1.0350 IR Inten -- 12.1514 136.0332 10.5439 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 -0.00 -0.00 -0.03 -0.07 -0.00 -0.01 -0.02 2 6 -0.00 -0.01 0.00 0.03 -0.04 0.03 0.02 0.01 0.01 3 6 -0.00 0.00 -0.00 -0.05 0.08 -0.09 -0.02 -0.00 -0.02 4 8 -0.00 -0.00 0.00 -0.01 -0.01 0.10 -0.00 0.00 0.03 5 1 0.00 -0.00 -0.02 0.04 0.00 -0.40 0.01 0.01 -0.12 6 8 0.00 -0.00 -0.00 0.01 -0.01 -0.01 0.01 -0.00 -0.01 7 1 0.02 -0.01 0.00 0.51 0.04 -0.09 -0.03 0.03 -0.03 8 1 -0.02 -0.01 0.01 -0.28 -0.11 0.06 -0.02 -0.04 0.01 9 6 -0.04 0.01 0.00 -0.07 -0.01 0.07 0.07 0.01 0.01 10 7 -0.01 -0.04 -0.00 0.03 0.03 -0.01 -0.01 -0.03 -0.00 11 6 0.03 0.04 0.00 0.04 -0.01 -0.00 -0.04 0.01 -0.00 12 6 -0.10 -0.02 -0.00 0.01 0.00 0.00 0.00 -0.01 0.00 13 6 0.04 -0.05 -0.00 -0.01 0.01 -0.00 -0.04 -0.03 -0.00 14 6 0.00 0.09 0.00 0.01 -0.01 -0.00 0.01 0.07 0.00 15 6 -0.06 -0.06 -0.00 -0.02 0.00 0.00 0.06 -0.02 0.00 16 6 0.10 -0.06 0.00 -0.00 0.01 0.00 -0.02 -0.01 -0.00 17 1 0.46 0.08 0.01 -0.06 -0.02 -0.01 -0.16 -0.07 -0.01 18 1 -0.21 0.04 -0.00 -0.04 0.02 -0.00 0.43 -0.31 0.00 19 1 0.07 0.58 0.02 0.00 -0.05 -0.00 0.08 0.62 0.02 20 1 0.25 0.03 0.01 -0.06 -0.01 -0.00 -0.37 -0.16 -0.01 21 1 -0.46 0.25 -0.00 -0.00 0.02 -0.01 0.16 -0.13 -0.00 22 1 -0.03 -0.05 -0.00 0.15 0.06 0.01 -0.12 -0.06 -0.01 23 8 0.01 0.02 0.00 0.00 -0.01 -0.01 -0.01 0.02 -0.00 24 1 0.02 -0.00 -0.01 -0.37 0.10 0.02 -0.12 0.04 0.01 25 1 0.07 -0.00 -0.01 0.48 -0.09 0.03 -0.12 -0.03 0.05 40 41 42 A A A Frequencies -- 1188.4031 1204.6201 1226.6936 Red. masses -- 1.9486 1.1604 1.5281 Frc consts -- 1.6215 0.9921 1.3548 IR Inten -- 53.8498 5.8969 131.1063 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.04 -0.00 -0.00 -0.00 0.00 -0.03 -0.02 2 6 0.04 0.03 0.04 0.00 0.00 0.00 -0.04 0.01 -0.07 3 6 -0.05 -0.00 -0.06 -0.00 -0.00 -0.00 0.06 0.01 0.07 4 8 -0.01 0.00 0.07 -0.00 0.00 0.00 0.03 -0.01 -0.08 5 1 0.03 0.02 -0.33 0.00 0.00 -0.02 -0.03 -0.03 0.55 6 8 0.02 -0.00 -0.02 0.00 -0.00 -0.00 -0.05 0.01 0.05 7 1 -0.13 0.07 -0.07 -0.02 0.00 -0.00 0.43 0.00 -0.00 8 1 -0.05 -0.12 0.03 0.01 -0.00 -0.00 -0.43 0.11 -0.02 9 6 0.19 0.03 0.03 0.01 -0.00 0.00 0.07 0.01 0.04 10 7 -0.03 -0.07 -0.01 0.02 -0.01 0.00 0.00 -0.03 -0.01 11 6 -0.11 0.03 -0.00 -0.05 0.00 -0.00 -0.06 0.01 -0.00 12 6 -0.02 0.00 0.00 0.03 -0.02 0.00 -0.01 0.01 0.00 13 6 0.06 -0.02 0.00 -0.03 -0.04 -0.00 0.02 -0.01 -0.00 14 6 -0.02 -0.03 -0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 15 6 0.02 0.02 0.00 -0.03 0.04 0.00 0.02 0.01 0.00 16 6 -0.01 -0.01 -0.00 0.06 0.02 0.00 -0.01 -0.00 -0.00 17 1 0.17 0.07 0.00 0.52 0.21 0.02 0.06 0.03 0.00 18 1 -0.07 0.10 0.00 -0.35 0.29 0.00 0.05 -0.02 0.00 19 1 -0.07 -0.34 -0.01 -0.00 0.05 0.00 -0.01 0.00 -0.00 20 1 0.44 0.13 0.01 -0.40 -0.18 -0.01 0.08 0.01 0.00 21 1 -0.06 0.03 -0.00 0.40 -0.31 0.00 0.02 -0.02 -0.00 22 1 -0.33 -0.15 -0.01 0.05 -0.00 0.00 -0.07 -0.05 0.00 23 8 -0.02 0.04 -0.00 -0.00 0.00 -0.00 -0.01 0.03 -0.01 24 1 -0.29 0.09 0.03 -0.03 0.00 0.00 -0.46 0.00 0.08 25 1 -0.36 -0.08 0.13 -0.03 -0.00 0.01 0.20 -0.05 -0.00 43 44 45 A A A Frequencies -- 1257.9738 1277.3500 1325.1575 Red. masses -- 2.4316 1.3425 2.1917 Frc consts -- 2.2672 1.2906 2.2676 IR Inten -- 92.8999 10.4849 52.5870 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.00 -0.02 -0.08 -0.04 -0.01 -0.04 0.01 0.05 2 6 -0.00 0.01 0.01 -0.08 -0.00 0.07 -0.05 -0.03 -0.03 3 6 0.00 0.00 -0.00 -0.01 0.05 -0.04 0.01 -0.01 0.03 4 8 0.01 -0.00 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 5 1 -0.00 -0.00 0.06 -0.00 -0.01 0.16 0.00 0.01 -0.15 6 8 -0.01 0.00 0.01 0.00 -0.01 0.01 0.02 -0.01 -0.03 7 1 0.08 0.02 -0.02 0.63 0.14 -0.16 -0.12 -0.08 0.08 8 1 -0.18 -0.04 0.02 0.25 -0.08 0.02 0.47 0.15 -0.09 9 6 0.04 0.02 0.01 0.06 0.01 -0.03 -0.01 -0.02 0.01 10 7 -0.13 -0.02 -0.00 0.01 -0.02 0.00 0.08 -0.03 0.00 11 6 0.25 0.08 0.01 -0.03 0.02 0.00 -0.06 0.19 0.00 12 6 0.09 -0.09 -0.00 -0.00 -0.00 -0.00 0.04 -0.06 -0.00 13 6 -0.10 0.03 -0.00 0.00 -0.01 -0.00 -0.08 -0.07 -0.00 14 6 0.01 0.04 0.00 -0.00 0.00 0.00 0.01 0.08 0.00 15 6 -0.02 -0.07 -0.00 0.01 0.00 0.00 0.09 -0.06 0.00 16 6 0.00 -0.04 -0.00 -0.01 -0.01 -0.00 -0.09 -0.05 -0.00 17 1 -0.21 -0.14 -0.01 0.02 0.00 0.00 -0.09 -0.05 -0.00 18 1 -0.39 0.20 -0.00 0.01 0.01 0.00 -0.14 0.12 0.00 19 1 -0.01 -0.10 -0.00 -0.00 -0.01 -0.00 -0.01 -0.09 -0.00 20 1 -0.23 -0.01 -0.01 0.05 0.01 0.00 0.35 0.09 0.01 21 1 0.02 -0.02 0.00 0.04 -0.04 0.00 0.17 -0.16 -0.00 22 1 -0.68 -0.15 -0.02 -0.09 -0.04 -0.01 -0.03 -0.05 -0.00 23 8 -0.00 0.04 0.00 -0.01 0.02 0.00 -0.00 0.03 -0.00 24 1 -0.04 0.03 0.00 0.62 0.11 -0.13 -0.18 -0.09 0.06 25 1 -0.12 -0.03 0.05 -0.01 -0.07 0.05 0.53 0.09 -0.15 46 47 48 A A A Frequencies -- 1345.1638 1354.5674 1359.3392 Red. masses -- 1.8255 1.9981 1.5544 Frc consts -- 1.9462 2.1601 1.6923 IR Inten -- 74.7060 61.8154 13.3614 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.04 0.05 0.02 0.01 0.00 -0.00 0.00 2 6 -0.12 -0.02 -0.03 0.03 -0.02 0.02 -0.02 0.00 -0.00 3 6 0.02 0.00 0.04 -0.15 0.06 -0.21 0.01 -0.00 0.02 4 8 -0.02 0.01 0.01 0.07 -0.03 0.02 -0.01 0.00 -0.00 5 1 0.00 0.01 -0.19 -0.01 -0.04 0.73 0.00 0.00 -0.08 6 8 0.02 -0.01 -0.03 -0.00 -0.00 0.06 0.00 -0.00 -0.01 7 1 0.07 -0.05 0.05 -0.17 -0.05 0.04 0.06 0.01 -0.01 8 1 0.66 0.17 -0.11 0.48 -0.02 -0.04 0.05 0.02 -0.01 9 6 0.10 0.02 0.02 -0.02 0.00 0.01 0.03 0.02 0.00 10 7 -0.07 -0.00 -0.00 -0.01 0.00 -0.00 -0.03 0.01 -0.00 11 6 0.04 -0.11 -0.00 0.00 -0.00 -0.00 -0.01 -0.04 -0.00 12 6 -0.03 0.03 0.00 0.01 -0.01 0.00 0.11 -0.06 0.00 13 6 0.06 0.05 0.00 -0.01 0.00 -0.00 -0.03 0.00 -0.00 14 6 -0.01 -0.06 -0.00 0.00 0.01 0.00 0.01 0.11 0.00 15 6 -0.06 0.04 -0.00 0.00 -0.00 0.00 0.03 -0.01 0.00 16 6 0.07 0.03 0.00 -0.01 -0.00 -0.00 -0.11 -0.02 -0.00 17 1 -0.00 -0.00 -0.00 0.04 0.02 0.00 0.50 0.23 0.02 18 1 0.06 -0.06 -0.00 0.01 -0.01 -0.00 0.22 -0.15 0.00 19 1 0.00 0.07 0.00 -0.00 -0.03 -0.00 -0.05 -0.34 -0.01 20 1 -0.21 -0.06 -0.01 -0.03 -0.01 -0.00 -0.30 -0.10 -0.01 21 1 -0.05 0.05 0.00 -0.05 0.04 -0.00 -0.44 0.37 0.00 22 1 -0.25 -0.05 -0.00 0.02 0.01 0.00 0.14 0.05 0.01 23 8 -0.01 0.02 -0.00 0.00 -0.01 -0.00 -0.00 -0.02 -0.00 24 1 -0.29 -0.06 0.09 -0.30 -0.05 0.07 -0.02 0.01 0.01 25 1 0.40 0.09 -0.14 -0.04 0.04 -0.03 0.00 0.00 -0.01 49 50 51 A A A Frequencies -- 1394.0618 1468.8576 1472.5569 Red. masses -- 1.6602 1.3194 1.5131 Frc consts -- 1.9010 1.6771 1.9332 IR Inten -- 6.0468 50.2755 82.1886 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.01 0.02 -0.01 -0.05 0.02 0.02 -0.04 0.02 2 6 0.13 -0.02 -0.01 0.00 0.03 -0.02 -0.01 0.03 -0.02 3 6 -0.03 -0.00 -0.04 -0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 5 1 -0.00 -0.01 0.12 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 6 8 -0.01 0.01 0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 7 1 -0.40 -0.09 0.07 0.04 -0.11 0.27 0.07 -0.11 0.30 8 1 -0.31 -0.05 0.04 0.00 -0.30 -0.04 0.00 -0.34 -0.05 9 6 0.09 -0.00 0.00 0.04 0.02 0.01 -0.06 -0.02 0.00 10 7 -0.01 -0.01 0.00 -0.05 -0.00 -0.00 0.06 0.00 0.00 11 6 0.00 -0.02 -0.00 0.00 -0.05 -0.00 0.00 0.07 0.00 12 6 -0.00 -0.00 -0.00 0.04 0.01 0.00 -0.06 -0.02 -0.00 13 6 0.02 0.01 0.00 -0.07 0.01 -0.00 0.09 -0.01 0.00 14 6 -0.00 -0.00 -0.00 -0.01 -0.04 -0.00 0.01 0.06 0.00 15 6 -0.02 0.01 0.00 0.07 -0.03 0.00 -0.09 0.03 -0.00 16 6 0.00 -0.00 0.00 -0.02 0.04 0.00 0.03 -0.05 -0.00 17 1 0.06 0.02 0.00 -0.02 0.04 0.00 0.02 -0.07 -0.00 18 1 0.06 -0.04 0.00 -0.18 0.17 0.00 0.23 -0.22 -0.00 19 1 -0.01 -0.05 -0.00 0.03 0.28 0.01 -0.04 -0.37 -0.01 20 1 -0.09 -0.03 -0.00 0.15 0.10 0.01 -0.20 -0.14 -0.01 21 1 -0.04 0.03 -0.00 -0.03 0.08 0.00 0.05 -0.11 -0.00 22 1 -0.18 -0.05 -0.01 0.22 0.06 -0.00 -0.26 -0.08 -0.02 23 8 -0.01 0.02 -0.00 -0.00 -0.02 -0.00 0.01 0.01 -0.00 24 1 0.35 0.02 -0.08 -0.00 0.53 0.10 -0.02 0.41 0.08 25 1 0.67 0.06 -0.12 -0.05 0.21 -0.47 -0.12 0.16 -0.36 52 53 54 A A A Frequencies -- 1483.9446 1531.1815 1558.2117 Red. masses -- 1.0979 2.1832 2.0370 Frc consts -- 1.4244 3.0158 2.9141 IR Inten -- 19.7737 68.5786 335.9042 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.02 0.00 0.00 0.00 -0.01 0.00 -0.00 2 6 0.02 -0.06 0.03 0.00 -0.00 0.00 -0.00 0.00 0.00 3 6 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 4 8 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 5 1 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 7 1 -0.11 0.20 -0.55 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 8 1 -0.05 0.58 0.09 0.00 0.01 0.00 0.01 0.00 -0.00 9 6 -0.01 0.00 0.00 -0.01 -0.00 0.00 0.10 0.05 0.01 10 7 0.01 -0.00 0.00 -0.03 0.01 -0.00 -0.16 -0.05 -0.01 11 6 0.00 0.01 0.00 0.14 -0.04 0.00 0.06 0.04 0.00 12 6 -0.01 -0.00 -0.00 -0.04 0.10 0.00 -0.08 0.04 -0.00 13 6 0.01 -0.00 0.00 -0.13 -0.08 -0.01 0.02 -0.07 -0.00 14 6 0.00 0.01 0.00 0.10 -0.04 0.00 0.02 0.14 0.00 15 6 -0.01 0.00 -0.00 -0.07 0.12 0.00 -0.05 -0.05 -0.00 16 6 0.00 -0.00 -0.00 -0.10 -0.08 -0.00 0.06 0.01 0.00 17 1 -0.01 -0.01 -0.00 0.48 0.14 0.02 -0.17 -0.09 -0.01 18 1 0.02 -0.02 -0.00 0.38 -0.21 0.00 0.00 -0.11 -0.00 19 1 -0.00 -0.04 -0.00 0.13 0.07 0.01 -0.04 -0.34 -0.01 20 1 -0.02 -0.01 -0.00 0.48 0.16 0.02 -0.00 -0.09 -0.00 21 1 0.00 -0.01 -0.00 0.36 -0.19 0.00 0.22 -0.20 -0.00 22 1 -0.02 -0.01 -0.01 -0.11 -0.01 -0.00 0.78 0.17 0.03 23 8 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.03 -0.00 24 1 -0.01 0.38 0.08 -0.00 0.01 0.00 -0.00 -0.01 -0.00 25 1 -0.07 0.14 -0.34 0.00 0.01 -0.01 0.04 -0.01 0.02 55 56 57 A A A Frequencies -- 1633.6786 1641.3530 1742.8337 Red. masses -- 4.4715 5.3299 8.0268 Frc consts -- 7.0314 8.4600 14.3649 IR Inten -- 48.1933 47.6476 206.4699 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.04 -0.00 2 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 3 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.01 0.01 4 8 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 5 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 6 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.01 7 1 0.01 0.00 -0.00 0.01 -0.00 0.00 -0.05 0.01 0.00 8 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.03 0.01 -0.01 9 6 0.04 0.04 0.00 0.03 -0.03 0.00 -0.08 0.64 0.01 10 7 -0.09 -0.07 -0.00 0.00 -0.01 -0.00 0.06 -0.06 0.00 11 6 0.04 0.31 0.01 -0.19 0.02 -0.00 -0.04 0.01 -0.00 12 6 0.04 -0.18 -0.00 0.26 -0.10 0.00 0.01 0.00 0.00 13 6 0.09 0.15 0.01 -0.28 -0.05 -0.01 -0.02 -0.01 -0.00 14 6 -0.03 -0.27 -0.01 0.14 0.01 0.00 0.01 0.01 0.00 15 6 -0.07 0.18 0.00 -0.27 0.10 -0.00 -0.02 0.01 -0.00 16 6 -0.06 -0.15 -0.01 0.31 0.04 0.01 0.03 0.00 0.00 17 1 0.18 -0.06 0.00 -0.35 -0.23 -0.02 -0.03 -0.03 -0.00 18 1 0.23 -0.04 0.00 0.22 -0.29 -0.00 0.02 -0.03 -0.00 19 1 0.05 0.33 0.01 0.15 -0.07 0.00 0.01 -0.02 -0.00 20 1 -0.21 0.05 -0.00 0.30 0.18 0.01 0.04 0.01 0.00 21 1 -0.19 -0.02 -0.01 -0.23 0.29 0.00 0.09 -0.06 0.00 22 1 0.63 0.11 0.02 0.08 0.01 0.00 -0.54 -0.19 -0.03 23 8 -0.00 -0.02 -0.00 -0.01 0.02 0.00 0.04 -0.39 -0.00 24 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.05 -0.06 -0.02 25 1 0.01 -0.01 0.01 -0.01 0.00 0.00 0.25 -0.06 0.07 58 59 60 A A A Frequencies -- 1805.2232 3031.8570 3062.3543 Red. masses -- 9.2554 1.0595 1.0652 Frc consts -- 17.7709 5.7379 5.8855 IR Inten -- 400.9093 13.7787 9.1013 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.01 -0.06 0.02 0.00 -0.00 0.02 2 6 -0.07 0.02 0.02 -0.00 0.01 -0.00 0.01 -0.07 0.00 3 6 0.52 -0.17 -0.43 0.00 -0.00 0.00 0.00 -0.00 -0.00 4 8 -0.04 0.01 0.04 -0.00 0.00 -0.00 0.00 0.00 -0.00 5 1 0.02 0.03 -0.49 0.00 -0.00 -0.00 -0.00 0.00 0.00 6 8 -0.30 0.09 0.30 -0.00 0.00 -0.00 -0.00 -0.00 0.00 7 1 -0.11 0.00 0.01 0.01 -0.13 -0.06 -0.05 0.80 0.36 8 1 0.24 -0.06 -0.05 0.01 -0.00 0.07 -0.05 0.02 -0.37 9 6 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 10 7 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 11 6 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 12 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 13 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 14 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 15 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 16 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 17 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 18 1 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 1 -0.03 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 23 8 0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 24 1 -0.01 -0.00 0.01 -0.11 0.07 -0.59 -0.06 0.04 -0.28 25 1 0.05 0.01 -0.02 0.02 0.69 0.35 0.00 -0.03 -0.01 61 62 63 A A A Frequencies -- 3069.3151 3122.3775 3146.4465 Red. masses -- 1.0986 1.1010 1.0882 Frc consts -- 6.0978 6.3245 6.3477 IR Inten -- 7.0937 5.8741 11.8569 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.08 -0.00 -0.01 -0.02 0.00 -0.00 -0.00 2 6 0.00 -0.01 0.02 -0.01 -0.02 -0.09 -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 8 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 5 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 6 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.00 0.14 0.07 -0.02 0.39 0.16 0.00 0.00 0.00 8 1 -0.04 0.02 -0.28 0.11 -0.08 0.87 0.00 -0.00 0.00 9 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 10 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 11 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 12 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 13 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 14 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 15 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.02 0.00 16 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.03 -0.08 -0.00 17 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.35 0.88 0.02 18 1 0.00 0.00 0.00 0.00 0.00 -0.00 -0.17 -0.22 -0.01 19 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.07 -0.01 0.00 20 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.04 0.00 21 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 22 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 23 8 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 24 1 0.14 -0.11 0.70 0.02 -0.02 0.14 -0.00 0.00 -0.00 25 1 0.01 0.55 0.26 0.01 0.11 0.05 0.00 0.00 0.00 64 65 66 A A A Frequencies -- 3166.9812 3176.0894 3189.9812 Red. masses -- 1.0870 1.0917 1.0966 Frc consts -- 6.4236 6.4887 6.5747 IR Inten -- 0.1410 18.1390 14.8681 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 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 5 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 6 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 7 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 9 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 10 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 11 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 13 6 0.02 -0.05 -0.00 0.02 -0.05 -0.00 -0.01 0.03 0.00 14 6 -0.05 0.01 -0.00 0.02 0.00 0.00 -0.07 0.01 -0.00 15 6 0.02 0.02 0.00 -0.04 -0.05 -0.00 -0.03 -0.04 -0.00 16 6 -0.01 0.02 0.00 0.01 -0.02 -0.00 0.01 -0.01 -0.00 17 1 0.07 -0.17 -0.00 -0.08 0.18 0.00 -0.04 0.10 0.00 18 1 -0.22 -0.29 -0.01 0.44 0.58 0.03 0.30 0.40 0.02 19 1 0.60 -0.08 0.01 -0.20 0.02 -0.00 0.76 -0.11 0.01 20 1 -0.25 0.63 0.01 -0.23 0.57 0.01 0.14 -0.35 -0.01 21 1 -0.04 -0.05 -0.00 -0.03 -0.04 -0.00 0.03 0.04 0.00 22 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 23 8 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 24 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 25 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 67 68 69 A A A Frequencies -- 3242.7938 3612.8778 3751.9006 Red. masses -- 1.0921 1.0763 1.0643 Frc consts -- 6.7661 8.2777 8.8268 IR Inten -- 5.3371 19.9002 79.8463 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 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.06 0.02 -0.01 5 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.93 -0.35 0.09 6 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 7 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 10 7 -0.00 -0.00 -0.00 0.02 -0.07 -0.00 0.00 0.00 0.00 11 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 12 6 -0.05 -0.07 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 13 6 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 16 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 17 1 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 18 1 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 19 1 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 20 1 -0.04 0.08 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 21 1 0.60 0.79 0.04 -0.00 -0.00 -0.00 -0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.23 0.97 0.02 -0.00 -0.00 0.00 23 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 24 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.01 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 8 and mass 15.99491 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 8 and mass 15.99491 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Molecular mass: 193.07389 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 686.977813 7867.568130 8221.407862 X 0.999996 0.000734 0.002577 Y -0.000701 0.999915 -0.012983 Z -0.002587 0.012981 0.999912 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12608 0.01101 0.01054 Rotational constants (GHZ): 2.62707 0.22939 0.21952 Zero-point vibrational energy 521202.8 (Joules/Mol) 124.57045 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 26.27 42.03 58.72 73.19 108.35 (Kelvin) 156.73 244.39 331.75 369.41 465.69 507.96 599.50 624.34 735.38 763.46 794.96 837.20 877.32 909.93 913.68 1011.03 1019.21 1069.31 1098.19 1145.88 1206.77 1225.28 1285.72 1314.61 1387.73 1397.73 1434.82 1463.47 1476.61 1508.87 1522.92 1599.40 1643.05 1703.01 1709.85 1733.18 1764.94 1809.94 1837.82 1906.61 1935.39 1948.92 1955.79 2005.74 2113.36 2118.68 2135.07 2203.03 2241.92 2350.50 2361.54 2507.55 2597.31 4362.17 4406.04 4416.06 4492.40 4527.03 4556.58 4569.68 4589.67 4665.66 5198.13 5398.15 Zero-point correction= 0.198516 (Hartree/Particle) Thermal correction to Energy= 0.211645 Thermal correction to Enthalpy= 0.212590 Thermal correction to Gibbs Free Energy= 0.155300 Sum of electronic and zero-point Energies= -668.163810 Sum of electronic and thermal Energies= -668.150681 Sum of electronic and thermal Enthalpies= -668.149736 Sum of electronic and thermal Free Energies= -668.207026 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 132.809 48.063 120.577 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.679 Rotational 0.889 2.981 32.163 Vibrational 131.032 42.101 46.734 Vibration 1 0.593 1.986 6.815 Vibration 2 0.593 1.984 5.882 Vibration 3 0.594 1.981 5.219 Vibration 4 0.595 1.977 4.783 Vibration 5 0.599 1.965 4.010 Vibration 6 0.606 1.942 3.288 Vibration 7 0.625 1.880 2.437 Vibration 8 0.652 1.794 1.874 Vibration 9 0.666 1.751 1.684 Vibration 10 0.708 1.628 1.291 Vibration 11 0.729 1.569 1.153 Vibration 12 0.780 1.434 0.903 Vibration 13 0.795 1.396 0.846 Vibration 14 0.866 1.225 0.631 Vibration 15 0.886 1.182 0.586 Vibration 16 0.908 1.134 0.539 Vibration 17 0.939 1.070 0.482 Vibration 18 0.969 1.011 0.433 Q Log10(Q) Ln(Q) Total Bot 0.369107D-71 -71.432847 -164.480210 Total V=0 0.754978D+20 19.877934 45.770635 Vib (Bot) 0.146691D-85 -85.833597 -197.639161 Vib (Bot) 1 0.113454D+02 1.054820 2.428813 Vib (Bot) 2 0.708835D+01 0.850545 1.958453 Vib (Bot) 3 0.506955D+01 0.704969 1.623252 Vib (Bot) 4 0.406328D+01 0.608877 1.401990 Vib (Bot) 5 0.273671D+01 0.437228 1.006755 Vib (Bot) 6 0.188058D+01 0.274293 0.631583 Vib (Bot) 7 0.118647D+01 0.074256 0.170980 Vib (Bot) 8 0.853977D+00 -0.068554 -0.157851 Vib (Bot) 9 0.757691D+00 -0.120508 -0.277480 Vib (Bot) 10 0.579497D+00 -0.236948 -0.545594 Vib (Bot) 11 0.521554D+00 -0.282701 -0.650942 Vib (Bot) 12 0.422475D+00 -0.374199 -0.861626 Vib (Bot) 13 0.400289D+00 -0.397627 -0.915569 Vib (Bot) 14 0.318374D+00 -0.497062 -1.144527 Vib (Bot) 15 0.301216D+00 -0.521121 -1.199926 Vib (Bot) 16 0.283341D+00 -0.547690 -1.261104 Vib (Bot) 17 0.261383D+00 -0.582723 -1.341769 Vib (Bot) 18 0.242418D+00 -0.615436 -1.417093 Vib (V=0) 0.300044D+06 5.477185 12.611684 Vib (V=0) 1 0.118564D+02 1.073954 2.472870 Vib (V=0) 2 0.760596D+01 0.881154 2.028932 Vib (V=0) 3 0.559415D+01 0.747734 1.721721 Vib (V=0) 4 0.459393D+01 0.662184 1.524735 Vib (V=0) 5 0.328201D+01 0.516140 1.188455 Vib (V=0) 6 0.244592D+01 0.388442 0.894421 Vib (V=0) 7 0.178752D+01 0.252251 0.580828 Vib (V=0) 8 0.148958D+01 0.173065 0.398497 Vib (V=0) 9 0.140780D+01 0.148540 0.342026 Vib (V=0) 10 0.126539D+01 0.102223 0.235378 Vib (V=0) 11 0.122251D+01 0.087252 0.200905 Vib (V=0) 12 0.115459D+01 0.062427 0.143743 Vib (V=0) 13 0.114049D+01 0.057093 0.131460 Vib (V=0) 14 0.109276D+01 0.038524 0.088705 Vib (V=0) 15 0.108372D+01 0.034918 0.080401 Vib (V=0) 16 0.107470D+01 0.031288 0.072043 Vib (V=0) 17 0.106420D+01 0.027023 0.062223 Vib (V=0) 18 0.105567D+01 0.023527 0.054173 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.105448D+09 8.023039 18.473730 Rotational 0.238622D+07 6.377710 14.685221 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001660 -0.000000625 0.000001875 2 6 0.000003722 -0.000001538 -0.000000041 3 6 -0.000005081 0.000019532 0.000001392 4 8 0.000002103 -0.000009136 -0.000002311 5 1 -0.000001781 0.000001210 -0.000000294 6 8 0.000001771 -0.000004363 0.000001062 7 1 -0.000000357 -0.000001002 -0.000000415 8 1 0.000001280 -0.000002473 0.000000857 9 6 0.000001745 0.000000390 -0.000001660 10 7 0.000001146 0.000001811 0.000002662 11 6 0.000000931 0.000002620 -0.000013978 12 6 -0.000005837 -0.000001209 0.000003402 13 6 -0.000000158 -0.000003880 0.000012356 14 6 0.000007412 0.000003813 -0.000014550 15 6 -0.000015489 -0.000001774 -0.000006557 16 6 0.000009497 0.000000802 0.000015784 17 1 -0.000001495 -0.000001056 -0.000001186 18 1 0.000001590 -0.000000584 0.000000965 19 1 -0.000000472 0.000000725 0.000001809 20 1 0.000000763 0.000000627 -0.000001137 21 1 0.000000173 -0.000001436 -0.000002421 22 1 -0.000001702 -0.000001094 0.000001012 23 8 0.000000827 -0.000000087 -0.000000706 24 1 0.000001028 -0.000000140 -0.000000556 25 1 0.000000043 -0.000001133 0.000002636 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019532 RMS 0.000005092 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011297 RMS 0.000002529 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 --- 0.00042 0.00079 0.00203 0.00223 0.00581 Eigenvalues --- 0.01293 0.01607 0.01690 0.01892 0.01998 Eigenvalues --- 0.02260 0.02331 0.02408 0.02598 0.02806 Eigenvalues --- 0.02908 0.03423 0.03648 0.04063 0.04204 Eigenvalues --- 0.04523 0.05088 0.07613 0.07799 0.10370 Eigenvalues --- 0.10886 0.11343 0.11822 0.12346 0.12635 Eigenvalues --- 0.12881 0.13363 0.15127 0.17550 0.17946 Eigenvalues --- 0.19138 0.19531 0.19569 0.20428 0.20727 Eigenvalues --- 0.22025 0.23393 0.24554 0.27032 0.28927 Eigenvalues --- 0.30984 0.32765 0.33451 0.33635 0.34161 Eigenvalues --- 0.34278 0.34594 0.35088 0.35484 0.35743 Eigenvalues --- 0.35797 0.36028 0.38273 0.38974 0.40942 Eigenvalues --- 0.41901 0.45732 0.46203 0.46683 0.49925 Eigenvalues --- 0.51162 0.53312 0.80143 0.86617 Angle between quadratic step and forces= 82.39 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00027274 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89466 0.00000 0.00000 -0.00001 -0.00001 2.89465 R2 2.88817 0.00000 0.00000 0.00000 0.00000 2.88817 R3 2.06709 0.00000 0.00000 0.00000 0.00000 2.06709 R4 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06681 R5 2.84836 -0.00000 0.00000 -0.00001 -0.00001 2.84835 R6 2.06494 0.00000 0.00000 0.00001 0.00001 2.06495 R7 2.05758 -0.00000 0.00000 -0.00001 -0.00001 2.05757 R8 2.56741 0.00001 0.00000 0.00004 0.00004 2.56745 R9 2.27580 -0.00000 0.00000 -0.00001 -0.00001 2.27579 R10 1.83318 -0.00000 0.00000 -0.00000 -0.00000 1.83318 R11 2.59232 0.00000 0.00000 0.00000 0.00000 2.59232 R12 2.30033 -0.00000 0.00000 0.00000 0.00000 2.30033 R13 2.66895 0.00001 0.00000 0.00002 0.00002 2.66897 R14 1.90584 -0.00000 0.00000 -0.00000 -0.00000 1.90583 R15 2.64101 0.00001 0.00000 0.00002 0.00002 2.64103 R16 2.64474 -0.00001 0.00000 -0.00003 -0.00003 2.64471 R17 2.62901 -0.00000 0.00000 -0.00002 -0.00002 2.62899 R18 2.03721 -0.00000 0.00000 -0.00000 -0.00000 2.03720 R19 2.62643 0.00001 0.00000 0.00004 0.00004 2.62647 R20 2.04774 -0.00000 0.00000 -0.00000 -0.00000 2.04774 R21 2.62976 -0.00001 0.00000 -0.00003 -0.00003 2.62973 R22 2.04641 -0.00000 0.00000 -0.00000 -0.00000 2.04641 R23 2.62024 0.00001 0.00000 0.00004 0.00004 2.62028 R24 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R25 2.05134 -0.00000 0.00000 -0.00000 -0.00000 2.05134 A1 1.94143 0.00000 0.00000 0.00002 0.00002 1.94145 A2 1.91516 -0.00000 0.00000 0.00001 0.00001 1.91516 A3 1.93014 -0.00000 0.00000 -0.00002 -0.00002 1.93012 A4 1.87154 -0.00000 0.00000 0.00001 0.00001 1.87155 A5 1.93535 -0.00000 0.00000 -0.00000 -0.00000 1.93534 A6 1.86779 0.00000 0.00000 -0.00002 -0.00002 1.86777 A7 1.97790 -0.00000 0.00000 0.00005 0.00005 1.97795 A8 1.89239 -0.00000 0.00000 0.00000 0.00000 1.89240 A9 1.93999 0.00000 0.00000 0.00002 0.00002 1.94002 A10 1.89533 0.00000 0.00000 -0.00004 -0.00004 1.89529 A11 1.87451 -0.00000 0.00000 -0.00000 -0.00000 1.87450 A12 1.88103 0.00000 0.00000 -0.00004 -0.00004 1.88099 A13 1.95919 -0.00001 0.00000 -0.00003 -0.00003 1.95916 A14 2.19329 0.00001 0.00000 0.00004 0.00004 2.19333 A15 2.13065 -0.00000 0.00000 -0.00001 -0.00001 2.13064 A16 1.86305 -0.00000 0.00000 -0.00002 -0.00002 1.86303 A17 1.98761 0.00000 0.00000 0.00001 0.00001 1.98762 A18 2.12693 -0.00000 0.00000 -0.00000 -0.00000 2.12693 A19 2.16826 -0.00000 0.00000 -0.00000 -0.00000 2.16826 A20 2.25992 0.00000 0.00000 0.00002 0.00002 2.25994 A21 2.02091 -0.00000 0.00000 -0.00001 -0.00001 2.02090 A22 2.00202 -0.00000 0.00000 -0.00001 -0.00001 2.00201 A23 2.15500 0.00000 0.00000 -0.00001 -0.00001 2.15499 A24 2.04321 -0.00000 0.00000 0.00000 0.00000 2.04321 A25 2.08498 0.00000 0.00000 0.00001 0.00001 2.08498 A26 2.08225 -0.00000 0.00000 -0.00001 -0.00001 2.08224 A27 2.08879 0.00000 0.00000 0.00000 0.00000 2.08879 A28 2.11215 -0.00000 0.00000 0.00000 0.00000 2.11215 A29 2.11737 0.00000 0.00000 0.00000 0.00000 2.11737 A30 2.07315 0.00000 0.00000 0.00001 0.00001 2.07317 A31 2.09266 -0.00000 0.00000 -0.00001 -0.00001 2.09265 A32 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A33 2.10261 -0.00000 0.00000 -0.00002 -0.00002 2.10259 A34 2.10055 0.00000 0.00000 0.00002 0.00002 2.10057 A35 2.09800 -0.00000 0.00000 -0.00000 -0.00000 2.09799 A36 2.09994 0.00000 0.00000 0.00002 0.00002 2.09996 A37 2.08525 -0.00000 0.00000 -0.00002 -0.00002 2.08523 A38 2.10376 0.00000 0.00000 0.00000 0.00000 2.10376 A39 2.08919 0.00000 0.00000 0.00002 0.00002 2.08921 A40 2.09023 -0.00000 0.00000 -0.00002 -0.00002 2.09021 D1 3.01241 0.00000 0.00000 0.00008 0.00008 3.01249 D2 0.90682 0.00000 0.00000 0.00010 0.00010 0.90691 D3 -1.15774 0.00000 0.00000 0.00013 0.00013 -1.15761 D4 0.94437 -0.00000 0.00000 0.00005 0.00005 0.94442 D5 -1.16122 -0.00000 0.00000 0.00007 0.00007 -1.16115 D6 3.05741 -0.00000 0.00000 0.00009 0.00009 3.05751 D7 -1.11213 0.00000 0.00000 0.00008 0.00008 -1.11205 D8 3.06546 0.00000 0.00000 0.00009 0.00009 3.06556 D9 1.00091 0.00000 0.00000 0.00012 0.00012 1.00103 D10 2.64018 -0.00000 0.00000 0.00015 0.00015 2.64033 D11 -0.52986 -0.00000 0.00000 0.00016 0.00016 -0.52971 D12 -1.54892 0.00000 0.00000 0.00018 0.00018 -1.54875 D13 1.56422 0.00000 0.00000 0.00018 0.00018 1.56440 D14 0.48450 0.00000 0.00000 0.00016 0.00016 0.48466 D15 -2.68554 0.00000 0.00000 0.00017 0.00017 -2.68537 D16 -0.97720 0.00000 0.00000 0.00048 0.00048 -0.97672 D17 2.17568 0.00000 0.00000 0.00054 0.00054 2.17622 D18 1.12673 -0.00000 0.00000 0.00049 0.00049 1.12722 D19 -2.00357 0.00000 0.00000 0.00055 0.00055 -2.00302 D20 -3.12674 -0.00000 0.00000 0.00042 0.00042 -3.12632 D21 0.02614 0.00000 0.00000 0.00049 0.00049 0.02663 D22 -3.12328 0.00000 0.00000 0.00008 0.00008 -3.12320 D23 0.00749 -0.00000 0.00000 0.00002 0.00002 0.00751 D24 3.06819 0.00000 0.00000 -0.00000 -0.00000 3.06819 D25 -0.04408 0.00000 0.00000 0.00008 0.00008 -0.04401 D26 -0.04418 0.00000 0.00000 -0.00001 -0.00001 -0.04419 D27 3.12673 0.00000 0.00000 0.00007 0.00007 3.12680 D28 0.02085 0.00000 0.00000 0.00015 0.00015 0.02100 D29 -3.12121 0.00000 0.00000 0.00013 0.00013 -3.12109 D30 3.13338 0.00000 0.00000 0.00007 0.00007 3.13346 D31 -0.00868 -0.00000 0.00000 0.00005 0.00005 -0.00863 D32 -3.14146 -0.00000 0.00000 -0.00005 -0.00005 -3.14151 D33 0.00168 -0.00000 0.00000 -0.00007 -0.00007 0.00161 D34 0.00062 -0.00000 0.00000 -0.00003 -0.00003 0.00059 D35 -3.13943 -0.00000 0.00000 -0.00005 -0.00005 -3.13948 D36 -3.14153 0.00000 0.00000 0.00004 0.00004 -3.14149 D37 0.00035 0.00000 0.00000 0.00007 0.00007 0.00042 D38 -0.00039 0.00000 0.00000 0.00002 0.00002 -0.00037 D39 3.14149 0.00000 0.00000 0.00005 0.00005 3.14154 D40 -0.00040 0.00000 0.00000 0.00001 0.00001 -0.00039 D41 -3.14140 0.00000 0.00000 0.00002 0.00002 -3.14138 D42 3.13963 0.00000 0.00000 0.00003 0.00003 3.13966 D43 -0.00137 0.00000 0.00000 0.00005 0.00005 -0.00132 D44 -0.00005 0.00000 0.00000 0.00002 0.00002 -0.00004 D45 -3.14111 0.00000 0.00000 0.00003 0.00003 -3.14108 D46 3.14094 -0.00000 0.00000 0.00000 0.00000 3.14094 D47 -0.00012 0.00000 0.00000 0.00002 0.00002 -0.00010 D48 0.00029 -0.00000 0.00000 -0.00002 -0.00002 0.00027 D49 -3.14141 -0.00000 0.00000 -0.00004 -0.00004 -3.14145 D50 3.14135 -0.00000 0.00000 -0.00004 -0.00004 3.14131 D51 -0.00035 -0.00000 0.00000 -0.00005 -0.00005 -0.00040 D52 -0.00007 0.00000 0.00000 0.00001 0.00001 -0.00006 D53 3.14124 -0.00000 0.00000 -0.00002 -0.00002 3.14122 D54 -3.14156 0.00000 0.00000 0.00002 0.00002 -3.14154 D55 -0.00025 -0.00000 0.00000 -0.00001 -0.00001 -0.00026 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001238 0.001800 YES RMS Displacement 0.000273 0.001200 YES Predicted change in Energy=-2.490219D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5318 -DE/DX = 0.0 ! ! R2 R(1,9) 1.5284 -DE/DX = 0.0 ! ! R3 R(1,24) 1.0939 -DE/DX = 0.0 ! ! R4 R(1,25) 1.0937 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5073 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0927 -DE/DX = 0.0 ! ! R7 R(2,8) 1.0888 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3586 -DE/DX = 0.0 ! ! R9 R(3,6) 1.2043 -DE/DX = 0.0 ! ! R10 R(4,5) 0.9701 -DE/DX = 0.0 ! ! R11 R(9,10) 1.3718 -DE/DX = 0.0 ! ! R12 R(9,23) 1.2173 -DE/DX = 0.0 ! ! R13 R(10,11) 1.4123 -DE/DX = 0.0 ! ! R14 R(10,22) 1.0085 -DE/DX = 0.0 ! ! R15 R(11,12) 1.3976 -DE/DX = 0.0 ! ! R16 R(11,16) 1.3995 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3912 -DE/DX = 0.0 ! ! R18 R(12,21) 1.078 -DE/DX = 0.0 ! ! R19 R(13,14) 1.3898 -DE/DX = 0.0 ! ! R20 R(13,20) 1.0836 -DE/DX = 0.0 ! ! R21 R(14,15) 1.3916 -DE/DX = 0.0 ! ! R22 R(14,19) 1.0829 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3866 -DE/DX = 0.0 ! ! R24 R(15,18) 1.0834 -DE/DX = 0.0 ! ! R25 R(16,17) 1.0855 -DE/DX = 0.0 ! ! A1 A(2,1,9) 111.2357 -DE/DX = 0.0 ! ! A2 A(2,1,24) 109.7303 -DE/DX = 0.0 ! ! A3 A(2,1,25) 110.5887 -DE/DX = 0.0 ! ! A4 A(9,1,24) 107.2313 -DE/DX = 0.0 ! ! A5 A(9,1,25) 110.8872 -DE/DX = 0.0 ! ! A6 A(24,1,25) 107.0162 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.3256 -DE/DX = 0.0 ! ! A8 A(1,2,7) 108.4262 -DE/DX = 0.0 ! ! A9 A(1,2,8) 111.1534 -DE/DX = 0.0 ! ! A10 A(3,2,7) 108.5941 -DE/DX = 0.0 ! ! A11 A(3,2,8) 107.4013 -DE/DX = 0.0 ! ! A12 A(7,2,8) 107.7749 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.2533 -DE/DX = 0.0 ! ! A14 A(2,3,6) 125.6662 -DE/DX = 0.0 ! ! A15 A(4,3,6) 122.0773 -DE/DX = 0.0 ! ! A16 A(3,4,5) 106.7447 -DE/DX = 0.0 ! ! A17 A(1,9,10) 113.8818 -DE/DX = 0.0 ! ! A18 A(1,9,23) 121.8641 -DE/DX = 0.0 ! ! A19 A(10,9,23) 124.2323 -DE/DX = 0.0 ! ! A20 A(9,10,11) 129.4839 -DE/DX = 0.0 ! ! A21 A(9,10,22) 115.7898 -DE/DX = 0.0 ! ! A22 A(11,10,22) 114.7075 -DE/DX = 0.0 ! ! A23 A(10,11,12) 123.4725 -DE/DX = 0.0 ! ! A24 A(10,11,16) 117.0672 -DE/DX = 0.0 ! ! A25 A(12,11,16) 119.4603 -DE/DX = 0.0 ! ! A26 A(11,12,13) 119.3041 -DE/DX = 0.0 ! ! A27 A(11,12,21) 119.6786 -DE/DX = 0.0 ! ! A28 A(13,12,21) 121.0172 -DE/DX = 0.0 ! ! A29 A(12,13,14) 121.3162 -DE/DX = 0.0 ! ! A30 A(12,13,20) 118.783 -DE/DX = 0.0 ! ! A31 A(14,13,20) 119.9009 -DE/DX = 0.0 ! ! A32 A(13,14,15) 119.1765 -DE/DX = 0.0 ! ! A33 A(13,14,19) 120.4707 -DE/DX = 0.0 ! ! A34 A(15,14,19) 120.3528 -DE/DX = 0.0 ! ! A35 A(14,15,16) 120.2063 -DE/DX = 0.0 ! ! A36 A(14,15,18) 120.3177 -DE/DX = 0.0 ! ! A37 A(16,15,18) 119.4761 -DE/DX = 0.0 ! ! A38 A(11,16,15) 120.5367 -DE/DX = 0.0 ! ! A39 A(11,16,17) 119.7017 -DE/DX = 0.0 ! ! A40 A(15,16,17) 119.7616 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) 172.5983 -DE/DX = 0.0 ! ! D2 D(9,1,2,7) 51.9567 -DE/DX = 0.0 ! ! D3 D(9,1,2,8) -66.3335 -DE/DX = 0.0 ! ! D4 D(24,1,2,3) 54.1087 -DE/DX = 0.0 ! ! D5 D(24,1,2,7) -66.533 -DE/DX = 0.0 ! ! D6 D(24,1,2,8) 175.1768 -DE/DX = 0.0 ! ! D7 D(25,1,2,3) -63.7203 -DE/DX = 0.0 ! ! D8 D(25,1,2,7) 175.6381 -DE/DX = 0.0 ! ! D9 D(25,1,2,8) 57.3479 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) 151.2712 -DE/DX = 0.0 ! ! D11 D(2,1,9,23) -30.3589 -DE/DX = 0.0 ! ! D12 D(24,1,9,10) -88.7467 -DE/DX = 0.0 ! ! D13 D(24,1,9,23) 89.6232 -DE/DX = 0.0 ! ! D14 D(25,1,9,10) 27.7599 -DE/DX = 0.0 ! ! D15 D(25,1,9,23) -153.8701 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -55.9896 -DE/DX = 0.0 ! ! D17 D(1,2,3,6) 124.6573 -DE/DX = 0.0 ! ! D18 D(7,2,3,4) 64.5569 -DE/DX = 0.0 ! ! D19 D(7,2,3,6) -114.7962 -DE/DX = 0.0 ! ! D20 D(8,2,3,4) -179.1492 -DE/DX = 0.0 ! ! D21 D(8,2,3,6) 1.4977 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -178.9507 -DE/DX = 0.0 ! ! D23 D(6,3,4,5) 0.429 -DE/DX = 0.0 ! ! D24 D(1,9,10,11) 175.7943 -DE/DX = 0.0 ! ! D25 D(1,9,10,22) -2.5258 -DE/DX = 0.0 ! ! D26 D(23,9,10,11) -2.5312 -DE/DX = 0.0 ! ! D27 D(23,9,10,22) 179.1487 -DE/DX = 0.0 ! ! D28 D(9,10,11,12) 1.1946 -DE/DX = 0.0 ! ! D29 D(9,10,11,16) -178.8323 -DE/DX = 0.0 ! ! D30 D(22,10,11,12) 179.5296 -DE/DX = 0.0 ! ! D31 D(22,10,11,16) -0.4973 -DE/DX = 0.0 ! ! D32 D(10,11,12,13) -179.9922 -DE/DX = 0.0 ! ! D33 D(10,11,12,21) 0.0962 -DE/DX = 0.0 ! ! D34 D(16,11,12,13) 0.0353 -DE/DX = 0.0 ! ! D35 D(16,11,12,21) -179.8762 -DE/DX = 0.0 ! ! D36 D(10,11,16,15) -179.9965 -DE/DX = 0.0 ! ! D37 D(10,11,16,17) 0.0199 -DE/DX = 0.0 ! ! D38 D(12,11,16,15) -0.0223 -DE/DX = 0.0 ! ! D39 D(12,11,16,17) 179.9941 -DE/DX = 0.0 ! ! D40 D(11,12,13,14) -0.023 -DE/DX = 0.0 ! ! D41 D(11,12,13,20) -179.9889 -DE/DX = 0.0 ! ! D42 D(21,12,13,14) 179.8874 -DE/DX = 0.0 ! ! D43 D(21,12,13,20) -0.0785 -DE/DX = 0.0 ! ! D44 D(12,13,14,15) -0.0031 -DE/DX = 0.0 ! ! D45 D(12,13,14,19) -179.9725 -DE/DX = 0.0 ! ! D46 D(20,13,14,15) 179.9624 -DE/DX = 0.0 ! ! D47 D(20,13,14,19) -0.007 -DE/DX = 0.0 ! ! D48 D(13,14,15,16) 0.0166 -DE/DX = 0.0 ! ! D49 D(13,14,15,18) -179.9893 -DE/DX = 0.0 ! ! D50 D(19,14,15,16) 179.9861 -DE/DX = 0.0 ! ! D51 D(19,14,15,18) -0.0199 -DE/DX = 0.0 ! ! D52 D(14,15,16,11) -0.004 -DE/DX = 0.0 ! ! D53 D(14,15,16,17) 179.9797 -DE/DX = 0.0 ! ! D54 D(18,15,16,11) -179.998 -DE/DX = 0.0 ! ! D55 D(18,15,16,17) -0.0144 -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 0.139867D+01 0.355508D+01 0.118585D+02 x 0.618223D+00 0.157137D+01 0.524151D+01 y -0.165208D+00 -0.419917D+00 -0.140069D+01 z -0.124370D+01 -0.316118D+01 -0.105446D+02 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 0.140859D+03 0.208732D+02 0.232246D+02 aniso 0.976164D+02 0.144653D+02 0.160948D+02 xx 0.157746D+03 0.233756D+02 0.260089D+02 yx 0.100978D+02 0.149634D+01 0.166491D+01 yy 0.955684D+02 0.141618D+02 0.157571D+02 zx 0.385146D+02 0.570728D+01 0.635021D+01 zy -0.439896D+01 -0.651859D+00 -0.725291D+00 zz 0.169264D+03 0.250823D+02 0.279078D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.06706137 0.37911637 0.08497827 6 1.27865122 0.02733008 -2.52027269 6 4.12493851 0.11892316 -2.46206079 8 5.00662800 2.29203280 -1.41715146 1 6.83654350 2.20606255 -1.48472567 8 5.52093693 -1.49586144 -3.25130704 1 0.59693126 1.52725789 -3.76504257 1 0.73788613 -1.77462754 -3.35343589 6 -2.80409183 0.61576128 -0.11990874 7 -4.07852646 -0.22337454 1.97575306 6 -6.69200658 -0.15566330 2.51280954 6 -8.49735728 0.80986079 0.84445577 6 -11.03200568 0.79611679 1.54234811 6 -11.80348820 -0.15909997 3.86409638 6 -9.99921492 -1.11947992 5.51875928 6 -7.46538919 -1.11880281 4.85137532 1 -6.06939596 -1.87074190 6.15283788 1 -10.56178846 -1.87301468 7.33737147 1 -13.78365796 -0.15780599 4.38056274 1 -12.41834397 1.54833514 0.23640555 1 -7.90942394 1.54994521 -0.96021155 1 -2.99908151 -0.96045014 3.36274205 8 -3.81826190 1.52841372 -1.97194927 1 0.76499386 2.12217783 0.94954680 1 0.59043426 -1.17294548 1.34549874 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.139867D+01 0.355508D+01 0.118585D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.139867D+01 0.355508D+01 0.118585D+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 0.140859D+03 0.208732D+02 0.232246D+02 aniso 0.976164D+02 0.144653D+02 0.160948D+02 xx 0.190868D+03 0.282838D+02 0.314700D+02 yx -0.116351D+01 -0.172415D+00 -0.191837D+00 yy 0.979781D+02 0.145189D+02 0.161544D+02 zx -0.281130D+02 -0.416592D+01 -0.463521D+01 zy -0.137612D+02 -0.203920D+01 -0.226891D+01 zz 0.133732D+03 0.198170D+02 0.220494D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C10H11N1O3\BESSELMAN\09 -Mar-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 311+G(2d,p) Freq\\C10H11O3N 4-oxo-4-(phenylamino)butanoic acid\\0,1\C, 0.0461496633,-0.2034690375,-0.0006037891\C,0.0167697322,0.1618731062,1 .4866860374\C,1.3794756486,0.1517475471,2.1307649402\O,2.0104202027,-1 .0421384355,1.9811451089\H,2.8640808093,-0.9659965579,2.4355845778\O,1 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00000264\\\@ The archive entry for this job was punched. Not by the face shall a man be known, but by the mask. -- Karen Blixen Job cpu time: 0 days 1 hours 43 minutes 59.8 seconds. Elapsed time: 0 days 1 hours 44 minutes 12.5 seconds. File lengths (MBytes): RWF= 414 Int= 0 D2E= 0 Chk= 17 Scr= 1 Normal termination of Gaussian 16 at Sat Mar 9 19:26:55 2024.