Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/379302/Gau-19899.inp" -scrdir="/scratch/webmo-13362/379302/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 19900. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 1-Jun-2019 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. --------------------------------------- #N B3LYP/6-31G(d) NMR Geom=Connectivity --------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,8,3; 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; -------------------------------- C17H18O2 R,R hydrobenzoin acetal -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 O 1 B4 2 A3 3 D2 0 C 4 B5 5 A4 1 D3 0 H 6 B6 4 A5 5 D4 0 H 6 B7 4 A6 5 D5 0 H 6 B8 4 A7 5 D6 0 C 4 B9 5 A8 1 D7 0 H 10 B10 4 A9 5 D8 0 H 10 B11 4 A10 5 D9 0 H 10 B12 4 A11 5 D10 0 H 2 B13 1 A12 5 D11 0 C 2 B14 1 A13 5 D12 0 C 15 B15 2 A14 1 D13 0 C 16 B16 15 A15 2 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 H 20 B20 19 A19 18 D18 0 H 19 B21 18 A20 17 D19 0 H 18 B22 17 A21 16 D20 0 H 17 B23 16 A22 15 D21 0 H 16 B24 15 A23 2 D22 0 H 1 B25 2 A24 3 D23 0 C 1 B26 2 A25 3 D24 0 C 27 B27 1 A26 2 D25 0 C 28 B28 27 A27 1 D26 0 C 29 B29 28 A28 27 D27 0 C 30 B30 29 A29 28 D28 0 C 31 B31 30 A30 29 D29 0 H 32 B32 31 A31 30 D30 0 H 31 B33 30 A32 29 D31 0 H 30 B34 29 A33 28 D32 0 H 29 B35 28 A34 27 D33 0 H 28 B36 27 A35 1 D34 0 Variables: B1 1.55321 B2 1.42524 B3 1.43363 B4 1.42524 B5 1.52654 B6 1.09444 B7 1.09464 B8 1.09405 B9 1.52654 B10 1.09405 B11 1.09444 B12 1.09464 B13 1.10095 B14 1.50902 B15 1.40048 B16 1.39473 B17 1.39673 B18 1.39571 B19 1.39558 B20 1.08731 B21 1.08683 B22 1.08681 B23 1.08701 B24 1.0852 B25 1.10095 B26 1.50902 B27 1.40048 B28 1.39473 B29 1.39673 B30 1.39571 B31 1.39558 B32 1.08731 B33 1.08683 B34 1.08681 B35 1.08701 B36 1.0852 A1 101.63425 A2 108.57388 A3 101.63425 A4 108.12652 A5 110.33656 A6 110.26826 A7 110.04355 A8 110.50559 A9 110.04355 A10 110.33656 A11 110.26826 A12 108.26658 A13 115.455 A14 121.08263 A15 120.37871 A16 120.26922 A17 119.64575 A18 120.07045 A19 119.86157 A20 120.17771 A21 120.18469 A22 119.69583 A23 119.10716 A24 108.26658 A25 115.455 A26 121.08263 A27 120.37871 A28 120.26922 A29 119.64575 A30 120.07045 A31 119.86157 A32 120.17771 A33 120.18469 A34 119.69583 A35 119.10716 D1 29.70594 D2 -35.85977 D3 -131.1245 D4 -178.82669 D5 -58.58699 D6 61.19164 D7 104.68649 D8 -54.82048 D9 65.16119 D10 -174.59911 D11 80.46494 D12 -156.06613 D13 82.66499 D14 -177.63187 D15 0.2317 D16 -0.31993 D17 -0.02495 D18 -179.49662 D19 -179.52437 D20 -179.87272 D21 -179.48064 D22 3.76763 D23 80.46494 D24 -156.06613 D25 82.66499 D26 -177.63187 D27 0.2317 D28 -0.31993 D29 -0.02495 D30 -179.49662 D31 -179.52437 D32 -179.87272 D33 -179.48064 D34 3.76763 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 1.553207 3 8 0 1.395961 0.000000 1.840626 4 6 0 2.081266 0.673430 0.776603 5 8 0 1.131361 0.817759 -0.287419 6 6 0 2.515001 2.068734 1.218561 7 1 0 3.258603 2.000282 2.018671 8 1 0 2.951812 2.614606 0.376274 9 1 0 1.651846 2.630177 1.588285 10 6 0 3.250162 -0.203316 0.334646 11 1 0 2.879511 -1.163979 -0.035078 12 1 0 3.812717 0.287766 -0.465464 13 1 0 3.923950 -0.389834 1.176933 14 1 0 -0.463622 0.937050 1.898287 15 6 0 -0.685510 -1.177524 2.201787 16 6 0 -0.019013 -2.397100 2.374284 17 6 0 -0.682079 -3.490722 2.930709 18 6 0 -2.019834 -3.380976 3.317016 19 6 0 -2.689456 -2.167884 3.149632 20 6 0 -2.023607 -1.071709 2.599468 21 1 0 -2.546141 -0.125938 2.478175 22 1 0 -3.728152 -2.070617 3.454354 23 1 0 -2.534580 -4.233428 3.752362 24 1 0 -0.151589 -4.429609 3.067344 25 1 0 1.025723 -2.472481 2.090538 26 1 0 0.173183 -1.031027 -0.345080 27 6 0 -1.245372 0.552754 -0.648580 28 6 0 -1.419639 1.931600 -0.821077 29 6 0 -2.597670 2.429502 -1.377502 30 6 0 -3.617568 1.556897 -1.763809 31 6 0 -3.449632 0.181476 -1.596425 32 6 0 -2.267849 -0.316866 -1.046261 33 1 0 -2.137302 -1.389471 -0.924968 34 1 0 -4.234467 -0.505827 -1.901147 35 1 0 -4.534115 1.946229 -2.199155 36 1 0 -2.717736 3.501189 -1.514137 37 1 0 -0.617088 2.604702 -0.537331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553207 0.000000 3 O 2.310111 1.425243 0.000000 4 C 2.321268 2.321268 1.433630 0.000000 5 O 1.425243 2.310111 2.295065 1.433630 0.000000 6 C 3.477036 3.273664 2.432874 1.526541 2.397368 7 H 4.323731 3.851789 2.739025 2.165500 3.352845 8 H 3.961179 4.115158 3.376561 2.164782 2.642572 9 H 3.488420 3.106068 2.654616 2.161502 2.659705 10 C 3.273664 3.477036 2.397368 1.526541 2.432874 11 H 3.106068 3.488420 2.659705 2.161502 2.654616 12 H 3.851789 4.323731 3.352845 2.165500 2.739025 13 H 4.115158 3.961179 2.642572 2.164782 3.376561 14 H 2.167141 1.100949 2.083132 2.793586 2.708415 15 C 2.589277 1.509021 2.418579 3.621081 3.671284 16 C 3.373970 2.533894 2.834261 4.048692 4.329359 17 C 4.608625 3.814169 4.206147 5.442095 5.675202 18 C 5.149109 4.315293 5.027761 6.301660 6.367995 19 C 4.674728 3.805452 4.806646 6.038552 5.943571 20 C 3.464214 2.517579 3.663038 4.818539 4.675257 21 H 3.555284 2.711874 3.995309 4.994719 4.697137 22 H 5.488090 4.669147 5.757439 6.960565 6.779266 23 H 6.198890 5.402064 6.084883 7.364674 7.434612 24 H 5.390084 4.683697 4.849864 6.022801 6.358873 25 H 3.396412 2.730200 2.512508 3.568942 4.060975 26 H 1.100949 2.167141 2.708415 2.793586 2.083132 27 C 1.509021 2.589277 3.671284 3.621081 2.418579 28 C 2.533894 3.373970 4.329359 4.048692 2.834261 29 C 3.814169 4.608625 5.675202 5.442095 4.206147 30 C 4.315293 5.149109 6.367995 6.301660 5.027761 31 C 3.805452 4.674728 5.943571 6.038552 4.806646 32 C 2.517579 3.464214 4.675257 4.818539 3.663038 33 H 2.711874 3.555284 4.697137 4.994719 3.995309 34 H 4.669147 5.488090 6.779266 6.960565 5.757439 35 H 5.402064 6.198890 7.434612 7.364674 6.084883 36 H 4.683697 5.390084 6.358873 6.022801 4.849864 37 H 2.730200 3.396412 4.060975 3.568942 2.512508 6 7 8 9 10 6 C 0.000000 7 H 1.094443 0.000000 8 H 1.094635 1.780164 0.000000 9 H 1.094053 1.778671 1.777392 0.000000 10 C 2.546365 2.773419 2.833977 3.486389 0.000000 11 H 3.486389 3.791324 3.801597 4.305588 1.094053 12 H 2.773419 3.067683 2.619898 3.791324 1.094443 13 H 2.833977 2.619898 3.257724 3.801597 1.094635 14 H 3.258056 3.872972 4.098280 2.727267 4.187792 15 C 4.663496 5.068334 5.562631 4.509790 4.463722 16 C 5.263136 5.496016 6.159143 5.355659 4.433996 17 C 6.637795 6.819964 7.550187 6.686906 5.745355 18 C 7.393753 7.648891 8.325397 7.252842 6.838488 19 C 6.983147 7.350652 7.898584 6.656283 6.860228 20 C 5.689310 6.138093 6.579232 5.313700 5.804839 21 H 5.658477 6.198952 6.492769 5.100114 6.180439 22 H 7.817285 8.212682 8.720539 7.384041 7.868688 23 H 8.463785 8.684802 9.401810 8.325772 7.834911 24 H 7.263412 7.353408 8.154380 7.435091 6.074627 25 H 4.858078 4.999652 5.703242 5.165405 3.630481 26 H 4.187792 4.929094 4.640233 4.396448 3.258056 27 C 4.463722 5.430963 4.787265 4.208696 4.663496 28 C 4.433996 5.473101 4.583637 3.965735 5.263136 29 C 5.745355 6.783373 5.822950 5.185995 6.637795 30 C 6.838488 7.860374 6.989668 6.336812 7.393753 31 C 6.860228 7.834372 7.126721 6.493350 6.983147 32 C 5.804839 6.730873 6.153210 5.566858 5.689310 33 H 6.180439 7.019347 6.604919 6.068909 5.658477 34 H 7.868688 8.819957 8.158820 7.527239 7.817285 35 H 7.834911 8.861120 7.944726 7.285506 8.463785 36 H 6.074627 7.102822 6.041809 5.429266 7.263412 37 H 3.630481 4.681821 3.683994 3.109172 4.858078 11 12 13 14 15 11 H 0.000000 12 H 1.778671 0.000000 13 H 1.777392 1.780164 0.000000 14 H 4.396448 4.929094 4.640233 0.000000 15 C 4.208696 5.430963 4.787265 2.147736 0.000000 16 C 3.965735 5.473101 4.583637 3.397177 1.400479 17 C 5.185995 6.783373 5.822950 4.551789 2.425330 18 C 6.336812 7.860374 6.989668 4.804159 2.807019 19 C 6.493350 7.834372 7.126721 4.020052 2.427966 20 C 5.566858 6.730873 6.153210 2.638242 1.399946 21 H 6.068909 7.019347 6.604919 2.408962 2.155033 22 H 7.527239 8.819957 8.158820 4.703675 3.409429 23 H 7.285506 8.861120 7.944726 5.870290 3.893827 24 H 5.429266 7.102822 6.041809 5.501371 3.407391 25 H 3.109172 4.681821 3.683994 3.725589 2.148862 26 H 2.727267 3.872972 4.098280 3.051482 2.691719 27 C 4.509790 5.068334 5.562631 2.691719 3.381109 28 C 5.355659 5.496016 6.159143 3.049268 4.398102 29 C 6.686906 6.819964 7.550187 4.184778 5.429393 30 C 7.252842 7.648891 8.325397 4.872631 5.639147 31 C 6.656283 7.350652 7.898584 4.658343 4.890160 32 C 5.313700 6.138093 6.579232 3.673950 3.714074 33 H 5.100114 6.198952 6.492769 4.023019 3.453870 34 H 7.384041 8.212682 8.720539 5.544084 5.466291 35 H 8.325772 8.684802 9.401810 5.863138 6.628566 36 H 7.435091 7.353408 8.154380 4.827056 6.310973 37 H 5.165405 4.999652 5.703242 2.955816 4.670405 16 17 18 19 20 16 C 0.000000 17 C 1.394730 0.000000 18 C 2.420752 1.396734 0.000000 19 C 2.790156 2.413999 1.395709 0.000000 20 C 2.413663 2.785865 2.418182 1.395577 0.000000 21 H 3.399316 3.873149 3.402341 2.154284 1.087307 22 H 3.876965 3.401392 2.157372 1.086833 2.152701 23 H 3.405771 2.158353 1.086814 2.157253 3.403928 24 H 2.151511 1.087013 2.156920 3.400432 3.872835 25 H 1.085204 2.158539 3.406616 3.875179 3.394051 26 H 3.049268 4.184778 4.872631 4.658343 3.673950 27 C 4.398102 5.429393 5.639147 4.890160 3.714074 28 C 5.559652 6.634867 6.760733 5.846771 4.591815 29 C 6.634867 7.568304 7.492266 6.452854 5.329570 30 C 6.760733 7.492266 7.262929 6.235166 5.337459 31 C 5.846771 6.452854 6.235166 5.349993 4.605382 32 C 4.591815 5.329570 5.337459 4.605382 3.731056 33 H 4.048152 4.625924 4.687678 4.184874 3.540558 34 H 6.294941 6.698947 6.356124 5.537135 5.046153 35 H 7.756739 8.409169 8.070246 6.995586 6.199789 36 H 7.562588 8.531551 8.437494 7.340976 6.189907 37 H 5.818352 7.013253 7.256172 6.376988 5.033269 21 22 23 24 25 21 H 0.000000 22 H 2.476258 0.000000 23 H 4.300600 2.488207 0.000000 24 H 4.960099 4.301909 2.487244 0.000000 25 H 4.291240 4.961937 4.305619 2.484062 0.000000 26 H 4.023019 5.544084 5.863138 4.827056 2.955816 27 C 3.453870 5.466291 6.628566 6.310973 4.670405 28 C 4.048152 6.294941 7.756739 7.562588 5.818352 29 C 4.625924 6.698947 8.409169 8.531551 7.013253 30 C 4.687678 6.356124 8.070246 8.437494 7.256172 31 C 4.184874 5.537135 6.995586 7.340976 6.376988 32 C 3.540558 5.046153 6.199789 6.189907 5.033269 33 H 3.653088 4.708845 5.488473 5.396670 4.502323 34 H 4.708845 5.602348 6.981890 7.533383 6.889911 35 H 5.488473 6.981890 8.809476 9.359159 8.296883 36 H 5.396670 7.533383 9.359159 9.511710 7.917821 37 H 4.502323 6.889911 8.296883 7.917821 5.948303 26 27 28 29 30 26 H 0.000000 27 C 2.147736 0.000000 28 C 3.397177 1.400479 0.000000 29 C 4.551789 2.425330 1.394730 0.000000 30 C 4.804159 2.807019 2.420752 1.396734 0.000000 31 C 4.020052 2.427966 2.790156 2.413999 1.395709 32 C 2.638242 1.399946 2.413663 2.785865 2.418182 33 H 2.408962 2.155033 3.399316 3.873149 3.402341 34 H 4.703675 3.409429 3.876965 3.401392 2.157372 35 H 5.870290 3.893827 3.405771 2.158353 1.086814 36 H 5.501371 3.407391 2.151511 1.087013 2.156920 37 H 3.725589 2.148862 1.085204 2.158539 3.406616 31 32 33 34 35 31 C 0.000000 32 C 1.395577 0.000000 33 H 2.154284 1.087307 0.000000 34 H 1.086833 2.152701 2.476258 0.000000 35 H 2.157253 3.403928 4.300600 2.488207 0.000000 36 H 3.400432 3.872835 4.960099 4.301909 2.487244 37 H 3.875179 3.394051 4.291240 4.961937 4.305619 36 37 36 H 0.000000 37 H 2.484062 0.000000 Stoichiometry C17H18O2 Framework group C2[C2(C),X(C16H18O2)] Deg. of freedom 53 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.554944 -0.543278 0.564115 2 6 0 0.554944 0.543278 0.564115 3 8 0 0.459692 1.051434 1.892280 4 6 0 0.000000 0.000000 2.751619 5 8 0 -0.459692 -1.051434 1.892280 6 6 0 1.151092 -0.544041 3.593838 7 1 0 1.517130 0.225801 4.280253 8 1 0 0.818463 -1.408300 4.177483 9 1 0 1.974864 -0.856990 2.945445 10 6 0 -1.151092 0.544041 3.593838 11 1 0 -1.974864 0.856990 2.945445 12 1 0 -1.517130 -0.225801 4.280253 13 1 0 -0.818463 1.408300 4.177483 14 1 0 1.525059 0.045615 0.411483 15 6 0 0.382298 1.646761 -0.450607 16 6 0 -0.449704 2.743210 -0.191929 17 6 0 -0.637191 3.730120 -1.159467 18 6 0 0.000000 3.631464 -2.398467 19 6 0 0.832013 2.542314 -2.662114 20 6 0 1.025074 1.558659 -1.691142 21 1 0 1.680421 0.715854 -1.897140 22 1 0 1.338193 2.460857 -3.620421 23 1 0 -0.145432 4.402336 -3.150644 24 1 0 -1.278707 4.580728 -0.943780 25 1 0 -0.927629 2.825788 0.778862 26 1 0 -1.525059 -0.045615 0.411483 27 6 0 -0.382298 -1.646761 -0.450607 28 6 0 0.449704 -2.743210 -0.191929 29 6 0 0.637191 -3.730120 -1.159467 30 6 0 0.000000 -3.631464 -2.398467 31 6 0 -0.832013 -2.542314 -2.662114 32 6 0 -1.025074 -1.558659 -1.691142 33 1 0 -1.680421 -0.715854 -1.897140 34 1 0 -1.338193 -2.460857 -3.620421 35 1 0 0.145432 -4.402336 -3.150644 36 1 0 1.278707 -4.580728 -0.943780 37 1 0 0.927629 -2.825788 0.778862 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4132234 0.3573653 0.2141613 Standard basis: 6-31G(d) (6D, 7F) There are 162 symmetry adapted cartesian basis functions of A symmetry. There are 159 symmetry adapted cartesian basis functions of B symmetry. There are 162 symmetry adapted basis functions of A symmetry. There are 159 symmetry adapted basis functions of B symmetry. 321 basis functions, 604 primitive gaussians, 321 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1409.0838420335 Hartrees. NAtoms= 37 NActive= 37 NUniq= 19 SFac= 3.79D+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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 321 RedAO= T EigKep= 3.24D-04 NBF= 162 159 NBsUse= 321 1.00D-06 EigRej= -1.00D+00 NBFU= 162 159 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) The electronic state of the initial guess is 1-A. 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) = -809.099271015 A.U. after 14 cycles NFock= 14 Conv=0.53D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 321 NBasis= 321 NAE= 68 NBE= 68 NFC= 0 NFV= 0 NROrb= 321 NOA= 68 NOB= 68 NVA= 253 NVB= 253 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 5.73D-13 3.33D-08 XBig12= 5.62D+01 1.67D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 5.73D-13 3.33D-08 XBig12= 1.51D-01 1.46D-01. 3 vectors produced by pass 2 Test12= 5.73D-13 3.33D-08 XBig12= 4.01D-04 3.42D-03. 3 vectors produced by pass 3 Test12= 5.73D-13 3.33D-08 XBig12= 5.10D-07 1.31D-04. 3 vectors produced by pass 4 Test12= 5.73D-13 3.33D-08 XBig12= 1.13D-09 7.16D-06. 3 vectors produced by pass 5 Test12= 5.73D-13 3.33D-08 XBig12= 2.65D-12 2.63D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 18 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 103.0294 Anisotropy = 39.8551 XX= 87.4164 YX= 12.9390 ZX= 4.3692 XY= 3.2624 YY= 99.4311 ZY= -15.2793 XZ= -2.5659 YZ= -14.0498 ZZ= 122.2408 Eigenvalues: 81.6881 97.8006 129.5994 2 C Isotropic = 103.0294 Anisotropy = 39.8551 XX= 87.4164 YX= 12.9390 ZX= -4.3692 XY= 3.2624 YY= 99.4311 ZY= 15.2793 XZ= 2.5659 YZ= 14.0498 ZZ= 122.2408 Eigenvalues: 81.6881 97.8006 129.5994 3 O Isotropic = 217.1542 Anisotropy = 90.0581 XX= 139.6469 YX= 45.2379 ZX= -10.6017 XY= 48.4630 YY= 260.5598 ZY= 3.5782 XZ= -4.1586 YZ= -6.8550 ZZ= 251.2558 Eigenvalues: 123.2928 250.9768 277.1929 4 C Isotropic = 81.7179 Anisotropy = 41.4640 XX= 72.6012 YX= 21.2981 ZX= 0.0000 XY= 22.6810 YY= 96.2063 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 76.3461 Eigenvalues: 59.4470 76.3461 109.3605 5 O Isotropic = 217.1542 Anisotropy = 90.0581 XX= 139.6469 YX= 45.2379 ZX= 10.6017 XY= 48.4630 YY= 260.5598 ZY= -3.5782 XZ= 4.1586 YZ= 6.8550 ZZ= 251.2558 Eigenvalues: 123.2928 250.9768 277.1929 6 C Isotropic = 162.6089 Anisotropy = 37.6565 XX= 173.3841 YX= -8.0557 ZX= 15.4974 XY= -10.4052 YY= 154.2236 ZY= -4.6557 XZ= 17.3074 YZ= -5.2054 ZZ= 160.2190 Eigenvalues: 148.6625 151.4510 187.7133 7 H Isotropic = 30.7387 Anisotropy = 8.2814 XX= 30.4929 YX= 1.2312 ZX= 4.2949 XY= -0.0665 YY= 29.1587 ZY= 2.0812 XZ= 3.4174 YZ= 2.7481 ZZ= 32.5644 Eigenvalues: 26.9178 29.0386 36.2596 8 H Isotropic = 30.6469 Anisotropy = 7.8965 XX= 28.2677 YX= -1.5144 ZX= 1.0925 XY= -0.4281 YY= 31.6561 ZY= -3.8159 XZ= 0.3488 YZ= -3.9531 ZZ= 32.0170 Eigenvalues: 27.8015 28.2280 35.9112 9 H Isotropic = 30.5705 Anisotropy = 6.7312 XX= 33.3538 YX= -3.5466 ZX= -0.3385 XY= -3.3749 YY= 27.9911 ZY= 0.9847 XZ= 1.0054 YZ= -0.4752 ZZ= 30.3664 Eigenvalues: 26.2602 30.3933 35.0579 10 C Isotropic = 162.6089 Anisotropy = 37.6565 XX= 173.3841 YX= -8.0557 ZX= -15.4974 XY= -10.4052 YY= 154.2236 ZY= 4.6557 XZ= -17.3074 YZ= 5.2054 ZZ= 160.2190 Eigenvalues: 148.6625 151.4510 187.7133 11 H Isotropic = 30.5705 Anisotropy = 6.7312 XX= 33.3538 YX= -3.5466 ZX= 0.3385 XY= -3.3749 YY= 27.9911 ZY= -0.9847 XZ= -1.0054 YZ= 0.4752 ZZ= 30.3664 Eigenvalues: 26.2602 30.3933 35.0579 12 H Isotropic = 30.7387 Anisotropy = 8.2814 XX= 30.4929 YX= 1.2312 ZX= -4.2949 XY= -0.0665 YY= 29.1587 ZY= -2.0812 XZ= -3.4174 YZ= -2.7481 ZZ= 32.5644 Eigenvalues: 26.9178 29.0386 36.2596 13 H Isotropic = 30.6469 Anisotropy = 7.8965 XX= 28.2677 YX= -1.5144 ZX= -1.0925 XY= -0.4281 YY= 31.6561 ZY= 3.8159 XZ= -0.3488 YZ= 3.9531 ZZ= 32.0170 Eigenvalues: 27.8015 28.2280 35.9112 14 H Isotropic = 27.6690 Anisotropy = 5.4775 XX= 27.4594 YX= -1.0084 ZX= -0.9233 XY= -1.9215 YY= 25.8123 ZY= 1.5664 XZ= -3.3606 YZ= -0.3869 ZZ= 29.7354 Eigenvalues: 24.8626 26.8237 31.3206 15 C Isotropic = 59.3767 Anisotropy = 170.6255 XX= 117.4839 YX= 63.5213 ZX= 30.6204 XY= 58.6870 YY= 40.1342 ZY= 55.5895 XZ= 38.2774 YZ= 54.7697 ZZ= 20.5119 Eigenvalues: -27.3225 32.3256 173.1270 16 C Isotropic = 70.1780 Anisotropy = 170.4081 XX= 118.2185 YX= 49.7391 ZX= 76.1989 XY= 56.6074 YY= 80.8208 ZY= 18.3167 XZ= 67.5958 YZ= 14.6222 ZZ= 11.4945 Eigenvalues: -25.6206 52.3711 183.7834 17 C Isotropic = 67.8822 Anisotropy = 166.1178 XX= 100.2383 YX= 87.9885 ZX= 47.1556 XY= 87.2986 YY= 35.8127 ZY= 9.9760 XZ= 45.5031 YZ= 8.8934 ZZ= 67.5957 Eigenvalues: -29.3970 54.4163 178.6274 18 C Isotropic = 68.7817 Anisotropy = 165.5676 XX= 128.8959 YX= 59.2071 ZX= 25.5261 XY= 56.9699 YY= 47.2067 ZY= 61.0967 XZ= 28.4122 YZ= 63.2797 ZZ= 30.2426 Eigenvalues: -26.5780 53.7630 179.1602 19 C Isotropic = 69.1368 Anisotropy = 164.3540 XX= 111.6173 YX= 52.4771 ZX= 69.3525 XY= 51.1462 YY= 87.9991 ZY= 18.7844 XZ= 68.2750 YZ= 17.5614 ZZ= 7.7939 Eigenvalues: -26.9712 55.6754 178.7061 20 C Isotropic = 68.1407 Anisotropy = 157.6182 XX= 91.2504 YX= 85.2070 ZX= 53.6050 XY= 83.0902 YY= 38.7060 ZY= 15.8058 XZ= 41.6375 YZ= 3.4022 ZZ= 74.4657 Eigenvalues: -27.7585 58.9612 173.2195 21 H Isotropic = 25.7552 Anisotropy = 8.6574 XX= 23.7652 YX= 2.3414 ZX= -3.0301 XY= 0.9778 YY= 25.8951 ZY= -2.9365 XZ= -2.7038 YZ= -3.6106 ZZ= 27.6051 Eigenvalues: 22.2312 23.5075 31.5268 22 H Isotropic = 25.1786 Anisotropy = 5.1880 XX= 23.0979 YX= -1.5054 ZX= -1.0889 XY= -2.1069 YY= 26.9560 ZY= -1.9724 XZ= -0.9124 YZ= -2.2853 ZZ= 25.4819 Eigenvalues: 21.5482 25.3503 28.6372 23 H Isotropic = 25.0179 Anisotropy = 3.7910 XX= 23.6177 YX= -1.7884 ZX= -2.1447 XY= -2.2824 YY= 25.5958 ZY= -0.3041 XZ= -1.9246 YZ= -0.2786 ZZ= 25.8403 Eigenvalues: 21.5043 26.0043 27.5452 24 H Isotropic = 24.8706 Anisotropy = 5.2910 XX= 22.3362 YX= -1.3117 ZX= -1.2010 XY= -1.6000 YY= 25.3910 ZY= -2.0443 XZ= -1.2384 YZ= -2.2126 ZZ= 26.8846 Eigenvalues: 21.0621 25.1517 28.3979 25 H Isotropic = 24.5290 Anisotropy = 10.5476 XX= 20.9662 YX= -3.4485 ZX= 0.8291 XY= -4.3347 YY= 28.6492 ZY= -2.7833 XZ= 0.5444 YZ= -3.3998 ZZ= 23.9715 Eigenvalues: 19.2580 22.7683 31.5607 26 H Isotropic = 27.6690 Anisotropy = 5.4775 XX= 27.4594 YX= -1.0084 ZX= 0.9233 XY= -1.9215 YY= 25.8123 ZY= -1.5664 XZ= 3.3606 YZ= 0.3869 ZZ= 29.7354 Eigenvalues: 24.8626 26.8237 31.3206 27 C Isotropic = 59.3767 Anisotropy = 170.6255 XX= 117.4839 YX= 63.5213 ZX= -30.6204 XY= 58.6870 YY= 40.1342 ZY= -55.5895 XZ= -38.2774 YZ= -54.7697 ZZ= 20.5119 Eigenvalues: -27.3225 32.3256 173.1270 28 C Isotropic = 70.1780 Anisotropy = 170.4081 XX= 118.2185 YX= 49.7391 ZX= -76.1989 XY= 56.6074 YY= 80.8208 ZY= -18.3167 XZ= -67.5958 YZ= -14.6222 ZZ= 11.4945 Eigenvalues: -25.6206 52.3711 183.7834 29 C Isotropic = 67.8822 Anisotropy = 166.1178 XX= 100.2383 YX= 87.9885 ZX= -47.1556 XY= 87.2986 YY= 35.8127 ZY= -9.9760 XZ= -45.5031 YZ= -8.8934 ZZ= 67.5957 Eigenvalues: -29.3970 54.4163 178.6274 30 C Isotropic = 68.7817 Anisotropy = 165.5676 XX= 128.8959 YX= 59.2071 ZX= -25.5261 XY= 56.9699 YY= 47.2067 ZY= -61.0967 XZ= -28.4122 YZ= -63.2797 ZZ= 30.2426 Eigenvalues: -26.5780 53.7630 179.1602 31 C Isotropic = 69.1368 Anisotropy = 164.3540 XX= 111.6173 YX= 52.4771 ZX= -69.3525 XY= 51.1462 YY= 87.9991 ZY= -18.7844 XZ= -68.2750 YZ= -17.5614 ZZ= 7.7939 Eigenvalues: -26.9712 55.6754 178.7061 32 C Isotropic = 68.1407 Anisotropy = 157.6182 XX= 91.2504 YX= 85.2070 ZX= -53.6050 XY= 83.0902 YY= 38.7060 ZY= -15.8058 XZ= -41.6375 YZ= -3.4022 ZZ= 74.4657 Eigenvalues: -27.7585 58.9612 173.2195 33 H Isotropic = 25.7552 Anisotropy = 8.6574 XX= 23.7652 YX= 2.3414 ZX= 3.0301 XY= 0.9778 YY= 25.8951 ZY= 2.9365 XZ= 2.7038 YZ= 3.6106 ZZ= 27.6051 Eigenvalues: 22.2312 23.5075 31.5268 34 H Isotropic = 25.1786 Anisotropy = 5.1880 XX= 23.0979 YX= -1.5054 ZX= 1.0889 XY= -2.1069 YY= 26.9560 ZY= 1.9724 XZ= 0.9124 YZ= 2.2853 ZZ= 25.4819 Eigenvalues: 21.5482 25.3503 28.6372 35 H Isotropic = 25.0179 Anisotropy = 3.7910 XX= 23.6177 YX= -1.7884 ZX= 2.1447 XY= -2.2824 YY= 25.5958 ZY= 0.3041 XZ= 1.9246 YZ= 0.2786 ZZ= 25.8403 Eigenvalues: 21.5043 26.0043 27.5452 36 H Isotropic = 24.8706 Anisotropy = 5.2910 XX= 22.3362 YX= -1.3117 ZX= 1.2010 XY= -1.6000 YY= 25.3910 ZY= 2.0443 XZ= 1.2384 YZ= 2.2126 ZZ= 26.8846 Eigenvalues: 21.0621 25.1517 28.3979 37 H Isotropic = 24.5290 Anisotropy = 10.5476 XX= 20.9662 YX= -3.4485 ZX= -0.8291 XY= -4.3347 YY= 28.6492 ZY= 2.7833 XZ= -0.5444 YZ= 3.3998 ZZ= 23.9715 Eigenvalues: 19.2580 22.7683 31.5607 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 (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (B) (A) (A) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15231 -19.15230 -10.28878 -10.24327 -10.24308 Alpha occ. eigenvalues -- -10.19536 -10.19536 -10.18946 -10.18946 -10.18898 Alpha occ. eigenvalues -- -10.18898 -10.18875 -10.18875 -10.18839 -10.18839 Alpha occ. eigenvalues -- -10.18601 -10.18601 -10.17594 -10.17593 -1.08529 Alpha occ. eigenvalues -- -0.99267 -0.85838 -0.85064 -0.80770 -0.75377 Alpha occ. eigenvalues -- -0.75315 -0.74198 -0.74174 -0.69702 -0.69116 Alpha occ. eigenvalues -- -0.64358 -0.60607 -0.60594 -0.58760 -0.57590 Alpha occ. eigenvalues -- -0.57025 -0.51996 -0.51904 -0.50869 -0.47841 Alpha occ. eigenvalues -- -0.46404 -0.45382 -0.44879 -0.44536 -0.43317 Alpha occ. eigenvalues -- -0.42871 -0.42015 -0.41771 -0.41442 -0.41375 Alpha occ. eigenvalues -- -0.39003 -0.38984 -0.38262 -0.36886 -0.36516 Alpha occ. eigenvalues -- -0.36289 -0.35487 -0.34409 -0.34197 -0.33957 Alpha occ. eigenvalues -- -0.32979 -0.32682 -0.27613 -0.25687 -0.24989 Alpha occ. eigenvalues -- -0.24623 -0.24433 -0.23574 Alpha virt. eigenvalues -- -0.00640 -0.00328 -0.00013 0.00468 0.08790 Alpha virt. eigenvalues -- 0.09445 0.10019 0.10611 0.11364 0.12820 Alpha virt. eigenvalues -- 0.13945 0.14336 0.14770 0.15114 0.16116 Alpha virt. eigenvalues -- 0.16517 0.17198 0.17462 0.17826 0.18203 Alpha virt. eigenvalues -- 0.18503 0.19187 0.20200 0.20325 0.20648 Alpha virt. eigenvalues -- 0.21575 0.22688 0.24579 0.25352 0.26097 Alpha virt. eigenvalues -- 0.27815 0.28384 0.29235 0.30744 0.30757 Alpha virt. eigenvalues -- 0.32423 0.32799 0.33800 0.34668 0.36357 Alpha virt. eigenvalues -- 0.37126 0.46210 0.46977 0.48899 0.50475 Alpha virt. eigenvalues -- 0.51781 0.52613 0.53438 0.54218 0.54285 Alpha virt. eigenvalues -- 0.54810 0.56090 0.56890 0.57287 0.57696 Alpha virt. eigenvalues -- 0.58042 0.59122 0.59229 0.59743 0.59874 Alpha virt. eigenvalues -- 0.59920 0.60761 0.60847 0.60933 0.61402 Alpha virt. eigenvalues -- 0.61969 0.62035 0.62444 0.63619 0.63930 Alpha virt. eigenvalues -- 0.65654 0.65731 0.67239 0.67594 0.68049 Alpha virt. eigenvalues -- 0.68219 0.74235 0.74420 0.75571 0.77343 Alpha virt. eigenvalues -- 0.78826 0.80638 0.81186 0.83223 0.83419 Alpha virt. eigenvalues -- 0.83963 0.84066 0.84261 0.84293 0.85249 Alpha virt. eigenvalues -- 0.85519 0.86313 0.88932 0.89746 0.90438 Alpha virt. eigenvalues -- 0.90745 0.91358 0.92146 0.92592 0.93103 Alpha virt. eigenvalues -- 0.93389 0.94945 0.95061 0.95953 0.96368 Alpha virt. eigenvalues -- 0.98814 0.99160 0.99876 1.01777 1.02432 Alpha virt. eigenvalues -- 1.03033 1.07036 1.08045 1.10851 1.12002 Alpha virt. eigenvalues -- 1.12341 1.12730 1.14918 1.16695 1.17080 Alpha virt. eigenvalues -- 1.18022 1.20822 1.21092 1.24661 1.25413 Alpha virt. eigenvalues -- 1.26017 1.27557 1.33497 1.38357 1.38368 Alpha virt. eigenvalues -- 1.40954 1.41909 1.42601 1.43040 1.44471 Alpha virt. eigenvalues -- 1.45794 1.47654 1.47693 1.49002 1.49112 Alpha virt. eigenvalues -- 1.49653 1.50490 1.51541 1.51553 1.53851 Alpha virt. eigenvalues -- 1.57823 1.61199 1.63047 1.67492 1.71523 Alpha virt. eigenvalues -- 1.72586 1.73411 1.76518 1.78889 1.79633 Alpha virt. eigenvalues -- 1.80174 1.82138 1.83805 1.85674 1.86250 Alpha virt. eigenvalues -- 1.88314 1.89400 1.89836 1.90040 1.90475 Alpha virt. eigenvalues -- 1.91755 1.93028 1.95581 1.97017 1.98196 Alpha virt. eigenvalues -- 1.98524 2.01038 2.02512 2.04149 2.05368 Alpha virt. eigenvalues -- 2.07067 2.12227 2.12861 2.13549 2.14158 Alpha virt. eigenvalues -- 2.14591 2.15213 2.15479 2.15912 2.16742 Alpha virt. eigenvalues -- 2.17566 2.19331 2.21033 2.21061 2.23689 Alpha virt. eigenvalues -- 2.24156 2.25248 2.28083 2.28165 2.29194 Alpha virt. eigenvalues -- 2.30477 2.31188 2.31500 2.35101 2.35377 Alpha virt. eigenvalues -- 2.37538 2.41476 2.45720 2.49188 2.50672 Alpha virt. eigenvalues -- 2.52564 2.58350 2.59859 2.60320 2.61940 Alpha virt. eigenvalues -- 2.63017 2.64665 2.65899 2.67059 2.69788 Alpha virt. eigenvalues -- 2.71019 2.73025 2.74549 2.74552 2.74930 Alpha virt. eigenvalues -- 2.75806 2.76198 2.80385 2.82285 2.85150 Alpha virt. eigenvalues -- 2.90572 2.94130 2.94621 3.02815 3.06947 Alpha virt. eigenvalues -- 3.10012 3.10615 3.41330 3.41636 4.07623 Alpha virt. eigenvalues -- 4.08798 4.09535 4.09885 4.11567 4.12566 Alpha virt. eigenvalues -- 4.15015 4.16451 4.26259 4.30901 4.32545 Alpha virt. eigenvalues -- 4.34560 4.38994 4.39417 4.46337 4.66096 Alpha virt. eigenvalues -- 4.66712 4.71279 4.73687 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.047419 0.297423 -0.033206 -0.042144 0.177626 0.005443 2 C 0.297423 5.047419 0.177626 -0.042144 -0.033206 -0.003645 3 O -0.033206 0.177626 8.392376 0.206111 -0.047113 -0.047485 4 C -0.042144 -0.042144 0.206111 4.474149 0.206111 0.385852 5 O 0.177626 -0.033206 -0.047113 0.206111 8.392376 -0.057238 6 C 0.005443 -0.003645 -0.047485 0.385852 -0.057238 5.195405 7 H -0.000228 0.000243 -0.000564 -0.024519 0.003505 0.355217 8 H -0.000151 -0.000013 0.003457 -0.019872 0.000224 0.349787 9 H 0.000016 0.001253 -0.002109 -0.019602 -0.000024 0.359072 10 C -0.003645 0.005443 -0.057238 0.385852 -0.047485 -0.097274 11 H 0.001253 0.000016 -0.000024 -0.019602 -0.002109 0.005463 12 H 0.000243 -0.000228 0.003505 -0.024519 -0.000564 0.000589 13 H -0.000013 -0.000151 0.000224 -0.019872 0.003457 -0.000104 14 H -0.055967 0.345676 -0.043178 0.001176 -0.001035 0.002200 15 C -0.025427 0.337479 -0.035641 0.003851 0.003125 -0.000382 16 C -0.009227 -0.050536 0.000107 0.000147 0.000108 0.000035 17 C -0.000042 0.006000 0.000572 0.000006 0.000001 0.000000 18 C 0.000028 0.000403 0.000003 0.000000 0.000000 0.000000 19 C -0.000089 0.005721 -0.000073 0.000004 0.000000 0.000000 20 C -0.001404 -0.047819 0.002147 -0.000102 -0.000009 0.000005 21 H -0.000417 -0.009297 0.000056 -0.000009 -0.000003 0.000001 22 H 0.000000 -0.000166 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000006 0.000000 0.000000 0.000000 0.000000 24 H -0.000002 -0.000176 -0.000001 0.000000 0.000000 0.000000 25 H 0.000523 -0.012571 0.013954 -0.000861 -0.000054 0.000056 26 H 0.345676 -0.055967 -0.001035 0.001176 -0.043178 -0.000269 27 C 0.337479 -0.025427 0.003125 0.003851 -0.035641 0.000234 28 C -0.050536 -0.009227 0.000108 0.000147 0.000107 -0.000281 29 C 0.006000 -0.000042 0.000001 0.000006 0.000572 -0.000003 30 C 0.000403 0.000028 0.000000 0.000000 0.000003 0.000000 31 C 0.005721 -0.000089 0.000000 0.000004 -0.000073 0.000000 32 C -0.047819 -0.001404 -0.000009 -0.000102 0.002147 0.000000 33 H -0.009297 -0.000417 -0.000003 -0.000009 0.000056 0.000000 34 H -0.000166 0.000000 0.000000 0.000000 0.000000 0.000000 35 H 0.000006 0.000000 0.000000 0.000000 0.000000 0.000000 36 H -0.000176 -0.000002 0.000000 0.000000 -0.000001 0.000000 37 H -0.012571 0.000523 -0.000054 -0.000861 0.013954 0.000301 7 8 9 10 11 12 1 C -0.000228 -0.000151 0.000016 -0.003645 0.001253 0.000243 2 C 0.000243 -0.000013 0.001253 0.005443 0.000016 -0.000228 3 O -0.000564 0.003457 -0.002109 -0.057238 -0.000024 0.003505 4 C -0.024519 -0.019872 -0.019602 0.385852 -0.019602 -0.024519 5 O 0.003505 0.000224 -0.000024 -0.047485 -0.002109 -0.000564 6 C 0.355217 0.349787 0.359072 -0.097274 0.005463 0.000589 7 H 0.566546 -0.028496 -0.025434 0.000589 -0.000023 0.000197 8 H -0.028496 0.567337 -0.026169 -0.000104 -0.000107 0.000693 9 H -0.025434 -0.026169 0.553230 0.005463 -0.000198 -0.000023 10 C 0.000589 -0.000104 0.005463 5.195405 0.359072 0.355217 11 H -0.000023 -0.000107 -0.000198 0.359072 0.553230 -0.025434 12 H 0.000197 0.000693 -0.000023 0.355217 -0.025434 0.566546 13 H 0.000693 0.000212 -0.000107 0.349787 -0.026169 -0.028496 14 H 0.000081 -0.000204 0.001034 -0.000269 0.000030 0.000024 15 C 0.000002 0.000006 0.000032 0.000234 -0.000112 -0.000004 16 C 0.000000 0.000000 -0.000003 -0.000281 -0.000058 0.000004 17 C 0.000000 0.000000 0.000000 -0.000003 0.000006 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 -0.000002 0.000000 0.000002 0.000000 21 H 0.000000 0.000000 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15 16 17 18 1 C -0.000013 -0.055967 -0.025427 -0.009227 -0.000042 0.000028 2 C -0.000151 0.345676 0.337479 -0.050536 0.006000 0.000403 3 O 0.000224 -0.043178 -0.035641 0.000107 0.000572 0.000003 4 C -0.019872 0.001176 0.003851 0.000147 0.000006 0.000000 5 O 0.003457 -0.001035 0.003125 0.000108 0.000001 0.000000 6 C -0.000104 0.002200 -0.000382 0.000035 0.000000 0.000000 7 H 0.000693 0.000081 0.000002 0.000000 0.000000 0.000000 8 H 0.000212 -0.000204 0.000006 0.000000 0.000000 0.000000 9 H -0.000107 0.001034 0.000032 -0.000003 0.000000 0.000000 10 C 0.349787 -0.000269 0.000234 -0.000281 -0.000003 0.000000 11 H -0.026169 0.000030 -0.000112 -0.000058 0.000006 0.000000 12 H -0.028496 0.000024 -0.000004 0.000004 0.000000 0.000000 13 H 0.567337 -0.000010 -0.000023 -0.000006 0.000000 0.000000 14 H -0.000010 0.647401 -0.049699 0.007238 -0.000095 0.000003 15 C -0.000023 -0.049699 4.738535 0.524896 -0.019098 -0.034137 16 C -0.000006 0.007238 0.524896 4.993438 0.508660 -0.035090 17 C 0.000000 -0.000095 -0.019098 0.508660 4.886523 0.546139 18 C 0.000000 0.000003 -0.034137 -0.035090 0.546139 4.853083 19 C 0.000000 0.000034 -0.013493 -0.045364 -0.025648 0.550470 20 C 0.000000 -0.004998 0.519846 -0.049262 -0.044939 -0.036531 21 H 0.000000 0.007427 -0.045607 0.006358 0.000340 0.004694 22 H 0.000000 -0.000005 0.003558 0.000822 0.004587 -0.043297 23 H 0.000000 0.000000 0.000611 0.004614 -0.043383 0.359318 24 H 0.000000 0.000003 0.003474 -0.040404 0.358017 -0.043276 25 H 0.000103 0.000436 -0.043296 0.352127 -0.044468 0.004543 26 H -0.000204 0.006754 -0.002026 0.005604 -0.000154 -0.000006 27 C 0.000006 -0.002026 -0.006248 0.000095 0.000010 0.000005 28 C 0.000000 0.005604 0.000095 -0.000011 0.000000 0.000000 29 C 0.000000 -0.000154 0.000010 0.000000 0.000000 0.000000 30 C 0.000000 -0.000006 0.000005 0.000000 0.000000 0.000000 31 C 0.000000 -0.000016 -0.000038 0.000000 0.000000 0.000000 32 C 0.000000 0.000198 0.001504 0.000037 -0.000011 -0.000003 33 H 0.000000 0.000081 0.001086 0.000221 -0.000009 -0.000002 34 H 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 0.000000 0.000002 0.000000 0.000000 0.000000 0.000000 37 H -0.000001 0.001154 0.000062 0.000001 0.000000 0.000000 19 20 21 22 23 24 1 C -0.000089 -0.001404 -0.000417 0.000000 0.000000 -0.000002 2 C 0.005721 -0.047819 -0.009297 -0.000166 0.000006 -0.000176 3 O -0.000073 0.002147 0.000056 0.000000 0.000000 -0.000001 4 C 0.000004 -0.000102 -0.000009 0.000000 0.000000 0.000000 5 O 0.000000 -0.000009 -0.000003 0.000000 0.000000 0.000000 6 C 0.000000 0.000005 0.000001 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 -0.000002 -0.000001 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000002 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000034 -0.004998 0.007427 -0.000005 0.000000 0.000003 15 C -0.013493 0.519846 -0.045607 0.003558 0.000611 0.003474 16 C -0.045364 -0.049262 0.006358 0.000822 0.004614 -0.040404 17 C -0.025648 -0.044939 0.000340 0.004587 -0.043383 0.358017 18 C 0.550470 -0.036531 0.004694 -0.043297 0.359318 -0.043276 19 C 4.871272 0.517477 -0.044819 0.357374 -0.043241 0.004583 20 C 0.517477 4.990668 0.354848 -0.039207 0.004834 0.000886 21 H -0.044819 0.354848 0.595158 -0.005450 -0.000173 0.000017 22 H 0.357374 -0.039207 -0.005450 0.596825 -0.005560 -0.000186 23 H -0.043241 0.004834 -0.000173 -0.005560 0.599549 -0.005557 24 H 0.004583 0.000886 0.000017 -0.000186 -0.005557 0.597505 25 H 0.000248 0.006649 -0.000155 0.000017 -0.000164 -0.005030 26 H -0.000016 0.000198 0.000081 0.000000 0.000000 0.000002 27 C -0.000038 0.001504 0.001086 -0.000001 0.000000 0.000000 28 C 0.000000 0.000037 0.000221 0.000000 0.000000 0.000000 29 C 0.000000 -0.000011 -0.000009 0.000000 0.000000 0.000000 30 C 0.000000 -0.000003 -0.000002 0.000000 0.000000 0.000000 31 C -0.000010 -0.000035 0.000023 0.000000 0.000000 0.000000 32 C -0.000035 0.001809 0.000786 -0.000006 0.000000 0.000000 33 H 0.000023 0.000786 0.000017 0.000001 0.000000 0.000000 34 H 0.000000 -0.000006 0.000001 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 H 0.000000 -0.000005 0.000007 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000523 0.345676 0.337479 -0.050536 0.006000 0.000403 2 C -0.012571 -0.055967 -0.025427 -0.009227 -0.000042 0.000028 3 O 0.013954 -0.001035 0.003125 0.000108 0.000001 0.000000 4 C -0.000861 0.001176 0.003851 0.000147 0.000006 0.000000 5 O -0.000054 -0.043178 -0.035641 0.000107 0.000572 0.000003 6 C 0.000056 -0.000269 0.000234 -0.000281 -0.000003 0.000000 7 H 0.000000 0.000024 -0.000004 0.000004 0.000000 0.000000 8 H -0.000001 -0.000010 -0.000023 -0.000006 0.000000 0.000000 9 H -0.000001 0.000030 -0.000112 -0.000058 0.000006 0.000000 10 C 0.000301 0.002200 -0.000382 0.000035 0.000000 0.000000 11 H 0.001069 0.001034 0.000032 -0.000003 0.000000 0.000000 12 H 0.000005 0.000081 0.000002 0.000000 0.000000 0.000000 13 H 0.000103 -0.000204 0.000006 0.000000 0.000000 0.000000 14 H 0.000436 0.006754 -0.002026 0.005604 -0.000154 -0.000006 15 C -0.043296 -0.002026 -0.006248 0.000095 0.000010 0.000005 16 C 0.352127 0.005604 0.000095 -0.000011 0.000000 0.000000 17 C -0.044468 -0.000154 0.000010 0.000000 0.000000 0.000000 18 C 0.004543 -0.000006 0.000005 0.000000 0.000000 0.000000 19 C 0.000248 -0.000016 -0.000038 0.000000 0.000000 0.000000 20 C 0.006649 0.000198 0.001504 0.000037 -0.000011 -0.000003 21 H -0.000155 0.000081 0.001086 0.000221 -0.000009 -0.000002 22 H 0.000017 0.000000 -0.000001 0.000000 0.000000 0.000000 23 H -0.000164 0.000000 0.000000 0.000000 0.000000 0.000000 24 H -0.005030 0.000002 0.000000 0.000000 0.000000 0.000000 25 H 0.582394 0.001154 0.000062 0.000001 0.000000 0.000000 26 H 0.001154 0.647401 -0.049699 0.007238 -0.000095 0.000003 27 C 0.000062 -0.049699 4.738535 0.524896 -0.019098 -0.034137 28 C 0.000001 0.007238 0.524896 4.993438 0.508660 -0.035090 29 C 0.000000 -0.000095 -0.019098 0.508660 4.886523 0.546139 30 C 0.000000 0.000003 -0.034137 -0.035090 0.546139 4.853083 31 C 0.000000 0.000034 -0.013493 -0.045364 -0.025648 0.550470 32 C -0.000005 -0.004998 0.519846 -0.049262 -0.044939 -0.036531 33 H 0.000007 0.007427 -0.045607 0.006358 0.000340 0.004694 34 H 0.000000 -0.000005 0.003558 0.000822 0.004587 -0.043297 35 H 0.000000 0.000000 0.000611 0.004614 -0.043383 0.359318 36 H 0.000000 0.000003 0.003474 -0.040404 0.358017 -0.043276 37 H 0.000000 0.000436 -0.043296 0.352127 -0.044468 0.004543 31 32 33 34 35 36 1 C 0.005721 -0.047819 -0.009297 -0.000166 0.000006 -0.000176 2 C -0.000089 -0.001404 -0.000417 0.000000 0.000000 -0.000002 3 O 0.000000 -0.000009 -0.000003 0.000000 0.000000 0.000000 4 C 0.000004 -0.000102 -0.000009 0.000000 0.000000 0.000000 5 O -0.000073 0.002147 0.000056 0.000000 0.000000 -0.000001 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000002 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000005 0.000001 0.000000 0.000000 0.000000 11 H 0.000000 -0.000002 -0.000001 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H -0.000016 0.000198 0.000081 0.000000 0.000000 0.000002 15 C -0.000038 0.001504 0.001086 -0.000001 0.000000 0.000000 16 C 0.000000 0.000037 0.000221 0.000000 0.000000 0.000000 17 C 0.000000 -0.000011 -0.000009 0.000000 0.000000 0.000000 18 C 0.000000 -0.000003 -0.000002 0.000000 0.000000 0.000000 19 C -0.000010 -0.000035 0.000023 0.000000 0.000000 0.000000 20 C -0.000035 0.001809 0.000786 -0.000006 0.000000 0.000000 21 H 0.000023 0.000786 0.000017 0.000001 0.000000 0.000000 22 H 0.000000 -0.000006 0.000001 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 -0.000005 0.000007 0.000000 0.000000 0.000000 26 H 0.000034 -0.004998 0.007427 -0.000005 0.000000 0.000003 27 C -0.013493 0.519846 -0.045607 0.003558 0.000611 0.003474 28 C -0.045364 -0.049262 0.006358 0.000822 0.004614 -0.040404 29 C -0.025648 -0.044939 0.000340 0.004587 -0.043383 0.358017 30 C 0.550470 -0.036531 0.004694 -0.043297 0.359318 -0.043276 31 C 4.871272 0.517477 -0.044819 0.357374 -0.043241 0.004583 32 C 0.517477 4.990668 0.354848 -0.039207 0.004834 0.000886 33 H -0.044819 0.354848 0.595158 -0.005450 -0.000173 0.000017 34 H 0.357374 -0.039207 -0.005450 0.596825 -0.005560 -0.000186 35 H -0.043241 0.004834 -0.000173 -0.005560 0.599549 -0.005557 36 H 0.004583 0.000886 0.000017 -0.000186 -0.005557 0.597505 37 H 0.000248 0.006649 -0.000155 0.000017 -0.000164 -0.005030 37 1 C -0.012571 2 C 0.000523 3 O -0.000054 4 C -0.000861 5 O 0.013954 6 C 0.000301 7 H 0.000005 8 H 0.000103 9 H 0.001069 10 C 0.000056 11 H -0.000001 12 H 0.000000 13 H -0.000001 14 H 0.001154 15 C 0.000062 16 C 0.000001 17 C 0.000000 18 C 0.000000 19 C 0.000000 20 C -0.000005 21 H 0.000007 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000436 27 C -0.043296 28 C 0.352127 29 C -0.044468 30 C 0.004543 31 C 0.000248 32 C 0.006649 33 H -0.000155 34 H 0.000017 35 H -0.000164 36 H -0.005030 37 H 0.582394 Mulliken charges: 1 1 C 0.067267 2 C 0.067267 3 O -0.535638 4 C 0.545776 5 O -0.535638 6 C -0.452980 7 H 0.152161 8 H 0.153339 9 H 0.152637 10 C -0.452980 11 H 0.152637 12 H 0.152161 13 H 0.153339 14 H 0.131110 15 C 0.136823 16 C -0.174271 17 C -0.133012 18 C -0.126346 19 C -0.134378 20 C -0.177361 21 H 0.134821 22 H 0.130693 23 H 0.129145 24 H 0.130144 25 H 0.142958 26 H 0.131110 27 C 0.136823 28 C -0.174271 29 C -0.133012 30 C -0.126346 31 C -0.134378 32 C -0.177361 33 H 0.134821 34 H 0.130693 35 H 0.129145 36 H 0.130144 37 H 0.142958 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.198377 2 C 0.198377 3 O -0.535638 4 C 0.545776 5 O -0.535638 6 C 0.005157 10 C 0.005157 15 C 0.136823 16 C -0.031313 17 C -0.002868 18 C 0.002799 19 C -0.003685 20 C -0.042539 27 C 0.136823 28 C -0.031313 29 C -0.002868 30 C 0.002799 31 C -0.003685 32 C -0.042539 Electronic spatial extent (au): = 5219.6213 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.6279 Tot= 0.6279 Quadrupole moment (field-independent basis, Debye-Ang): XX= -110.3492 YY= -108.5300 ZZ= -101.4107 XY= -6.8437 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5859 YY= -1.7667 ZZ= 5.3526 XY= -6.8437 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 19.9689 XYY= 0.0000 XXY= 0.0000 XXZ= 7.0738 XZZ= 0.0000 YZZ= 0.0000 YYZ= -19.0951 XYZ= -6.8502 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -527.8437 YYYY= -3370.6122 ZZZZ= -2873.0073 XXXY= -6.3486 XXXZ= 0.0000 YYYX= -130.6662 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -691.7402 XXZZ= -593.4069 YYZZ= -1013.6911 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 17.8589 N-N= 1.409083842034D+03 E-N=-4.697375877377D+03 KE= 8.014532738911D+02 Symmetry A KE= 4.175980616577D+02 Symmetry B KE= 3.838552122335D+02 1\1\GINC-COMPUTE-0-6\SP\RB3LYP\6-31G(d)\C17H18O2\BESSELMAN\01-Jun-2019 \0\\#N B3LYP/6-31G(d) NMR Geom=Connectivity\\C17H18O2 R,R hydrobenzoin acetal\\0,1\C\C,1,1.553206959\O,2,1.425243115,1,101.6342502\C,3,1.433 629673,2,108.5738806,1,29.70593953,0\O,1,1.425243115,2,101.6342502,3,- 35.85977064,0\C,4,1.526540867,5,108.1265209,1,-131.1244986,0\H,6,1.094 443261,4,110.3365606,5,-178.8266857,0\H,6,1.094635464,4,110.2682564,5, -58.5869866,0\H,6,1.09405254,4,110.0435458,5,61.19164223,0\C,4,1.52654 0867,5,110.5055908,1,104.6864929,0\H,10,1.09405254,4,110.0435458,5,-54 .82047707,0\H,10,1.094443261,4,110.3365606,5,65.16119499,0\H,10,1.0946 35464,4,110.2682564,5,-174.5991059,0\H,2,1.100949038,1,108.2665812,5,8 0.46493502,0\C,2,1.509020719,1,115.4550027,5,-156.0661308,0\C,15,1.400 478723,2,121.0826284,1,82.66499435,0\C,16,1.394730421,15,120.3787127,2 ,-177.6318693,0\C,17,1.396734193,16,120.2692234,15,0.2317012,0\C,18,1. 395708956,17,119.6457497,16,-0.31993118,0\C,19,1.395577141,18,120.0704 467,17,-0.02495337,0\H,20,1.087306895,19,119.8615669,18,-179.4966165,0 \H,19,1.086832975,18,120.1777114,17,-179.5243702,0\H,18,1.086813801,17 ,120.1846929,16,-179.8727186,0\H,17,1.087012677,16,119.6958343,15,-179 .4806443,0\H,16,1.085203731,15,119.1071553,2,3.76762847,0\H,1,1.100949 038,2,108.2665812,3,80.46493502,0\C,1,1.509020719,2,115.4550027,3,-156 .0661308,0\C,27,1.400478723,1,121.0826284,2,82.66499435,0\C,28,1.39473 0421,27,120.3787127,1,-177.6318693,0\C,29,1.396734193,28,120.2692234,2 7,0.2317012,0\C,30,1.395708956,29,119.6457497,28,-0.31993118,0\C,31,1. 395577141,30,120.0704467,29,-0.02495337,0\H,32,1.087306895,31,119.8615 669,30,-179.4966165,0\H,31,1.086832975,30,120.1777114,29,-179.5243702, 0\H,30,1.086813801,29,120.1846929,28,-179.8727186,0\H,29,1.087012677,2 8,119.6958343,27,-179.4806443,0\H,28,1.085203731,27,119.1071553,1,3.76 762847,0\\Version=EM64L-G09RevD.01\State=1-A\HF=-809.099271\RMSD=5.343 e-09\Dipole=-0.2350379,-0.0760506,0.\Quadrupole=3.8972618,3.1938412,-7 .091103,0.2542197,0.1748743,-0.5404571\PG=C02 [C2(C1),X(C16H18O2)]\\@ Discoveries are often made by not following instructions, by going off the main road, by trying the untried. -- Frank Tyger Job cpu time: 0 days 0 hours 11 minutes 48.4 seconds. File lengths (MBytes): RWF= 64 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Sat Jun 1 17:14:31 2019.