Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/495808/Gau-2034.inp" -scrdir="/scratch/webmo-13362/495808/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2035. 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 30-Jun-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. --------------------------------------- #N B3LYP/6-31G(d) NMR Geom=Connectivity --------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,74=-5/1,2,3,8; 4//1; 5/5=2,38=5/2; 8/6=1,10=90,11=11/1; 10/13=100,45=16/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/9=1/99; ------------------------------------------ C14H15O5N3 Biginelli product B conformer 1 ------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C N 1 B1 C 2 B2 1 A1 N 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 C 6 B6 1 A5 2 D4 0 O 7 B7 6 A6 1 D5 0 O 7 B8 6 A7 1 D6 0 C 9 B9 7 A8 6 D7 0 C 10 B10 9 A9 7 D8 0 H 11 B11 10 A10 9 D9 0 H 11 B12 10 A11 9 D10 0 H 11 B13 10 A12 9 D11 0 H 10 B14 9 A13 7 D12 0 H 10 B15 9 A14 7 D13 0 C 5 B16 6 A15 1 D14 0 H 17 B17 5 A16 6 D15 0 H 17 B18 5 A17 6 D16 0 H 17 B19 5 A18 6 D17 0 H 4 B20 5 A19 6 D18 0 O 3 B21 2 A20 1 D19 0 H 2 B22 3 A21 4 D20 0 H 1 B23 2 A22 3 D21 0 C 1 B24 2 A23 3 D22 0 C 25 B25 1 A24 2 D23 0 C 26 B26 25 A25 1 D24 0 C 27 B27 26 A26 25 D25 0 C 28 B28 27 A27 26 D26 0 C 25 B29 1 A28 2 D27 0 H 30 B30 25 A29 1 D28 0 H 29 B31 30 A30 25 D29 0 H 28 B32 29 A31 30 D30 0 N 27 B33 28 A32 29 D31 0 O 34 B34 27 A33 28 D32 0 O 34 B35 27 A34 28 D33 0 H 26 B36 25 A35 1 D34 0 Variables: B1 1.46369 B2 1.36479 B3 1.40392 B4 1.38297 B5 1.52666 B6 1.4668 B7 1.22356 B8 1.35665 B9 1.44639 B10 1.51721 B11 1.09538 B12 1.09493 B13 1.09492 B14 1.0945 B15 1.09446 B16 1.50861 B17 1.09396 B18 1.09064 B19 1.09458 B20 1.01065 B21 1.22011 B22 1.01168 B23 1.0936 B24 1.53597 B25 1.39784 B26 1.39212 B27 1.39392 B28 1.39195 B29 1.40148 B30 1.08512 B31 1.08596 B32 1.08275 B33 1.47308 B34 1.23102 B35 1.23088 B36 1.08307 A1 125.37302 A2 113.57043 A3 125.15557 A4 109.56353 A5 113.79928 A6 122.98844 A7 114.99248 A8 115.52542 A9 107.54414 A10 109.71681 A11 111.08389 A12 111.07354 A13 108.79873 A14 108.816 A15 127.17253 A16 110.82619 A17 111.19557 A18 110.44283 A19 119.76296 A20 125.19195 A21 113.59744 A22 107.49617 A23 112.65409 A24 121.08755 A25 119.24162 A26 122.45592 A27 118.03491 A28 120.04371 A29 119.00901 A30 119.86644 A31 122.23356 A32 118.83367 A33 117.66627 A34 117.79376 A35 121.98637 D1 -15.22394 D2 -9.91347 D3 30.92887 D4 155.32556 D5 -2.63263 D6 178.11914 D7 179.55145 D8 179.69147 D9 179.86748 D10 -60.52994 D11 60.25316 D12 -58.74883 D13 58.10011 D14 -175.96692 D15 -67.66638 D16 51.14731 D17 172.12491 D18 178.57003 D19 166.65595 D20 -175.07016 D21 147.41907 D22 -94.76248 D23 44.151 D24 179.19315 D25 0.2964 D26 -0.31053 D27 -136.56904 D28 -0.61719 D29 -179.83015 D30 -179.82256 D31 179.65057 D32 1.22036 D33 -178.57748 D34 -1.10151 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.463691 3 6 0 1.112854 0.000000 2.253766 4 7 0 2.289392 -0.337901 1.566328 5 6 0 2.343489 -0.834350 0.276666 6 6 0 1.233979 -0.739366 -0.511206 7 6 0 1.074150 -1.296735 -1.858534 8 8 0 0.030245 -1.219169 -2.492051 9 8 0 2.170428 -1.924722 -2.352803 10 6 0 2.022295 -2.487609 -3.676914 11 6 0 3.344055 -3.132115 -4.050386 12 1 0 3.270507 -3.573541 -5.050180 13 1 0 4.153016 -2.394317 -4.060740 14 1 0 3.608435 -3.925950 -3.344148 15 1 0 1.201751 -3.211793 -3.662532 16 1 0 1.743967 -1.688530 -4.371065 17 6 0 3.672202 -1.447418 -0.090186 18 1 0 3.578953 -2.529815 -0.218512 19 1 0 4.044481 -1.046371 -1.033622 20 1 0 4.411834 -1.253893 0.693135 21 1 0 3.095909 -0.420116 2.169808 22 8 0 1.124582 0.230129 3.451917 23 1 0 -0.834048 0.319418 1.938905 24 1 0 -0.878871 -0.561650 -0.328782 25 6 0 -0.117685 1.412567 -0.591603 26 6 0 0.630494 2.475260 -0.076960 27 6 0 0.506449 3.736303 -0.653488 28 6 0 -0.344879 3.986931 -1.728398 29 6 0 -1.087005 2.924667 -2.236704 30 6 0 -0.974431 1.650448 -1.674903 31 1 0 -1.540014 0.822702 -2.090149 32 1 0 -1.758627 3.089075 -3.074078 33 1 0 -0.411278 4.986573 -2.139066 34 7 0 1.305960 4.846145 -0.106669 35 8 0 1.164767 5.957703 -0.616478 36 8 0 2.071116 4.597733 0.824943 37 1 0 1.303133 2.349771 0.762594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.463691 0.000000 3 C 2.513544 1.364794 0.000000 4 N 2.794437 2.316468 1.403919 0.000000 5 C 2.502923 2.756285 2.473768 1.382974 0.000000 6 C 1.526662 2.443272 2.864682 2.364576 1.364103 7 C 2.507881 3.724580 4.312080 3.758439 2.526679 8 O 2.774456 4.139466 5.018087 4.727665 3.628357 9 O 3.735103 4.793843 5.103283 4.229863 2.851836 10 C 4.878276 6.058357 6.495248 5.673110 4.297352 11 C 6.115430 7.169233 7.384494 6.361402 5.000424 12 H 6.997909 8.117692 8.412686 7.430352 6.061173 13 H 6.282508 7.314344 7.405966 6.274220 4.951866 14 H 6.294220 7.179777 7.278574 6.223082 4.926294 15 H 5.017366 6.167494 6.732467 6.064916 4.740579 16 H 4.999876 6.319567 6.865699 6.113454 4.763450 17 C 3.948192 4.242007 3.760239 2.426362 1.508613 18 H 4.388236 4.694536 4.312049 3.106945 2.155499 19 H 4.303614 4.867164 4.527278 3.215900 2.157587 20 H 4.638638 4.650837 3.858897 2.471087 2.151166 21 H 3.803842 3.203085 2.028806 1.010652 2.078873 22 O 3.637771 2.295798 1.220108 2.287987 3.563856 23 H 2.134717 1.011678 1.997897 3.213527 3.767089 24 H 1.093601 2.073843 3.309377 3.698567 3.290067 25 C 1.535965 2.496683 3.406713 3.676251 3.443821 26 C 2.555457 2.982958 3.433929 3.655983 3.743383 27 C 3.826682 4.324222 4.772820 4.970473 5.013060 28 C 4.359119 5.118983 5.820501 6.041421 5.873019 29 C 3.839024 4.840266 5.792873 6.042141 5.675873 30 C 2.545348 3.677535 4.745016 5.011153 4.581641 31 H 2.723454 3.959578 5.155981 5.420440 4.840375 32 H 4.699480 5.764243 6.795124 7.047268 6.591517 33 H 5.441568 6.165624 6.818054 7.026634 6.878055 34 N 5.020162 5.258962 5.393892 5.535376 5.787178 35 O 6.101717 6.417009 6.613261 6.757518 6.951192 36 O 5.109716 5.082978 4.909068 4.995776 5.466472 37 H 2.793050 2.776890 2.789485 2.973597 3.384833 6 7 8 9 10 6 C 0.000000 7 C 1.466800 0.000000 8 O 2.367052 1.223559 0.000000 9 O 2.381908 1.356649 2.257782 0.000000 10 C 3.701285 2.371427 2.642178 1.446395 0.000000 11 C 4.764816 3.650384 4.131478 2.391023 1.517208 12 H 5.725582 4.493821 4.752514 3.347331 2.150149 13 H 4.884551 3.941296 4.564975 2.658613 2.167025 14 H 4.880361 3.942387 4.566856 2.656227 2.166887 15 H 4.005596 2.634035 2.590947 2.076121 1.094505 16 H 4.007432 2.629633 2.586085 2.076304 1.094458 17 C 2.573622 3.146369 4.368627 2.757277 4.082745 18 H 2.964841 3.237932 4.413627 2.627789 3.792824 19 H 2.875081 3.092900 4.274455 2.454345 3.626762 20 H 3.437141 4.201546 5.417097 3.840787 5.131207 21 H 3.279716 4.591679 5.636463 4.855343 6.293754 22 O 4.081449 5.525826 6.215207 6.279486 7.681942 23 H 3.376507 4.546835 4.769446 5.699280 6.897501 24 H 2.128144 2.587428 2.436915 3.905490 4.830742 25 C 2.542494 3.219612 3.249557 4.413025 5.413874 26 C 3.299482 4.195090 4.454410 5.187552 6.287038 27 C 4.536646 5.206332 5.306957 6.140334 7.083500 28 C 5.129545 5.472450 5.275165 6.454788 7.163790 29 C 4.667917 4.757503 4.299399 5.843024 6.405832 30 C 3.455789 3.593924 3.148302 4.809525 5.487434 31 H 3.553611 3.373353 2.607005 4.624360 5.115273 32 H 5.493720 5.360737 4.701041 6.410606 6.764480 33 H 6.176016 6.462596 6.231435 7.380846 8.009410 34 N 5.600604 6.392006 6.641200 7.185893 8.188024 35 O 6.698254 7.360556 7.504160 8.133806 9.023575 36 O 5.565133 6.552842 7.000282 7.256056 8.394711 37 H 3.342172 4.496638 4.995027 5.359961 6.605049 11 12 13 14 15 11 C 0.000000 12 H 1.095378 0.000000 13 H 1.094929 1.774368 0.000000 14 H 1.094917 1.774523 1.776506 0.000000 15 H 2.178588 2.517176 3.088171 2.530516 0.000000 16 H 2.178774 2.518886 2.529417 3.088179 1.765318 17 C 4.316141 5.411404 4.110121 4.090899 4.688049 18 H 3.886027 4.952729 3.887239 3.423399 4.239984 19 H 3.733871 4.808156 3.315446 3.717612 4.436365 20 H 5.212376 6.298338 4.895598 4.907646 5.754115 21 H 6.790238 7.880533 6.620776 6.554179 6.737766 22 O 8.515592 9.558167 8.514643 8.344400 7.903681 23 H 8.077204 8.991652 8.260199 8.103668 6.927483 24 H 6.187951 6.969966 6.527332 6.367642 4.739846 25 C 6.678396 7.498002 6.690752 7.068256 5.705807 26 C 7.388788 8.263811 7.210509 7.779340 6.747239 27 C 8.171052 8.966869 7.905145 8.693221 7.603541 28 C 8.347495 9.014765 8.148080 8.991831 7.612790 29 C 7.720644 8.314461 7.686125 8.378815 6.702801 30 C 6.867689 7.530076 6.952917 7.408458 5.685757 31 H 6.583102 7.157502 6.829570 7.115387 5.125116 32 H 8.105168 8.578323 8.123337 8.836790 6.986491 33 H 9.147063 9.762462 8.888371 9.851059 8.493292 34 N 9.130135 9.959360 8.727239 9.629762 8.808257 35 O 9.958203 10.720842 9.515714 10.540317 9.662270 36 O 9.227121 10.135350 8.780260 9.612379 9.048863 37 H 7.575039 8.529040 7.341168 7.846299 7.107954 16 17 18 19 20 16 H 0.000000 17 C 4.701292 0.000000 18 H 4.617210 1.093958 0.000000 19 H 4.104054 1.090643 1.755485 0.000000 20 H 5.740430 1.094577 1.775603 1.777555 0.000000 21 H 6.798503 2.548536 3.223078 3.399110 2.146487 22 O 8.078610 4.674508 5.207041 5.502302 4.540840 23 H 7.105894 5.248353 5.678657 5.873784 5.616629 24 H 4.948655 4.642605 4.874221 4.997114 5.432778 25 C 5.231337 4.774325 5.417260 4.854419 5.410832 26 C 6.084102 4.963826 5.810699 4.997238 5.366391 27 C 6.691834 6.100022 6.992405 5.961220 6.478231 28 C 6.599835 6.953620 7.755269 6.714411 7.480399 29 C 5.818203 6.809752 7.456249 6.599144 7.502103 30 C 5.080133 5.805110 6.350510 5.733546 6.561604 31 H 4.721588 6.026648 6.398923 5.982998 6.890821 32 H 6.064309 7.679667 8.259294 7.412249 8.433733 33 H 7.360971 7.891068 8.723907 7.581042 8.380166 34 N 7.815299 6.723713 7.719054 6.563572 6.891778 35 O 8.537990 7.835817 8.833155 7.584445 8.016585 36 O 8.162268 6.320189 7.359640 6.261337 6.303797 37 H 6.546500 4.556135 5.472868 4.719656 4.759752 21 22 23 24 25 21 H 0.000000 22 O 2.439827 0.000000 23 H 4.005595 2.476572 0.000000 24 H 4.697006 4.351371 2.433247 0.000000 25 C 4.616417 4.392202 2.848090 2.132137 0.000000 26 C 4.416949 4.211616 3.294883 3.400650 1.397836 27 C 5.652621 5.434123 4.493611 4.527355 2.406891 28 C 6.815944 6.565709 5.209515 4.788910 2.823344 29 C 6.935539 6.671736 4.928186 3.979685 2.435649 30 C 5.969649 5.719043 3.853694 2.591245 1.401478 31 H 6.417446 6.177840 4.121281 2.335798 2.148628 32 H 7.961110 7.686031 5.801366 4.651710 3.415560 33 H 7.752357 7.499448 6.212159 5.854788 3.905683 34 N 6.009972 5.831298 5.408814 5.836700 3.748518 35 O 7.222830 7.025564 6.505037 6.838215 4.722665 36 O 5.295061 5.183906 5.290072 6.054150 4.116155 37 H 3.587000 3.428881 3.173891 3.798502 2.175068 26 27 28 29 30 26 C 0.000000 27 C 1.392121 0.000000 28 C 2.442079 1.393917 0.000000 29 C 2.795759 2.388394 1.391952 0.000000 30 C 2.410295 2.754466 2.420403 1.397114 0.000000 31 H 3.390425 3.839411 3.401699 2.155215 1.085116 32 H 3.881673 3.377681 2.148414 1.085956 2.154600 33 H 3.412369 2.147636 1.082747 2.172003 3.415013 34 N 2.465407 1.473085 2.468506 3.735694 4.227531 35 O 3.564258 2.317190 2.720173 4.110343 4.924315 36 O 2.719137 2.318620 3.567865 4.706013 4.920475 37 H 1.083070 2.135992 3.406064 3.878022 3.408481 31 32 33 34 35 31 H 0.000000 32 H 2.480394 0.000000 33 H 4.314425 2.508006 0.000000 34 N 5.312425 4.613513 2.664444 0.000000 35 O 5.987970 4.776510 2.396933 1.231016 0.000000 36 O 5.982380 5.669685 3.885720 1.230883 2.179147 37 H 4.307385 4.963969 4.279201 2.643390 3.864991 36 37 36 O 0.000000 37 H 2.376345 0.000000 Stoichiometry C14H15N3O5 Framework group C1[X(C14H15N3O5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.236929 0.519669 -1.397169 2 7 0 0.207281 1.896636 -1.618595 3 6 0 0.183421 2.893942 -0.687212 4 7 0 -0.615785 2.600545 0.429111 5 6 0 -1.478176 1.524131 0.530261 6 6 0 -1.366777 0.505844 -0.370549 7 6 0 -2.252214 -0.658379 -0.480491 8 8 0 -2.125588 -1.512112 -1.347787 9 8 0 -3.241507 -0.715633 0.446071 10 6 0 -4.127761 -1.853961 0.342049 11 6 0 -5.149057 -1.741961 1.458441 12 1 0 -5.842456 -2.588617 1.411275 13 1 0 -4.662918 -1.752037 2.439480 14 1 0 -5.729998 -0.818157 1.369349 15 1 0 -4.597369 -1.846153 -0.646560 16 1 0 -3.535007 -2.770892 0.417673 17 6 0 -2.470096 1.636063 1.661401 18 1 0 -3.485911 1.765469 1.276539 19 1 0 -2.474476 0.732945 2.272843 20 1 0 -2.228981 2.493288 2.297898 21 1 0 -0.699580 3.372996 1.075420 22 8 0 0.756655 3.966074 -0.790161 23 1 0 0.843885 2.073202 -2.384788 24 1 0 -0.646859 0.150574 -2.341462 25 6 0 0.915088 -0.417953 -1.006131 26 6 0 1.874806 -0.029483 -0.066994 27 6 0 2.893061 -0.916380 0.271490 28 6 0 2.999830 -2.184789 -0.296616 29 6 0 2.040997 -2.566024 -1.230870 30 6 0 1.008830 -1.692296 -1.581808 31 1 0 0.252856 -2.004489 -2.294911 32 1 0 2.097709 -3.548327 -1.690396 33 1 0 3.813513 -2.836947 -0.005152 34 7 0 3.893898 -0.497745 1.268008 35 8 0 4.798501 -1.288307 1.536535 36 8 0 3.766099 0.615629 1.777064 37 1 0 1.854434 0.945344 0.404533 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3670842 0.1902709 0.1557186 Standard basis: 6-31G(d) (6D, 7F) There are 360 symmetry adapted cartesian basis functions of A symmetry. There are 360 symmetry adapted basis functions of A symmetry. 360 basis functions, 676 primitive gaussians, 360 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1819.3980671523 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 360 RedAO= T EigKep= 4.23D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1082.84000827 A.U. after 16 cycles NFock= 16 Conv=0.54D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 360 NBasis= 360 NAE= 80 NBE= 80 NFC= 0 NFV= 0 NROrb= 360 NOA= 80 NOB= 80 NVA= 280 NVB= 280 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 6100 IOpCl= 0 I1Cent= 7 NGrid= 37 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 7.47D-13 3.33D-08 XBig12= 5.86D+01 2.10D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 7.47D-13 3.33D-08 XBig12= 2.47D-01 2.36D-01. 3 vectors produced by pass 2 Test12= 7.47D-13 3.33D-08 XBig12= 1.72D-03 1.89D-02. 3 vectors produced by pass 3 Test12= 7.47D-13 3.33D-08 XBig12= 1.04D-05 9.46D-04. 3 vectors produced by pass 4 Test12= 7.47D-13 3.33D-08 XBig12= 5.66D-08 6.79D-05. 3 vectors produced by pass 5 Test12= 7.47D-13 3.33D-08 XBig12= 4.01D-10 5.08D-06. 3 vectors produced by pass 6 Test12= 7.47D-13 3.33D-08 XBig12= 1.47D-12 3.13D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 21 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 132.2444 Anisotropy = 20.0407 XX= 134.6140 YX= -3.7937 ZX= 2.6799 XY= 2.7508 YY= 144.8275 ZY= -2.5339 XZ= 5.4090 YZ= -6.0688 ZZ= 117.2917 Eigenvalues: 115.8163 135.3120 145.6049 2 N Isotropic = 162.7070 Anisotropy = 74.5632 XX= 150.5742 YX= -16.2802 ZX= 27.4532 XY= -36.3784 YY= 146.8350 ZY= 40.1435 XZ= -6.7832 YZ= 34.5706 ZZ= 190.7119 Eigenvalues: 107.2901 168.4152 212.4158 3 C Isotropic = 50.9052 Anisotropy = 76.5181 XX= 74.9973 YX= 4.9785 ZX= 47.0806 XY= 1.7453 YY= 83.1032 ZY= -18.4605 XZ= 54.2054 YZ= -23.9401 ZZ= -5.3848 Eigenvalues: -33.4790 84.2775 101.9173 4 N Isotropic = 123.8878 Anisotropy = 70.6057 XX= 148.6778 YX= -5.9968 ZX= -22.8677 XY= 8.1117 YY= 95.8883 ZY= -42.8207 XZ= -18.7608 YZ= -40.8007 ZZ= 127.0973 Eigenvalues: 65.3501 135.3550 170.9583 5 C Isotropic = 49.4952 Anisotropy = 139.0724 XX= 38.4634 YX= -58.7159 ZX= 69.8276 XY= -70.9968 YY= 39.0274 ZY= 1.3089 XZ= 49.2503 YZ= -23.2126 ZZ= 70.9948 Eigenvalues: -38.9441 45.2195 142.2102 6 C Isotropic = 92.2699 Anisotropy = 84.0693 XX= 82.6382 YX= -29.4439 ZX= 41.2306 XY= -42.0133 YY= 86.1611 ZY= -10.7277 XZ= 44.2420 YZ= 11.0131 ZZ= 108.0102 Eigenvalues: 33.6529 94.8406 148.3160 7 C Isotropic = 32.6898 Anisotropy = 76.9623 XX= -1.3113 YX= -53.9398 ZX= 39.7567 XY= -33.2192 YY= 48.2180 ZY= 2.9123 XZ= 52.3801 YZ= 23.4117 ZZ= 51.1627 Eigenvalues: -48.5478 62.6193 83.9980 8 O Isotropic = -44.1688 Anisotropy = 532.2789 XX= 4.3348 YX= -119.1269 ZX= 202.3868 XY= -121.0788 YY= -86.1123 ZY= -218.5643 XZ= 200.4410 YZ= -189.4775 ZZ= -50.7289 Eigenvalues: -286.8174 -156.3728 310.6838 9 O Isotropic = 139.2656 Anisotropy = 134.2693 XX= 196.8268 YX= -18.2717 ZX= -13.5493 XY= -84.6670 YY= 46.4949 ZY= -44.0043 XZ= -69.4077 YZ= -103.1103 ZZ= 174.4753 Eigenvalues: -7.2284 196.2468 228.7785 10 C Isotropic = 129.3473 Anisotropy = 55.2003 XX= 133.7312 YX= 30.4398 ZX= 1.6261 XY= 24.5836 YY= 142.7428 ZY= 6.0179 XZ= -4.2668 YZ= -0.2954 ZZ= 111.5681 Eigenvalues: 108.0293 113.8652 166.1475 11 C Isotropic = 175.0306 Anisotropy = 19.7504 XX= 177.9663 YX= 6.3897 ZX= -9.3276 XY= 2.9332 YY= 171.1800 ZY= 4.7666 XZ= -12.7904 YZ= 1.0945 ZZ= 175.9456 Eigenvalues: 162.5537 174.3406 188.1976 12 H Isotropic = 31.1585 Anisotropy = 9.7821 XX= 33.1428 YX= 4.9060 ZX= -1.4295 XY= 4.6872 YY= 32.0684 ZY= -0.2017 XZ= -1.9754 YZ= -0.5549 ZZ= 28.2643 Eigenvalues: 27.0474 28.7482 37.6799 13 H Isotropic = 30.9070 Anisotropy = 6.8146 XX= 29.6496 YX= 0.5096 ZX= 0.1835 XY= 1.2157 YY= 27.7098 ZY= -0.6703 XZ= 0.6862 YZ= -0.7636 ZZ= 35.3616 Eigenvalues: 27.2972 29.9737 35.4501 14 H Isotropic = 30.8535 Anisotropy = 7.2266 XX= 32.8372 YX= -3.2471 ZX= -1.3318 XY= -2.8091 YY= 31.9760 ZY= -0.2940 XZ= -1.7122 YZ= 0.6577 ZZ= 27.7475 Eigenvalues: 27.2069 29.6824 35.6713 15 H Isotropic = 28.0952 Anisotropy = 6.4706 XX= 29.8088 YX= 3.2858 ZX= 1.6211 XY= 3.3188 YY= 25.0237 ZY= 2.0976 XZ= 0.4032 YZ= 1.0497 ZZ= 29.4530 Eigenvalues: 23.1893 28.6873 32.4089 16 H Isotropic = 28.2011 Anisotropy = 5.9158 XX= 28.1103 YX= 0.8268 ZX= -2.2713 XY= -0.1007 YY= 32.0300 ZY= -0.2098 XZ= -3.3666 YZ= -0.6545 ZZ= 24.4631 Eigenvalues: 22.9246 29.5338 32.1450 17 C Isotropic = 165.9891 Anisotropy = 27.9854 XX= 164.2983 YX= 5.5034 ZX= -15.9943 XY= 3.2066 YY= 162.0204 ZY= 8.2607 XZ= -15.4460 YZ= 7.0694 ZZ= 171.6484 Eigenvalues: 147.2214 166.0999 184.6460 18 H Isotropic = 29.6590 Anisotropy = 6.8278 XX= 34.0976 YX= -0.5669 ZX= 0.0736 XY= -0.8119 YY= 28.3769 ZY= 1.7553 XZ= -0.6501 YZ= 1.5047 ZZ= 26.5026 Eigenvalues: 25.5585 29.2077 34.2109 19 H Isotropic = 29.6190 Anisotropy = 5.7703 XX= 26.4695 YX= 2.2559 ZX= -1.2110 XY= 1.9067 YY= 30.9908 ZY= -0.9847 XZ= -2.0629 YZ= -1.5793 ZZ= 31.3968 Eigenvalues: 25.4512 29.9399 33.4659 20 H Isotropic = 31.2193 Anisotropy = 6.9549 XX= 29.6713 YX= 0.6980 ZX= -2.3015 XY= 2.1842 YY= 31.7773 ZY= 3.0976 XZ= -1.4775 YZ= 4.5618 ZZ= 32.2092 Eigenvalues: 26.4446 31.3574 35.8559 21 H Isotropic = 27.3952 Anisotropy = 5.9230 XX= 25.9213 YX= 0.4043 ZX= -3.2827 XY= 2.4383 YY= 28.9241 ZY= 2.5902 XZ= -2.3781 YZ= 3.4417 ZZ= 27.3403 Eigenvalues: 22.3080 28.5338 31.3439 22 O Isotropic = 33.2669 Anisotropy = 406.1356 XX= 135.6689 YX= -170.6873 ZX= 147.3271 XY= -121.8479 YY= -45.9481 ZY= -65.8722 XZ= 140.0244 YZ= -75.3130 ZZ= 10.0798 Eigenvalues: -128.3337 -75.8896 304.0239 23 H Isotropic = 28.5156 Anisotropy = 9.4435 XX= 24.7357 YX= 2.3422 ZX= -4.3174 XY= 0.8301 YY= 28.7698 ZY= 0.6085 XZ= -5.0051 YZ= -2.9111 ZZ= 32.0412 Eigenvalues: 22.3292 28.4064 34.8113 24 H Isotropic = 26.8923 Anisotropy = 6.6419 XX= 24.2424 YX= 1.3563 ZX= 1.4930 XY= 2.3145 YY= 29.2316 ZY= 2.0587 XZ= 1.7304 YZ= 2.0240 ZZ= 27.2029 Eigenvalues: 23.3654 25.9913 31.3203 25 C Isotropic = 49.4342 Anisotropy = 169.9725 XX= 44.0260 YX= 52.0867 ZX= -70.6678 XY= 48.8582 YY= 18.9826 ZY= -34.1289 XZ= -70.5720 YZ= -37.5180 ZZ= 85.2940 Eigenvalues: -24.8011 10.3546 162.7492 26 C Isotropic = 72.8662 Anisotropy = 166.6029 XX= 82.7194 YX= 29.6034 ZX= -64.3605 XY= 37.1899 YY= 20.2812 ZY= -49.6330 XZ= -46.0582 YZ= -66.6950 ZZ= 115.5978 Eigenvalues: -7.9350 42.5988 183.9348 27 C Isotropic = 47.5080 Anisotropy = 101.8167 XX= 40.1637 YX= -0.0712 ZX= -59.2295 XY= 0.5387 YY= 52.0609 ZY= -31.9733 XZ= -60.9668 YZ= -33.4114 ZZ= 50.2993 Eigenvalues: -22.0163 49.1544 115.3858 28 C Isotropic = 72.2754 Anisotropy = 167.4255 XX= 63.4354 YX= 62.0765 ZX= -61.4730 XY= 48.6693 YY= 37.8391 ZY= -37.2891 XZ= -72.4563 YZ= -23.6565 ZZ= 115.5515 Eigenvalues: -10.0598 42.9935 183.8923 29 C Isotropic = 68.0701 Anisotropy = 162.7621 XX= 91.1379 YX= 32.0641 ZX= -50.1165 XY= 28.9598 YY= 7.0146 ZY= -64.1616 XZ= -50.7437 YZ= -60.6480 ZZ= 106.0577 Eigenvalues: -23.4600 51.0922 176.5782 30 C Isotropic = 61.1449 Anisotropy = 165.9482 XX= 50.0252 YX= 15.3207 ZX= -88.9035 XY= 8.4968 YY= 54.9149 ZY= -49.5370 XZ= -83.6605 YZ= -55.5376 ZZ= 78.4946 Eigenvalues: -31.5704 43.2280 171.7770 31 H Isotropic = 24.3742 Anisotropy = 8.1293 XX= 25.0069 YX= -3.4463 ZX= -1.2145 XY= -3.1099 YY= 26.6954 ZY= 2.3046 XZ= -0.1810 YZ= 2.0536 ZZ= 21.4202 Eigenvalues: 20.5645 22.7643 29.7937 32 H Isotropic = 24.9679 Anisotropy = 4.8223 XX= 26.1791 YX= -1.7181 ZX= 2.5181 XY= -1.8963 YY= 25.1319 ZY= 0.9541 XZ= 2.6669 YZ= 1.0721 ZZ= 23.5929 Eigenvalues: 21.1347 25.5863 28.1828 33 H Isotropic = 24.1466 Anisotropy = 4.4070 XX= 24.5165 YX= -0.4926 ZX= 2.8932 XY= -0.7702 YY= 24.8086 ZY= 2.0182 XZ= 2.5066 YZ= 2.4073 ZZ= 23.1148 Eigenvalues: 20.0450 25.3103 27.0846 34 N Isotropic = -110.8650 Anisotropy = 264.7261 XX= -126.4097 YX= 32.3836 ZX= -130.8663 XY= 30.9231 YY= -126.2919 ZY= -80.8671 XZ= -130.4804 YZ= -81.6270 ZZ= -79.8933 Eigenvalues: -244.2512 -153.9628 65.6191 35 O Isotropic = -266.0133 Anisotropy = 705.5186 XX= -290.2923 YX= 313.3559 ZX= -212.1701 XY= 148.7693 YY= -423.5644 ZY= -226.4284 XZ= -302.6264 YZ= -100.0730 ZZ= -84.1832 Eigenvalues: -599.2307 -403.1416 204.3325 36 O Isotropic = -265.0775 Anisotropy = 706.8138 XX= -225.9256 YX= 106.6311 ZX= -275.7161 XY= 266.6859 YY= -470.4663 ZY= -162.4596 XZ= -187.7009 YZ= -293.6718 ZZ= -98.8406 Eigenvalues: -599.1284 -402.2358 206.1317 37 H Isotropic = 23.7627 Anisotropy = 9.5198 XX= 27.1802 YX= -2.4928 ZX= 4.4563 XY= -2.4868 YY= 22.4246 ZY= 0.3696 XZ= 4.0687 YZ= -0.1592 ZZ= 21.6832 Eigenvalues: 18.8381 22.3407 30.1092 End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19549 -19.17783 -19.17777 -19.13550 -19.12187 Alpha occ. eigenvalues -- -14.56884 -14.39297 -14.37355 -10.32821 -10.32064 Alpha occ. eigenvalues -- -10.27543 -10.25702 -10.25117 -10.25113 -10.21924 Alpha occ. eigenvalues -- -10.21707 -10.21692 -10.21310 -10.21243 -10.21227 Alpha occ. eigenvalues -- -10.21009 -10.19534 -1.22071 -1.10377 -1.06302 Alpha occ. eigenvalues -- -1.04775 -1.01352 -0.97379 -0.93344 -0.88810 Alpha occ. eigenvalues -- -0.82764 -0.80520 -0.78278 -0.77638 -0.74993 Alpha occ. eigenvalues -- -0.70530 -0.69420 -0.66751 -0.64717 -0.62331 Alpha occ. eigenvalues -- -0.61020 -0.59018 -0.56292 -0.55821 -0.54969 Alpha occ. eigenvalues -- -0.52821 -0.51607 -0.50728 -0.50246 -0.49942 Alpha occ. eigenvalues -- -0.49081 -0.48100 -0.47510 -0.46637 -0.46299 Alpha occ. eigenvalues -- -0.45263 -0.44303 -0.43212 -0.42936 -0.42108 Alpha occ. eigenvalues -- -0.41674 -0.40965 -0.40327 -0.39619 -0.38500 Alpha occ. eigenvalues -- -0.37808 -0.37044 -0.36923 -0.35434 -0.34236 Alpha occ. eigenvalues -- -0.30675 -0.30569 -0.30439 -0.28784 -0.28445 Alpha occ. eigenvalues -- -0.28051 -0.27537 -0.27449 -0.25868 -0.23504 Alpha virt. eigenvalues -- -0.08545 -0.05040 -0.02333 0.00533 0.04954 Alpha virt. eigenvalues -- 0.06213 0.07425 0.08503 0.08864 0.09445 Alpha virt. eigenvalues -- 0.11368 0.11901 0.12878 0.12926 0.13384 Alpha virt. eigenvalues -- 0.14166 0.15070 0.15342 0.16010 0.16469 Alpha virt. eigenvalues -- 0.17311 0.17657 0.18906 0.19234 0.20307 Alpha virt. eigenvalues -- 0.21413 0.22085 0.22776 0.24042 0.24582 Alpha virt. eigenvalues -- 0.26733 0.27354 0.28096 0.29072 0.30224 Alpha virt. eigenvalues -- 0.31005 0.32457 0.34641 0.34702 0.39027 Alpha virt. eigenvalues -- 0.40140 0.43479 0.44618 0.45321 0.47190 Alpha virt. eigenvalues -- 0.48634 0.49767 0.50680 0.51459 0.51960 Alpha virt. eigenvalues -- 0.52077 0.52990 0.53142 0.54294 0.54513 Alpha virt. eigenvalues -- 0.55023 0.55346 0.56595 0.57356 0.58080 Alpha virt. eigenvalues -- 0.58713 0.58762 0.59037 0.60524 0.62173 Alpha virt. eigenvalues -- 0.62519 0.63102 0.64000 0.65373 0.65952 Alpha virt. eigenvalues -- 0.66325 0.67100 0.68146 0.70004 0.71060 Alpha virt. eigenvalues -- 0.71424 0.71705 0.73933 0.74477 0.75729 Alpha virt. eigenvalues -- 0.76995 0.77276 0.78356 0.80205 0.80846 Alpha virt. eigenvalues -- 0.81555 0.82311 0.83025 0.83373 0.84011 Alpha virt. eigenvalues -- 0.84512 0.85178 0.85751 0.86720 0.87033 Alpha virt. eigenvalues -- 0.87171 0.87991 0.89465 0.90566 0.90869 Alpha virt. eigenvalues -- 0.91787 0.93101 0.93447 0.93945 0.94660 Alpha virt. eigenvalues -- 0.95307 0.96907 0.97527 0.98041 0.98677 Alpha virt. eigenvalues -- 0.99776 1.00626 1.01112 1.02035 1.02640 Alpha virt. eigenvalues -- 1.05584 1.05967 1.07895 1.09081 1.09756 Alpha virt. eigenvalues -- 1.11498 1.13526 1.14873 1.15839 1.17818 Alpha virt. eigenvalues -- 1.19938 1.21410 1.22742 1.24472 1.26833 Alpha virt. eigenvalues -- 1.28096 1.28503 1.29291 1.30783 1.32359 Alpha virt. eigenvalues -- 1.33512 1.35969 1.36581 1.37891 1.38413 Alpha virt. eigenvalues -- 1.40394 1.41313 1.43103 1.44021 1.44590 Alpha virt. eigenvalues -- 1.46745 1.47279 1.47476 1.48113 1.48557 Alpha virt. eigenvalues -- 1.50041 1.52255 1.54779 1.56551 1.59735 Alpha virt. eigenvalues -- 1.62399 1.64141 1.68219 1.69143 1.69373 Alpha virt. eigenvalues -- 1.71547 1.72974 1.74111 1.74549 1.75631 Alpha virt. eigenvalues -- 1.77207 1.78407 1.78594 1.79537 1.79984 Alpha virt. eigenvalues -- 1.80882 1.81236 1.82713 1.84452 1.85075 Alpha virt. eigenvalues -- 1.86014 1.87828 1.88466 1.88723 1.89760 Alpha virt. eigenvalues -- 1.90621 1.92046 1.92477 1.93458 1.95013 Alpha virt. eigenvalues -- 1.95337 1.97650 1.99518 2.00153 2.02167 Alpha virt. eigenvalues -- 2.02928 2.05065 2.05667 2.06852 2.08540 Alpha virt. eigenvalues -- 2.10279 2.12343 2.12741 2.12851 2.13593 Alpha virt. eigenvalues -- 2.14418 2.14751 2.16839 2.18120 2.18247 Alpha virt. eigenvalues -- 2.19102 2.21193 2.23408 2.25116 2.27100 Alpha virt. eigenvalues -- 2.27489 2.28219 2.28984 2.30845 2.32142 Alpha virt. eigenvalues -- 2.34008 2.35600 2.36002 2.37850 2.40793 Alpha virt. eigenvalues -- 2.43585 2.44621 2.49731 2.51591 2.52310 Alpha virt. eigenvalues -- 2.54347 2.56936 2.59451 2.59794 2.62146 Alpha virt. eigenvalues -- 2.62834 2.63309 2.64698 2.65985 2.67855 Alpha virt. eigenvalues -- 2.68616 2.70614 2.71375 2.72257 2.72958 Alpha virt. eigenvalues -- 2.77014 2.78703 2.80873 2.84442 2.86522 Alpha virt. eigenvalues -- 2.89102 2.90017 2.92865 2.96441 2.98329 Alpha virt. eigenvalues -- 2.99954 3.06795 3.12004 3.14903 3.18281 Alpha virt. eigenvalues -- 3.22389 3.33465 3.40996 3.72930 3.90104 Alpha virt. eigenvalues -- 3.93866 3.98366 3.98755 4.02275 4.07728 Alpha virt. eigenvalues -- 4.08256 4.12195 4.14060 4.17246 4.18192 Alpha virt. eigenvalues -- 4.24716 4.32310 4.37365 4.38877 4.41656 Alpha virt. eigenvalues -- 4.51177 4.55451 4.61479 4.68992 4.74180 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.125949 0.198612 -0.007838 -0.014809 -0.049969 0.319142 2 N 0.198612 7.149929 0.294288 -0.117599 -0.008377 -0.012692 3 C -0.007838 0.294288 4.158643 0.228522 -0.008206 -0.025015 4 N -0.014809 -0.117599 0.228522 7.206330 0.255013 -0.007550 5 C -0.049969 -0.008377 -0.008206 0.255013 4.695474 0.518835 6 C 0.319142 -0.012692 -0.025015 -0.007550 0.518835 5.141882 7 C -0.041616 0.003684 -0.000017 0.003779 -0.025054 0.406591 8 O -0.001155 0.000437 -0.000006 -0.000036 0.003809 -0.074868 9 O 0.003153 -0.000008 -0.000004 0.000023 -0.010311 -0.082934 10 C -0.000147 0.000000 0.000000 0.000002 -0.000022 0.006844 11 C 0.000000 -0.000000 -0.000000 0.000000 -0.000028 -0.000067 12 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000005 13 H 0.000000 0.000000 0.000000 -0.000000 -0.000006 -0.000018 14 H 0.000000 0.000000 -0.000000 0.000000 -0.000008 -0.000021 15 H 0.000008 -0.000000 0.000000 -0.000000 -0.000015 0.000117 16 H 0.000013 0.000000 0.000000 0.000000 -0.000020 -0.000014 17 C 0.006507 -0.000379 0.003941 -0.068959 0.367605 -0.064788 18 H -0.000128 0.000021 -0.000107 0.001215 -0.018845 -0.005206 19 H -0.000117 0.000011 -0.000104 0.001900 -0.019433 -0.004173 20 H -0.000121 -0.000023 0.000246 -0.005502 -0.029260 0.004813 21 H -0.000343 0.006498 -0.015411 0.297071 -0.023402 0.004710 22 O 0.001890 -0.091513 0.639535 -0.092349 0.002049 0.000172 23 H -0.030341 0.301789 -0.016230 0.006417 0.000118 0.003950 24 H 0.371593 -0.041348 0.001462 0.000128 0.004258 -0.031503 25 C 0.311636 -0.070799 -0.000165 -0.000817 -0.006329 -0.055692 26 C -0.037991 -0.002559 0.002311 -0.001632 0.004446 -0.007149 27 C 0.004187 0.000653 -0.000049 0.000101 -0.000009 -0.000205 28 C 0.000586 -0.000023 0.000001 0.000000 0.000001 -0.000006 29 C 0.005389 -0.000103 -0.000001 0.000000 0.000014 -0.000003 30 C -0.039987 0.002676 -0.000033 -0.000011 -0.000373 -0.005528 31 H -0.009273 0.000165 -0.000003 -0.000000 -0.000023 -0.000479 32 H -0.000129 0.000001 -0.000000 -0.000000 -0.000000 0.000001 33 H 0.000008 -0.000000 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0.301789 -0.041348 3 C -0.000104 0.000246 -0.015411 0.639535 -0.016230 0.001462 4 N 0.001900 -0.005502 0.297071 -0.092349 0.006417 0.000128 5 C -0.019433 -0.029260 -0.023402 0.002049 0.000118 0.004258 6 C -0.004173 0.004813 0.004710 0.000172 0.003950 -0.031503 7 C 0.001335 0.000170 -0.000035 0.000001 -0.000067 -0.008028 8 O 0.000003 0.000001 0.000001 -0.000000 0.000004 0.011619 9 O 0.005338 0.000734 0.000002 -0.000000 0.000000 0.000181 10 C -0.000121 -0.000019 -0.000000 -0.000000 -0.000000 -0.000012 11 C 0.000137 0.000003 -0.000000 0.000000 0.000000 -0.000000 12 H 0.000001 0.000000 -0.000000 0.000000 -0.000000 -0.000000 13 H 0.000604 0.000003 0.000000 0.000000 0.000000 -0.000000 14 H -0.000088 0.000003 0.000000 -0.000000 0.000000 0.000000 15 H 0.000057 0.000001 -0.000000 0.000000 0.000000 -0.000001 16 H -0.000080 0.000001 -0.000000 -0.000000 0.000000 -0.000002 17 C 0.365349 0.348987 -0.008686 -0.000126 0.000022 -0.000145 18 H -0.025240 -0.027050 0.000211 0.000002 -0.000001 0.000014 19 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-0.061900 -0.042400 -0.038297 0.505217 4.964731 31 H -0.037327 0.005829 0.000269 0.004494 -0.042741 0.356299 32 H 0.003702 0.000800 0.003317 -0.039809 0.361105 -0.036757 33 H 0.000161 0.006045 -0.028162 0.347289 -0.038433 0.003988 34 N 0.003594 -0.032901 0.165286 -0.041767 0.003777 0.000386 35 O -0.000001 0.007286 -0.097621 0.000981 0.001126 -0.000013 36 O 0.001346 -0.002392 -0.093591 0.007474 -0.000047 0.000000 37 H -0.037112 0.335657 -0.027159 0.005950 -0.000143 0.005101 31 32 33 34 35 36 1 C -0.009273 -0.000129 0.000008 -0.000099 0.000000 -0.000011 2 N 0.000165 0.000001 -0.000000 0.000002 -0.000000 0.000003 3 C -0.000003 -0.000000 0.000000 0.000001 -0.000000 -0.000027 4 N -0.000000 -0.000000 0.000000 -0.000001 0.000000 0.000002 5 C -0.000023 -0.000000 0.000000 -0.000000 -0.000000 -0.000002 6 C -0.000479 0.000001 -0.000000 0.000004 0.000000 0.000002 7 C 0.000423 0.000004 -0.000000 0.000000 0.000000 0.000000 8 O 0.008803 -0.000009 0.000000 -0.000000 -0.000000 -0.000000 9 O 0.000032 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0.000161 0.003594 -0.000001 0.001346 26 C 0.005829 0.000800 0.006045 -0.032901 0.007286 -0.002392 27 C 0.000269 0.003317 -0.028162 0.165286 -0.097621 -0.093591 28 C 0.004494 -0.039809 0.347289 -0.041767 0.000981 0.007474 29 C -0.042741 0.361105 -0.038433 0.003777 0.001126 -0.000047 30 C 0.356299 -0.036757 0.003988 0.000386 -0.000013 0.000000 31 H 0.542522 -0.004632 -0.000120 0.000004 -0.000000 0.000000 32 H -0.004632 0.567594 -0.004586 -0.000078 0.000002 0.000001 33 H -0.000120 -0.004586 0.526547 -0.011885 0.017581 0.000164 34 N 0.000004 -0.000078 -0.011885 5.958150 0.296665 0.289529 35 O -0.000000 0.000002 0.017581 0.296665 8.272567 -0.103384 36 O 0.000000 0.000001 0.000164 0.289529 -0.103384 8.275153 37 H -0.000118 0.000015 -0.000140 -0.012343 0.000203 0.020828 37 1 C -0.006970 2 N 0.000586 3 C 0.003752 4 N 0.002159 5 C 0.000366 6 C -0.000823 7 C 0.000006 8 O 0.000001 9 O 0.000000 10 C -0.000000 11 C 0.000000 12 H -0.000000 13 H 0.000000 14 H -0.000000 15 H 0.000000 16 H -0.000000 17 C 0.000024 18 H 0.000000 19 H -0.000001 20 H -0.000003 21 H 0.000026 22 O 0.000164 23 H 0.000263 24 H 0.000005 25 C -0.037112 26 C 0.335657 27 C -0.027159 28 C 0.005950 29 C -0.000143 30 C 0.005101 31 H -0.000118 32 H 0.000015 33 H -0.000140 34 N -0.012343 35 O 0.000203 36 O 0.020828 37 H 0.521148 Mulliken charges: 1 1 C -0.107629 2 N -0.613931 3 C 0.740512 4 N -0.693399 5 C 0.347701 6 C -0.028336 7 C 0.618159 8 O -0.522466 9 O -0.496954 10 C -0.028771 11 C -0.463485 12 H 0.156837 13 H 0.160207 14 H 0.159418 15 H 0.161285 16 H 0.161761 17 C -0.507985 18 H 0.193545 19 H 0.198058 20 H 0.151159 21 H 0.346905 22 O -0.510039 23 H 0.343364 24 H 0.178040 25 C 0.160187 26 C -0.210847 27 C 0.271491 28 C -0.148987 29 C -0.143813 30 C -0.152528 31 H 0.169751 32 H 0.149459 33 H 0.181541 34 N 0.381675 35 O -0.395391 36 O -0.395048 37 H 0.188559 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.070410 2 N -0.270567 3 C 0.740512 4 N -0.346494 5 C 0.347701 6 C -0.028336 7 C 0.618159 8 O -0.522466 9 O -0.496954 10 C 0.294275 11 C 0.012977 17 C 0.034776 22 O -0.510039 25 C 0.160187 26 C -0.022288 27 C 0.271491 28 C 0.032554 29 C 0.005645 30 C 0.017223 34 N 0.381675 35 O -0.395391 36 O -0.395048 Electronic spatial extent (au): = 7295.3719 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8913 Y= -2.0998 Z= -0.4492 Tot= 6.2704 Quadrupole moment (field-independent basis, Debye-Ang): XX= -132.4632 YY= -131.0349 ZZ= -123.1176 XY= -7.3891 XZ= -18.3856 YZ= 5.1600 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5913 YY= -2.1630 ZZ= 5.7543 XY= -7.3891 XZ= -18.3856 YZ= 5.1600 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -152.0701 YYY= -73.9496 ZZZ= -5.8252 XYY= -27.3028 XXY= -15.4235 XXZ= -31.2143 XZZ= -14.5051 YZZ= 13.3283 YYZ= 28.0759 XYZ= 8.8219 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5835.8809 YYYY= -2739.6444 ZZZZ= -1065.1824 XXXY= 175.9823 XXXZ= -231.2054 YYYX= -125.2496 YYYZ= 138.1432 ZZZX= -6.5807 ZZZY= -24.2176 XXYY= -1292.7458 XXZZ= -1225.9833 YYZZ= -576.7572 XXYZ= 1.9166 YYXZ= -41.7906 ZZXY= 0.9297 N-N= 1.819398067152D+03 E-N=-6.163732275772D+03 KE= 1.073003390695D+03 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-10\SP\RB3LYP\6-31G(d)\C14H15N3O5\BESSELMAN\30-Jun-2 020\0\\#N B3LYP/6-31G(d) NMR Geom=Connectivity\\C14H15O5N3 Biginelli p roduct B conformer 1\\0,1\C\N,1,1.463690581\C,2,1.364794069,1,125.3730 209\N,3,1.403919182,2,113.5704299,1,-15.22393519,0\C,4,1.382973846,3,1 25.1555672,2,-9.9134733,0\C,1,1.526661802,2,109.563529,3,30.92886794,0 \C,6,1.466799618,1,113.7992775,2,155.3255633,0\O,7,1.223558961,6,122.9 884369,1,-2.63262964,0\O,7,1.356648739,6,114.9924846,1,178.1191447,0\C ,9,1.446394609,7,115.5254213,6,179.5514506,0\C,10,1.517208165,9,107.54 41417,7,179.691467,0\H,11,1.095378145,10,109.7168113,9,179.8674846,0\H ,11,1.0949293,10,111.0838909,9,-60.52993759,0\H,11,1.094917193,10,111. 0735417,9,60.25316245,0\H,10,1.094504634,9,108.798731,7,-58.74883142,0 \H,10,1.094458201,9,108.8160027,7,58.10010954,0\C,5,1.508612528,6,127. 1725251,1,-175.9669209,0\H,17,1.093958311,5,110.8261857,6,-67.66638055 ,0\H,17,1.090643216,5,111.1955712,6,51.1473054,0\H,17,1.09457735,5,110 .4428268,6,172.1249052,0\H,4,1.010652004,5,119.7629583,6,178.570026,0\ O,3,1.220107676,2,125.1919469,1,166.6559515,0\H,2,1.011677774,3,113.59 74426,4,-175.0701635,0\H,1,1.09360093,2,107.4961657,3,147.41907,0\C,1, 1.535965137,2,112.6540861,3,-94.76248105,0\C,25,1.397836144,1,121.0875 465,2,44.15100191,0\C,26,1.392121026,25,119.2416196,1,179.1931503,0\C, 27,1.3939173,26,122.4559231,25,0.29639783,0\C,28,1.391952364,27,118.03 49095,26,-0.31052934,0\C,25,1.401478381,1,120.0437096,2,-136.5690354,0 \H,30,1.085116144,25,119.0090061,1,-0.6171884,0\H,29,1.085955607,30,11 9.8664369,25,-179.8301466,0\H,28,1.082747129,29,122.233564,30,-179.822 5631,0\N,27,1.473084549,28,118.8336661,29,179.650572,0\O,34,1.23101649 6,27,117.6662701,28,1.22035968,0\O,34,1.230882716,27,117.7937567,28,-1 78.5774823,0\H,26,1.083069901,25,121.9863721,1,-1.10150855,0\\Version= ES64L-G16RevC.01\State=1-A\HF=-1082.8400083\RMSD=5.443e-09\Dipole=0.19 36141,-1.9836114,-1.4538663\Quadrupole=11.9456813,-7.4007557,-4.544925 6,-11.2474854,-1.0525493,-3.0128755\PG=C01 [X(C14H15N3O5)]\\@ The archive entry for this job was punched. CONFIDENCE: THAT QUIET ASSURED FEELING YOU HAVE JUST BEFORE YOU FALL FLAT ON YOUR FACE. Job cpu time: 0 days 0 hours 21 minutes 47.9 seconds. Elapsed time: 0 days 0 hours 2 minutes 2.6 seconds. File lengths (MBytes): RWF= 80 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 30 12:41:20 2020.