Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/262047/Gau-1020382.inp" -scrdir="/scratch/webmo-1704971/262047/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1020383. 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 18-May-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB -------------------------- #N B3LYP/6-311+G(2d,p) NMR -------------------------- 1/38=1,172=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; --------------------------------------- C19H18O trans trans dialdol product C2v --------------------------------------- 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 2 B6 3 A5 4 D4 0 H 7 B7 2 A6 3 D5 0 H 6 B8 7 A7 2 D6 0 C 5 B9 4 A8 3 D7 0 C 10 B10 5 A9 4 D8 0 C 11 B11 10 A10 5 D9 0 C 12 B12 11 A11 10 D10 0 C 13 B13 12 A12 11 D11 0 C 14 B14 13 A13 12 D12 0 C 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 15 B19 16 A18 17 D17 0 H 20 B20 15 A19 16 D18 0 H 19 B21 20 A20 15 D19 0 C 18 B22 19 A21 20 D20 0 H 23 B23 18 A22 19 D21 0 H 23 B24 18 A23 19 D22 0 H 23 B25 18 A24 19 D23 0 H 17 B26 18 A25 19 D24 0 H 16 B27 15 A26 20 D25 0 H 14 B28 13 A27 12 D26 0 H 13 B29 12 A28 11 D27 0 O 12 B30 11 A29 10 D28 0 H 11 B31 10 A30 5 D29 0 H 10 B32 11 A31 12 D30 0 H 4 B33 5 A32 6 D31 0 H 3 B34 4 A33 5 D32 0 H 1 B35 2 A34 3 D33 0 H 1 B36 2 A35 3 D34 0 H 1 B37 2 A36 3 D35 0 Variables: B1 1.50617 B2 1.3936 B3 1.38927 B4 1.40049 B5 1.40526 B6 1.40154 B7 1.085 B8 1.08304 B9 1.45758 B10 1.34261 B11 1.48179 B12 1.48179 B13 1.34261 B14 1.45758 B15 1.40049 B16 1.38927 B17 1.3936 B18 1.40154 B19 1.40526 B20 1.08304 B21 1.085 B22 1.50617 B23 1.09369 B24 1.09062 B25 1.09369 B26 1.0844 B27 1.08429 B28 1.08715 B29 1.08449 B30 1.22617 B31 1.08449 B32 1.08715 B33 1.08429 B34 1.0844 B35 1.09369 B36 1.09062 B37 1.09369 A1 121.53545 A2 121.01764 A3 121.31717 A4 117.5047 A5 117.8242 A6 119.30558 A7 119.08892 A8 118.91035 A9 128.14897 A10 121.18041 A11 115.74036 A12 121.18041 A13 128.14897 A14 118.91035 A15 121.31717 A16 121.01764 A17 117.8242 A18 117.5047 A19 119.94215 A20 119.32706 A21 120.64035 A22 111.16784 A23 111.42593 A24 111.16784 A25 119.53239 A26 119.05442 A27 115.86705 A28 117.234 A29 122.12982 A30 121.58558 A31 115.86705 A32 119.05442 A33 119.44996 A34 111.16784 A35 111.42593 A36 111.16784 D1 180. D2 0. D3 0. D4 0. D5 180. D6 180. D7 180. D8 180. D9 180. D10 180. D11 180. D12 180. D13 180. D14 180. D15 0. D16 0. D17 0. D18 180. D19 180. D20 180. D21 59.58559 D22 180. D23 -59.58559 D24 180. D25 180. D26 0. D27 0. D28 0. D29 0. D30 0. D31 180. D32 180. D33 -120.41441 D34 0. D35 120.41441 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 1.506173 3 6 0 1.187788 0.000000 2.235062 4 6 0 1.175232 0.000000 3.624275 5 6 0 -0.027742 0.000000 4.341373 6 6 0 -1.223408 0.000000 3.603032 7 6 0 -1.205864 0.000000 2.220466 8 1 0 -2.144993 0.000000 1.677078 9 1 0 -2.176448 0.000000 4.117520 10 6 0 0.020305 0.000000 5.798158 11 6 0 -1.007622 0.000000 6.661852 12 6 0 -0.779458 0.000000 8.125972 13 6 0 -1.999204 0.000000 8.967354 14 6 0 -1.919169 0.000000 10.307577 15 6 0 -3.009708 0.000000 11.274662 16 6 0 -2.702861 0.000000 12.641126 17 6 0 -3.702667 0.000000 13.605728 18 6 0 -5.048723 0.000000 13.244826 19 6 0 -5.359594 0.000000 11.878194 20 6 0 -4.368044 0.000000 10.914543 21 1 0 -4.650065 0.000000 9.868862 22 1 0 -6.399969 0.000000 11.570211 23 6 0 -6.142068 0.000000 14.280759 24 1 0 -6.783875 -0.879544 14.177587 25 1 0 -5.732990 0.000000 15.291757 26 1 0 -6.783875 0.879544 14.177587 27 1 0 -3.430726 0.000000 14.655479 28 1 0 -1.662678 0.000000 12.947235 29 1 0 -0.914405 0.000000 10.722727 30 1 0 -2.955256 0.000000 8.455410 31 8 0 0.346947 0.000000 8.610432 32 1 0 -2.036811 0.000000 6.319957 33 1 0 1.012733 0.000000 6.241988 34 1 0 2.112868 0.000000 4.168814 35 1 0 2.136849 0.000000 1.710457 36 1 0 -0.516323 0.879544 -0.394933 37 1 0 1.015252 0.000000 -0.398403 38 1 0 -0.516323 -0.879544 -0.394933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506173 0.000000 3 C 2.531075 1.393599 0.000000 4 C 3.810058 2.422297 1.389269 0.000000 5 C 4.341462 2.835336 2.431884 1.400492 0.000000 6 C 3.805071 2.427662 2.772221 2.398735 1.405263 7 C 2.526772 1.401543 2.393696 2.764109 2.426153 8 H 2.722790 2.151790 3.379167 3.849087 3.403119 9 H 4.657349 3.399420 3.855092 3.387780 2.160335 10 C 5.798193 4.292032 3.749489 2.461631 1.457577 11 C 6.737624 5.253221 4.941285 3.740552 2.518886 12 C 8.163270 6.665530 6.210707 4.907759 3.858531 13 C 9.187506 7.724379 7.448535 6.214946 5.028555 14 C 10.484720 9.008213 8.649779 7.364906 6.258840 15 C 11.669462 10.221630 9.966611 8.720215 7.547358 16 C 12.926853 11.458299 11.109605 9.815458 8.720215 17 C 14.100553 12.653417 12.377746 11.109605 9.966611 18 C 14.174449 12.778324 12.653417 11.458299 10.221630 19 C 13.031376 11.674933 11.655823 10.527637 9.232135 20 C 11.756150 10.372908 10.305370 9.158380 7.876851 21 H 10.909516 9.568577 9.610173 8.539846 7.205484 22 H 13.222306 11.926628 12.029923 10.978232 9.636460 23 C 15.545580 14.174449 14.100553 12.926853 11.669462 24 H 15.741618 14.399975 14.385580 13.247392 11.965368 25 H 16.331106 14.930154 14.777498 13.559266 12.347500 26 H 15.741618 14.399975 14.385580 13.247392 11.965368 27 H 15.051676 13.589486 13.251318 11.954176 10.860989 28 H 13.053558 11.561245 11.084936 9.745323 8.759787 29 H 10.761645 9.261803 8.744122 7.399636 6.442658 30 H 8.956980 7.551518 7.473790 6.356162 5.049320 31 O 8.617419 7.112725 6.430580 5.054485 4.285470 32 H 6.640064 5.226960 5.204268 4.193319 2.819778 33 H 6.323610 4.842888 4.010748 2.622752 2.166777 34 H 4.673673 3.399097 2.143635 1.084289 2.147554 35 H 2.737113 2.146592 1.084402 2.141823 3.406931 36 H 1.093691 2.157404 3.254914 4.448482 4.841994 37 H 1.090625 2.158275 2.639111 4.025858 4.853176 38 H 1.093691 2.157404 3.254914 4.448482 4.841994 6 7 8 9 10 6 C 0.000000 7 C 1.382677 0.000000 8 H 2.135092 1.085004 0.000000 9 H 1.083044 2.130926 2.440645 0.000000 10 C 2.522974 3.781979 4.655299 2.765911 0.000000 11 C 3.066422 4.445808 5.112885 2.799961 1.342610 12 C 4.544676 5.920880 6.591883 4.244911 2.461369 13 C 5.420130 6.793371 7.291734 4.853072 3.757955 14 C 6.740549 8.118507 8.633453 6.195401 4.908810 15 C 7.876851 9.232135 9.636460 7.205484 6.258840 16 C 9.158380 10.527637 10.978232 8.539846 7.364906 17 C 10.305370 11.655823 12.029923 9.610173 8.649779 18 C 10.372908 11.674933 11.926628 9.568577 9.008213 19 C 9.251289 10.513096 10.695627 8.388116 8.118507 20 C 7.959078 9.251289 9.501195 7.141611 6.740549 21 H 7.141611 8.388116 8.566255 6.260728 6.195401 22 H 9.501195 10.695627 10.769350 8.566255 8.633453 23 C 11.756150 13.031376 13.222306 10.909516 10.484720 24 H 11.979716 13.223484 13.362468 11.099861 10.829833 25 H 12.528473 13.833059 14.079532 11.726575 11.100848 26 H 11.979716 13.223484 13.362468 11.099861 10.829833 27 H 11.270707 12.632480 13.041933 10.612341 9.505880 28 H 9.354522 10.736491 11.280473 8.844649 7.344503 29 H 7.126397 8.507255 9.128971 6.724694 5.012491 30 H 5.152171 6.475716 6.826588 4.407247 3.989355 31 O 5.247863 6.575932 7.367575 5.153036 2.831180 32 H 2.836072 4.182858 4.644139 2.206859 2.122263 33 H 3.458962 4.592909 5.550643 3.832002 1.087152 34 H 3.383910 3.848381 4.933368 4.289622 2.652090 35 H 3.856575 3.381396 4.281972 4.939483 4.603158 36 H 4.154190 2.844183 2.778379 4.887929 6.278212 37 H 4.585094 3.433924 3.780842 5.529965 6.275929 38 H 4.154190 2.844183 2.778379 4.887929 6.278212 11 12 13 14 15 11 C 0.000000 12 C 1.481791 0.000000 13 C 2.509696 1.481791 0.000000 14 C 3.757955 2.461369 1.342610 0.000000 15 C 5.028555 3.858531 2.518886 1.457577 0.000000 16 C 6.214946 4.907759 3.740552 2.461631 1.400492 17 C 7.448535 6.210707 4.941285 3.749489 2.431884 18 C 7.724379 6.665530 5.253221 4.292032 2.835336 19 C 6.793371 5.920880 4.445808 3.781979 2.426153 20 C 5.420130 4.544676 3.066422 2.522974 1.405263 21 H 4.853072 4.244911 2.799961 2.765911 2.160335 22 H 7.291734 6.591883 5.112885 4.655299 3.403119 23 C 9.187506 8.163270 6.737624 5.798193 4.341462 24 H 9.519714 8.570220 7.128337 6.278212 4.841994 25 H 9.838921 8.711255 7.344333 6.275929 4.853176 26 H 9.519714 8.570220 7.128337 6.278212 4.841994 27 H 8.352814 7.047247 5.865494 4.603158 3.406931 28 H 6.319425 4.901495 3.994083 2.652090 2.147554 29 H 4.061944 2.600259 2.063522 1.087152 2.166777 30 H 2.647664 2.200597 1.084492 2.122263 2.819778 31 O 2.373145 1.226168 2.373145 2.831180 4.285470 32 H 1.084492 2.200597 2.647664 3.989355 5.049320 33 H 2.063522 2.600259 4.061944 5.012491 6.442658 34 H 3.994083 4.901495 6.319425 7.344503 8.759787 35 H 5.865494 7.047247 8.352814 9.505880 10.860989 36 H 7.128337 8.570220 9.519714 10.829833 11.965368 37 H 7.344333 8.711255 9.838921 11.100848 12.347500 38 H 7.128337 8.570220 9.519714 10.829833 11.965368 16 17 18 19 20 16 C 0.000000 17 C 1.389269 0.000000 18 C 2.422297 1.393599 0.000000 19 C 2.764109 2.393696 1.401543 0.000000 20 C 2.398735 2.772221 2.427662 1.382677 0.000000 21 H 3.387780 3.855092 3.399420 2.130926 1.083044 22 H 3.849087 3.379167 2.151790 1.085004 2.135092 23 C 3.810058 2.531075 1.506173 2.526772 3.805071 24 H 4.448482 3.254914 2.157404 2.844183 4.154190 25 H 4.025858 2.639111 2.158275 3.433924 4.585094 26 H 4.448482 3.254914 2.157404 2.844183 4.154190 27 H 2.141823 1.084402 2.146592 3.381396 3.856575 28 H 1.084289 2.143635 3.399097 3.848381 3.383910 29 H 2.622752 4.010748 4.842888 4.592909 3.458962 30 H 4.193319 5.204268 5.226960 4.182858 2.836072 31 O 5.054485 6.430580 7.112725 6.575932 5.247863 32 H 6.356162 7.473790 7.551518 6.475716 5.152171 33 H 7.399636 8.744122 9.261803 8.507255 7.126397 34 H 9.745323 11.084936 11.561245 10.736491 9.354522 35 H 11.954176 13.251318 13.589486 12.632480 11.270707 36 H 13.247392 14.385580 14.399975 13.223484 11.979716 37 H 13.559266 14.777498 14.930154 13.833059 12.528473 38 H 13.247392 14.385580 14.399975 13.223484 11.979716 21 22 23 24 25 21 H 0.000000 22 H 2.440645 0.000000 23 C 4.657349 2.722790 0.000000 24 H 4.887929 2.778379 1.093691 0.000000 25 H 5.529965 3.780842 1.090625 1.766163 0.000000 26 H 4.887929 2.778379 1.093691 1.759088 1.766163 27 H 4.939483 4.281972 2.737113 3.499369 2.388571 28 H 4.289622 4.933368 4.673673 5.339853 4.697258 29 H 3.832002 5.550643 6.323610 6.867338 6.640391 30 H 2.206859 4.644139 6.640064 6.940838 7.379123 31 O 5.153036 7.367575 8.617419 9.089303 9.033590 32 H 4.407247 6.826588 8.956980 9.222286 9.703347 33 H 6.724694 9.128971 10.761645 11.159499 11.287299 34 H 8.844649 11.280473 13.053558 13.420178 13.611663 35 H 10.612341 13.041933 15.051676 15.355203 15.696691 36 H 11.099861 13.362468 15.741618 15.960418 16.554742 37 H 11.726575 14.079532 16.331106 16.554742 17.079810 38 H 11.099861 13.362468 15.741618 15.863182 16.554742 26 27 28 29 30 26 H 0.000000 27 H 3.499369 0.000000 28 H 5.339853 2.458474 0.000000 29 H 6.867338 4.668877 2.346987 0.000000 30 H 6.940838 6.218274 4.674104 3.050541 0.000000 31 O 9.089303 7.128352 4.779796 2.460244 3.305840 32 H 9.222286 8.451268 6.637830 4.543586 2.324586 33 H 11.159499 9.514787 7.219291 4.877590 4.543586 34 H 13.420178 11.861770 9.555910 7.219291 6.637830 35 H 15.355203 14.091540 11.861770 9.514787 8.451268 36 H 15.863182 15.355203 13.420178 11.159499 9.222286 37 H 16.554742 15.696691 13.611663 11.287299 9.703347 38 H 15.960418 15.355203 13.420178 11.159499 9.222286 31 32 33 34 35 31 O 0.000000 32 H 3.305840 0.000000 33 H 2.460244 3.050541 0.000000 34 H 4.779796 4.674104 2.346987 0.000000 35 H 7.128352 6.218274 4.668877 2.458474 0.000000 36 H 9.089303 6.940838 6.867338 5.339853 3.499369 37 H 9.033590 7.379123 6.640391 4.697258 2.388571 38 H 9.089303 6.940838 6.867338 5.339853 3.499369 36 37 38 36 H 0.000000 37 H 1.766163 0.000000 38 H 1.759088 1.766163 0.000000 Stoichiometry C19H18O Framework group C2V[C2(CO),SGV(C18H14),X(H4)] Deg. of freedom 36 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 -7.772790 -1.365503 2 6 0 0.000000 -6.389162 -0.770413 3 6 0 0.000000 -6.188873 0.608718 4 6 0 0.000000 -4.907729 1.146063 5 6 0 0.000000 -3.773679 0.324291 6 6 0 0.000000 -3.979539 -1.065812 7 6 0 0.000000 -5.256548 -1.595948 8 1 0 0.000000 -5.384675 -2.673360 9 1 0 0.000000 -3.130364 -1.738036 10 6 0 0.000000 -2.454405 0.944005 11 6 0 0.000000 -1.254848 0.340959 12 6 0 -0.000000 0.000000 1.129034 13 6 0 0.000000 1.254848 0.340959 14 6 0 0.000000 2.454405 0.944005 15 6 0 0.000000 3.773679 0.324291 16 6 0 0.000000 4.907729 1.146063 17 6 0 0.000000 6.188873 0.608718 18 6 0 0.000000 6.389162 -0.770413 19 6 0 0.000000 5.256548 -1.595948 20 6 0 0.000000 3.979539 -1.065812 21 1 0 0.000000 3.130364 -1.738036 22 1 0 0.000000 5.384675 -2.673360 23 6 0 0.000000 7.772790 -1.365503 24 1 0 -0.879544 7.931591 -1.995855 25 1 0 -0.000000 8.539905 -0.590263 26 1 0 0.879544 7.931591 -1.995855 27 1 0 -0.000000 7.045770 1.273290 28 1 0 -0.000000 4.777955 2.222558 29 1 0 -0.000000 2.438795 2.031045 30 1 0 -0.000000 1.162293 -0.739576 31 8 0 -0.000000 0.000000 2.355202 32 1 0 -0.000000 -1.162293 -0.739576 33 1 0 -0.000000 -2.438795 2.031045 34 1 0 -0.000000 -4.777955 2.222558 35 1 0 -0.000000 -7.045770 1.273290 36 1 0 0.879544 -7.931591 -1.995855 37 1 0 -0.000000 -8.539905 -0.590263 38 1 0 -0.879544 -7.931591 -1.995855 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3254951 0.0823481 0.0776056 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 260 symmetry adapted cartesian basis functions of A1 symmetry. There are 89 symmetry adapted cartesian basis functions of A2 symmetry. There are 97 symmetry adapted cartesian basis functions of B1 symmetry. There are 242 symmetry adapted cartesian basis functions of B2 symmetry. There are 238 symmetry adapted basis functions of A1 symmetry. There are 89 symmetry adapted basis functions of A2 symmetry. There are 97 symmetry adapted basis functions of B1 symmetry. There are 224 symmetry adapted basis functions of B2 symmetry. 648 basis functions, 984 primitive gaussians, 688 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1251.7832016843 Hartrees. NAtoms= 38 NActive= 38 NUniq= 19 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= 648 RedAO= T EigKep= 1.12D-06 NBF= 238 89 97 224 NBsUse= 642 1.00D-06 EigRej= 9.32D-07 NBFU= 235 89 97 221 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 (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (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) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (B2) (A2) (B1) (B1) (A2) Virtual (B1) (A2) (B1) (A2) (B1) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (A2) (B2) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (B2) (B1) (A1) (A2) (B2) (A1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (A1) (B1) (A2) (B2) (B1) (A2) (B2) (A2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (A1) (B2) (B2) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (B2) (B1) (B2) (A1) (B1) (A2) (A1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (B1) (B1) (A2) (A1) (B2) (B1) (A2) (A1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B1) (A2) (B1) (A2) (B1) (A2) (B1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (B2) (A2) (B1) (A1) (B2) (A2) (A1) (B1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B2) (A1) (A2) (B1) (B2) (B1) (A1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (B2) (A1) (A2) (A2) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (B1) (B2) (A2) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (B2) (B1) (A1) (A2) (B1) (A2) (A1) (B2) (B1) (A2) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) 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) = -810.311102555 A.U. after 14 cycles NFock= 14 Conv=0.48D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 642 NBasis= 648 NAE= 70 NBE= 70 NFC= 0 NFV= 0 NROrb= 642 NOA= 70 NOB= 70 NVA= 572 NVB= 572 **** Warning!!: The largest alpha MO coefficient is 0.12726103D+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= 38 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= 1.33D-12 3.33D-08 XBig12= 4.24D+02 2.78D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.33D-12 3.33D-08 XBig12= 2.03D+00 3.94D-01. 3 vectors produced by pass 2 Test12= 1.33D-12 3.33D-08 XBig12= 9.45D-03 5.50D-02. 3 vectors produced by pass 3 Test12= 1.33D-12 3.33D-08 XBig12= 4.23D-05 2.43D-03. 3 vectors produced by pass 4 Test12= 1.33D-12 3.33D-08 XBig12= 1.79D-07 2.19D-04. 3 vectors produced by pass 5 Test12= 1.33D-12 3.33D-08 XBig12= 5.37D-10 5.46D-06. 3 vectors produced by pass 6 Test12= 1.33D-12 3.33D-08 XBig12= 1.20D-12 2.55D-07. InvSVY: IOpt=1 It= 1 EMax= 1.96D-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 = 160.1769 Anisotropy = 40.5245 XX= 139.4723 YX= 0.0000 ZX= 0.0000 XY= -0.0000 YY= 184.2286 ZY= 6.9834 XZ= -0.0000 YZ= 11.9922 ZZ= 156.8299 Eigenvalues: 139.4723 153.8652 187.1933 2 C Isotropic = 35.2203 Anisotropy = 202.4306 XX= 170.1740 YX= -0.0000 ZX= 0.0000 XY= 0.0000 YY= -57.8449 ZY= -24.0806 XZ= -0.0000 YZ= -24.2150 ZZ= -6.6684 Eigenvalues: -67.4401 2.9268 170.1740 3 C Isotropic = 48.7144 Anisotropy = 157.7168 XX= 153.8590 YX= -0.0000 ZX= 0.0000 XY= 0.0000 YY= -17.8162 ZY= 49.8456 XZ= -0.0000 YZ= 51.8261 ZZ= 10.1006 Eigenvalues: -56.5752 48.8595 153.8590 4 C Isotropic = 43.6497 Anisotropy = 166.4687 XX= 154.6288 YX= -0.0000 ZX= 0.0000 XY= -0.0000 YY= 33.6305 ZY= -8.5488 XZ= 0.0000 YZ= -10.0102 ZZ= -57.3103 Eigenvalues: -58.2475 34.5677 154.6288 5 C Isotropic = 44.2642 Anisotropy = 195.4735 XX= 174.5798 YX= -0.0000 ZX= 0.0000 XY= 0.0000 YY= -38.9891 ZY= -19.6666 XZ= -0.0000 YZ= -17.6499 ZZ= -2.7982 Eigenvalues: -46.8855 5.0981 174.5798 6 C Isotropic = 53.8362 Anisotropy = 177.9985 XX= 172.5019 YX= 0.0000 ZX= -0.0000 XY= 0.0000 YY= -14.4411 ZY= 47.5895 XZ= -0.0000 YZ= 44.8166 ZZ= 3.4478 Eigenvalues: -52.5575 41.5642 172.5019 7 C Isotropic = 49.0513 Anisotropy = 168.9875 XX= 161.7097 YX= -0.0000 ZX= 0.0000 XY= 0.0000 YY= 41.8087 ZY= -8.5532 XZ= -0.0000 YZ= -16.2478 ZZ= -56.3643 Eigenvalues: -57.9064 43.3508 161.7097 8 H Isotropic = 24.4755 Anisotropy = 7.8403 XX= 20.8892 YX= 0.0000 ZX= 0.0000 XY= -0.0000 YY= 29.6478 ZY= -1.1078 XZ= -0.0000 YZ= -0.1113 ZZ= 22.8894 Eigenvalues: 20.8892 22.8349 29.7023 9 H Isotropic = 23.8070 Anisotropy = 8.2541 XX= 19.4690 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= 26.8207 ZY= 3.9089 XZ= -0.0000 YZ= 2.5409 ZZ= 25.1312 Eigenvalues: 19.4690 22.6422 29.3097 10 C Isotropic = 32.8856 Anisotropy = 168.3749 XX= 145.1355 YX= 0.0000 ZX= 0.0000 XY= -0.0000 YY= 10.0512 ZY= -41.8626 XZ= 0.0000 YZ= -26.6449 ZZ= -56.5299 Eigenvalues: -71.0052 24.5265 145.1355 11 C Isotropic = 54.7655 Anisotropy = 122.4875 XX= 136.4238 YX= -0.0000 ZX= 0.0000 XY= -0.0000 YY= 56.0155 ZY= -40.3696 XZ= -0.0000 YZ= -32.0189 ZZ= -28.1428 Eigenvalues: -41.5675 69.4402 136.4238 12 C Isotropic = -6.6324 Anisotropy = 158.6201 XX= 99.1144 YX= -0.0000 ZX= 0.0000 XY= -0.0000 YY= -90.4540 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= -28.5574 Eigenvalues: -90.4540 -28.5574 99.1144 13 C Isotropic = 54.7655 Anisotropy = 122.4875 XX= 136.4238 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= 56.0155 ZY= 40.3696 XZ= -0.0000 YZ= 32.0189 ZZ= -28.1428 Eigenvalues: -41.5675 69.4402 136.4238 14 C Isotropic = 32.8856 Anisotropy = 168.3749 XX= 145.1355 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= 10.0512 ZY= 41.8626 XZ= -0.0000 YZ= 26.6449 ZZ= -56.5299 Eigenvalues: -71.0052 24.5265 145.1355 15 C Isotropic = 44.2642 Anisotropy = 195.4735 XX= 174.5798 YX= -0.0000 ZX= -0.0000 XY= -0.0000 YY= -38.9891 ZY= 19.6666 XZ= -0.0000 YZ= 17.6499 ZZ= -2.7982 Eigenvalues: -46.8855 5.0981 174.5798 16 C Isotropic = 43.6497 Anisotropy = 166.4687 XX= 154.6288 YX= -0.0000 ZX= -0.0000 XY= 0.0000 YY= 33.6305 ZY= 8.5488 XZ= 0.0000 YZ= 10.0102 ZZ= -57.3103 Eigenvalues: -58.2475 34.5677 154.6288 17 C Isotropic = 48.7144 Anisotropy = 157.7168 XX= 153.8590 YX= -0.0000 ZX= -0.0000 XY= -0.0000 YY= -17.8162 ZY= -49.8456 XZ= 0.0000 YZ= -51.8261 ZZ= 10.1006 Eigenvalues: -56.5752 48.8595 153.8590 18 C Isotropic = 35.2203 Anisotropy = 202.4306 XX= 170.1740 YX= -0.0000 ZX= -0.0000 XY= -0.0000 YY= -57.8449 ZY= 24.0806 XZ= 0.0000 YZ= 24.2150 ZZ= -6.6684 Eigenvalues: -67.4401 2.9268 170.1740 19 C Isotropic = 49.0513 Anisotropy = 168.9875 XX= 161.7097 YX= 0.0000 ZX= 0.0000 XY= -0.0000 YY= 41.8087 ZY= 8.5532 XZ= -0.0000 YZ= 16.2478 ZZ= -56.3643 Eigenvalues: -57.9064 43.3508 161.7097 20 C Isotropic = 53.8362 Anisotropy = 177.9985 XX= 172.5019 YX= 0.0000 ZX= -0.0000 XY= 0.0000 YY= -14.4411 ZY= -47.5895 XZ= -0.0000 YZ= -44.8166 ZZ= 3.4478 Eigenvalues: -52.5575 41.5642 172.5019 21 H Isotropic = 23.8070 Anisotropy = 8.2541 XX= 19.4690 YX= 0.0000 ZX= -0.0000 XY= -0.0000 YY= 26.8207 ZY= -3.9089 XZ= -0.0000 YZ= -2.5409 ZZ= 25.1312 Eigenvalues: 19.4690 22.6422 29.3097 22 H Isotropic = 24.4755 Anisotropy = 7.8403 XX= 20.8892 YX= -0.0000 ZX= 0.0000 XY= -0.0000 YY= 29.6478 ZY= 1.1078 XZ= -0.0000 YZ= 0.1113 ZZ= 22.8894 Eigenvalues: 20.8892 22.8349 29.7023 23 C Isotropic = 160.1769 Anisotropy = 40.5245 XX= 139.4723 YX= 0.0000 ZX= -0.0000 XY= 0.0000 YY= 184.2286 ZY= -6.9834 XZ= -0.0000 YZ= -11.9922 ZZ= 156.8299 Eigenvalues: 139.4723 153.8652 187.1933 24 H Isotropic = 29.3435 Anisotropy = 7.8388 XX= 28.6249 YX= -2.7767 ZX= 4.2367 XY= -1.9575 YY= 29.8794 ZY= -2.2580 XZ= 3.2845 YZ= -1.0664 ZZ= 29.5262 Eigenvalues: 25.1671 28.2941 34.5694 25 H Isotropic = 29.8769 Anisotropy = 7.2012 XX= 25.0977 YX= 0.0000 ZX= -0.0000 XY= -0.0000 YY= 33.5393 ZY= 3.3895 XZ= 0.0000 YZ= 0.7062 ZZ= 30.9936 Eigenvalues: 25.0977 29.8553 34.6777 26 H Isotropic = 29.3435 Anisotropy = 7.8388 XX= 28.6249 YX= 2.7767 ZX= -4.2367 XY= 1.9575 YY= 29.8794 ZY= -2.2580 XZ= -3.2845 YZ= -1.0664 ZZ= 29.5262 Eigenvalues: 25.1671 28.2941 34.5694 27 H Isotropic = 24.4837 Anisotropy = 6.9779 XX= 21.1220 YX= 0.0000 ZX= -0.0000 XY= 0.0000 YY= 25.5598 ZY= -3.2911 XZ= -0.0000 YZ= -2.5267 ZZ= 26.7693 Eigenvalues: 21.1220 23.1934 29.1356 28 H Isotropic = 24.3515 Anisotropy = 7.1044 XX= 20.9022 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= 29.0746 ZY= 0.6877 XZ= -0.0000 YZ= -0.1264 ZZ= 23.0777 Eigenvalues: 20.9022 23.0645 29.0877 29 H Isotropic = 23.7309 Anisotropy = 7.9866 XX= 20.6876 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= 28.9829 ZY= 1.0031 XZ= -0.0000 YZ= 0.4729 ZZ= 21.5221 Eigenvalues: 20.6876 21.4498 29.0552 30 H Isotropic = 24.7603 Anisotropy = 9.5704 XX= 21.7507 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= 31.0945 ZY= 1.2527 XZ= -0.0000 YZ= 0.0837 ZZ= 21.4356 Eigenvalues: 21.3896 21.7507 31.1405 31 O Isotropic = -200.5557 Anisotropy = 925.6158 XX= 416.5215 YX= -0.0000 ZX= 0.0000 XY= -0.0000 YY= -305.8108 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= -712.3778 Eigenvalues: -712.3778 -305.8108 416.5215 32 H Isotropic = 24.7603 Anisotropy = 9.5704 XX= 21.7507 YX= -0.0000 ZX= 0.0000 XY= -0.0000 YY= 31.0945 ZY= -1.2527 XZ= -0.0000 YZ= -0.0837 ZZ= 21.4356 Eigenvalues: 21.3896 21.7507 31.1405 33 H Isotropic = 23.7309 Anisotropy = 7.9866 XX= 20.6876 YX= -0.0000 ZX= 0.0000 XY= -0.0000 YY= 28.9829 ZY= -1.0031 XZ= -0.0000 YZ= -0.4729 ZZ= 21.5221 Eigenvalues: 20.6876 21.4498 29.0552 34 H Isotropic = 24.3515 Anisotropy = 7.1044 XX= 20.9022 YX= -0.0000 ZX= 0.0000 XY= -0.0000 YY= 29.0746 ZY= -0.6877 XZ= -0.0000 YZ= 0.1264 ZZ= 23.0777 Eigenvalues: 20.9022 23.0645 29.0877 35 H Isotropic = 24.4837 Anisotropy = 6.9779 XX= 21.1220 YX= -0.0000 ZX= -0.0000 XY= 0.0000 YY= 25.5598 ZY= 3.2911 XZ= -0.0000 YZ= 2.5267 ZZ= 26.7693 Eigenvalues: 21.1220 23.1934 29.1356 36 H Isotropic = 29.3435 Anisotropy = 7.8388 XX= 28.6249 YX= -2.7767 ZX= -4.2367 XY= -1.9575 YY= 29.8794 ZY= 2.2580 XZ= -3.2845 YZ= 1.0664 ZZ= 29.5262 Eigenvalues: 25.1671 28.2941 34.5694 37 H Isotropic = 29.8769 Anisotropy = 7.2012 XX= 25.0977 YX= 0.0000 ZX= -0.0000 XY= -0.0000 YY= 33.5393 ZY= -3.3895 XZ= 0.0000 YZ= -0.7062 ZZ= 30.9936 Eigenvalues: 25.0977 29.8553 34.6777 38 H Isotropic = 29.3435 Anisotropy = 7.8388 XX= 28.6249 YX= 2.7767 ZX= 4.2367 XY= 1.9575 YY= 29.8794 ZY= 2.2580 XZ= 3.2845 YZ= 1.0664 ZZ= 29.5262 Eigenvalues: 25.1671 28.2941 34.5694 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 (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (A2) (B1) (B2) (B1) (A2) Virtual (B1) (A2) (B1) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (B1) (B2) (A1) (A1) (A2) (A1) (B2) (B1) (A2) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (A2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (B2) (A1) (A2) (B2) (A1) (B1) (B1) (A1) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (B1) (A2) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (B1) (B1) (A2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (B2) (B1) (B1) (A1) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A2) (A1) (A2) (B1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (B1) (B2) (A2) (A1) (A2) (B1) (B2) (A1) (A2) (A1) (B2) (B2) (B2) (B1) (A1) (A1) (B1) (B2) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (B2) (B1) (A1) (B1) (A2) (A1) (B1) (A2) (B2) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A2) (B1) (A2) (B1) (A2) (B1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A2) (B1) (A1) (B2) (A2) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (A2) (A2) (B1) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (A1) (B2) (A2) (B1) (B2) (A2) (A1) (A1) (A2) (B2) (B1) (A1) (B1) (B2) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (A2) (B1) (A2) (B1) (A2) (B2) (B1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (A2) (A1) (A1) (A1) (B2) (B1) (B2) (A2) (B2) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (B1) (A2) (B2) (B2) (A1) (A2) (B1) (B2) (B1) (A2) (A1) (A1) (B1) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.09001 -10.24669 -10.19461 -10.19461 -10.19121 Alpha occ. eigenvalues -- -10.19121 -10.18950 -10.18950 -10.18461 -10.18461 Alpha occ. eigenvalues -- -10.18367 -10.18367 -10.18114 -10.18114 -10.17993 Alpha occ. eigenvalues -- -10.17993 -10.17634 -10.17634 -10.17304 -10.17303 Alpha occ. eigenvalues -- -1.02289 -0.87621 -0.87619 -0.81626 -0.81270 Alpha occ. eigenvalues -- -0.77453 -0.76199 -0.75931 -0.75894 -0.71263 Alpha occ. eigenvalues -- -0.69684 -0.65159 -0.62620 -0.62304 -0.60940 Alpha occ. eigenvalues -- -0.58887 -0.56360 -0.52579 -0.51887 -0.51726 Alpha occ. eigenvalues -- -0.48409 -0.47757 -0.46891 -0.46749 -0.45766 Alpha occ. eigenvalues -- -0.43864 -0.43296 -0.43292 -0.43245 -0.43219 Alpha occ. eigenvalues -- -0.42450 -0.41291 -0.40075 -0.39756 -0.39684 Alpha occ. eigenvalues -- -0.38035 -0.37912 -0.37445 -0.37439 -0.36170 Alpha occ. eigenvalues -- -0.35688 -0.34723 -0.34718 -0.30694 -0.29880 Alpha occ. eigenvalues -- -0.26746 -0.26746 -0.24812 -0.23689 -0.23057 Alpha virt. eigenvalues -- -0.09287 -0.04644 -0.02476 -0.02442 -0.00171 Alpha virt. eigenvalues -- 0.00086 0.00156 0.00716 0.01787 0.01885 Alpha virt. eigenvalues -- 0.02150 0.03112 0.03376 0.03716 0.04492 Alpha virt. eigenvalues -- 0.04787 0.05001 0.05068 0.05088 0.05691 Alpha virt. eigenvalues -- 0.05792 0.06425 0.06853 0.06988 0.07366 Alpha virt. eigenvalues -- 0.07612 0.08192 0.08279 0.08993 0.09375 Alpha virt. eigenvalues -- 0.09754 0.09854 0.10485 0.11599 0.11629 Alpha virt. eigenvalues -- 0.11954 0.12267 0.12656 0.13071 0.13332 Alpha virt. eigenvalues -- 0.13713 0.13791 0.14197 0.14229 0.14566 Alpha virt. eigenvalues -- 0.15004 0.15124 0.15566 0.15596 0.15729 Alpha virt. eigenvalues -- 0.15886 0.16247 0.17114 0.17345 0.17670 Alpha virt. eigenvalues -- 0.18026 0.18307 0.18416 0.18875 0.19211 Alpha virt. eigenvalues -- 0.19579 0.19729 0.19895 0.20261 0.20379 Alpha virt. eigenvalues -- 0.20701 0.20878 0.21014 0.21186 0.21799 Alpha virt. eigenvalues -- 0.22054 0.22064 0.22429 0.22516 0.23166 Alpha virt. eigenvalues -- 0.23441 0.23718 0.23823 0.24330 0.24687 Alpha virt. eigenvalues -- 0.24974 0.25116 0.25163 0.25465 0.26027 Alpha virt. eigenvalues -- 0.26257 0.26559 0.27285 0.28046 0.28399 Alpha virt. eigenvalues -- 0.29361 0.29617 0.30237 0.30410 0.30843 Alpha virt. eigenvalues -- 0.30923 0.31819 0.31887 0.32381 0.32413 Alpha virt. eigenvalues -- 0.32682 0.34181 0.34445 0.35378 0.36167 Alpha virt. eigenvalues -- 0.37239 0.37838 0.37889 0.38903 0.39889 Alpha virt. eigenvalues -- 0.40200 0.40511 0.41302 0.42908 0.43433 Alpha virt. eigenvalues -- 0.43450 0.44198 0.45211 0.46519 0.46707 Alpha virt. eigenvalues -- 0.47593 0.47755 0.48056 0.48454 0.49105 Alpha virt. eigenvalues -- 0.49840 0.50523 0.50704 0.51226 0.51325 Alpha virt. eigenvalues -- 0.51743 0.51784 0.52072 0.52156 0.53228 Alpha virt. eigenvalues -- 0.53381 0.53771 0.53888 0.54112 0.54844 Alpha virt. eigenvalues -- 0.54881 0.55020 0.55660 0.56053 0.56717 Alpha virt. eigenvalues -- 0.56841 0.57261 0.57775 0.58180 0.58324 Alpha virt. eigenvalues -- 0.58945 0.59610 0.59846 0.59862 0.60328 Alpha virt. eigenvalues -- 0.60880 0.61201 0.61569 0.62467 0.62523 Alpha virt. eigenvalues -- 0.63119 0.64707 0.64732 0.65286 0.65326 Alpha virt. eigenvalues -- 0.65878 0.66540 0.66654 0.67041 0.67339 Alpha virt. eigenvalues -- 0.68021 0.68117 0.68981 0.69131 0.69312 Alpha virt. eigenvalues -- 0.69668 0.69793 0.70434 0.70898 0.71759 Alpha virt. eigenvalues -- 0.73505 0.73772 0.73991 0.74022 0.74154 Alpha virt. eigenvalues -- 0.74267 0.75299 0.75337 0.76413 0.76437 Alpha virt. eigenvalues -- 0.77380 0.78004 0.78261 0.78856 0.80024 Alpha virt. eigenvalues -- 0.80858 0.81361 0.81557 0.81775 0.82044 Alpha virt. eigenvalues -- 0.82769 0.83207 0.83467 0.83594 0.83868 Alpha virt. eigenvalues -- 0.84159 0.84165 0.85555 0.86331 0.86565 Alpha virt. eigenvalues -- 0.87400 0.88250 0.89419 0.89823 0.91025 Alpha virt. eigenvalues -- 0.91202 0.91743 0.92571 0.93157 0.95530 Alpha virt. eigenvalues -- 0.95603 0.96465 0.98496 0.98863 0.99189 Alpha virt. eigenvalues -- 0.99684 0.99731 0.99942 1.02784 1.02898 Alpha virt. eigenvalues -- 1.03076 1.05216 1.05597 1.06976 1.08026 Alpha virt. eigenvalues -- 1.08168 1.09218 1.09994 1.11378 1.12326 Alpha virt. eigenvalues -- 1.13388 1.13533 1.13825 1.15119 1.15241 Alpha virt. eigenvalues -- 1.17111 1.17191 1.17221 1.18909 1.20846 Alpha virt. eigenvalues -- 1.20975 1.21103 1.22785 1.22797 1.23359 Alpha virt. eigenvalues -- 1.23848 1.24231 1.25032 1.25678 1.25719 Alpha virt. eigenvalues -- 1.26028 1.27180 1.27494 1.28528 1.29946 Alpha virt. eigenvalues -- 1.30412 1.31137 1.32852 1.33759 1.33880 Alpha virt. eigenvalues -- 1.34924 1.35229 1.35655 1.35863 1.36664 Alpha virt. eigenvalues -- 1.36975 1.38154 1.38562 1.39912 1.39922 Alpha virt. eigenvalues -- 1.40157 1.40902 1.42604 1.44206 1.45731 Alpha virt. eigenvalues -- 1.45748 1.45952 1.48879 1.49744 1.50540 Alpha virt. eigenvalues -- 1.52514 1.58172 1.58912 1.59747 1.60009 Alpha virt. eigenvalues -- 1.61675 1.61957 1.63033 1.64013 1.65279 Alpha virt. eigenvalues -- 1.65919 1.67650 1.69757 1.69772 1.71389 Alpha virt. eigenvalues -- 1.71925 1.71985 1.72258 1.72968 1.73820 Alpha virt. eigenvalues -- 1.76437 1.76865 1.77612 1.77636 1.80158 Alpha virt. eigenvalues -- 1.80513 1.80746 1.80849 1.82431 1.84823 Alpha virt. eigenvalues -- 1.85929 1.86097 1.87165 1.87802 1.88869 Alpha virt. eigenvalues -- 1.92830 1.94998 1.95835 1.97096 1.97757 Alpha virt. eigenvalues -- 1.99236 2.01273 2.01280 2.02316 2.06242 Alpha virt. eigenvalues -- 2.10022 2.13945 2.18371 2.18969 2.19094 Alpha virt. eigenvalues -- 2.19596 2.19762 2.21768 2.26010 2.26260 Alpha virt. eigenvalues -- 2.26831 2.26865 2.29981 2.30498 2.33802 Alpha virt. eigenvalues -- 2.33892 2.35515 2.35737 2.35906 2.37149 Alpha virt. eigenvalues -- 2.41808 2.43051 2.45742 2.48118 2.49138 Alpha virt. eigenvalues -- 2.51972 2.53730 2.54281 2.57189 2.60459 Alpha virt. eigenvalues -- 2.63151 2.63154 2.63513 2.63794 2.64912 Alpha virt. eigenvalues -- 2.64950 2.68314 2.71783 2.72430 2.73134 Alpha virt. eigenvalues -- 2.73222 2.73272 2.74109 2.74137 2.74609 Alpha virt. eigenvalues -- 2.76505 2.76772 2.77531 2.77727 2.78240 Alpha virt. eigenvalues -- 2.81263 2.82186 2.82578 2.84336 2.84556 Alpha virt. eigenvalues -- 2.85596 2.86579 2.87976 2.88018 2.88654 Alpha virt. eigenvalues -- 2.88874 2.89282 2.91711 2.93550 2.93663 Alpha virt. eigenvalues -- 2.96599 2.97310 2.97824 2.99213 2.99576 Alpha virt. eigenvalues -- 3.04943 3.08415 3.08647 3.08843 3.09815 Alpha virt. eigenvalues -- 3.10207 3.10474 3.11031 3.11693 3.11762 Alpha virt. eigenvalues -- 3.11975 3.12363 3.14651 3.15062 3.16938 Alpha virt. eigenvalues -- 3.18080 3.18087 3.20870 3.22468 3.24093 Alpha virt. eigenvalues -- 3.24793 3.26104 3.26146 3.26454 3.26848 Alpha virt. eigenvalues -- 3.27345 3.30936 3.31036 3.31205 3.31210 Alpha virt. eigenvalues -- 3.32797 3.33048 3.34179 3.36673 3.36984 Alpha virt. eigenvalues -- 3.37287 3.37292 3.38926 3.39761 3.41184 Alpha virt. eigenvalues -- 3.41215 3.42242 3.44794 3.45390 3.45724 Alpha virt. eigenvalues -- 3.45990 3.46849 3.47553 3.48621 3.48866 Alpha virt. eigenvalues -- 3.49532 3.50855 3.51590 3.53358 3.53875 Alpha virt. eigenvalues -- 3.54162 3.54688 3.55234 3.55324 3.56939 Alpha virt. eigenvalues -- 3.57582 3.58581 3.58882 3.59418 3.60682 Alpha virt. eigenvalues -- 3.60993 3.62770 3.62900 3.62904 3.63618 Alpha virt. eigenvalues -- 3.64071 3.64484 3.64944 3.65647 3.66037 Alpha virt. eigenvalues -- 3.66215 3.68876 3.69579 3.71063 3.72687 Alpha virt. eigenvalues -- 3.72821 3.72932 3.73686 3.75004 3.75090 Alpha virt. eigenvalues -- 3.79218 3.79437 3.79945 3.79965 3.81114 Alpha virt. eigenvalues -- 3.82952 3.83011 3.83803 3.84972 3.85843 Alpha virt. eigenvalues -- 3.86434 3.87487 3.89475 3.91770 3.93534 Alpha virt. eigenvalues -- 3.94381 3.96756 3.98549 4.00497 4.05515 Alpha virt. eigenvalues -- 4.06222 4.06551 4.09136 4.09182 4.12080 Alpha virt. eigenvalues -- 4.12455 4.14251 4.14386 4.15282 4.17009 Alpha virt. eigenvalues -- 4.20390 4.20654 4.20656 4.23592 4.26304 Alpha virt. eigenvalues -- 4.28521 4.32242 4.35021 4.35138 4.53899 Alpha virt. eigenvalues -- 4.55290 4.56720 4.63598 4.67117 4.67724 Alpha virt. eigenvalues -- 4.68318 4.80589 4.81274 4.81294 4.87043 Alpha virt. eigenvalues -- 5.08826 5.08943 5.20192 5.30431 5.30855 Alpha virt. eigenvalues -- 5.45333 6.08307 6.83232 6.91859 7.07374 Alpha virt. eigenvalues -- 7.27821 7.35159 23.66647 23.68365 23.85006 Alpha virt. eigenvalues -- 23.91413 23.95014 23.98308 24.01492 24.03125 Alpha virt. eigenvalues -- 24.04028 24.07468 24.07473 24.13395 24.13522 Alpha virt. eigenvalues -- 24.16279 24.16851 24.21660 24.21909 24.23023 Alpha virt. eigenvalues -- 24.26894 50.07040 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.234546 0.133412 0.102322 -0.035705 0.007597 -0.163718 2 C 0.133412 4.993570 0.002946 0.404341 -0.333150 0.318132 3 C 0.102322 0.002946 7.034774 -0.880507 0.293250 -0.765844 4 C -0.035705 0.404341 -0.880507 6.514157 0.171238 0.509187 5 C 0.007597 -0.333150 0.293250 0.171238 4.967955 0.165561 6 C -0.163718 0.318132 -0.765844 0.509187 0.165561 7.194993 7 C -0.005223 0.092420 0.569851 -0.871514 0.250991 -1.462578 8 H -0.004437 -0.040489 0.039655 -0.001589 0.022109 -0.026596 9 H 0.002620 0.023155 -0.006002 0.017713 -0.046860 0.411433 10 C -0.007896 -0.067628 0.075212 -0.396672 0.003191 0.377752 11 C -0.004831 0.008648 -0.243580 0.023659 -0.211508 0.170057 12 C 0.004969 0.015090 0.001235 0.065317 0.164121 -0.250076 13 C 0.000251 0.006781 -0.019260 0.100895 0.107142 -0.109019 14 C 0.000053 0.001620 0.004365 0.013392 0.064535 -0.016276 15 C -0.000010 -0.000451 0.000617 -0.001815 -0.020054 0.007916 16 C -0.000001 -0.000019 0.000034 -0.000435 -0.001815 0.000571 17 C -0.000000 0.000003 0.000002 0.000034 0.000617 -0.000301 18 C -0.000000 -0.000003 0.000003 -0.000019 -0.000451 0.000216 19 C -0.000000 0.000044 -0.000058 -0.000162 0.002335 -0.001543 20 C 0.000002 0.000216 -0.000301 0.000571 0.007916 -0.002130 21 H -0.000000 -0.000001 0.000001 0.000005 -0.000131 0.000015 22 H -0.000000 -0.000000 0.000000 0.000000 -0.000001 0.000000 23 C -0.000000 -0.000000 -0.000000 -0.000001 -0.000010 0.000002 24 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 25 H -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 -0.000006 0.000001 29 H -0.000000 -0.000002 -0.000002 -0.000108 -0.000124 -0.000088 30 H -0.000000 0.000050 -0.000125 -0.000603 0.001250 -0.000655 31 O 0.000006 0.000116 0.001544 0.020181 0.001566 -0.004285 32 H 0.000221 0.000351 0.005779 -0.003922 -0.016510 0.015345 33 H 0.000191 0.001281 0.021346 0.005150 -0.073405 0.004695 34 H 0.003251 0.021561 -0.052697 0.433496 -0.072913 0.011889 35 H -0.012926 -0.081636 0.366806 0.019794 0.028298 -0.009548 36 H 0.390957 -0.003782 0.012168 0.000438 0.000284 -0.003049 37 H 0.447539 -0.094016 -0.039291 0.028644 -0.001709 0.009519 38 H 0.390957 -0.003782 0.012168 0.000438 0.000284 -0.003049 7 8 9 10 11 12 1 C -0.005223 -0.004437 0.002620 -0.007896 -0.004831 0.004969 2 C 0.092420 -0.040489 0.023155 -0.067628 0.008648 0.015090 3 C 0.569851 0.039655 -0.006002 0.075212 -0.243580 0.001235 4 C -0.871514 -0.001589 0.017713 -0.396672 0.023659 0.065317 5 C 0.250991 0.022109 -0.046860 0.003191 -0.211508 0.164121 6 C -1.462578 -0.026596 0.411433 0.377752 0.170057 -0.250076 7 C 7.695244 0.341398 -0.070235 -0.089113 -0.145662 0.118801 8 H 0.341398 0.589922 -0.007075 0.005358 -0.003486 0.000253 9 H -0.070235 -0.007075 0.599514 -0.014409 0.003677 0.003425 10 C -0.089113 0.005358 -0.014409 6.385064 0.615898 -0.358670 11 C -0.145662 -0.003486 0.003677 0.615898 7.540989 -0.841400 12 C 0.118801 0.000253 0.003425 -0.358670 -0.841400 7.681182 13 C 0.026581 -0.000186 -0.001740 -0.705122 -0.866738 -0.841400 14 C -0.007866 0.000029 0.000570 0.066025 -0.705122 -0.358670 15 C 0.002335 -0.000001 -0.000131 0.064535 0.107142 0.164121 16 C -0.000162 0.000000 0.000005 0.013392 0.100895 0.065317 17 C -0.000058 0.000000 0.000001 0.004365 -0.019260 0.001235 18 C 0.000044 -0.000000 -0.000001 0.001620 0.006781 0.015090 19 C -0.000816 -0.000000 0.000008 -0.007866 0.026581 0.118801 20 C -0.001543 0.000000 0.000015 -0.016276 -0.109019 -0.250076 21 H 0.000008 -0.000000 0.000000 0.000570 -0.001740 0.003425 22 H -0.000000 -0.000000 -0.000000 0.000029 -0.000186 0.000253 23 C -0.000000 -0.000000 -0.000000 0.000053 0.000251 0.004969 24 H 0.000000 -0.000000 -0.000000 0.000000 -0.000001 -0.000002 25 H 0.000000 -0.000000 -0.000000 -0.000000 0.000001 0.000015 26 H 0.000000 -0.000000 -0.000000 0.000000 -0.000001 -0.000002 27 H 0.000000 -0.000000 -0.000000 -0.000005 0.000027 -0.000027 28 H 0.000000 -0.000000 0.000000 -0.000001 -0.000322 0.004247 29 H -0.000036 0.000000 -0.000000 0.004662 -0.001872 -0.003155 30 H -0.001628 0.000000 -0.000080 0.012495 0.019426 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7.695244 -1.462578 -0.070235 0.341398 -0.005223 -0.038324 20 C -1.462578 7.194993 0.411433 -0.026596 -0.163718 -0.003049 21 H -0.070235 0.411433 0.599514 -0.007075 0.002620 -0.000017 22 H 0.341398 -0.026596 -0.007075 0.589922 -0.004437 0.001612 23 C -0.005223 -0.163718 0.002620 -0.004437 5.234546 0.390957 24 H -0.038324 -0.003049 -0.000017 0.001612 0.390957 0.564623 25 H 0.016964 0.009519 0.000024 -0.000091 0.447539 -0.024713 26 H -0.038324 -0.003049 -0.000017 0.001612 0.390957 -0.038444 27 H 0.014222 -0.009548 0.000112 -0.000445 -0.012926 0.000064 28 H -0.009632 0.011889 -0.000511 0.000100 0.003251 0.000018 29 H 0.003172 0.004695 -0.000294 0.000027 0.000191 -0.000000 30 H 0.024374 0.015345 0.002372 0.000053 0.000221 0.000000 31 O 0.004461 -0.004285 0.000054 0.000000 0.000006 0.000000 32 H -0.001628 -0.000655 -0.000080 0.000000 -0.000000 0.000000 33 H -0.000036 -0.000088 -0.000000 0.000000 -0.000000 0.000000 34 H 0.000000 0.000001 0.000000 -0.000000 0.000000 0.000000 35 H 0.000000 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0.000240 -0.000126 0.001715 0.000037 -0.066790 0.259255 14 C 0.000696 0.000074 0.004117 -0.006080 0.411491 -0.001090 15 C -0.001709 0.000284 0.028298 -0.072913 -0.073405 -0.016510 16 C 0.028644 0.000438 0.019794 0.433496 0.005150 -0.003922 17 C -0.039291 0.012168 0.366806 -0.052697 0.021346 0.005779 18 C -0.094016 -0.003782 -0.081636 0.021561 0.001281 0.000351 19 C 0.016964 -0.038324 0.014222 -0.009632 0.003172 0.024374 20 C 0.009519 -0.003049 -0.009548 0.011889 0.004695 0.015345 21 H 0.000024 -0.000017 0.000112 -0.000511 -0.000294 0.002372 22 H -0.000091 0.001612 -0.000445 0.000100 0.000027 0.000053 23 C 0.447539 0.390957 -0.012926 0.003251 0.000191 0.000221 24 H -0.024713 -0.038444 0.000064 0.000018 -0.000000 0.000000 25 H 0.556744 -0.024713 0.005637 -0.000065 0.000000 0.000000 26 H -0.024713 0.564623 0.000064 0.000018 -0.000000 0.000000 27 H 0.005637 0.000064 0.588346 -0.006311 -0.000056 -0.000000 28 H -0.000065 0.000018 -0.006311 0.573989 0.007364 0.000080 29 H 0.000000 -0.000000 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-0.009632 0.014222 -0.038324 8 H 0.000000 0.000053 0.000027 0.000100 -0.000445 0.001612 9 H 0.000054 0.002372 -0.000294 -0.000511 0.000112 -0.000017 10 C -0.201582 -0.001090 0.411491 -0.006080 0.004117 0.000074 11 C 0.151872 0.259255 -0.066790 0.000037 0.001715 -0.000126 12 C 0.228972 -0.022097 -0.003155 0.004247 -0.000027 -0.000002 13 C 0.151872 0.019426 -0.001872 -0.000322 0.000027 -0.000001 14 C -0.201582 0.012495 0.004662 -0.000001 -0.000005 0.000000 15 C 0.001566 0.001250 -0.000124 -0.000006 0.000000 -0.000000 16 C 0.020181 -0.000603 -0.000108 -0.000000 -0.000000 0.000000 17 C 0.001544 -0.000125 -0.000002 -0.000000 -0.000000 0.000000 18 C 0.000116 0.000050 -0.000002 -0.000000 0.000000 -0.000000 19 C 0.004461 -0.001628 -0.000036 0.000000 0.000000 0.000000 20 C -0.004285 -0.000655 -0.000088 0.000001 0.000000 0.000000 21 H 0.000054 -0.000080 -0.000000 0.000000 -0.000000 -0.000000 22 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 23 C 0.000006 -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 -0.000000 -0.000000 0.000000 -0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 27 H 0.000002 -0.000000 -0.000000 0.000000 -0.000000 0.000000 28 H -0.000267 0.000000 0.000000 -0.000000 0.000000 0.000000 29 H 0.011068 -0.000033 -0.000017 0.000000 -0.000000 0.000000 30 H 0.004025 0.003116 -0.000033 0.000000 -0.000000 0.000000 31 O 8.302357 0.004025 0.011068 -0.000267 0.000002 0.000000 32 H 0.004025 0.617950 0.009268 0.000080 -0.000000 0.000000 33 H 0.011068 0.009268 0.537666 0.007364 -0.000056 -0.000000 34 H -0.000267 0.000080 0.007364 0.573989 -0.006311 0.000018 35 H 0.000002 -0.000000 -0.000056 -0.006311 0.588346 0.000064 36 H 0.000000 0.000000 -0.000000 0.000018 0.000064 0.564623 37 H -0.000000 0.000000 0.000000 -0.000065 0.005637 -0.024713 38 H 0.000000 0.000000 -0.000000 0.000018 0.000064 -0.038444 37 38 1 C 0.447539 0.390957 2 C -0.094016 -0.003782 3 C -0.039291 0.012168 4 C 0.028644 0.000438 5 C -0.001709 0.000284 6 C 0.009519 -0.003049 7 C 0.016964 -0.038324 8 H -0.000091 0.001612 9 H 0.000024 -0.000017 10 C 0.000696 0.000074 11 C 0.000240 -0.000126 12 C 0.000015 -0.000002 13 C 0.000001 -0.000001 14 C -0.000000 0.000000 15 C -0.000000 -0.000000 16 C -0.000000 0.000000 17 C -0.000000 0.000000 18 C -0.000000 -0.000000 19 C 0.000000 0.000000 20 C 0.000000 0.000000 21 H -0.000000 -0.000000 22 H -0.000000 -0.000000 23 C -0.000000 0.000000 24 H 0.000000 -0.000000 25 H 0.000000 0.000000 26 H 0.000000 0.000000 27 H -0.000000 0.000000 28 H 0.000000 0.000000 29 H -0.000000 0.000000 30 H -0.000000 0.000000 31 O -0.000000 0.000000 32 H 0.000000 0.000000 33 H 0.000000 -0.000000 34 H -0.000065 0.000018 35 H 0.005637 0.000064 36 H -0.024713 -0.038444 37 H 0.556744 -0.024713 38 H -0.024713 0.564623 Mulliken charges: 1 1 C -0.484147 2 C 0.601224 3 C -0.536410 4 C -0.135598 5 C 0.518410 6 C -0.378530 7 C -0.418153 8 H 0.082267 9 H 0.082676 10 C -0.174266 11 C 0.184620 12 C 0.285760 13 C 0.184620 14 C -0.174266 15 C 0.518410 16 C -0.135598 17 C -0.536410 18 C 0.601224 19 C -0.418153 20 C -0.378530 21 H 0.082676 22 H 0.082267 23 C -0.484147 24 H 0.138220 25 H 0.118575 26 H 0.138220 27 H 0.081747 28 H 0.092753 29 H 0.128602 30 H 0.071335 31 O -0.508849 32 H 0.071335 33 H 0.128602 34 H 0.092753 35 H 0.081747 36 H 0.138220 37 H 0.118575 38 H 0.138220 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.089133 2 C 0.601224 3 C -0.454663 4 C -0.042844 5 C 0.518410 6 C -0.295854 7 C -0.335886 10 C -0.045664 11 C 0.255955 12 C 0.285760 13 C 0.255955 14 C -0.045664 15 C 0.518410 16 C -0.042844 17 C -0.454663 18 C 0.601224 19 C -0.335886 20 C -0.295854 23 C -0.089133 31 O -0.508849 Electronic spatial extent (au): = 13106.7778 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -3.6206 Tot= 3.6206 Quadrupole moment (field-independent basis, Debye-Ang): XX= -126.1617 YY= -77.4040 ZZ= -116.5345 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.4616 YY= 29.2960 ZZ= -9.8344 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= -22.2164 XYY= -0.0000 XXY= -0.0000 XXZ= 0.9753 XZZ= -0.0000 YZZ= 0.0000 YYZ= -17.1116 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -160.4958 YYYY= -14661.7880 ZZZZ= -1184.4636 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -3066.0813 XXZZ= -230.9624 YYZZ= -2781.9261 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 1.251783201684D+03 E-N=-4.385840492307D+03 KE= 8.067994868313D+02 Symmetry A1 KE= 4.388193446708D+02 Symmetry A2 KE= 1.061121621676D+01 Symmetry B1 KE= 1.434618477871D+01 Symmetry B2 KE= 3.430227411651D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C19H18O1\ESSELMAN\18-May- 2025\0\\#N B3LYP/6-311+G(2d,p) NMR\\C19H18O trans trans dialdol produc t C2v\\0,1\C\C,1,1.50617348\C,2,1.393598938,1,121.5354507\C,3,1.389269 448,2,121.0176439,1,180.,0\C,4,1.400492279,3,121.3171692,2,0.,0\C,5,1. 40526321,4,117.5046964,3,0.,0\C,2,1.401542903,3,117.8242,4,0.,0\H,7,1. 085003754,2,119.3055784,3,180.,0\H,6,1.08304353,7,119.0889202,2,180.,0 \C,5,1.457576526,4,118.9103502,3,180.,0\C,10,1.342609949,5,128.1489707 ,4,180.,0\C,11,1.481791385,10,121.1804113,5,180.,0\C,12,1.481791385,11 ,115.7403635,10,180.,0\C,13,1.342609949,12,121.1804113,11,180.,0\C,14, 1.457576526,13,128.1489707,12,180.,0\C,15,1.400492279,14,118.9103502,1 3,180.,0\C,16,1.389269448,15,121.3171692,14,180.,0\C,17,1.393598938,16 ,121.0176439,15,0.,0\C,18,1.401542903,17,117.8242,16,0.,0\C,15,1.40526 321,16,117.5046964,17,0.,0\H,20,1.08304353,15,119.9421506,16,180.,0\H, 19,1.085003754,20,119.3270603,15,180.,0\C,18,1.50617348,19,120.6403494 ,20,180.,0\H,23,1.093690564,18,111.1678439,19,59.58558703,0\H,23,1.090 624812,18,111.4259268,19,180.,0\H,23,1.093690564,18,111.1678439,19,-59 .58558703,0\H,17,1.084402329,18,119.5323936,19,180.,0\H,16,1.084289065 ,15,119.0544217,20,180.,0\H,14,1.087152075,13,115.8670541,12,0.,0\H,13 ,1.084491731,12,117.2340044,11,0.,0\O,12,1.226168,11,122.1298182,10,0. ,0\H,11,1.084491731,10,121.5855843,5,0.,0\H,10,1.087152075,11,115.8670 541,12,0.,0\H,4,1.084289065,5,119.0544217,6,180.,0\H,3,1.084402329,4,1 19.4499625,5,180.,0\H,1,1.093690564,2,111.1678439,3,-120.414413,0\H,1, 1.090624812,2,111.4259268,3,0.,0\H,1,1.093690564,2,111.1678439,3,120.4 14413,0\\Version=ES64L-G16RevC.01\State=1-A1\HF=-810.3111026\RMSD=4.80 5e-09\Dipole=-1.3085715,0.,-0.5628086\Quadrupole=-2.7701642,-14.469249 5,17.2394136,0.,-10.5592578,0.\PG=C02V [C2(C1O1),SGV(C18H14),X(H4)]\\@ The archive entry for this job was punched. ON INDUCTION, OR "WHY DO YOU BELIEVE THE SUN WILL RISE TOMORROW?": ... THE FARMER WHO HAS FED THE CHICKEN EVERY DAY THROUGHOUT ITS LIFE AT LAST WRINGS ITS NECK INSTEAD, SHOWING THAT MORE REFINED VIEWS AS TO THE UNIFORMITY OF NATURE WOULD HAVE BEEN USEFUL TO THE CHICKEN. -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 51 minutes 10.8 seconds. Elapsed time: 0 days 0 hours 3 minutes 30.6 seconds. File lengths (MBytes): RWF= 243 Int= 0 D2E= 0 Chk= 33 Scr= 1 Normal termination of Gaussian 16 at Sun May 18 13:15:25 2025.