Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/672939/Gau-13731.inp" -scrdir="/scratch/webmo-13362/672939/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 13732. 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 25-Dec-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity -------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,74=-5/1,2,3,8; 4//1; 5/5=2,38=5/2; 8/6=1,10=90,11=11/1; 10/13=100,45=16/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/9=1/99; ------------------------------------------------------- C19H15OCl UW-Bootcamp (4-chlorophenyl)-diphenylmethanol ------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 H 7 B7 6 A6 5 D5 0 H 6 B8 5 A7 4 D6 0 H 5 B9 4 A8 3 D7 0 H 4 B10 3 A9 2 D8 0 H 3 B11 2 A10 7 D9 0 C 1 B12 2 A11 3 D10 0 C 13 B13 1 A12 2 D11 0 C 14 B14 13 A13 1 D12 0 C 15 B15 14 A14 13 D13 0 C 16 B16 15 A15 14 D14 0 C 13 B17 14 A16 15 D15 0 H 18 B18 13 A17 14 D16 0 H 17 B19 18 A18 13 D17 0 Cl 16 B20 17 A19 18 D18 0 H 15 B21 14 A20 13 D19 0 H 14 B22 13 A21 18 D20 0 C 1 B23 2 A22 3 D21 0 C 24 B24 1 A23 2 D22 0 C 25 B25 24 A24 1 D23 0 C 26 B26 25 A25 24 D24 0 C 27 B27 26 A26 25 D25 0 C 24 B28 25 A27 26 D26 0 H 29 B29 24 A28 25 D27 0 H 28 B30 29 A29 24 D28 0 H 27 B31 28 A30 29 D29 0 H 26 B32 27 A31 28 D30 0 H 25 B33 24 A32 29 D31 0 O 1 B34 2 A33 3 D32 0 H 35 B35 1 A34 2 D33 0 Variables: B1 1.53733 B2 1.39669 B3 1.38944 B4 1.39179 B5 1.38922 B6 1.39246 B7 1.08297 B8 1.08374 B9 1.08352 B10 1.08377 B11 1.08157 B12 1.54285 B13 1.39277 B14 1.39258 B15 1.38493 B16 1.38876 B17 1.39756 B18 1.08242 B19 1.08191 B20 1.75802 B21 1.08199 B22 1.08095 B23 1.53805 B24 1.39402 B25 1.39451 B26 1.38775 B27 1.39337 B28 1.40144 B29 1.08295 B30 1.08368 B31 1.08352 B32 1.08362 B33 1.08138 B34 1.44293 B35 0.96385 A1 119.29731 A2 120.61444 A3 120.37013 A4 119.39619 A5 120.22324 A6 119.20913 A7 120.18139 A8 120.30486 A9 119.58226 A10 119.43721 A11 108.59451 A12 120.88017 A13 121.34574 A14 119.30721 A15 120.68748 A16 118.00151 A17 120.09392 A18 120.58547 A19 119.56341 A20 120.49084 A21 119.62379 A22 112.50078 A23 123.41391 A24 120.7212 A25 120.35279 A26 119.44157 A27 118.39073 A28 119.32103 A29 119.70654 A30 120.24628 A31 120.16149 A32 120.14751 A33 105.76524 A34 107.93342 D1 177.41342 D2 -0.33285 D3 0.24399 D4 0.0353 D5 178.82346 D6 179.56138 D7 -179.98914 D8 179.66487 D9 179.54349 D10 -83.18287 D11 125.91399 D12 179.82911 D13 0.0938 D14 0.37636 D15 -0.68619 D16 -178.6798 D17 -179.95076 D18 -179.8721 D19 179.7838 D20 178.04943 D21 151.02622 D22 127.67905 D23 176.60003 D24 -0.24795 D25 -0.1791 D26 0.55086 D27 179.57969 D28 -179.82903 D29 -179.85131 D30 179.64488 D31 -179.32553 D32 34.31565 D33 153.58093 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 1.537333 3 6 0 1.218039 0.000000 2.220789 4 6 0 1.250574 0.053964 3.608803 5 6 0 0.067045 0.115859 4.338527 6 6 0 -1.148935 0.118093 3.666720 7 6 0 -1.181442 0.058155 2.275933 8 1 0 -2.138771 0.041479 1.769906 9 1 0 -2.078398 0.158775 4.222534 10 1 0 0.093654 0.158083 5.420896 11 1 0 2.204973 0.047576 4.122259 12 1 0 2.141824 -0.052261 1.660715 13 6 0 0.173577 1.451971 -0.491966 14 6 0 1.188717 1.787791 -1.384451 15 6 0 1.352058 3.094443 -1.837499 16 6 0 0.488412 4.080154 -1.389715 17 6 0 -0.527454 3.778189 -0.492230 18 6 0 -0.673938 2.470946 -0.048587 19 1 0 -1.460764 2.251843 0.661720 20 1 0 -1.190701 4.556804 -0.139542 21 17 0 0.683763 5.733478 -1.954501 22 1 0 2.147691 3.340603 -2.528206 23 1 0 1.878895 1.026417 -1.719737 24 6 0 -1.243118 -0.688328 -0.588605 25 6 0 -2.071567 -0.094359 -1.539488 26 6 0 -3.144607 -0.796403 -2.087542 27 6 0 -3.400872 -2.102999 -1.696414 28 6 0 -2.574302 -2.710211 -0.753254 29 6 0 -1.508176 -2.010392 -0.206599 30 1 0 -0.869976 -2.488853 0.525896 31 1 0 -2.763035 -3.730827 -0.441671 32 1 0 -4.235162 -2.647661 -2.122227 33 1 0 -3.776487 -0.314790 -2.824431 34 1 0 -1.886359 0.920754 -1.862961 35 8 0 1.146950 -0.782855 -0.392039 36 1 0 0.968540 -1.155080 -1.263036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537333 0.000000 3 C 2.532888 1.396686 0.000000 4 C 3.819725 2.420296 1.389443 0.000000 5 C 4.340592 2.804391 2.413095 1.391787 0.000000 6 C 3.844325 2.422455 2.776189 2.401064 1.389221 7 C 2.564967 1.394531 2.400819 2.773312 2.411710 8 H 2.776442 2.151778 3.387209 3.856079 3.386587 9 H 4.709006 3.399302 3.859882 3.386695 2.149004 10 H 5.424009 3.887908 3.395573 2.152437 1.083519 11 H 4.675167 3.397942 2.142869 1.083770 2.149924 12 H 2.710741 2.146011 1.081569 2.144914 3.391703 13 C 1.542848 2.501280 3.249332 4.464375 5.013004 14 C 2.554594 3.625750 4.024277 5.286072 6.066794 15 C 3.844483 4.774216 5.105218 6.238351 6.976140 16 C 4.337915 5.045177 5.496885 6.463457 6.978964 17 C 3.846455 4.321116 4.968091 5.818050 6.091166 18 C 2.561665 3.012459 3.851652 4.787697 5.034110 19 H 2.764508 2.823354 3.831120 4.568076 4.518356 20 H 4.711868 4.999414 5.669008 6.347084 6.430943 21 Cl 6.095931 6.747829 7.112753 7.970476 8.458143 22 H 4.707869 5.683380 5.880207 7.019237 7.866390 23 H 2.746138 3.897727 4.125289 5.452869 6.388621 24 C 1.538049 2.557098 3.797866 4.938393 5.161384 25 C 2.582695 3.710406 4.997008 6.128908 6.258507 26 C 3.857543 4.864414 6.182932 7.244934 7.241636 27 C 4.343542 5.142534 6.411039 7.377924 7.305498 28 C 3.813092 4.383955 5.529198 6.426342 6.394499 29 C 2.521696 3.059014 4.167270 5.140968 5.259319 30 H 2.688460 2.823872 3.664268 4.524043 4.711548 31 H 4.663530 5.046770 6.070974 6.843978 6.756970 32 H 5.426837 6.191856 7.457164 8.380738 8.239379 33 H 4.726347 5.778056 7.106239 8.172748 8.140404 34 H 2.806557 3.996015 5.211726 6.366465 6.551496 35 O 1.442931 2.377148 2.728514 4.088733 4.934789 36 H 1.966606 3.180306 3.678790 5.027538 5.814249 6 7 8 9 10 6 C 0.000000 7 C 1.392458 0.000000 8 H 2.140922 1.082967 0.000000 9 H 1.083737 2.145672 2.456173 0.000000 10 H 2.150061 3.395092 4.281010 2.480702 0.000000 11 H 3.385437 3.857051 4.939809 4.285987 2.481197 12 H 3.857741 3.381535 4.283013 4.941429 4.286981 13 C 4.563216 3.382317 3.528811 5.382402 6.053302 14 C 5.810924 4.691237 4.906297 6.690740 7.082927 15 C 6.738699 5.705962 5.875360 7.557128 7.930328 16 C 6.629206 5.692263 5.761613 7.311844 7.869110 17 C 5.574891 4.682850 4.655814 6.142848 6.961035 18 C 4.423239 3.388586 3.369712 5.055800 5.987803 19 H 3.698669 2.737877 2.563880 4.176338 5.426768 20 H 5.847353 5.106119 4.993294 6.257665 7.205331 21 Cl 8.154106 7.320167 7.364560 8.767132 9.264434 22 H 7.722009 6.703532 6.908816 8.576500 8.805437 23 H 6.245536 5.125287 5.411963 7.191908 7.411459 24 C 4.332087 2.960848 2.626288 4.956040 6.214296 25 C 5.291596 3.920844 3.312862 5.767583 7.293754 26 C 6.158777 4.860473 4.073532 6.470411 8.232498 27 C 6.226369 5.037459 4.266973 6.472905 8.245017 28 C 5.437568 4.333576 3.758700 5.765021 7.311992 29 C 4.434197 3.247862 2.917944 4.964641 6.239940 30 H 4.091303 3.105944 3.091922 4.704821 5.647643 31 H 5.856482 4.923738 4.417135 6.111672 7.593023 32 H 7.119417 5.999205 5.174460 7.265239 9.138356 33 H 7.016158 5.734724 4.890499 7.264123 9.120692 34 H 5.636083 4.286191 3.746273 6.136020 7.586613 35 O 4.749349 3.639613 4.018643 5.708224 5.982058 36 H 5.514269 4.314935 4.503984 6.411047 6.867661 11 12 13 14 15 11 H 0.000000 12 H 2.464376 0.000000 13 C 5.233542 3.281881 0.000000 14 C 5.863870 3.683374 1.392772 0.000000 15 C 6.747561 4.771057 2.428372 1.392578 0.000000 16 C 7.042025 5.395901 2.795070 2.396953 1.384927 17 C 6.532774 5.141261 2.429554 2.775426 2.410358 18 C 5.617544 4.149314 1.397561 2.391802 2.773737 19 H 5.501977 4.391529 2.154497 3.379631 3.855910 20 H 7.072954 5.965746 3.409610 3.857312 3.389274 21 Cl 8.459938 6.976425 4.553086 4.018505 2.724850 22 H 7.421320 5.390605 3.407393 2.153842 1.081990 23 H 5.932400 3.558108 2.143974 1.080949 2.137324 24 C 5.884142 4.113618 2.568511 3.560668 4.754371 25 C 7.096782 5.291099 2.920464 3.767755 4.688121 26 C 8.239656 6.523000 4.314093 5.094123 5.951572 27 C 8.361066 6.796861 5.183165 6.024940 7.044407 28 C 7.363252 5.927376 4.994284 5.898368 7.091256 29 C 6.063144 4.543527 3.859752 4.804868 6.074547 30 H 5.368669 4.036797 4.201803 5.116378 6.457265 31 H 7.732199 6.481475 5.957149 6.852760 8.091147 32 H 9.366603 7.855743 6.237125 7.045283 8.016849 33 H 9.174186 7.430469 4.915776 5.581007 6.236897 34 H 7.302349 5.439606 2.530842 3.230607 3.900375 35 O 4.710405 2.395275 2.439650 2.755875 4.143051 36 H 5.654781 3.337832 2.832531 2.953592 4.305292 16 17 18 19 20 16 C 0.000000 17 C 1.388757 0.000000 18 C 2.395669 1.388222 0.000000 19 H 3.369034 2.128943 1.082422 0.000000 20 H 2.146986 1.081908 2.150841 2.455157 0.000000 21 Cl 1.758017 2.725516 4.014968 4.854419 2.862211 22 H 2.143900 3.390145 3.855698 4.937811 4.281322 23 H 3.371597 3.856104 3.375850 4.280926 4.937921 24 C 5.135990 4.524516 3.255242 3.202389 5.264581 25 C 4.899233 4.298565 3.279778 3.274608 4.936505 26 C 6.120997 5.506488 4.575709 4.436843 6.022398 27 C 7.311086 6.655446 5.574270 5.318785 7.187606 28 C 7.476253 6.808602 5.563482 5.278646 7.422971 29 C 6.517735 5.878016 4.561065 4.350043 6.575207 30 H 6.976148 6.358437 4.996806 4.779297 7.084275 31 H 8.513644 7.834903 6.555977 6.221393 8.440873 32 H 8.253013 7.595758 6.571335 6.281146 8.068711 33 H 6.289937 5.722574 5.009137 4.909525 6.134113 34 H 3.980617 3.448256 2.676755 2.885645 4.083500 35 O 5.007783 4.859711 3.744438 4.137629 5.834409 36 H 5.258730 5.212417 4.161813 4.605793 6.208879 21 22 23 24 25 21 Cl 0.000000 22 H 2.863228 0.000000 23 H 4.862085 2.466035 0.000000 24 C 6.842378 5.611767 3.737215 0.000000 25 C 6.459702 5.529798 4.110325 1.394024 0.000000 26 C 7.570565 6.731822 5.356634 2.423664 1.394505 27 C 8.840883 7.817368 6.137567 2.807924 2.413776 28 C 9.129834 7.877819 5.893000 2.426349 2.777335 29 C 8.235731 6.883921 4.794167 1.401441 2.401080 30 H 8.727726 7.239918 4.995627 2.150172 3.382785 31 H 10.185388 8.858555 6.768482 3.404194 3.860989 32 H 9.719436 8.761561 7.144406 3.891440 3.397070 33 H 7.565193 6.967463 5.916294 3.399472 2.146258 34 H 5.456759 4.750977 3.769458 2.151020 1.081384 35 O 6.717025 4.750537 2.360507 2.400000 3.485615 36 H 6.929029 4.816868 2.407540 2.358844 3.231688 26 27 28 29 30 26 C 0.000000 27 C 1.387748 0.000000 28 C 2.401715 1.393369 0.000000 29 C 2.773016 2.410482 1.387517 0.000000 30 H 3.855955 3.390130 2.142417 1.082946 0.000000 31 H 3.386049 2.151985 1.083679 2.142389 2.462186 32 H 2.148876 1.083519 2.153243 3.392963 4.285120 33 H 1.083619 2.147371 3.387192 3.856598 4.939539 34 H 2.140619 3.385937 3.858578 3.387945 4.285451 35 O 4.614366 4.911910 4.206292 2.931028 2.796610 36 H 4.210278 4.492008 3.902569 2.825197 2.891258 31 32 33 34 35 31 H 0.000000 32 H 2.482876 0.000000 33 H 4.286484 2.479065 0.000000 34 H 4.942250 4.279916 2.454297 0.000000 35 O 4.897038 5.952997 5.511429 3.777150 0.000000 36 H 4.608012 5.481289 5.065504 3.580426 0.963855 36 36 H 0.000000 Stoichiometry C19H15ClO Framework group C1[X(C19H15ClO)] Deg. of freedom 102 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.708544 -0.003714 0.733994 2 6 0 -1.280509 1.315399 0.189762 3 6 0 -1.168535 2.477045 0.957077 4 6 0 -1.627774 3.694290 0.469259 5 6 0 -2.200792 3.774018 -0.796586 6 6 0 -2.314519 2.623791 -1.567287 7 6 0 -1.859486 1.402973 -1.075874 8 1 0 -1.973723 0.513323 -1.682744 9 1 0 -2.765066 2.669992 -2.551847 10 1 0 -2.558407 4.723836 -1.176020 11 1 0 -1.537435 4.584277 1.081075 12 1 0 -0.728279 2.422170 1.943462 13 6 0 0.801747 -0.050822 0.422253 14 6 0 1.733943 -0.269455 1.433699 15 6 0 3.099064 -0.317334 1.162725 16 6 0 3.538385 -0.142009 -0.138920 17 6 0 2.633840 0.087404 -1.167421 18 6 0 1.276769 0.135054 -0.878893 19 1 0 0.583500 0.328744 -1.687286 20 1 0 2.986937 0.233968 -2.179531 21 17 0 5.259135 -0.200679 -0.494168 22 1 0 3.811449 -0.484586 1.959742 23 1 0 1.397610 -0.384890 2.454486 24 6 0 -1.467810 -1.234743 0.210852 25 6 0 -0.841542 -2.321993 -0.396585 26 6 0 -1.576799 -3.440678 -0.787207 27 6 0 -2.946774 -3.489801 -0.571334 28 6 0 -3.582363 -2.412737 0.043024 29 6 0 -2.850618 -1.298967 0.429378 30 1 0 -3.351407 -0.465634 0.906389 31 1 0 -4.651301 -2.440503 0.218983 32 1 0 -3.517514 -4.359085 -0.875660 33 1 0 -1.069707 -4.274161 -1.258794 34 1 0 0.225927 -2.307206 -0.568869 35 8 0 -0.905279 0.043523 2.162670 36 1 0 -0.961743 -0.863217 2.484618 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3633135 0.2082663 0.1554078 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 707 symmetry adapted cartesian basis functions of A symmetry. There are 665 symmetry adapted basis functions of A symmetry. 665 basis functions, 1019 primitive gaussians, 707 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1668.4156838414 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 665 RedAO= T EigKep= 1.05D-06 NBF= 665 NBsUse= 660 1.00D-06 EigRej= 8.51D-07 NBFU= 660 ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1268.72726581 A.U. after 15 cycles NFock= 15 Conv=0.35D-08 -V/T= 2.0036 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 660 NBasis= 665 NAE= 77 NBE= 77 NFC= 0 NFV= 0 NROrb= 660 NOA= 77 NOB= 77 NVA= 583 NVB= 583 **** Warning!!: The largest alpha MO coefficient is 0.15544156D+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= 36 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= 1.50D-12 3.33D-08 XBig12= 8.63D+02 1.17D+01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.50D-12 3.33D-08 XBig12= 1.41D+00 3.15D-01. 3 vectors produced by pass 2 Test12= 1.50D-12 3.33D-08 XBig12= 3.59D-03 1.32D-02. 3 vectors produced by pass 3 Test12= 1.50D-12 3.33D-08 XBig12= 1.53D-05 8.42D-04. 3 vectors produced by pass 4 Test12= 1.50D-12 3.33D-08 XBig12= 2.66D-08 2.57D-05. 3 vectors produced by pass 5 Test12= 1.50D-12 3.33D-08 XBig12= 7.74D-11 1.58D-06. 3 vectors produced by pass 6 Test12= 1.50D-12 3.33D-08 XBig12= 2.41D-13 9.50D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 21 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 93.9800 Anisotropy = 22.7460 XX= 91.7973 YX= -4.0912 ZX= -1.6338 XY= 0.9017 YY= 81.9509 ZY= 4.8616 XZ= -1.8847 YZ= 3.9642 ZZ= 108.1918 Eigenvalues: 81.0715 91.7245 109.1440 2 C Isotropic = 27.1707 Anisotropy = 193.4597 XX= 119.0207 YX= 36.2990 ZX= -66.0524 XY= 40.6749 YY= -45.4860 ZY= 10.5237 XZ= -69.7784 YZ= 5.9077 ZZ= 7.9774 Eigenvalues: -64.2898 -10.3420 156.1438 3 C Isotropic = 49.9574 Anisotropy = 192.4727 XX= 133.3308 YX= 28.4851 ZX= -89.9056 XY= 24.3360 YY= 34.6112 ZY= -10.3765 XZ= -83.9742 YZ= -7.5752 ZZ= -18.0697 Eigenvalues: -57.7341 29.3338 178.2726 4 C Isotropic = 50.2448 Anisotropy = 183.9181 XX= 145.1813 YX= 11.6526 ZX= -57.7070 XY= 13.1914 YY= -24.7617 ZY= -57.8066 XZ= -51.8530 YZ= -54.8960 ZZ= 30.3147 Eigenvalues: -61.7899 39.6673 172.8569 5 C Isotropic = 51.7369 Anisotropy = 183.3584 XX= 139.1832 YX= 47.8437 ZX= -57.6025 XY= 50.0437 YY= -31.5672 ZY= 22.1335 XZ= -59.9879 YZ= 21.7270 ZZ= 47.5946 Eigenvalues: -58.6607 39.8954 173.9758 6 C Isotropic = 51.7418 Anisotropy = 180.9869 XX= 130.7453 YX= 24.9826 ZX= -82.3300 XY= 23.2353 YY= 46.4305 ZY= -2.7051 XZ= -85.7552 YZ= -5.3893 ZZ= -21.9505 Eigenvalues: -59.5007 42.3264 172.3997 7 C Isotropic = 50.8500 Anisotropy = 176.5222 XX= 136.1270 YX= 21.2620 ZX= -60.3715 XY= 8.7372 YY= -12.6975 ZY= -53.2180 XZ= -54.8869 YZ= -53.8661 ZZ= 29.1206 Eigenvalues: -51.7796 35.7982 168.5315 8 H Isotropic = 24.8715 Anisotropy = 11.6211 XX= 22.8869 YX= -2.0991 ZX= 3.1840 XY= -1.5244 YY= 26.0834 ZY= -3.9959 XZ= 1.7642 YZ= -7.6260 ZZ= 25.6442 Eigenvalues: 19.9225 22.0731 32.6189 9 H Isotropic = 24.4950 Anisotropy = 6.0383 XX= 21.9938 YX= -1.3674 ZX= 1.2413 XY= -1.6200 YY= 28.0825 ZY= -0.0676 XZ= 1.0631 YZ= -0.7797 ZZ= 23.4087 Eigenvalues: 21.1642 23.8003 28.5206 10 H Isotropic = 24.4742 Anisotropy = 4.1186 XX= 22.2663 YX= -0.3555 ZX= 1.8927 XY= -0.5349 YY= 25.2905 ZY= 1.4284 XZ= 1.7408 YZ= 1.1781 ZZ= 25.8657 Eigenvalues: 21.2897 24.9129 27.2199 11 H Isotropic = 24.3693 Anisotropy = 5.5260 XX= 22.2443 YX= -1.8647 ZX= 1.8393 XY= -2.2428 YY= 25.8610 ZY= -1.1667 XZ= 1.9486 YZ= -1.2716 ZZ= 25.0025 Eigenvalues: 20.8892 24.1654 28.0533 12 H Isotropic = 23.7644 Anisotropy = 11.4700 XX= 20.0435 YX= -1.3238 ZX= -0.0179 XY= -3.1858 YY= 30.8105 ZY= 2.1258 XZ= 0.0709 YZ= 0.4788 ZZ= 20.4391 Eigenvalues: 19.4918 20.3902 31.4111 13 C Isotropic = 31.8745 Anisotropy = 189.4551 XX= -55.0677 YX= 6.7506 ZX= 17.5045 XY= 16.9599 YY= 153.5910 ZY= 21.6072 XZ= 13.8382 YZ= 26.7763 ZZ= -2.9000 Eigenvalues: -59.5354 -3.0191 158.1779 14 C Isotropic = 52.2194 Anisotropy = 182.0613 XX= 27.2887 YX= 4.4076 ZX= 25.9823 XY= -1.2254 YY= 168.8818 ZY= 31.6403 XZ= 26.9357 YZ= 30.3292 ZZ= -39.5122 Eigenvalues: -52.4797 35.5444 173.5937 15 C Isotropic = 49.9529 Anisotropy = 154.5642 XX= 4.0732 YX= 16.1862 ZX= -44.9489 XY= 15.9699 YY= 147.1998 ZY= 30.3190 XZ= -44.0362 YZ= 27.1606 ZZ= -1.4144 Eigenvalues: -48.4828 45.3458 152.9957 16 C Isotropic = 36.0676 Anisotropy = 116.1360 XX= -51.8759 YX= 7.3901 ZX= 20.5121 XY= 9.9021 YY= 111.4241 ZY= 8.6167 XZ= 20.9722 YZ= 9.2677 ZZ= 48.6545 Eigenvalues: -56.2601 50.9713 113.4916 17 C Isotropic = 51.1328 Anisotropy = 153.1921 XX= 38.1517 YX= 1.9994 ZX= 30.4997 XY= 2.7387 YY= 148.4067 ZY= 28.0029 XZ= 28.0419 YZ= 29.4457 ZZ= -33.1600 Eigenvalues: -47.1845 47.3220 153.2609 18 C Isotropic = 46.8363 Anisotropy = 182.0249 XX= -5.8383 YX= 16.3731 ZX= -32.4788 XY= 13.8179 YY= 159.8558 ZY= 40.8716 XZ= -43.9991 YZ= 35.5250 ZZ= -13.5084 Eigenvalues: -55.0647 27.3874 168.1863 19 H Isotropic = 24.6760 Anisotropy = 11.6179 XX= 28.9525 YX= -3.6173 ZX= -5.3203 XY= 0.5075 YY= 20.9792 ZY= -1.2270 XZ= -5.2433 YZ= -0.0244 ZZ= 24.0963 Eigenvalues: 19.4393 22.1674 32.4212 20 H Isotropic = 24.5159 Anisotropy = 8.2581 XX= 29.5643 YX= -1.6052 ZX= 2.0556 XY= -0.4727 YY= 20.3921 ZY= -0.8255 XZ= 0.7756 YZ= -0.4492 ZZ= 23.5913 Eigenvalues: 20.2041 23.3223 30.0213 21 Cl Isotropic = 684.7726 Anisotropy = 506.2252 XX= 999.7985 YX= -14.4913 ZX= -108.2638 XY= -14.6964 YY= 538.0556 ZY= 8.7506 XZ= -102.1870 YZ= 10.1264 ZZ= 516.4637 Eigenvalues: 493.6551 538.4066 1022.2561 22 H Isotropic = 24.2593 Anisotropy = 7.5900 XX= 26.9884 YX= -0.1344 ZX= -3.2355 XY= 0.0296 YY= 20.0737 ZY= -0.2834 XZ= -2.5552 YZ= -0.3566 ZZ= 25.7158 Eigenvalues: 20.0471 23.4115 29.3193 23 H Isotropic = 23.7712 Anisotropy = 11.0336 XX= 30.4068 YX= -1.5521 ZX= 2.6738 XY= -1.5787 YY= 19.5659 ZY= 0.1887 XZ= 1.8854 YZ= 0.5641 ZZ= 21.3410 Eigenvalues: 19.0835 21.1032 31.1269 24 C Isotropic = 26.8222 Anisotropy = 198.4959 XX= -23.3925 YX= -32.1120 ZX= 14.8856 XY= -19.6321 YY= -19.9702 ZY= -76.4999 XZ= 11.9070 YZ= -74.9477 ZZ= 123.8292 Eigenvalues: -61.9280 -16.7582 159.1528 25 C Isotropic = 49.8632 Anisotropy = 183.1973 XX= -48.7656 YX= -7.4909 ZX= 34.7025 XY= -8.5449 YY= 57.8111 ZY= -51.2571 XZ= 33.4572 YZ= -55.4970 ZZ= 140.5443 Eigenvalues: -54.7305 32.3255 171.9948 26 C Isotropic = 51.3163 Anisotropy = 181.2040 XX= 24.3263 YX= 25.7479 ZX= 37.5735 XY= 26.4226 YY= 2.1530 ZY= -82.9885 XZ= 37.4315 YZ= -82.6923 ZZ= 127.4695 Eigenvalues: -58.8530 40.6829 172.1189 27 C Isotropic = 50.1620 Anisotropy = 185.3887 XX= 15.3531 YX= -49.3965 ZX= 4.6278 XY= -48.8695 YY= -3.8372 ZY= -74.0676 XZ= 6.4880 YZ= -72.3597 ZZ= 138.9700 Eigenvalues: -60.1737 36.9052 173.7544 28 C Isotropic = 49.7874 Anisotropy = 183.9723 XX= -56.0926 YX= -8.3685 ZX= 36.2541 XY= -9.4312 YY= 62.5527 ZY= -49.5703 XZ= 35.4442 YZ= -49.9900 ZZ= 142.9020 Eigenvalues: -62.3542 39.2807 172.4356 29 C Isotropic = 46.1993 Anisotropy = 188.1287 XX= 8.6137 YX= 23.7829 ZX= 38.7325 XY= 23.2015 YY= 4.9412 ZY= -83.3625 XZ= 34.8247 YZ= -85.3566 ZZ= 125.0430 Eigenvalues: -59.9756 26.9550 171.6184 30 H Isotropic = 24.0804 Anisotropy = 11.5260 XX= 28.1578 YX= 6.4160 ZX= -0.3121 XY= 4.6217 YY= 23.3137 ZY= -0.0194 XZ= 0.7319 YZ= -1.1092 ZZ= 20.7696 Eigenvalues: 19.4476 21.0291 31.7644 31 H Isotropic = 24.2629 Anisotropy = 5.6681 XX= 24.0185 YX= 1.6215 ZX= -0.0350 XY= 1.2879 YY= 26.7504 ZY= 2.3992 XZ= -0.2529 YZ= 1.9965 ZZ= 22.0199 Eigenvalues: 20.9961 23.7510 28.0417 32 H Isotropic = 24.3635 Anisotropy = 4.1802 XX= 26.4762 YX= -0.6182 ZX= -1.2238 XY= -0.4896 YY= 24.4740 ZY= 1.6116 XZ= -1.1558 YZ= 1.5175 ZZ= 22.1402 Eigenvalues: 21.2222 24.7179 27.1503 33 H Isotropic = 24.4941 Anisotropy = 6.4609 XX= 26.5801 YX= 2.1938 ZX= 0.1572 XY= 2.8597 YY= 25.4780 ZY= 1.7763 XZ= 0.2115 YZ= 1.4410 ZZ= 21.4242 Eigenvalues: 20.7709 23.9101 28.8014 34 H Isotropic = 24.7964 Anisotropy = 13.3581 XX= 22.3737 YX= 2.2208 ZX= 0.6068 XY= 6.0552 YY= 30.5207 ZY= 4.5129 XZ= 0.8211 YZ= 3.9778 ZZ= 21.4949 Eigenvalues: 19.3718 21.3157 33.7019 35 O Isotropic = 211.8111 Anisotropy = 73.6076 XX= 171.1814 YX= 18.8012 ZX= 2.7234 XY= 26.6156 YY= 235.1976 ZY= 10.4761 XZ= 13.4988 YZ= 35.2139 ZZ= 229.0541 Eigenvalues: 163.9334 210.6169 260.8828 36 H Isotropic = 30.4891 Anisotropy = 11.7240 XX= 24.8518 YX= 2.2196 ZX= -1.7484 XY= 1.2510 YY= 33.2443 ZY= -8.0327 XZ= 1.0048 YZ= -1.6316 ZZ= 33.3712 Eigenvalues: 24.4550 28.7072 38.3051 End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.55433 -19.13735 -10.26082 -10.23950 -10.19552 Alpha occ. eigenvalues -- -10.19399 -10.19007 -10.18936 -10.18836 -10.18755 Alpha occ. eigenvalues -- -10.18574 -10.18516 -10.18481 -10.18451 -10.18417 Alpha occ. eigenvalues -- -10.18368 -10.17772 -10.17717 -10.17629 -10.17573 Alpha occ. eigenvalues -- -10.17362 -9.46862 -7.23306 -7.22359 -7.22325 Alpha occ. eigenvalues -- -1.04328 -0.89849 -0.87583 -0.86430 -0.84628 Alpha occ. eigenvalues -- -0.79674 -0.76610 -0.76158 -0.75818 -0.75121 Alpha occ. eigenvalues -- -0.74396 -0.68117 -0.63102 -0.62411 -0.62166 Alpha occ. eigenvalues -- -0.60666 -0.60319 -0.58066 -0.54334 -0.53438 Alpha occ. eigenvalues -- -0.52262 -0.50022 -0.48301 -0.47716 -0.46682 Alpha occ. eigenvalues -- -0.46101 -0.45590 -0.44878 -0.44507 -0.44026 Alpha occ. eigenvalues -- -0.43492 -0.43045 -0.42630 -0.40391 -0.39502 Alpha occ. eigenvalues -- -0.38220 -0.37709 -0.37296 -0.36832 -0.36054 Alpha occ. eigenvalues -- -0.35567 -0.35368 -0.34377 -0.33008 -0.31765 Alpha occ. eigenvalues -- -0.30214 -0.27461 -0.26951 -0.26563 -0.26095 Alpha occ. eigenvalues -- -0.25693 -0.24541 Alpha virt. eigenvalues -- -0.03681 -0.03432 -0.03001 -0.02494 -0.01463 Alpha virt. eigenvalues -- -0.01009 -0.00601 0.00562 0.00802 0.01198 Alpha virt. eigenvalues -- 0.01268 0.02287 0.02444 0.03157 0.03566 Alpha virt. eigenvalues -- 0.03756 0.04732 0.04854 0.05232 0.05660 Alpha virt. eigenvalues -- 0.06170 0.06273 0.06987 0.07325 0.07987 Alpha virt. eigenvalues -- 0.08586 0.08853 0.09095 0.09532 0.09766 Alpha virt. eigenvalues -- 0.09916 0.10750 0.10979 0.11076 0.11795 Alpha virt. eigenvalues -- 0.11941 0.12384 0.12525 0.12655 0.13211 Alpha virt. eigenvalues -- 0.13254 0.13695 0.13835 0.14204 0.14750 Alpha virt. eigenvalues -- 0.15082 0.15312 0.15584 0.15958 0.16087 Alpha virt. eigenvalues -- 0.16599 0.16870 0.17006 0.17348 0.17665 Alpha virt. eigenvalues -- 0.17917 0.18334 0.18774 0.18958 0.19189 Alpha virt. eigenvalues -- 0.19719 0.20033 0.20212 0.20405 0.20582 Alpha virt. eigenvalues -- 0.20699 0.20983 0.21147 0.21275 0.21750 Alpha virt. eigenvalues -- 0.21967 0.22176 0.22499 0.22802 0.22948 Alpha virt. eigenvalues -- 0.23496 0.23757 0.23948 0.24072 0.24745 Alpha virt. eigenvalues -- 0.24935 0.25079 0.25373 0.25654 0.25907 Alpha virt. eigenvalues -- 0.26111 0.26251 0.26522 0.26709 0.26965 Alpha virt. eigenvalues -- 0.27363 0.27939 0.28712 0.28980 0.29235 Alpha virt. eigenvalues -- 0.29991 0.30123 0.30455 0.30879 0.31208 Alpha virt. eigenvalues -- 0.31837 0.32039 0.32512 0.32731 0.33144 Alpha virt. eigenvalues -- 0.33884 0.34159 0.34720 0.35018 0.35793 Alpha virt. eigenvalues -- 0.36142 0.36935 0.37441 0.38163 0.38721 Alpha virt. eigenvalues -- 0.39366 0.41034 0.41554 0.42796 0.43561 Alpha virt. eigenvalues -- 0.43891 0.44204 0.45590 0.46231 0.46654 Alpha virt. eigenvalues -- 0.47140 0.47363 0.47564 0.48684 0.49048 Alpha virt. eigenvalues -- 0.49759 0.50115 0.50500 0.50649 0.50930 Alpha virt. eigenvalues -- 0.51297 0.51639 0.52178 0.52750 0.53315 Alpha virt. eigenvalues -- 0.53742 0.54143 0.54807 0.55206 0.55830 Alpha virt. eigenvalues -- 0.56265 0.56481 0.57579 0.57924 0.58338 Alpha virt. eigenvalues -- 0.58995 0.59327 0.60205 0.61026 0.61061 Alpha virt. eigenvalues -- 0.61605 0.62199 0.62693 0.63052 0.63619 Alpha virt. eigenvalues -- 0.63959 0.64283 0.64588 0.64805 0.65024 Alpha virt. eigenvalues -- 0.65306 0.66124 0.66328 0.66685 0.67182 Alpha virt. eigenvalues -- 0.67678 0.68008 0.68131 0.68779 0.69555 Alpha virt. eigenvalues -- 0.69801 0.70402 0.70535 0.70921 0.71475 Alpha virt. eigenvalues -- 0.72238 0.72380 0.72948 0.73638 0.74151 Alpha virt. eigenvalues -- 0.74296 0.75127 0.76023 0.76463 0.76762 Alpha virt. eigenvalues -- 0.77121 0.77463 0.77719 0.78121 0.78329 Alpha virt. eigenvalues -- 0.78663 0.79133 0.79772 0.80087 0.80377 Alpha virt. eigenvalues -- 0.80561 0.81033 0.81195 0.81661 0.81961 Alpha virt. eigenvalues -- 0.82445 0.82970 0.83169 0.83647 0.83939 Alpha virt. eigenvalues -- 0.84652 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50.08800 215.89495 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 9.817009 -1.042953 -1.452903 -0.164372 -0.369547 0.181117 2 C -1.042953 9.298083 -0.912644 0.522048 -0.919611 0.386291 3 C -1.452903 -0.912644 10.732979 -1.563159 0.888833 -1.235280 4 C -0.164372 0.522048 -1.563159 7.056118 0.057853 0.520185 5 C -0.369547 -0.919611 0.888833 0.057853 5.885975 -0.205291 6 C 0.181117 0.386291 -1.235280 0.520185 -0.205291 7.317307 7 C 0.478202 -0.445111 -0.296938 -0.225590 0.522975 -1.111092 8 H 0.004652 -0.082119 0.020804 -0.008174 0.013990 -0.130702 9 H -0.001749 0.030741 -0.007589 0.023772 -0.072564 0.440460 10 H 0.000971 0.000908 0.008478 -0.058618 0.424979 -0.064406 11 H 0.000207 0.021196 -0.066038 0.438767 -0.073992 0.024694 12 H 0.019499 -0.078053 0.459422 -0.090638 0.026054 -0.006213 13 C 0.381979 0.753463 -0.737972 0.068550 -0.043761 -0.059263 14 C 0.502329 -0.111881 0.602469 0.014912 0.031564 -0.056582 15 C -0.002825 -0.087361 -0.335530 0.059350 -0.002209 -0.005696 16 C -0.247945 0.234012 0.125945 0.010081 -0.005004 -0.020597 17 C -0.091733 -0.587156 -0.265195 -0.051660 -0.024994 0.033216 18 C -0.711343 0.281819 0.258256 0.030821 -0.025446 -0.016269 19 H -0.002649 -0.007073 0.004217 0.004483 -0.003660 -0.005100 20 H 0.002388 0.005033 0.000599 0.000332 -0.000018 0.000362 21 Cl -0.003345 0.002492 -0.004364 0.000067 -0.000173 -0.000210 22 H 0.005049 0.000386 0.000486 0.000029 -0.000014 0.000038 23 H -0.027410 0.010610 0.020560 0.004854 0.000431 -0.000861 24 C 0.378473 -1.883115 0.522112 -0.430861 0.022293 -0.083924 25 C -2.183325 0.282435 0.134055 -0.085205 -0.029112 0.025639 26 C 0.459474 0.167039 0.007546 -0.000921 0.001325 0.006603 27 C -0.601350 -0.104162 -0.024898 -0.009345 -0.003272 0.024302 28 C -0.256722 -0.086447 0.298297 -0.041004 0.062370 0.117519 29 C 0.275111 -0.572993 -0.540711 0.069878 -0.008541 0.152082 30 H -0.013173 0.022879 -0.002304 0.003992 0.000362 -0.006141 31 H -0.000588 -0.000120 0.000333 -0.000174 -0.000021 -0.001059 32 H 0.002034 0.000173 0.000004 -0.000010 0.000010 -0.000180 33 H 0.001123 0.000372 0.000209 0.000002 -0.000008 -0.000133 34 H -0.028899 -0.011231 -0.004407 -0.000199 -0.000094 -0.000520 35 O -0.075891 -0.077884 -0.147486 0.039088 -0.004472 0.025028 36 H 0.073695 0.043548 -0.009593 -0.017183 0.000243 0.000696 7 8 9 10 11 12 1 C 0.478202 0.004652 -0.001749 0.000971 0.000207 0.019499 2 C -0.445111 -0.082119 0.030741 0.000908 0.021196 -0.078053 3 C -0.296938 0.020804 -0.007589 0.008478 -0.066038 0.459422 4 C -0.225590 -0.008174 0.023772 -0.058618 0.438767 -0.090638 5 C 0.522975 0.013990 -0.072564 0.424979 -0.073992 0.026054 6 C -1.111092 -0.130702 0.440460 -0.064406 0.024694 -0.006213 7 C 7.772694 0.479745 -0.076536 0.024857 -0.009841 0.010490 8 H 0.479745 0.564028 -0.005127 -0.000424 0.000100 -0.000360 9 H -0.076536 -0.005127 0.590402 -0.005728 -0.000434 0.000089 10 H 0.024857 -0.000424 -0.005728 0.591923 -0.005734 -0.000371 11 H -0.009841 0.000100 -0.000434 -0.005734 0.591479 -0.005665 12 H 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0.123273 -0.019214 -0.000541 -0.000191 0.000039 -0.001895 29 C 0.613211 0.009529 -0.001230 -0.000081 -0.000181 -0.007419 30 H 0.009473 -0.000028 -0.000003 0.000000 -0.000006 -0.000001 31 H -0.002593 0.000009 0.000001 0.000000 -0.000000 0.000000 32 H -0.000116 -0.000001 -0.000000 -0.000000 0.000000 0.000000 33 H -0.001370 -0.000018 -0.000000 0.000000 -0.000000 -0.000000 34 H 0.000589 -0.000081 0.000001 0.000000 -0.000000 0.000013 35 O -0.004065 0.000602 0.000039 -0.000008 0.000028 -0.000868 36 H 0.014863 -0.000218 -0.000002 0.000000 -0.000003 -0.001323 13 14 15 16 17 18 1 C 0.381979 0.502329 -0.002825 -0.247945 -0.091733 -0.711343 2 C 0.753463 -0.111881 -0.087361 0.234012 -0.587156 0.281819 3 C -0.737972 0.602469 -0.335530 0.125945 -0.265195 0.258256 4 C 0.068550 0.014912 0.059350 0.010081 -0.051660 0.030821 5 C -0.043761 0.031564 -0.002209 -0.005004 -0.024994 -0.025446 6 C -0.059263 -0.056582 -0.005696 -0.020597 0.033216 -0.016269 7 C 0.458945 -0.309246 0.326967 -0.192261 0.228060 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0.522112 4 C 0.004483 0.000332 0.000067 0.000029 0.004854 -0.430861 5 C -0.003660 -0.000018 -0.000173 -0.000014 0.000431 0.022293 6 C -0.005100 0.000362 -0.000210 0.000038 -0.000861 -0.083924 7 C 0.000023 -0.000672 0.001989 -0.000208 -0.001030 -0.472411 8 H -0.000603 0.000020 0.000006 -0.000000 0.000007 0.019805 9 H -0.000039 -0.000000 -0.000000 -0.000000 -0.000000 0.002289 10 H 0.000007 -0.000000 0.000000 0.000000 0.000000 -0.000270 11 H -0.000003 0.000000 0.000000 -0.000000 0.000000 -0.000007 12 H -0.000018 -0.000002 0.000015 -0.000007 -0.000040 0.020532 13 C -0.043566 0.005915 0.055372 0.008094 -0.038558 -0.452995 14 C 0.018144 0.007411 -0.005910 -0.000342 0.427868 -0.497653 15 C 0.007301 0.017523 0.403927 0.358155 -0.070192 0.473138 16 C 0.021348 -0.031077 -0.868809 -0.049086 0.038670 -0.411472 17 C 0.002240 0.343581 0.385134 0.010132 -0.004043 0.676949 18 C 0.357699 -0.007521 0.075645 0.005514 0.034568 -0.460129 19 H 0.553071 -0.005377 -0.000452 0.000068 -0.000407 0.018472 20 H 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H 0.000027 -0.000003 0.000060 -0.000009 -0.000555 -0.036406 25 26 27 28 29 30 1 C -2.183325 0.459474 -0.601350 -0.256722 0.275111 -0.013173 2 C 0.282435 0.167039 -0.104162 -0.086447 -0.572993 0.022879 3 C 0.134055 0.007546 -0.024898 0.298297 -0.540711 -0.002304 4 C -0.085205 -0.000921 -0.009345 -0.041004 0.069878 0.003992 5 C -0.029112 0.001325 -0.003272 0.062370 -0.008541 0.000362 6 C 0.025639 0.006603 0.024302 0.117519 0.152082 -0.006141 7 C -0.818699 -0.025907 -0.041301 0.123273 0.613211 0.009473 8 H 0.013909 -0.000075 0.003063 -0.019214 0.009529 -0.000028 9 H 0.001509 -0.000172 0.000048 -0.000541 -0.001230 -0.000003 10 H 0.000043 -0.000006 0.000003 -0.000191 -0.000081 0.000000 11 H -0.000022 0.000020 -0.000009 0.000039 -0.000181 -0.000006 12 H 0.001464 -0.000210 0.000018 -0.001895 -0.007419 -0.000001 13 C -1.409202 0.163112 -0.161167 0.155105 0.162782 0.003846 14 C 0.411794 0.118277 -0.046155 0.029294 -0.211908 -0.000216 15 C -0.938319 0.144771 -0.060593 0.034048 0.164979 0.000465 16 C 0.366242 -0.034126 0.013167 -0.013375 -0.067829 0.000082 17 C -0.312608 -0.010861 0.015894 -0.020208 0.144598 0.000107 18 C 1.737129 -0.438200 0.193433 -0.299269 -0.262174 -0.001347 19 H -0.020642 -0.001082 -0.000917 -0.000672 -0.004543 0.000025 20 H -0.000471 -0.001457 -0.000074 0.000054 -0.000246 0.000000 21 Cl -0.008401 0.000451 -0.000670 0.000154 0.000128 0.000001 22 H 0.000104 -0.000238 -0.000013 0.000026 -0.000223 -0.000000 23 H -0.021643 -0.002507 -0.001456 -0.000089 -0.008427 0.000037 24 C -1.341079 0.974951 -1.187845 -0.324566 -0.194665 -0.052227 25 C 13.538066 -3.942903 2.173983 -1.780274 0.098732 0.003972 26 C -3.942903 9.396002 -0.958501 0.967230 -1.020181 0.004556 27 C 2.173983 -0.958501 6.443049 -0.091404 0.227737 0.010617 28 C -1.780274 0.967230 -0.091404 9.224823 -2.081646 -0.082210 29 C 0.098732 -1.020181 0.227737 -2.081646 8.996815 0.439397 30 H 0.003972 0.004556 0.010617 -0.082210 0.439397 0.548010 31 H 0.001865 0.015361 -0.062636 0.422535 -0.059194 -0.006027 32 H 0.003350 -0.043944 0.414879 -0.057233 0.009649 -0.000357 33 H -0.047887 0.427747 -0.079674 0.020875 -0.010710 0.000091 34 H 0.598340 -0.194189 0.040450 -0.011660 0.033496 -0.000466 35 O 0.067572 -0.045219 0.030430 -0.022521 0.023758 -0.001267 36 H -0.042283 -0.002916 -0.003183 0.042057 0.013034 0.000204 31 32 33 34 35 36 1 C -0.000588 0.002034 0.001123 -0.028899 -0.075891 0.073695 2 C -0.000120 0.000173 0.000372 -0.011231 -0.077884 0.043548 3 C 0.000333 0.000004 0.000209 -0.004407 -0.147486 -0.009593 4 C -0.000174 -0.000010 0.000002 -0.000199 0.039088 -0.017183 5 C -0.000021 0.000010 -0.000008 -0.000094 -0.004472 0.000243 6 C -0.001059 -0.000180 -0.000133 -0.000520 0.025028 0.000696 7 C -0.002593 -0.000116 -0.001370 0.000589 -0.004065 0.014863 8 H 0.000009 -0.000001 -0.000018 -0.000081 0.000602 -0.000218 9 H 0.000001 -0.000000 -0.000000 0.000001 0.000039 -0.000002 10 H 0.000000 -0.000000 0.000000 0.000000 -0.000008 0.000000 11 H -0.000000 0.000000 -0.000000 -0.000000 0.000028 -0.000003 12 H 0.000000 0.000000 -0.000000 0.000013 -0.000868 -0.001323 13 C 0.000437 0.000279 0.000209 -0.027654 0.047505 0.013335 14 C 0.000020 0.000010 0.001132 -0.012034 -0.124852 -0.009066 15 C -0.000029 0.000013 -0.000735 -0.008752 0.181138 0.016565 16 C 0.000001 -0.000002 0.000244 0.004433 0.001424 -0.000936 17 C 0.000015 -0.000005 0.000326 -0.008867 -0.004397 -0.000972 18 C 0.000225 -0.000171 0.001133 0.036250 0.033628 -0.025072 19 H -0.000001 0.000000 0.000006 -0.000531 0.000285 0.000027 20 H -0.000000 0.000000 0.000000 -0.000018 0.000046 -0.000003 21 Cl -0.000000 0.000000 0.000001 -0.000203 0.000249 0.000060 22 H -0.000000 0.000000 0.000000 -0.000020 -0.000045 -0.000009 23 H -0.000001 0.000000 -0.000000 -0.000103 0.016970 -0.000555 24 C 0.023220 0.008357 0.025612 -0.082191 0.023079 -0.036406 25 C 0.001865 0.003350 -0.047887 0.598340 0.067572 -0.042283 26 C 0.015361 -0.043944 0.427747 -0.194189 -0.045219 -0.002916 27 C -0.062636 0.414879 -0.079674 0.040450 0.030430 -0.003183 28 C 0.422535 -0.057233 0.020875 -0.011660 -0.022521 0.042057 29 C -0.059194 0.009649 -0.010710 0.033496 0.023758 0.013034 30 H -0.006027 -0.000357 0.000091 -0.000466 -0.001267 0.000204 31 H 0.586500 -0.005649 -0.000423 0.000111 0.000033 0.000033 32 H -0.005649 0.587630 -0.005702 -0.000453 -0.000010 -0.000003 33 H -0.000423 -0.005702 0.585052 -0.004844 0.000026 0.000012 34 H 0.000111 -0.000453 -0.004844 0.554318 -0.001766 0.000274 35 O 0.000033 -0.000010 0.000026 -0.001766 8.208802 0.207775 36 H 0.000033 -0.000003 0.000012 0.000274 0.207775 0.497831 Mulliken charges: 1 1 C 0.695412 2 C 0.946387 3 C -0.478589 4 C -0.178071 5 C -0.147456 6 C -0.246021 7 C -0.349262 8 H 0.107025 9 H 0.083723 10 H 0.083985 11 H 0.084527 12 H 0.111447 13 C 0.451566 14 C -0.332368 15 C -0.758625 16 C 1.116655 17 C -0.807438 18 C -0.320538 19 H 0.109920 20 H 0.114213 21 Cl -0.029623 22 H 0.114640 23 H 0.099843 24 C 0.638774 25 C -0.478127 26 C -0.130851 27 C -0.152452 28 C -0.306561 29 C -0.382013 30 H 0.117657 31 H 0.087814 32 H 0.087446 33 H 0.087332 34 H 0.130906 35 O -0.396753 36 H 0.225475 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.695412 2 C 0.946387 3 C -0.367142 4 C -0.093544 5 C -0.063471 6 C -0.162298 7 C -0.242237 13 C 0.451566 14 C -0.232525 15 C -0.643985 16 C 1.116655 17 C -0.693225 18 C -0.210618 21 Cl -0.029623 24 C 0.638774 25 C -0.347221 26 C -0.043519 27 C -0.065006 28 C -0.218747 29 C -0.264356 35 O -0.171278 Electronic spatial extent (au): = 6982.1029 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1165 Y= -1.1934 Z= -0.3254 Tot= 2.4515 Quadrupole moment (field-independent basis, Debye-Ang): XX= -136.0746 YY= -122.7885 ZZ= -124.7044 XY= 1.5225 XZ= 4.0286 YZ= -1.1615 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.2187 YY= 5.0673 ZZ= 3.1514 XY= 1.5225 XZ= 4.0286 YZ= -1.1615 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -47.6521 YYY= 6.0855 ZZZ= 8.2805 XYY= -23.6155 XXY= -15.5847 XXZ= 6.3409 XZZ= 17.1577 YZZ= -0.2653 YYZ= -5.6220 XYZ= 2.5210 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5662.3914 YYYY= -2972.5704 ZZZZ= -870.6288 XXXY= 101.3559 XXXZ= 17.9344 YYYX= -23.8094 YYYZ= 79.2047 ZZZX= 0.6408 ZZZY= -39.5960 XXYY= -1414.0580 XXZZ= -1045.6868 YYZZ= -670.9680 XXYZ= -26.8102 YYXZ= 36.6900 ZZXY= -22.8262 N-N= 1.668415683841D+03 E-N=-6.309489427158D+03 KE= 1.264197342649D+03 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\SP\RB3LYP\6-311+G(2d,p)\C19H15Cl1O1\BESSELMAN\25- Dec-2021\0\\#N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity\\C19H15OCl UW -Bootcamp (4-chlorophenyl)-diphenylmethanol\\0,1\C\C,1,1.537332605\C,2 ,1.396686047,1,119.2973057\C,3,1.389443144,2,120.6144435,1,177.413423, 0\C,4,1.39178653,3,120.3701337,2,-0.33285089,0\C,5,1.389221369,4,119.3 961946,3,0.24398776,0\C,6,1.392457668,5,120.223236,4,0.03529712,0\H,7, 1.08296741,6,119.2091257,5,178.8234595,0\H,6,1.083736834,5,120.1813861 ,4,179.5613763,0\H,5,1.08351875,4,120.3048572,3,-179.9891411,0\H,4,1.0 83769723,3,119.5822581,2,179.6648728,0\H,3,1.081569221,2,119.4372077,7 ,179.5434853,0\C,1,1.542848184,2,108.5945116,3,-83.18287037,0\C,13,1.3 92771619,1,120.8801738,2,125.9139882,0\C,14,1.392578419,13,121.3457395 ,1,179.829106,0\C,15,1.384926533,14,119.3072118,13,0.09379672,0\C,16,1 .388757102,15,120.6874817,14,0.37635625,0\C,13,1.397560983,14,118.0015 133,15,-0.68619231,0\H,18,1.082421805,13,120.0939151,14,-178.6797968,0 \H,17,1.081908106,18,120.5854667,13,-179.9507555,0\Cl,16,1.758017029,1 7,119.5634055,18,-179.8720968,0\H,15,1.081989703,14,120.4908417,13,179 .7837995,0\H,14,1.080949224,13,119.6237899,18,178.0494254,0\C,1,1.5380 49027,2,112.5007842,3,151.0262195,0\C,24,1.394024347,1,123.413911,2,12 7.6790458,0\C,25,1.394505121,24,120.721199,1,176.6000285,0\C,26,1.3877 48436,25,120.352789,24,-0.24795289,0\C,27,1.393368576,26,119.4415739,2 5,-0.17909938,0\C,24,1.401440794,25,118.3907293,26,0.55086224,0\H,29,1 .082946446,24,119.3210324,25,179.5796854,0\H,28,1.083679366,29,119.706 5421,24,-179.829033,0\H,27,1.083518867,28,120.2462768,29,-179.8513112, 0\H,26,1.08361917,27,120.1614914,28,179.6448787,0\H,25,1.081383604,24, 120.1475129,29,-179.3255294,0\O,1,1.442931429,2,105.7652365,3,34.31565 415,0\H,35,0.963854826,1,107.9334169,2,153.5809297,0\\Version=ES64L-G1 6RevC.01\State=1-A\HF=-1268.7272658\RMSD=3.476e-09\Dipole=-0.5782009,- 0.7704711,-0.0477584\Quadrupole=3.0345466,-5.8470245,2.8124779,0.26299 89,-0.0956976,3.7117414\PG=C01 [X(C19H15Cl1O1)]\\@ The archive entry for this job was punched. WORK FAITHFULLY FOR EIGHT HOURS A DAY AND DON'T WORRY. IN TIME YOU MAY BECOME BOSS AND WORK TWELVE HOURS A DAY AND HAVE ALL THE WORRY. Job cpu time: 0 days 4 hours 40 minutes 32.0 seconds. Elapsed time: 0 days 0 hours 23 minutes 59.1 seconds. File lengths (MBytes): RWF= 252 Int= 0 D2E= 0 Chk= 35 Scr= 1 Normal termination of Gaussian 16 at Sat Dec 25 18:39:50 2021.