Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/420266/Gau-16593.inp" -scrdir="/scratch/webmo-13362/420266/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 16594. 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-Oct-2019 ****************************************** %NProcShared=6 Will use up to 6 processors via shared memory. -------------------------------------------- #N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity -------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=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; -------- C19H20O4 -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 H 8 B8 7 A7 6 D6 0 H 7 B9 6 A8 5 D7 0 O 6 B10 5 A9 4 D8 0 C 11 B11 6 A10 5 D9 0 C 12 B12 11 A11 6 D10 0 C 13 B13 12 A12 11 D11 0 O 14 B14 13 A13 12 D12 0 C 15 B15 14 A14 13 D13 0 C 16 B16 15 A15 14 D14 0 C 17 B17 16 A16 15 D15 0 C 18 B18 17 A17 16 D16 0 C 19 B19 18 A18 17 D17 0 C 16 B20 17 A19 18 D18 0 H 21 B21 16 A20 17 D19 0 H 20 B22 21 A21 16 D20 0 C 19 B23 20 A22 21 D21 0 C 24 B24 19 A23 20 D22 0 H 25 B25 24 A24 19 D23 0 H 25 B26 24 A25 19 D24 0 H 25 B27 24 A26 19 D25 0 O 24 B28 25 A27 26 D26 0 H 18 B29 19 A28 20 D27 0 H 17 B30 16 A29 21 D28 0 H 14 B31 13 A30 12 D29 0 H 14 B32 13 A31 12 D30 0 H 13 B33 12 A32 11 D31 0 H 13 B34 12 A33 11 D32 0 H 12 B35 13 A34 14 D33 0 H 12 B36 13 A35 14 D34 0 H 5 B37 4 A36 3 D35 0 H 4 B38 3 A37 8 D36 0 O 2 B39 1 A38 3 D37 0 H 1 B40 2 A39 3 D38 0 H 1 B41 2 A40 3 D39 0 H 1 B42 2 A41 3 D40 0 Variables: B1 1.51706 B2 1.49159 B3 1.40206 B4 1.3822 B5 1.39854 B6 1.39858 B7 1.38674 B8 1.08262 B9 1.08081 B10 1.3592 B11 1.4271 B12 1.51943 B13 1.51943 B14 1.4271 B15 1.3592 B16 1.39858 B17 1.38674 B18 1.39652 B19 1.40206 B20 1.39854 B21 1.08262 B22 1.08242 B23 1.49159 B24 1.51706 B25 1.08778 B26 1.09315 B27 1.09315 B28 1.21769 B29 1.08262 B30 1.08081 B31 1.09607 B32 1.09607 B33 1.09227 B34 1.09227 B35 1.09607 B36 1.09607 B37 1.08262 B38 1.08242 B39 1.21769 B40 1.08778 B41 1.09315 B42 1.09315 A1 118.90749 A2 123.038 A3 121.05414 A4 120.03779 A5 119.72416 A6 119.49346 A7 120.27294 A8 121.08391 A9 115.70479 A10 119.06051 A11 107.27937 A12 111.64625 A13 107.27937 A14 119.06051 A15 124.57105 A16 119.49346 A17 121.52061 A18 118.16985 A19 119.72416 A20 118.66544 A21 118.59923 A22 123.038 A23 118.90749 A24 108.67596 A25 110.99061 A26 110.99061 A27 120.23332 A28 118.20645 A29 121.08391 A30 111.01908 A31 111.01908 A32 109.43133 A33 109.43133 A34 111.01908 A35 111.01908 A36 121.29677 A37 120.34663 A38 120.23332 A39 108.67596 A40 110.99061 A41 110.99061 D1 0. D2 180. D3 0. D4 0. D5 0. D6 180. D7 180. D8 180. D9 180. D10 180. D11 180. D12 180. D13 180. D14 0. D15 180. D16 0. D17 0. D18 0. D19 180. D20 180. D21 180. D22 0. D23 180. D24 -59.70021 D25 59.70021 D26 0. D27 180. D28 180. D29 -60.21152 D30 60.21152 D31 -58.69882 D32 58.69882 D33 60.21152 D34 -60.21152 D35 180. D36 180. D37 180. D38 180. D39 -59.70021 D40 59.70021 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 1.517057 3 6 0 1.305740 0.000000 2.238087 4 6 0 2.543057 0.000000 1.578684 5 6 0 3.729182 0.000000 2.288322 6 6 0 3.708348 0.000000 3.686703 7 6 0 2.483596 0.000000 4.361982 8 6 0 1.302929 0.000000 3.634609 9 1 0 0.347846 0.000000 4.144386 10 1 0 2.441855 0.000000 5.441982 11 8 0 4.924121 0.000000 4.294412 12 6 0 4.986424 0.000000 5.720151 13 6 0 6.455600 0.000000 6.107699 14 6 0 6.637324 0.000000 7.616225 15 8 0 8.040932 0.000000 7.874097 16 6 0 8.475588 0.000000 9.161920 17 6 0 7.638221 0.000000 10.282115 18 6 0 8.196233 0.000000 11.551631 19 6 0 9.579861 0.000000 11.740989 20 6 0 10.403231 0.000000 10.606164 21 6 0 9.863536 0.000000 9.333683 22 1 0 10.495600 0.000000 8.454723 23 1 0 11.480459 0.000000 10.712093 24 6 0 10.114382 0.000000 13.133515 25 6 0 11.617011 0.000000 13.342241 26 1 0 11.820240 0.000000 14.410871 27 1 0 12.075717 -0.881192 12.886092 28 1 0 12.075717 0.881192 12.886092 29 8 0 9.362328 0.000000 14.091213 30 1 0 7.559898 0.000000 12.427493 31 1 0 6.562749 0.000000 10.174866 32 1 0 6.179695 0.887950 8.067334 33 1 0 6.179695 -0.887950 8.067334 34 1 0 6.943450 -0.880127 5.682931 35 1 0 6.943450 0.880127 5.682931 36 1 0 4.476641 0.887950 6.111361 37 1 0 4.476641 -0.887950 6.111361 38 1 0 4.686746 0.000000 1.783203 39 1 0 2.586348 0.000000 0.497126 40 8 0 -1.052063 0.000000 2.130192 41 1 0 -1.030505 0.000000 -0.348325 42 1 0 0.514923 0.881192 -0.391584 43 1 0 0.514923 -0.881192 -0.391584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517057 0.000000 3 C 2.591137 1.491590 0.000000 4 C 2.993222 2.543803 1.402057 0.000000 5 C 4.375296 3.808103 2.423962 1.382201 0.000000 6 C 5.229113 4.296418 2.805532 2.408661 1.398536 7 C 5.019476 3.776486 2.428636 2.783933 2.418997 8 C 3.861089 2.486292 1.396525 2.400988 2.774742 9 H 4.158958 2.650255 2.133433 3.376652 3.857254 10 H 5.964716 4.622520 3.399368 3.864624 3.406286 11 O 6.533678 5.653377 4.161869 3.611737 2.335011 12 C 7.588448 6.521535 5.066774 4.808512 3.654874 13 C 8.887000 7.921412 6.441658 5.984979 4.692653 14 C 10.102522 9.014095 7.572988 7.294856 6.069912 15 O 11.254243 10.250295 8.782221 8.358161 7.056349 16 C 12.481040 11.414005 9.967255 9.628105 8.353126 17 C 12.808759 11.626206 10.237514 10.085158 8.898388 18 C 14.163983 12.956500 11.585378 11.463772 10.284135 19 C 15.153367 14.010799 12.600246 12.360787 11.116804 20 C 14.856579 13.814452 12.360787 11.969868 10.664400 21 C 13.579653 12.585268 11.116804 10.664400 9.341702 22 H 13.477387 12.581288 11.095047 10.512985 9.154720 23 H 15.701907 14.708828 13.241362 12.778745 11.447367 24 C 16.576789 15.402688 14.010799 13.814452 12.585268 25 C 17.690968 16.576789 15.153367 14.856579 13.579653 26 H 18.638435 17.491955 16.085129 15.834492 14.574683 27 H 17.681934 16.608865 15.170659 14.815721 13.518649 28 H 17.681934 16.608865 15.170659 14.815721 13.518649 29 O 16.917904 15.676817 14.331965 14.250118 13.078248 30 H 14.546293 13.273645 11.955688 11.952630 10.838688 31 H 12.107748 10.864038 9.519905 9.489588 8.380135 32 H 10.200930 9.048934 7.650098 7.491073 6.339593 33 H 10.200930 9.048934 7.650098 7.491073 6.339593 34 H 9.015643 8.144975 6.665234 6.081359 4.757049 35 H 9.015643 8.144975 6.665234 6.081359 4.757049 36 H 7.627418 6.475832 5.083829 5.007232 3.995344 37 H 7.627418 6.475832 5.083829 5.007232 3.995344 38 H 5.014519 4.694297 3.411469 2.153423 1.082624 39 H 2.633691 2.780189 2.161227 1.082424 2.124725 40 O 2.375827 1.217691 2.360271 3.637175 4.783859 41 H 1.087783 2.131101 3.485337 4.060013 5.441188 42 H 1.093153 2.164383 2.883931 2.961719 4.276664 43 H 1.093153 2.164383 2.883931 2.961719 4.276664 6 7 8 9 10 6 C 0.000000 7 C 1.398577 0.000000 8 C 2.405983 1.386740 0.000000 9 H 3.391526 2.146807 1.082616 0.000000 10 H 2.164488 1.080807 2.136294 2.463460 0.000000 11 O 1.359196 2.441460 3.680811 4.578734 2.734696 12 C 2.401747 2.847590 4.232921 4.898923 2.559728 13 C 3.661778 4.338703 5.715435 6.415549 4.068578 14 C 4.901025 5.276699 6.656503 7.184094 4.725387 15 O 6.025409 6.574111 7.960775 8.549522 6.104493 16 C 7.259792 7.677458 9.055286 9.551746 7.088291 17 C 7.677458 7.849722 9.182879 9.530021 7.101345 18 C 9.055286 9.182879 10.497470 10.791870 8.392894 19 C 9.967255 10.237514 11.585378 11.955688 9.519905 20 C 9.628105 10.085158 11.463772 11.952630 9.489588 21 C 8.353126 8.898388 10.284135 10.838688 8.380135 22 H 8.294625 8.996817 10.379725 11.025240 8.598802 23 H 10.476727 11.012150 12.396487 12.925551 10.462811 24 C 11.414005 11.626206 12.956500 13.273645 10.864038 25 C 12.481040 12.808759 14.163983 14.546293 12.107748 26 H 13.446582 13.716890 15.057943 15.395342 12.976712 27 H 12.466680 12.862571 14.227417 14.653904 12.206660 28 H 12.466680 12.862571 14.227417 14.653904 12.206660 29 O 11.841509 11.915322 13.202064 13.423870 11.077100 30 H 9.551746 9.530021 10.791870 10.982876 8.659776 31 H 7.088291 7.101345 8.392894 8.659776 6.275504 32 H 5.107440 5.308412 6.649839 7.084380 4.653211 33 H 5.107440 5.308412 6.649839 7.084380 4.653211 34 H 3.901978 4.733901 6.065123 6.829622 4.593150 35 H 3.901978 4.733901 6.065123 6.829622 4.593150 36 H 2.694011 2.796607 4.122524 4.658798 2.318809 37 H 2.694011 2.796607 4.122524 4.658798 2.318809 38 H 2.140228 3.391751 3.857191 4.939761 4.292576 39 H 3.381167 3.866222 3.389833 4.279415 4.946967 40 O 5.008417 4.181121 2.794505 2.452900 4.814086 41 H 6.224000 5.876725 4.616132 4.699394 6.751663 42 H 5.254225 5.220015 4.196151 4.623790 6.206453 43 H 5.254225 5.220015 4.196151 4.623790 6.206453 11 12 13 14 15 11 O 0.000000 12 C 1.427100 0.000000 13 C 2.373487 1.519432 0.000000 14 C 3.737580 2.514074 1.519432 0.000000 15 O 4.746436 3.737580 2.373487 1.427100 0.000000 16 C 6.025409 4.901025 3.661778 2.401747 1.359196 17 C 6.574111 5.276699 4.338703 2.847590 2.441460 18 C 7.960775 6.656503 5.715435 4.232921 3.680811 19 C 8.782221 7.572988 6.441658 5.066774 4.161869 20 C 8.358161 7.294856 5.984979 4.808512 3.611737 21 C 7.056349 6.069912 4.692653 3.654874 2.335011 22 H 6.953385 6.150521 4.672271 3.948338 2.522404 23 H 9.174541 8.190969 6.815398 5.748074 4.459212 24 C 10.250295 9.014095 7.921412 6.521535 5.653377 25 C 11.254243 10.102522 8.887000 7.588448 6.533678 26 H 12.243333 11.055752 9.885445 8.545749 7.550667 27 H 11.213331 10.118562 8.849227 7.623917 6.494312 28 H 11.213331 10.118562 8.849227 7.623917 6.494312 29 O 10.755231 9.445805 8.496209 7.025036 6.355991 30 H 8.549522 7.184094 6.415549 4.898923 4.578734 31 H 6.104493 4.725387 4.068578 2.559728 2.734696 32 H 4.074293 2.778780 2.169043 1.096074 2.071231 33 H 4.074293 2.778780 2.169043 1.096074 2.071231 34 H 2.603900 2.146150 1.092268 2.146150 2.603900 35 H 2.603900 2.146150 1.092268 2.146150 2.603900 36 H 2.071231 1.096074 2.169043 2.778780 4.074293 37 H 2.071231 1.096074 2.169043 2.778780 4.074293 38 H 2.522404 3.948338 4.672271 6.150521 6.953385 39 H 4.459212 5.748074 6.815398 8.190969 9.174541 40 O 6.355991 7.025036 8.496209 9.445805 10.755231 41 H 7.550667 8.545749 9.885445 11.055752 12.243333 42 H 6.494312 7.623917 8.849227 10.118562 11.213331 43 H 6.494312 7.623917 8.849227 10.118562 11.213331 16 17 18 19 20 16 C 0.000000 17 C 1.398577 0.000000 18 C 2.405983 1.386740 0.000000 19 C 2.805532 2.428636 1.396525 0.000000 20 C 2.408661 2.783933 2.400988 1.402057 0.000000 21 C 1.398536 2.418997 2.774742 2.423962 1.382201 22 H 2.140228 3.391751 3.857191 3.411469 2.153423 23 H 3.381167 3.866222 3.389833 2.161227 1.082424 24 C 4.296418 3.776486 2.486292 1.491590 2.543803 25 C 5.229113 5.019476 3.861089 2.591137 2.993222 26 H 6.224000 5.876725 4.616132 3.485337 4.060013 27 H 5.254225 5.220015 4.196151 2.883931 2.961719 28 H 5.254225 5.220015 4.196151 2.883931 2.961719 29 O 5.008417 4.181121 2.794505 2.360271 3.637175 30 H 3.391526 2.146807 1.082616 2.133433 3.376652 31 H 2.164488 1.080807 2.136294 3.399368 3.864624 32 H 2.694011 2.796607 4.122524 5.083829 5.007232 33 H 2.694011 2.796607 4.122524 5.083829 5.007232 34 H 3.901978 4.733901 6.065123 6.665234 6.081359 35 H 3.901978 4.733901 6.065123 6.665234 6.081359 36 H 5.107440 5.308412 6.649839 7.650098 7.491073 37 H 5.107440 5.308412 6.649839 7.650098 7.491073 38 H 8.294625 8.996817 10.379725 11.095047 10.512985 39 H 10.476727 11.012150 12.396487 13.241362 12.778745 40 O 11.841509 11.915322 13.202064 14.331965 14.250118 41 H 13.446582 13.716890 15.057943 16.085129 15.834492 42 H 12.466680 12.862571 14.227417 15.170659 14.815721 43 H 12.466680 12.862571 14.227417 15.170659 14.815721 21 22 23 24 25 21 C 0.000000 22 H 1.082624 0.000000 23 H 2.124725 2.462858 0.000000 24 C 3.808103 4.694297 2.780189 0.000000 25 C 4.375296 5.014519 2.633691 1.517057 0.000000 26 H 5.441188 6.101669 3.714352 2.131101 1.087783 27 H 4.276664 4.786471 2.420145 2.164383 1.093153 28 H 4.276664 4.786471 2.420145 2.164383 1.093153 29 O 4.783859 5.749290 3.988099 1.217691 2.375827 30 H 3.857254 4.939761 4.279415 2.650255 4.158958 31 H 3.406286 4.292576 4.946967 4.622520 5.964716 32 H 3.995344 4.423297 5.990101 6.475832 7.627418 33 H 3.995344 4.423297 5.990101 6.475832 7.627418 34 H 4.757049 4.590776 6.830193 8.144975 9.015643 35 H 4.757049 4.590776 6.830193 8.144975 9.015643 36 H 6.339593 6.519790 8.426663 9.048934 10.200930 37 H 6.339593 6.519790 8.426663 9.048934 10.200930 38 H 9.154720 8.846014 11.219609 12.581288 13.477387 39 H 11.447367 11.219609 13.544400 14.708828 15.701907 40 O 13.078248 13.166176 15.189244 15.676817 16.917904 41 H 14.574683 14.503267 16.699014 17.491955 18.638435 42 H 13.518649 13.365910 15.630455 16.608865 17.681934 43 H 13.518649 13.365910 15.630455 16.608865 17.681934 26 27 28 29 30 26 H 0.000000 27 H 1.779527 0.000000 28 H 1.779527 1.762384 0.000000 29 O 2.478611 3.096982 3.096982 0.000000 30 H 4.699394 4.623790 4.623790 2.452900 0.000000 31 H 6.751663 6.206453 6.206453 4.814086 2.463460 32 H 8.534908 7.817504 7.614693 6.870570 4.658798 33 H 8.534908 7.614693 7.817504 6.870570 4.658798 34 H 10.036664 8.844529 9.018200 8.793452 6.829622 35 H 10.036664 9.018200 8.844529 8.793452 6.829622 36 H 11.117498 10.333092 10.180519 9.398746 7.084380 37 H 11.117498 10.180519 10.333092 9.398746 7.084380 38 H 14.503267 13.365910 13.365910 13.166176 11.025240 39 H 16.699014 15.630455 15.630455 15.189244 12.925551 40 O 17.790763 16.994249 16.994249 15.859558 13.423870 41 H 19.569760 18.646698 18.646698 17.790763 15.395342 42 H 18.646698 17.693350 17.605358 16.994249 14.653904 43 H 18.646698 17.605358 17.693350 16.994249 14.653904 31 32 33 34 35 31 H 0.000000 32 H 2.318809 0.000000 33 H 2.318809 1.775900 0.000000 34 H 4.593150 3.065092 2.503749 0.000000 35 H 4.593150 2.503749 3.065092 1.760254 0.000000 36 H 4.653211 2.593496 3.143253 3.065092 2.503749 37 H 4.653211 3.143253 2.593496 2.503749 3.065092 38 H 8.598802 6.519790 6.519790 4.590776 4.590776 39 H 10.462811 8.426663 8.426663 6.830193 6.830193 40 O 11.077100 9.398746 9.398746 8.793452 8.793452 41 H 12.976712 11.117498 11.117498 10.036664 10.036664 42 H 12.206660 10.180519 10.333092 9.018200 8.844529 43 H 12.206660 10.333092 10.180519 8.844529 9.018200 36 37 38 39 40 36 H 0.000000 37 H 1.775900 0.000000 38 H 4.423297 4.423297 0.000000 39 H 5.990101 5.990101 2.462858 0.000000 40 O 6.870570 6.870570 5.749290 3.988099 0.000000 41 H 8.534908 8.534908 6.101669 3.714352 2.478611 42 H 7.614693 7.817504 4.786471 2.420145 3.096982 43 H 7.817504 7.614693 4.786471 2.420145 3.096982 41 42 43 41 H 0.000000 42 H 1.779527 0.000000 43 H 1.779527 1.762384 0.000000 Stoichiometry C19H20O4 Framework group C2V[C2(C),SGV(C18H10O4),SGV'(H2),X(H8)] Deg. of freedom 40 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 8.845484 0.179207 2 6 0 0.000000 7.701344 -0.816989 3 6 0 0.000000 6.300123 -0.305695 4 6 0 -0.000000 5.984934 1.060475 5 6 0 -0.000000 4.670851 1.489038 6 6 0 -0.000000 3.629896 0.555060 7 6 0 0.000000 3.924861 -0.812059 8 6 0 0.000000 5.248735 -1.224860 9 1 0 0.000000 5.491438 -2.279920 10 1 0 0.000000 3.137752 -1.552736 11 8 0 -0.000000 2.373218 1.072916 12 6 0 -0.000000 1.257037 0.183673 13 6 0 -0.000000 0.000000 1.037213 14 6 0 -0.000000 -1.257037 0.183673 15 8 0 -0.000000 -2.373218 1.072916 16 6 0 -0.000000 -3.629896 0.555060 17 6 0 -0.000000 -3.924861 -0.812059 18 6 0 -0.000000 -5.248735 -1.224860 19 6 0 -0.000000 -6.300123 -0.305695 20 6 0 -0.000000 -5.984934 1.060475 21 6 0 -0.000000 -4.670851 1.489038 22 1 0 -0.000000 -4.423007 2.542911 23 1 0 -0.000000 -6.772200 1.803344 24 6 0 -0.000000 -7.701344 -0.816989 25 6 0 -0.000000 -8.845484 0.179207 26 1 0 0.000000 -9.784880 -0.369251 27 1 0 0.881192 -8.802679 0.824692 28 1 0 -0.881192 -8.802679 0.824692 29 8 0 0.000000 -7.929779 -2.013061 30 1 0 -0.000000 -5.491438 -2.279920 31 1 0 -0.000000 -3.137752 -1.552736 32 1 0 -0.887950 -1.296748 -0.457690 33 1 0 0.887950 -1.296748 -0.457690 34 1 0 0.880127 -0.000000 1.684071 35 1 0 -0.880127 0.000000 1.684071 36 1 0 -0.887950 1.296748 -0.457690 37 1 0 0.887950 1.296748 -0.457690 38 1 0 0.000000 4.423007 2.542911 39 1 0 0.000000 6.772200 1.803344 40 8 0 0.000000 7.929779 -2.013061 41 1 0 0.000000 9.784880 -0.369251 42 1 0 -0.881192 8.802679 0.824692 43 1 0 0.881192 8.802679 0.824692 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2927395 0.0508100 0.0489631 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 288 symmetry adapted cartesian basis functions of A1 symmetry. There are 108 symmetry adapted cartesian basis functions of A2 symmetry. There are 116 symmetry adapted cartesian basis functions of B1 symmetry. There are 275 symmetry adapted cartesian basis functions of B2 symmetry. There are 264 symmetry adapted basis functions of A1 symmetry. There are 108 symmetry adapted basis functions of A2 symmetry. There are 116 symmetry adapted basis functions of B1 symmetry. There are 253 symmetry adapted basis functions of B2 symmetry. 741 basis functions, 1126 primitive gaussians, 787 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 1634.5458926368 Hartrees. NAtoms= 43 NActive= 43 NUniq= 20 SFac= 4.00D+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= 741 RedAO= T EigKep= 1.54D-06 NBF= 264 108 116 253 NBsUse= 737 1.00D-06 EigRej= 7.55D-07 NBFU= 262 108 116 251 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. Initial guess orbital symmetries: Occupied (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A2) (B2) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (A2) (A2) (B1) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (B1) (A2) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (A2) (B1) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B1) (A2) (B1) (B2) (B2) (A1) (A2) (B2) (A2) (B1) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (A2) (A2) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (A2) (B2) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (A2) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (A2) (A1) (A2) (B2) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (B1) (B1) (A2) (A1) (B2) (A2) (A1) (B2) (B2) (B1) (B1) (A1) (A2) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (B2) (A2) (A1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A2) (A2) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (B2) (A2) (B2) (A1) (B2) (B1) (A1) (A1) (A2) (B2) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (B2) (A1) (B2) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (A2) (B2) (A1) (B2) (A2) (B1) (B1) (A1) (A1) (A2) (B2) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (B1) (A1) (A2) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (B1) (A2) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (B2) (A1) (A2) (B1) (A1) (A2) (B1) (A2) (B2) (A1) (B2) (B1) (B2) (A2) (A1) (B1) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A2) (B2) (B2) (B1) (A2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (B2) (A1) (A2) (B2) (A1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (B1) (A2) (B2) (A1) (B1) (A2) (A1) (B1) (A2) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A2) (B1) (A2) (B1) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (B1) (A2) (A2) (B1) (A1) (A2) (B1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A2) (A1) (A1) (B2) (A2) (B2) (A2) (B1) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (B1) (A2) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A2) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A2) (B1) (B1) (A2) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) The electronic state of the initial guess is 1-A1. 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) = -1037.27197799 A.U. after 14 cycles NFock= 14 Conv=0.20D-08 -V/T= 2.0041 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 737 NBasis= 741 NAE= 83 NBE= 83 NFC= 0 NFV= 0 NROrb= 737 NOA= 83 NOB= 83 NVA= 654 NVB= 654 **** Warning!!: The largest alpha MO coefficient is 0.16849942D+03 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= 43 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= 1.81D-12 3.33D-08 XBig12= 1.09D+03 4.82D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.81D-12 3.33D-08 XBig12= 3.61D+00 5.71D-01. 3 vectors produced by pass 2 Test12= 1.81D-12 3.33D-08 XBig12= 1.38D-02 4.60D-02. 3 vectors produced by pass 3 Test12= 1.81D-12 3.33D-08 XBig12= 5.03D-05 1.79D-03. 3 vectors produced by pass 4 Test12= 1.81D-12 3.33D-08 XBig12= 1.34D-07 9.64D-05. 3 vectors produced by pass 5 Test12= 1.81D-12 3.33D-08 XBig12= 5.26D-10 4.53D-06. 3 vectors produced by pass 6 Test12= 1.81D-12 3.33D-08 XBig12= 1.64D-12 2.11D-07. InvSVY: IOpt=1 It= 1 EMax= 6.75D-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 = 155.9056 Anisotropy = 44.1425 XX= 141.5043 YX= -0.0000 ZX= 0.0000 XY= -0.0000 YY= 175.6458 ZY= 15.6721 XZ= -0.0000 YZ= 21.0338 ZZ= 150.5667 Eigenvalues: 140.8785 141.5043 185.3340 2 C Isotropic = -16.9972 Anisotropy = 164.3661 XX= 92.5802 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= -101.8040 ZY= -1.9562 XZ= -0.0000 YZ= -4.7647 ZZ= -41.7678 Eigenvalues: -101.9915 -41.5803 92.5802 3 C Isotropic = 47.6316 Anisotropy = 165.9777 XX= 158.2834 YX= 0.0000 ZX= -0.0000 XY= 0.0000 YY= -24.8410 ZY= 26.8260 XZ= -0.0000 YZ= 17.4090 ZZ= 9.4524 Eigenvalues: -35.6798 20.2913 158.2834 4 C Isotropic = 47.2039 Anisotropy = 181.3161 XX= 168.0813 YX= -0.0000 ZX= 0.0000 XY= -0.0000 YY= -13.9901 ZY= -48.4431 XZ= -0.0000 YZ= -33.4507 ZZ= -12.4796 Eigenvalues: -54.1887 27.7190 168.0813 5 C Isotropic = 62.5927 Anisotropy = 144.5727 XX= 158.9745 YX= 0.0000 ZX= -0.0000 XY= -0.0000 YY= 50.4454 ZY= 15.7900 XZ= -0.0000 YZ= 15.7498 ZZ= -21.6418 Eigenvalues: -24.9407 53.7443 158.9745 6 C Isotropic = 13.5643 Anisotropy = 142.5126 XX= 108.5727 YX= -0.0000 ZX= -0.0000 XY= 0.0000 YY= -65.5546 ZY= 15.5613 XZ= 0.0000 YZ= 22.8733 ZZ= -2.3251 Eigenvalues: -70.9371 3.0574 108.5727 7 C Isotropic = 70.6590 Anisotropy = 154.3357 XX= 173.5495 YX= 0.0000 ZX= -0.0000 XY= 0.0000 YY= 22.7259 ZY= -46.0576 XZ= -0.0000 YZ= -28.5217 ZZ= 15.7016 Eigenvalues: -18.2409 56.6684 173.5495 8 C Isotropic = 46.6998 Anisotropy = 199.9560 XX= 180.0038 YX= -0.0000 ZX= 0.0000 XY= 0.0000 YY= 18.7541 ZY= 16.8440 XZ= 0.0000 YZ= 5.5647 ZZ= -58.6584 Eigenvalues: -60.2475 20.3431 180.0038 9 H Isotropic = 23.3209 Anisotropy = 7.6605 XX= 19.0834 YX= 0.0000 ZX= -0.0000 XY= -0.0000 YY= 28.4275 ZY= 0.1383 XZ= -0.0000 YZ= -0.2383 ZZ= 22.4519 Eigenvalues: 19.0834 22.4515 28.4279 10 H Isotropic = 24.9539 Anisotropy = 9.1381 XX= 20.1191 YX= -0.0000 ZX= 0.0000 XY= 0.0000 YY= 27.8913 ZY= -3.8259 XZ= -0.0000 YZ= -3.4494 ZZ= 26.8513 Eigenvalues: 20.1191 23.6967 31.0459 11 O Isotropic = 188.7358 Anisotropy = 66.7306 XX= 231.1406 YX= 0.0000 ZX= -0.0000 XY= -0.0000 YY= 191.6624 ZY= -45.0207 XZ= -0.0000 YZ= -77.1741 ZZ= 143.4045 Eigenvalues: 101.8440 231.1406 233.2229 12 C Isotropic = 115.4978 Anisotropy = 59.3724 XX= 90.3351 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= 140.4023 ZY= 30.3664 XZ= 0.0000 YZ= 17.6816 ZZ= 115.7561 Eigenvalues: 90.3351 101.0790 155.0794 13 C Isotropic = 149.2118 Anisotropy = 30.0205 XX= 124.5794 YX= 0.0000 ZX= -0.0000 XY= 0.0000 YY= 169.2254 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 153.8306 Eigenvalues: 124.5794 153.8306 169.2254 14 C Isotropic = 115.4978 Anisotropy = 59.3724 XX= 90.3351 YX= 0.0000 ZX= -0.0000 XY= 0.0000 YY= 140.4023 ZY= -30.3664 XZ= 0.0000 YZ= -17.6816 ZZ= 115.7561 Eigenvalues: 90.3351 101.0790 155.0794 15 O Isotropic = 188.7358 Anisotropy = 66.7306 XX= 231.1406 YX= -0.0000 ZX= -0.0000 XY= 0.0000 YY= 191.6624 ZY= 45.0207 XZ= -0.0000 YZ= 77.1741 ZZ= 143.4045 Eigenvalues: 101.8440 231.1406 233.2229 16 C Isotropic = 13.5643 Anisotropy = 142.5126 XX= 108.5727 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= -65.5546 ZY= -15.5613 XZ= 0.0000 YZ= -22.8733 ZZ= -2.3251 Eigenvalues: -70.9371 3.0574 108.5727 17 C Isotropic = 70.6590 Anisotropy = 154.3357 XX= 173.5495 YX= -0.0000 ZX= 0.0000 XY= 0.0000 YY= 22.7259 ZY= 46.0576 XZ= -0.0000 YZ= 28.5217 ZZ= 15.7016 Eigenvalues: -18.2409 56.6684 173.5495 18 C Isotropic = 46.6998 Anisotropy = 199.9560 XX= 180.0038 YX= 0.0000 ZX= 0.0000 XY= -0.0000 YY= 18.7541 ZY= -16.8440 XZ= -0.0000 YZ= -5.5647 ZZ= -58.6584 Eigenvalues: -60.2475 20.3431 180.0038 19 C Isotropic = 47.6316 Anisotropy = 165.9777 XX= 158.2834 YX= 0.0000 ZX= -0.0000 XY= 0.0000 YY= -24.8410 ZY= -26.8260 XZ= -0.0000 YZ= -17.4090 ZZ= 9.4524 Eigenvalues: -35.6798 20.2913 158.2834 20 C Isotropic = 47.2039 Anisotropy = 181.3161 XX= 168.0813 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= -13.9901 ZY= 48.4431 XZ= -0.0000 YZ= 33.4507 ZZ= -12.4796 Eigenvalues: -54.1887 27.7190 168.0813 21 C Isotropic = 62.5927 Anisotropy = 144.5727 XX= 158.9745 YX= 0.0000 ZX= 0.0000 XY= -0.0000 YY= 50.4454 ZY= -15.7900 XZ= -0.0000 YZ= -15.7498 ZZ= -21.6418 Eigenvalues: -24.9407 53.7443 158.9745 22 H Isotropic = 24.7300 Anisotropy = 7.3862 XX= 20.8017 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= 29.3182 ZY= -1.5220 XZ= 0.0000 YZ= -1.2174 ZZ= 24.0702 Eigenvalues: 20.8017 23.7342 29.6542 23 H Isotropic = 23.9099 Anisotropy = 8.4044 XX= 20.1912 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= 27.6587 ZY= 4.0385 XZ= -0.0000 YZ= 2.4251 ZZ= 23.8799 Eigenvalues: 20.1912 22.0258 29.5129 24 C Isotropic = -16.9972 Anisotropy = 164.3661 XX= 92.5802 YX= 0.0000 ZX= 0.0000 XY= -0.0000 YY= -101.8040 ZY= 1.9562 XZ= -0.0000 YZ= 4.7647 ZZ= -41.7678 Eigenvalues: -101.9915 -41.5803 92.5802 25 C Isotropic = 155.9056 Anisotropy = 44.1425 XX= 141.5043 YX= -0.0000 ZX= 0.0000 XY= -0.0000 YY= 175.6458 ZY= -15.6721 XZ= -0.0000 YZ= -21.0338 ZZ= 150.5667 Eigenvalues: 140.8785 141.5043 185.3340 26 H Isotropic = 29.8028 Anisotropy = 6.3336 XX= 26.3562 YX= -0.0000 ZX= 0.0000 XY= 0.0000 YY= 33.4322 ZY= 3.5529 XZ= 0.0000 YZ= -0.3203 ZZ= 29.6200 Eigenvalues: 26.3562 29.0270 34.0252 27 H Isotropic = 29.2478 Anisotropy = 4.4697 XX= 28.2788 YX= -1.7230 ZX= 3.5948 XY= -1.3290 YY= 30.2292 ZY= -0.8598 XZ= 2.2881 YZ= 1.0084 ZZ= 29.2354 Eigenvalues: 25.4606 30.0552 32.2276 28 H Isotropic = 29.2478 Anisotropy = 4.4697 XX= 28.2788 YX= 1.7230 ZX= -3.5948 XY= 1.3290 YY= 30.2292 ZY= -0.8598 XZ= -2.2881 YZ= 1.0084 ZZ= 29.2354 Eigenvalues: 25.4606 30.0552 32.2276 29 O Isotropic = -281.6827 Anisotropy = 942.2881 XX= 346.5094 YX= -0.0000 ZX= -0.0000 XY= 0.0000 YY= -397.7012 ZY= -149.7704 XZ= -0.0000 YZ= -106.6020 ZZ= -793.8563 Eigenvalues: -831.7160 -359.8414 346.5094 30 H Isotropic = 23.3209 Anisotropy = 7.6605 XX= 19.0834 YX= -0.0000 ZX= -0.0000 XY= 0.0000 YY= 28.4275 ZY= -0.1383 XZ= -0.0000 YZ= 0.2383 ZZ= 22.4519 Eigenvalues: 19.0834 22.4515 28.4279 31 H Isotropic = 24.9539 Anisotropy = 9.1381 XX= 20.1191 YX= 0.0000 ZX= 0.0000 XY= -0.0000 YY= 27.8913 ZY= 3.8259 XZ= -0.0000 YZ= 3.4494 ZZ= 26.8513 Eigenvalues: 20.1191 23.6967 31.0459 32 H Isotropic = 27.9404 Anisotropy = 4.9260 XX= 25.0234 YX= -0.9227 ZX= 2.8018 XY= -0.9505 YY= 30.6882 ZY= -1.1776 XZ= 3.3738 YZ= 0.5322 ZZ= 28.1096 Eigenvalues: 23.0625 29.5343 31.2244 33 H Isotropic = 27.9404 Anisotropy = 4.9260 XX= 25.0234 YX= 0.9227 ZX= -2.8018 XY= 0.9505 YY= 30.6882 ZY= -1.1776 XZ= -3.3738 YZ= 0.5322 ZZ= 28.1096 Eigenvalues: 23.0625 29.5343 31.2244 34 H Isotropic = 29.4168 Anisotropy = 4.8087 XX= 28.1957 YX= 0.0000 ZX= 3.6157 XY= -0.0000 YY= 30.6185 ZY= 0.0000 XZ= 3.8958 YZ= 0.0000 ZZ= 29.4362 Eigenvalues: 25.0093 30.6185 32.6226 35 H Isotropic = 29.4168 Anisotropy = 4.8087 XX= 28.1957 YX= -0.0000 ZX= -3.6157 XY= 0.0000 YY= 30.6185 ZY= -0.0000 XZ= -3.8958 YZ= 0.0000 ZZ= 29.4362 Eigenvalues: 25.0093 30.6185 32.6226 36 H Isotropic = 27.9404 Anisotropy = 4.9260 XX= 25.0234 YX= 0.9227 ZX= 2.8018 XY= 0.9505 YY= 30.6882 ZY= 1.1776 XZ= 3.3738 YZ= -0.5322 ZZ= 28.1096 Eigenvalues: 23.0625 29.5343 31.2244 37 H Isotropic = 27.9404 Anisotropy = 4.9260 XX= 25.0234 YX= -0.9227 ZX= -2.8018 XY= -0.9505 YY= 30.6882 ZY= 1.1776 XZ= -3.3738 YZ= -0.5322 ZZ= 28.1096 Eigenvalues: 23.0625 29.5343 31.2244 38 H Isotropic = 24.7300 Anisotropy = 7.3862 XX= 20.8017 YX= -0.0000 ZX= -0.0000 XY= -0.0000 YY= 29.3182 ZY= 1.5220 XZ= 0.0000 YZ= 1.2174 ZZ= 24.0702 Eigenvalues: 20.8017 23.7342 29.6542 39 H Isotropic = 23.9099 Anisotropy = 8.4044 XX= 20.1912 YX= -0.0000 ZX= -0.0000 XY= 0.0000 YY= 27.6587 ZY= -4.0385 XZ= 0.0000 YZ= -2.4251 ZZ= 23.8799 Eigenvalues: 20.1912 22.0258 29.5129 40 O Isotropic = -281.6827 Anisotropy = 942.2881 XX= 346.5094 YX= 0.0000 ZX= -0.0000 XY= 0.0000 YY= -397.7012 ZY= 149.7704 XZ= -0.0000 YZ= 106.6020 ZZ= -793.8563 Eigenvalues: -831.7160 -359.8414 346.5094 41 H Isotropic = 29.8028 Anisotropy = 6.3336 XX= 26.3562 YX= 0.0000 ZX= -0.0000 XY= -0.0000 YY= 33.4322 ZY= -3.5529 XZ= 0.0000 YZ= 0.3203 ZZ= 29.6200 Eigenvalues: 26.3562 29.0270 34.0252 42 H Isotropic = 29.2478 Anisotropy = 4.4697 XX= 28.2788 YX= -1.7230 ZX= -3.5948 XY= -1.3290 YY= 30.2292 ZY= 0.8598 XZ= -2.2881 YZ= -1.0084 ZZ= 29.2354 Eigenvalues: 25.4606 30.0552 32.2276 43 H Isotropic = 29.2478 Anisotropy = 4.4697 XX= 28.2788 YX= 1.7230 ZX= 3.5948 XY= 1.3290 YY= 30.2292 ZY= 0.8598 XZ= 2.2881 YZ= -1.0084 ZZ= 29.2354 Eigenvalues: 25.4606 30.0552 32.2276 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 (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A2) (A2) (B1) (B2) (A1) (B1) (A2) Virtual (A2) (B1) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (B2) (A1) (A1) (A2) (B1) (A1) (B2) (A2) (B2) (B1) (B2) (B1) (A1) (A2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (A1) (A2) (A1) (A2) (B2) (B1) (B2) (A1) (B2) (A1) (B1) (B2) (B1) (B2) (A1) (A1) (A2) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (A2) (B2) (B1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B2) (A1) (B2) (B1) (A1) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (A2) (B1) (B1) (A1) (B2) (A2) (A2) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (B2) (B1) (A1) (A2) (B1) (A2) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (B1) (A1) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (A2) (B2) (B2) (B1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (A2) (B2) (A2) (B1) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A2) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B2) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (A2) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B1) (A2) (B2) (A1) (A2) (A1) (B1) (B2) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B1) (A2) (B2) (B2) (A1) (A1) (A2) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (A2) (B1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (B2) (B1) (A2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (B1) (A2) (B1) (A2) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (B1) (A2) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A2) (B1) (A2) (B2) (B1) (A1) (B2) (A1) (B1) (A2) (A2) (B1) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (A2) (B1) (A1) (B2) (A1) (B2) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (B1) (A2) (B2) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A2) (B1) (B1) (A2) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.17823 -19.17823 -19.10917 -19.10917 -10.26266 Alpha occ. eigenvalues -- -10.26266 -10.25760 -10.25760 -10.25302 -10.25301 Alpha occ. eigenvalues -- -10.19650 -10.19614 -10.19614 -10.19126 -10.19126 Alpha occ. eigenvalues -- -10.19035 -10.19035 -10.18721 -10.18721 -10.18712 Alpha occ. eigenvalues -- -10.18712 -10.17521 -10.17521 -1.09440 -1.09322 Alpha occ. eigenvalues -- -1.04345 -1.04345 -0.87920 -0.87712 -0.82973 Alpha occ. eigenvalues -- -0.78902 -0.77771 -0.77438 -0.76725 -0.74402 Alpha occ. eigenvalues -- -0.73531 -0.71358 -0.65844 -0.63476 -0.63316 Alpha occ. eigenvalues -- -0.62211 -0.61336 -0.56822 -0.56816 -0.56201 Alpha occ. eigenvalues -- -0.55020 -0.53132 -0.50427 -0.50291 -0.49161 Alpha occ. eigenvalues -- -0.48815 -0.48243 -0.46766 -0.46642 -0.45055 Alpha occ. eigenvalues -- -0.45011 -0.44365 -0.44285 -0.43750 -0.43656 Alpha occ. eigenvalues -- -0.42618 -0.42524 -0.42024 -0.41393 -0.40977 Alpha occ. eigenvalues -- -0.40072 -0.38781 -0.38615 -0.38252 -0.38182 Alpha occ. eigenvalues -- -0.37552 -0.37079 -0.36567 -0.34982 -0.34860 Alpha occ. eigenvalues -- -0.33819 -0.33645 -0.27738 -0.27728 -0.25750 Alpha occ. eigenvalues -- -0.25750 -0.24698 -0.24569 Alpha virt. eigenvalues -- -0.06279 -0.06278 -0.03073 -0.03061 -0.01485 Alpha virt. eigenvalues -- -0.00235 -0.00033 0.00691 0.01496 0.01497 Alpha virt. eigenvalues -- 0.02373 0.02377 0.02639 0.02884 0.03263 Alpha virt. eigenvalues -- 0.03267 0.03950 0.04239 0.04544 0.04732 Alpha virt. eigenvalues -- 0.05094 0.05406 0.05904 0.06091 0.06111 Alpha virt. eigenvalues -- 0.06286 0.07304 0.07915 0.07980 0.08259 Alpha virt. eigenvalues -- 0.08393 0.08825 0.08987 0.09285 0.09352 Alpha virt. eigenvalues -- 0.09719 0.10854 0.11221 0.11461 0.11991 Alpha virt. eigenvalues -- 0.12201 0.12437 0.12654 0.12879 0.13050 Alpha virt. eigenvalues -- 0.13254 0.13613 0.13861 0.13940 0.13998 Alpha virt. eigenvalues -- 0.14691 0.15063 0.15078 0.15137 0.15686 Alpha virt. eigenvalues -- 0.15899 0.15953 0.16009 0.16754 0.17098 Alpha virt. eigenvalues -- 0.17628 0.18250 0.18651 0.18963 0.18987 Alpha virt. eigenvalues -- 0.19072 0.19299 0.19841 0.19994 0.20039 Alpha virt. eigenvalues -- 0.20239 0.20414 0.20443 0.20771 0.21014 Alpha virt. eigenvalues -- 0.21184 0.21271 0.21363 0.21434 0.21916 Alpha virt. eigenvalues -- 0.21959 0.22414 0.22949 0.23047 0.23101 Alpha virt. eigenvalues -- 0.23145 0.23309 0.23722 0.24151 0.24622 Alpha virt. eigenvalues -- 0.25014 0.25554 0.26282 0.26289 0.26532 Alpha virt. eigenvalues -- 0.27343 0.27493 0.28447 0.28526 0.28588 Alpha virt. eigenvalues -- 0.28638 0.28777 0.28825 0.29281 0.29517 Alpha virt. eigenvalues -- 0.30272 0.30627 0.30982 0.31129 0.31402 Alpha virt. eigenvalues -- 0.32353 0.32715 0.32766 0.32886 0.33047 Alpha virt. eigenvalues -- 0.33360 0.34394 0.35182 0.35350 0.35667 Alpha virt. eigenvalues -- 0.36155 0.36393 0.37260 0.37889 0.38033 Alpha virt. eigenvalues -- 0.38303 0.38826 0.39635 0.41014 0.41440 Alpha virt. eigenvalues -- 0.41461 0.41633 0.42310 0.43321 0.44107 Alpha virt. eigenvalues -- 0.44271 0.44360 0.45531 0.46972 0.47152 Alpha virt. eigenvalues -- 0.47696 0.47951 0.48324 0.48409 0.48522 Alpha virt. eigenvalues -- 0.49343 0.49967 0.50566 0.50899 0.51562 Alpha virt. eigenvalues -- 0.52014 0.52161 0.52803 0.53137 0.53405 Alpha virt. eigenvalues -- 0.54493 0.54561 0.54623 0.54709 0.54991 Alpha virt. eigenvalues -- 0.55780 0.55817 0.55986 0.56781 0.57357 Alpha virt. eigenvalues -- 0.57418 0.57561 0.57941 0.58298 0.59333 Alpha virt. eigenvalues -- 0.59719 0.59785 0.60172 0.61250 0.61271 Alpha virt. eigenvalues -- 0.61458 0.61736 0.62258 0.62519 0.63147 Alpha virt. eigenvalues -- 0.63976 0.64239 0.65204 0.65938 0.65975 Alpha virt. eigenvalues -- 0.66111 0.66692 0.66897 0.67021 0.67566 Alpha virt. eigenvalues -- 0.67847 0.67897 0.68233 0.69010 0.69044 Alpha virt. eigenvalues -- 0.69484 0.69544 0.70517 0.70876 0.71253 Alpha virt. eigenvalues -- 0.71413 0.71567 0.72162 0.74059 0.74462 Alpha virt. eigenvalues -- 0.74568 0.75118 0.75355 0.76300 0.76645 Alpha virt. eigenvalues -- 0.76854 0.76925 0.77417 0.77423 0.77482 Alpha virt. eigenvalues -- 0.78049 0.80018 0.81027 0.81677 0.81822 Alpha virt. eigenvalues -- 0.82602 0.82831 0.83239 0.83663 0.83916 Alpha virt. eigenvalues -- 0.84394 0.85010 0.85047 0.85673 0.86024 Alpha virt. eigenvalues -- 0.86396 0.86710 0.87177 0.87566 0.89482 Alpha virt. eigenvalues -- 0.90412 0.90954 0.91706 0.92140 0.92186 Alpha virt. eigenvalues -- 0.94008 0.94516 0.95491 0.95810 0.95920 Alpha virt. eigenvalues -- 0.97090 0.98186 0.98824 0.99172 1.00109 Alpha virt. eigenvalues -- 1.00802 1.01926 1.03216 1.03265 1.03440 Alpha virt. eigenvalues -- 1.04676 1.04998 1.05353 1.06381 1.07746 Alpha virt. eigenvalues -- 1.08605 1.09350 1.09851 1.10547 1.11245 Alpha virt. eigenvalues -- 1.11961 1.12095 1.12462 1.12616 1.13525 Alpha virt. eigenvalues -- 1.13608 1.14708 1.15413 1.15425 1.15535 Alpha virt. eigenvalues -- 1.17226 1.18364 1.18515 1.18870 1.19331 Alpha virt. 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0.000080 0.000625 0.000625 0.010039 9 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000051 10 H -0.000000 -0.000009 -0.000009 -0.000003 -0.000003 -0.001345 11 O 0.000001 -0.000621 -0.000621 0.004992 0.004992 -0.036279 12 C -0.003370 -0.011539 -0.011539 -0.068843 -0.068843 0.488222 13 C 0.004373 -0.111376 -0.111376 0.483849 0.483849 -0.111376 14 C 0.011794 0.488222 0.488222 -0.068843 -0.068843 -0.011539 15 O -0.009753 -0.036279 -0.036279 0.004992 0.004992 -0.000621 16 C -0.126650 -0.063600 -0.063600 -0.000523 -0.000523 -0.005941 17 C 0.449309 0.079622 0.079622 0.011763 0.011763 0.002339 18 C -0.001488 0.010039 0.010039 0.000625 0.000625 0.000080 19 C 0.019794 0.005016 0.005016 0.000316 0.000316 0.000003 20 C -0.007210 -0.005785 -0.005785 -0.001454 -0.001454 -0.000134 21 C -0.004293 -0.012559 -0.012559 -0.008931 -0.008931 -0.000969 22 H -0.000381 0.000112 0.000112 0.000035 0.000035 0.000000 23 H 0.000124 -0.000001 -0.000001 0.000000 0.000000 -0.000000 24 C 0.003076 0.000406 0.000406 0.000026 0.000026 0.000001 25 C 0.000051 -0.000014 -0.000014 -0.000001 -0.000001 -0.000000 26 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 27 H -0.000001 0.000000 0.000000 -0.000000 0.000000 -0.000000 28 H -0.000001 0.000000 0.000000 0.000000 -0.000000 0.000000 29 O 0.000260 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 30 H -0.005682 0.000051 0.000051 0.000000 0.000000 0.000000 31 H 0.579407 -0.001345 -0.001345 -0.000003 -0.000003 -0.000009 32 H -0.001345 0.595164 -0.063694 0.007442 -0.007780 0.003356 33 H -0.001345 -0.063694 0.595164 -0.007780 0.007442 0.000265 34 H -0.000003 0.007442 -0.007780 0.545196 -0.037724 0.007442 35 H -0.000003 -0.007780 0.007442 -0.037724 0.545196 -0.007780 36 H -0.000009 0.003356 0.000265 0.007442 -0.007780 0.595164 37 H -0.000009 0.000265 0.003356 -0.007780 0.007442 -0.063694 38 H -0.000000 0.000000 0.000000 0.000035 0.000035 0.000112 39 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000001 40 O -0.000000 -0.000000 -0.000000 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0.000060 -0.000001 0.000001 14 C -0.011539 -0.001199 0.000062 -0.000014 -0.000000 0.000002 15 O -0.000621 -0.000001 0.000000 0.000000 -0.000000 -0.000000 16 C -0.005941 -0.000027 0.000000 0.000000 -0.000000 0.000000 17 C 0.002339 -0.000005 0.000000 -0.000000 -0.000000 0.000000 18 C 0.000080 -0.000000 0.000000 0.000000 -0.000000 0.000000 19 C 0.000003 -0.000000 0.000000 0.000000 -0.000000 0.000000 20 C -0.000134 -0.000000 0.000000 -0.000000 -0.000000 0.000000 21 C -0.000969 -0.000002 -0.000000 0.000000 -0.000000 -0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 23 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 24 C 0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000000 25 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 26 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 28 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 29 O -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 30 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 31 H -0.000009 -0.000000 -0.000000 -0.000000 0.000000 0.000000 32 H 0.000265 0.000000 -0.000000 -0.000000 -0.000000 0.000000 33 H 0.003356 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 34 H -0.007780 0.000035 0.000000 -0.000000 0.000000 0.000000 35 H 0.007442 0.000035 0.000000 -0.000000 0.000000 -0.000000 36 H -0.063694 0.000112 -0.000001 -0.000000 -0.000000 0.000000 37 H 0.595164 0.000112 -0.000001 -0.000000 -0.000000 0.000000 38 H 0.000112 0.563862 -0.006485 0.000002 -0.000001 -0.000002 39 H -0.000001 -0.006485 0.585217 0.000377 0.000089 -0.000757 40 O -0.000000 0.000002 0.000377 8.298046 0.003890 0.002458 41 H -0.000000 -0.000001 0.000089 0.003890 0.509242 -0.021816 42 H 0.000000 -0.000002 -0.000757 0.002458 -0.021816 0.551607 43 H 0.000000 -0.000002 -0.000757 0.002458 -0.021816 -0.035031 43 1 C 0.389568 2 C -0.039114 3 C 0.001272 4 C -0.007881 5 C 0.007677 6 C 0.004233 7 C 0.001863 8 C 0.008314 9 H 0.000005 10 H -0.000001 11 O 0.000002 12 C 0.000197 13 C 0.000001 14 C 0.000002 15 O -0.000000 16 C 0.000000 17 C 0.000000 18 C 0.000000 19 C 0.000000 20 C 0.000000 21 C -0.000000 22 H -0.000000 23 H 0.000000 24 C -0.000000 25 C 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 O -0.000000 30 H 0.000000 31 H 0.000000 32 H -0.000000 33 H 0.000000 34 H -0.000000 35 H 0.000000 36 H 0.000000 37 H 0.000000 38 H -0.000002 39 H -0.000757 40 O 0.002458 41 H -0.021816 42 H -0.035031 43 H 0.551607 Mulliken charges: 1 1 C -0.496431 2 C 0.241052 3 C 1.044757 4 C -0.765487 5 C -0.224900 6 C 0.440142 7 C -0.310860 8 C -0.031609 9 H 0.126917 10 H 0.093507 11 O -0.432857 12 C -0.000429 13 C -0.432184 14 C -0.000429 15 O -0.432857 16 C 0.440142 17 C -0.310860 18 C -0.031609 19 C 1.044757 20 C -0.765487 21 C -0.224900 22 H 0.092849 23 H 0.096844 24 C 0.241052 25 C -0.496431 26 H 0.150166 27 H 0.137403 28 H 0.137403 29 O -0.474782 30 H 0.126917 31 H 0.093507 32 H 0.129529 33 H 0.129529 34 H 0.133348 35 H 0.133348 36 H 0.129529 37 H 0.129529 38 H 0.092849 39 H 0.096844 40 O -0.474782 41 H 0.150166 42 H 0.137403 43 H 0.137403 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.071458 2 C 0.241052 3 C 1.044757 4 C -0.668643 5 C -0.132051 6 C 0.440142 7 C -0.217353 8 C 0.095308 11 O -0.432857 12 C 0.258629 13 C -0.165488 14 C 0.258629 15 O -0.432857 16 C 0.440142 17 C -0.217353 18 C 0.095308 19 C 1.044757 20 C -0.668643 21 C -0.132051 24 C 0.241052 25 C -0.071458 29 O -0.474782 40 O -0.474782 Electronic spatial extent (au): = 20148.8598 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 4.3470 Tot= 4.3470 Quadrupole moment (field-independent basis, Debye-Ang): XX= -138.7765 YY= -171.7040 ZZ= -143.9581 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 12.7031 YY= -20.2245 ZZ= 7.5214 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 30.6527 XYY= 0.0000 XXY= 0.0000 XXZ= -1.5321 XZZ= 0.0000 YZZ= -0.0000 YYZ= 408.7271 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -186.2811 YYYY= -27818.5925 ZZZZ= -1152.3231 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -4461.4149 XXZZ= -227.8741 YYZZ= -5310.1463 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 1.634545892637D+03 E-N=-5.686611869031D+03 KE= 1.033054941822D+03 Symmetry A1 KE= 5.134401096243D+02 Symmetry A2 KE= 1.901395929436D+01 Symmetry B1 KE= 2.084476911151D+01 Symmetry B2 KE= 4.797561037916D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\SP\RB3LYP\6-311+G(2d,p)\C19H20O4\CESCHWARZ\09-Oct -2019\0\\#N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity\\C19H20O4\\0,1\C \C,1,1.517057286\C,2,1.491590374,1,118.9074919\C,3,1.402057265,2,123.0 380009,1,0.,0\C,4,1.382201279,3,121.0541363,2,180.,0\C,5,1.39853574,4, 120.0377889,3,0.,0\C,6,1.398577388,5,119.7241557,4,0.,0\C,7,1.38673971 4,6,119.493463,5,0.,0\H,8,1.082615513,7,120.2729389,6,180.,0\H,7,1.080 806641,6,121.0839097,5,180.,0\O,6,1.359196245,5,115.7047933,4,180.,0\C ,11,1.427099554,6,119.0605052,5,180.,0\C,12,1.519431654,11,107.2793705 ,6,180.,0\C,13,1.519431654,12,111.6462497,11,180.,0\O,14,1.427099554,1 3,107.2793705,12,180.,0\C,15,1.359196245,14,119.0605052,13,180.,0\C,16 ,1.398577388,15,124.5710509,14,0.,0\C,17,1.386739714,16,119.493463,15, 180.,0\C,18,1.396524623,17,121.5206079,16,0.,0\C,19,1.402057265,18,118 .1698481,17,0.,0\C,16,1.39853574,17,119.7241557,18,0.,0\H,21,1.0826241 03,16,118.6654434,17,180.,0\H,20,1.08242418,21,118.5992309,16,180.,0\C ,19,1.491590374,20,123.0380009,21,180.,0\C,24,1.517057286,19,118.90749 19,20,0.,0\H,25,1.087782617,24,108.6759621,19,180.,0\H,25,1.093152548, 24,110.9906078,19,-59.70020524,0\H,25,1.093152548,24,110.9906078,19,59 .70020524,0\O,24,1.217690756,25,120.233324,26,0.,0\H,18,1.082615513,19 ,118.2064533,20,180.,0\H,17,1.080806641,16,121.0839097,21,180.,0\H,14, 1.096074205,13,111.0190776,12,-60.21151989,0\H,14,1.096074205,13,111.0 190776,12,60.21151989,0\H,13,1.092267737,12,109.4313291,11,-58.6988220 2,0\H,13,1.092267737,12,109.4313291,11,58.69882202,0\H,12,1.096074205, 13,111.0190776,14,60.21151989,0\H,12,1.096074205,13,111.0190776,14,-60 .21151989,0\H,5,1.082624103,4,121.2967677,3,180.,0\H,4,1.08242418,3,12 0.3466328,8,180.,0\O,2,1.217690756,1,120.233324,3,180.,0\H,1,1.0877826 17,2,108.6759621,3,180.,0\H,1,1.093152548,2,110.9906078,3,-59.70020524 ,0\H,1,1.093152548,2,110.9906078,3,59.70020524,0\\Version=ES64L-G16Rev C.01\State=1-A1\HF=-1037.271978\RMSD=2.017e-09\Dipole=1.2898419,0.,-1. 1230578\Quadrupole=-3.3031126,9.444408,-6.1412954,0.,-10.2160974,0.\PG =C02V [C2(C1),SGV(C18H10O4),SGV'(H2),X(H8)]\\@ The archive entry for this job was punched. THE NUMBERS ARE MEANINGLESS, BUT THE TRENDS ARE IMPORTANT. -- LARRY BURGGRAF Job cpu time: 0 days 1 hours 42 minutes 56.9 seconds. Elapsed time: 0 days 0 hours 17 minutes 51.4 seconds. File lengths (MBytes): RWF= 317 Int= 0 D2E= 0 Chk= 43 Scr= 1 Normal termination of Gaussian 16 at Wed Oct 9 21:26:57 2019.