Entering Gaussian System, Link 0=g09 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_wB97XD_opt_n-hexane_UV.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_wB97XD_opt_n-hexane_UV.log Initial command: /opt/g09_D01/g09/l1.exe "/tmp/Gau-5929.inp" -scrdir="/tmp/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /opt/g09_D01/g09/l1.exe PID= 5931. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 23-Jun-2023 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %mem=3000mb %chk=Ravuconazole_Conformer3D_COMPOUND_CID_467825_wB97XD_opt_n-hexane_UV.chk ---------------------------------------------------------------------- # wB97XD/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=n- hexane) ---------------------------------------------------------------------- 1/38=1/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=1512,11=9,16=1,25=1,30=1,70=2101,72=142,74=-58/1,2,8,3; 4//1; 5/5=2,38=5,53=142/2; 8/6=1,10=2,108=10/1; 9/41=10,42=1,70=2/14; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; ------------------------------------------------------------------- Ravuconazole_Conformer3D_COMPOUND_CID_467825_wB97XD_opt_n-hexane_UV ------------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0.74946 -1.71963 2.59478 F -3.54852 -0.9549 1.77851 F -6.99451 -0.94511 -1.38305 O -0.81469 0.22264 -1.27799 N -2.098 2.01439 0.69863 N 1.54983 -1.06308 0.25281 N -1.83273 2.7231 -0.42285 N -3.63821 3.56842 0.63345 N 8.61219 1.01955 -1.66524 C -1.50967 -0.22876 -0.14401 C -0.88153 -1.59202 0.27693 C -1.34737 0.81099 0.99243 C -2.99737 -0.43183 -0.4674 C -0.81321 -2.56286 -0.90625 C 0.48308 -1.4237 0.89357 C -3.94258 -0.78123 0.49474 C -3.47029 -0.26639 -1.76902 C 2.64975 -0.99232 1.08079 C -5.28716 -0.95914 0.22114 C -4.8108 -0.43566 -2.09673 C -3.18172 2.52493 1.30345 C 2.40431 -1.31101 2.38768 C -5.69846 -0.77893 -1.09032 C 3.94317 -0.57576 0.50541 C -2.78292 3.64251 -0.41451 C 5.14159 -0.71391 1.21542 C 3.9752 -0.02633 -0.78158 C 6.34383 -0.30346 0.66234 C 5.17284 0.38551 -1.34469 C 6.36332 0.25032 -0.62264 C 7.60719 0.67572 -1.20018 H -1.5395 -2.01086 1.04408 H -0.29036 1.0698 1.08099 H -1.70506 0.42271 1.94516 H -0.14605 -2.17042 -1.67424 H -1.80562 -2.70917 -1.33933 H -0.43443 -3.5319 -0.57277 H -0.99303 1.17384 -1.37166 H -2.75355 -0.00472 -2.5377 H -5.98537 -1.2265 1.0038 H -5.16681 -0.3049 -3.11124 H -3.58986 2.11159 2.21442 H 3.0875 -1.31595 3.2238 H -2.85354 4.39172 -1.18948 H 5.14437 -1.15776 2.20507 H 3.04674 0.07319 -1.33154 H 7.2688 -0.41481 1.21665 H 5.19136 0.8129 -2.34086 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749456 -1.719625 2.594778 2 9 0 -3.548517 -0.954895 1.778505 3 9 0 -6.994513 -0.945107 -1.383054 4 8 0 -0.814690 0.222643 -1.277994 5 7 0 -2.097999 2.014387 0.698628 6 7 0 1.549825 -1.063077 0.252813 7 7 0 -1.832727 2.723099 -0.422849 8 7 0 -3.638207 3.568420 0.633447 9 7 0 8.612192 1.019555 -1.665235 10 6 0 -1.509668 -0.228762 -0.144010 11 6 0 -0.881533 -1.592024 0.276925 12 6 0 -1.347368 0.810990 0.992429 13 6 0 -2.997371 -0.431828 -0.467398 14 6 0 -0.813205 -2.562860 -0.906254 15 6 0 0.483080 -1.423700 0.893567 16 6 0 -3.942582 -0.781233 0.494735 17 6 0 -3.470294 -0.266385 -1.769015 18 6 0 2.649751 -0.992324 1.080795 19 6 0 -5.287162 -0.959138 0.221142 20 6 0 -4.810800 -0.435660 -2.096729 21 6 0 -3.181721 2.524933 1.303451 22 6 0 2.404307 -1.311013 2.387678 23 6 0 -5.698463 -0.778927 -1.090316 24 6 0 3.943174 -0.575758 0.505409 25 6 0 -2.782915 3.642514 -0.414512 26 6 0 5.141588 -0.713906 1.215421 27 6 0 3.975195 -0.026331 -0.781581 28 6 0 6.343833 -0.303457 0.662338 29 6 0 5.172840 0.385507 -1.344694 30 6 0 6.363315 0.250316 -0.622636 31 6 0 7.607191 0.675723 -1.200180 32 1 0 -1.539496 -2.010865 1.044084 33 1 0 -0.290363 1.069799 1.080993 34 1 0 -1.705058 0.422706 1.945159 35 1 0 -0.146049 -2.170424 -1.674238 36 1 0 -1.805623 -2.709169 -1.339326 37 1 0 -0.434433 -3.531899 -0.572774 38 1 0 -0.993033 1.173836 -1.371659 39 1 0 -2.753550 -0.004721 -2.537696 40 1 0 -5.985370 -1.226496 1.003804 41 1 0 -5.166807 -0.304897 -3.111235 42 1 0 -3.589862 2.111586 2.214421 43 1 0 3.087503 -1.315949 3.223803 44 1 0 -2.853543 4.391722 -1.189481 45 1 0 5.144370 -1.157761 2.205068 46 1 0 3.046740 0.073190 -1.331543 47 1 0 7.268800 -0.414814 1.216652 48 1 0 5.191361 0.812901 -2.340864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441136 0.000000 3 F 8.740256 4.676584 0.000000 4 O 4.606226 4.266450 6.290063 0.000000 5 N 5.064211 3.476604 6.088338 2.960450 0.000000 6 N 2.560556 5.322831 8.700327 3.096349 4.793345 7 N 5.959156 4.617092 6.404823 2.831952 1.352905 8 N 7.145756 4.666860 5.975198 4.777037 2.188951 9 N 9.352723 12.792210 15.732411 9.468428 11.012980 10 C 3.850620 2.894864 5.668501 1.404521 2.467365 11 C 2.837049 3.126256 6.367304 2.390660 3.829337 12 C 3.656256 2.929389 6.373150 2.405144 1.448423 13 C 5.007400 2.370958 4.132678 2.418573 2.855250 14 C 3.925580 4.156370 6.407264 2.810199 5.017722 15 C 1.747182 4.154115 7.831121 3.018332 4.303535 16 C 5.225512 1.354072 3.587092 3.732833 3.355525 17 C 6.241866 3.614563 3.609674 2.744537 3.629652 18 C 2.536185 6.237526 9.954125 4.363758 5.632716 19 C 6.530945 2.334156 2.342795 4.862820 4.386411 20 C 7.387506 4.108577 2.353183 4.131898 4.601743 21 C 5.927727 3.531206 5.813422 4.191328 1.341984 22 C 1.717086 5.994500 10.133614 5.113824 5.846532 23 C 7.486020 3.589341 1.339051 4.988948 4.895535 24 C 3.984185 7.608545 11.105661 5.143466 6.575862 25 C 7.091263 5.150887 6.302531 4.039187 2.087819 26 C 4.712210 8.711663 12.413318 6.524683 7.753856 27 C 4.967136 8.001407 11.024537 4.821972 6.575655 28 C 6.085796 9.976412 13.509508 7.435464 8.754327 29 C 6.286282 9.360188 12.239954 5.990116 7.726158 30 C 6.763714 10.269490 13.432753 7.207913 8.743656 31 C 8.195604 11.661102 14.692525 8.434419 9.979389 32 H 2.780067 2.385500 6.064986 3.302415 4.078470 33 H 3.339709 3.898907 7.421388 2.560744 2.075090 34 H 3.322082 2.307358 6.397363 3.349850 2.059536 35 H 4.385162 4.997573 6.963307 2.516120 5.191651 36 H 4.794247 3.979451 5.480730 3.095356 5.152739 37 H 3.836576 4.676214 7.098077 3.839078 5.928339 38 H 5.209703 4.580996 6.364575 0.972290 2.492702 39 H 6.446258 4.490478 4.494807 2.323300 3.870444 40 H 6.937741 2.571416 2.606653 5.834598 5.070316 41 H 8.340396 5.191427 2.595571 4.751841 5.414030 42 H 5.801080 3.097586 5.820382 4.844239 2.129021 43 H 2.454606 6.801177 11.090884 6.153093 6.660111 44 H 8.040571 6.154530 6.757725 4.641764 3.128502 45 H 4.447790 8.705710 12.659871 7.039008 8.048838 46 H 4.889550 7.363883 10.092886 3.864692 5.861585 47 H 6.789964 10.845354 14.507990 8.483656 9.690526 48 H 7.106671 9.822412 12.349231 6.127866 7.988545 6 7 8 9 10 6 N 0.000000 7 N 5.121846 0.000000 8 N 6.965007 2.256122 0.000000 9 N 7.608764 10.655605 12.722143 0.000000 10 C 3.195942 2.982550 4.421958 10.311376 0.000000 11 C 2.488346 4.473784 5.861445 10.036092 1.558917 12 C 3.528865 2.427910 3.602809 10.310166 1.548844 13 C 4.646953 3.363323 4.198156 11.761092 1.535928 14 C 3.029306 5.405041 6.924154 10.111768 2.552272 15 C 1.295592 4.928677 6.478729 8.865632 2.544698 16 C 5.504952 4.192111 4.362495 12.865872 2.575323 17 C 5.470293 3.664806 4.528327 12.151168 2.546784 18 C 1.378549 6.013146 7.780676 6.865788 4.402720 19 C 6.837850 5.089864 4.836097 14.165652 3.864744 20 C 6.809666 4.652800 4.986130 13.508536 3.841014 21 C 6.030355 2.199811 1.321420 12.254617 3.531818 22 C 2.312847 6.490422 7.962297 7.771453 4.785385 23 C 7.377155 5.258670 5.110327 14.434678 4.329455 24 C 2.455484 6.716037 8.641061 5.390403 5.502330 25 C 6.431216 1.322214 1.354707 11.759791 4.084251 26 C 3.734876 7.945942 9.785796 4.831993 6.806073 27 C 2.833237 6.435838 8.537472 4.834921 5.525504 28 C 4.871062 8.786001 10.706698 3.509047 7.895141 29 C 4.216238 7.442587 9.574890 3.511966 6.817249 30 C 5.065678 8.563275 10.612163 2.595417 7.902054 31 C 6.467325 9.690616 11.755376 1.159536 9.222294 32 H 3.326908 4.964705 5.975084 10.935293 2.142043 33 H 2.936211 2.715479 4.201365 9.316640 2.161851 34 H 3.958011 3.303872 3.918312 10.947001 2.197092 35 H 2.795663 5.325169 7.103162 9.321096 2.823315 36 H 4.062457 5.509102 6.830690 11.069800 2.769258 37 H 3.273218 6.411139 7.882491 10.185805 3.500098 38 H 3.756170 2.001385 4.092851 9.610949 1.934248 39 H 5.236993 3.572323 4.858611 11.445105 2.706874 40 H 7.574289 5.905852 5.351407 15.008575 4.727035 41 H 7.550152 5.245214 5.600165 13.917827 4.710083 42 H 6.351596 3.227486 2.150391 12.850462 3.920030 43 H 3.354874 7.336255 8.706445 7.738182 5.801562 44 H 7.157143 2.100974 2.148625 11.960808 4.924214 45 H 4.091579 8.405171 10.096556 5.634336 7.117403 46 H 2.458056 5.626450 7.795276 5.655193 4.718290 47 H 5.835744 9.765872 11.626224 3.488178 8.885242 48 H 4.848426 7.527646 9.716001 3.493031 7.128465 11 12 13 14 15 11 C 0.000000 12 C 2.550181 0.000000 13 C 2.525241 2.529467 0.000000 14 C 1.532026 3.908093 3.082933 0.000000 15 C 1.506900 2.890355 3.866468 2.493471 0.000000 16 C 3.174090 3.085127 1.393272 3.863931 4.489801 17 C 3.555963 3.645974 1.394717 3.616390 4.904884 18 C 3.670942 4.385967 5.882265 4.290339 2.217116 19 C 4.451205 4.387507 2.448527 4.884592 5.827835 20 C 4.733978 4.805455 2.437880 4.682198 6.159810 21 C 4.826381 2.529661 3.451424 6.031443 5.402821 22 C 3.915481 4.530417 6.172726 4.771739 2.436428 23 C 5.072799 5.079143 2.793636 5.204041 6.524032 24 C 4.935869 5.490910 7.009867 5.344577 3.583563 25 C 5.611927 3.472435 4.080325 6.529030 6.168008 26 C 6.158722 6.669451 8.315895 6.586326 4.723250 27 C 5.211491 5.672556 6.991410 5.420175 4.117478 28 C 7.349480 7.778530 9.410147 7.667371 5.971335 29 C 6.572344 6.939473 8.257726 6.687139 5.502444 30 C 7.529359 7.897938 9.386792 7.713419 6.299077 31 C 8.909711 9.220085 10.687393 9.026510 7.716496 32 H 1.094018 2.828860 2.627420 2.153141 2.111453 33 H 2.842764 1.091827 3.461256 4.173575 2.617419 34 H 2.742323 1.089220 2.867182 4.223691 3.050083 35 H 2.163913 4.176495 3.550946 1.090368 2.747184 36 H 2.171226 4.247187 2.714186 1.092635 3.446216 37 H 2.164487 4.705741 4.023704 1.092572 2.726993 38 H 3.221838 2.417876 2.722722 3.769859 3.749313 39 H 3.734444 3.886453 2.127910 3.601474 4.925733 40 H 5.168280 5.065821 3.424043 5.673225 6.472394 41 H 5.612477 5.716063 3.422344 5.377192 7.015082 42 H 4.980528 2.865937 3.743281 6.268882 5.552635 43 H 4.951116 5.401017 7.171633 5.816157 3.496374 44 H 6.468724 4.455439 4.879419 7.253234 7.020775 45 H 6.341753 6.891236 8.599826 6.866391 4.849576 46 H 4.559763 5.025274 6.126424 4.693485 3.710006 47 H 8.288356 8.705815 10.403393 8.627841 6.867913 48 H 7.036798 7.339334 8.492029 7.036241 6.134479 16 17 18 19 20 16 C 0.000000 17 C 2.369111 0.000000 18 C 6.621698 6.789945 0.000000 19 C 1.383618 2.782380 7.983401 0.000000 20 C 2.754797 1.390326 8.128121 2.423526 0.000000 21 C 3.487645 4.161103 6.813717 4.212247 4.793770 22 C 6.644313 7.271883 1.367388 7.998524 8.540136 23 C 2.365483 2.384967 8.628554 1.386206 1.385152 24 C 7.888440 7.760685 1.475649 9.242667 9.133609 25 C 4.662735 4.193645 7.295994 5.277358 4.855273 26 C 9.112961 9.125330 2.510954 10.478910 10.492749 27 C 8.055436 7.514517 2.481610 9.363057 8.893305 28 C 10.298869 10.110882 3.780990 11.657814 11.491552 29 C 9.372070 8.678063 3.761302 10.661686 10.045543 30 C 10.417491 9.913679 4.270409 11.743439 11.291783 31 C 11.764043 11.132018 5.706263 13.075063 12.499819 32 H 2.754742 3.832064 4.311446 3.978488 4.800771 33 H 4.136269 4.474360 3.591187 5.461129 5.727013 34 H 2.925699 4.169651 4.659806 4.208705 5.169070 35 H 4.587805 3.832095 4.098124 5.611659 4.994778 36 H 3.412816 2.987132 5.353027 4.197473 3.843643 37 H 4.583977 4.616387 4.323878 5.549629 5.573304 38 H 4.000695 2.892914 4.896596 5.052340 4.206132 39 H 3.348493 1.083079 6.577575 3.865396 2.147659 40 H 2.151835 3.864705 8.638639 1.082374 3.408569 41 H 3.837791 2.163607 8.896305 3.398125 1.083080 42 H 3.383805 4.640776 7.060604 4.035261 5.154141 43 H 7.560147 8.308701 2.211073 8.903836 9.563794 44 H 5.548158 4.734364 8.026727 6.045168 5.287492 45 H 9.254173 9.528920 2.741256 10.620371 10.868868 46 H 7.274335 6.540522 2.666889 8.539933 7.911092 47 H 11.240574 11.147393 4.656994 12.607121 12.525800 48 H 9.695917 8.747350 4.628863 10.931763 10.082744 21 22 23 24 25 21 C 0.000000 22 C 6.862488 0.000000 23 C 4.793704 8.833710 0.000000 24 C 7.811228 2.540009 9.774906 0.000000 25 C 2.087925 7.700453 5.339126 7.992518 0.000000 26 C 8.931702 3.037010 11.082750 1.399785 9.188734 27 C 7.878944 3.763283 9.707800 1.399728 7.698520 28 C 9.957258 4.417220 12.178455 2.421144 10.001391 29 C 9.021558 4.947075 10.936446 2.420535 8.646813 30 C 9.999570 5.212819 12.114642 2.794989 9.757246 31 C 11.228908 6.624941 13.385384 4.230870 10.833902 32 H 4.830904 4.224763 4.834288 5.692923 5.969446 33 H 3.244511 3.825825 6.113912 4.578427 3.881780 34 H 2.647958 4.482018 5.158034 5.913741 4.134850 35 H 6.334691 4.872583 5.753827 4.900568 6.506168 36 H 6.022768 5.793868 4.352246 6.403371 6.492631 37 H 6.910356 4.664231 5.962945 5.391168 7.550670 38 H 3.711069 5.643493 5.102304 5.563327 3.195963 39 H 4.619187 7.250462 3.371471 7.377851 4.220319 40 H 4.692915 8.503466 2.160549 9.962321 5.997883 41 H 5.606956 9.411274 2.142773 9.805368 5.342032 42 H 1.080417 6.904655 4.870580 8.178580 3.147410 43 H 7.598901 1.079762 9.802715 2.944439 8.502088 44 H 3.131663 8.541794 5.902458 8.587425 1.080221 45 H 9.148712 2.750414 11.338876 2.161120 9.630508 46 H 7.193606 4.020117 8.789930 2.144556 6.896803 47 H 10.856474 5.083086 13.175909 3.404638 10.961733 48 H 9.290887 5.885388 11.076374 3.404059 8.677939 26 27 28 29 30 26 C 0.000000 27 C 2.412726 0.000000 28 C 1.385555 2.787857 0.000000 29 C 2.786373 1.386023 2.423649 0.000000 30 C 2.408484 2.409339 1.399358 1.398884 0.000000 31 C 3.720940 3.722835 2.454351 2.455845 1.435882 32 H 6.807962 6.138668 8.075138 7.516935 8.387212 33 H 5.718896 4.781806 6.787758 6.016544 6.917032 34 H 6.978608 6.316805 8.182762 7.624303 8.468880 35 H 6.199248 4.730605 7.145888 5.910327 7.024078 36 H 7.666260 6.397387 8.729705 7.633872 8.718013 37 H 6.498518 5.637147 7.608760 6.883563 7.779268 38 H 6.920269 5.145083 7.755588 6.216123 7.451831 39 H 8.770521 6.954165 9.648411 8.025160 9.319320 40 H 11.140769 10.190233 12.368421 11.516060 12.542580 41 H 11.187057 9.438278 12.113409 10.512166 11.808687 42 H 9.231448 8.412895 10.340198 9.614135 10.515653 43 H 2.935186 4.300490 4.264965 5.302334 5.289539 44 H 9.786374 8.143540 10.491218 8.971994 10.120426 45 H 1.084627 3.401055 2.132736 3.870826 3.385915 46 H 3.390418 1.083693 3.871466 2.148957 3.396114 47 H 2.148136 3.871910 1.084079 3.405004 2.155291 48 H 3.870501 2.148193 3.404948 1.084142 2.154596 31 32 33 34 35 31 C 0.000000 32 H 9.793690 0.000000 33 H 8.229848 3.324483 0.000000 34 H 9.832353 2.600311 1.779571 0.000000 35 H 8.272727 3.058828 4.255722 4.717506 0.000000 36 H 10.003895 2.497818 4.736513 4.539449 1.776682 37 H 9.097551 2.479705 4.891965 4.857301 1.774825 38 H 8.616343 4.034446 2.553443 3.474544 3.463093 39 H 10.468854 4.281085 4.507415 4.623637 3.497841 40 H 13.900852 4.514715 6.141012 4.682637 6.493118 41 H 12.953331 5.773594 6.576038 6.170918 5.545553 42 H 11.793863 4.750610 3.640971 2.545055 6.731800 43 H 6.630683 5.161705 4.657618 5.256091 5.931003 44 H 11.101158 6.907145 4.770756 5.186335 7.115284 45 H 4.585070 6.837378 5.980125 7.034209 6.637999 46 H 4.601958 5.569600 4.236722 5.782605 3.917288 47 H 2.672986 8.953392 7.704766 9.042250 8.149810 48 H 2.675110 8.045866 6.467179 8.129135 6.150818 36 37 38 39 40 36 H 0.000000 37 H 1.773316 0.000000 38 H 3.967250 4.805642 0.000000 39 H 3.106235 4.656201 2.418276 0.000000 40 H 5.015861 6.213967 6.027259 4.947688 0.000000 41 H 4.496414 6.265197 4.757433 2.498572 4.295688 42 H 6.249184 7.040889 4.525800 5.268851 4.283322 43 H 6.834171 5.632803 6.630843 8.308555 9.340954 44 H 7.179362 8.307598 3.721488 4.599608 6.795823 45 H 7.954370 6.669031 7.476432 9.284420 11.194591 46 H 5.593479 5.068625 4.187218 5.924883 9.419238 47 H 9.702692 8.500474 8.802332 10.710313 13.280706 48 H 7.897205 7.324820 6.270276 7.989297 11.843364 41 42 43 44 45 41 H 0.000000 42 H 6.057125 0.000000 43 H 10.454117 7.573246 0.000000 44 H 5.576967 4.162660 9.346155 0.000000 45 H 11.632318 9.326067 2.300771 10.309527 0.000000 46 H 8.412646 7.795730 4.762620 7.313224 4.292192 47 H 13.167650 11.193247 4.724822 11.460981 2.458076 48 H 10.446750 9.977328 6.318524 8.879984 4.954918 46 47 48 46 H 0.000000 47 H 4.955526 0.000000 48 H 2.483002 4.298716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832814 0.0629472 0.0598731 Standard basis: 6-311++G(2d,3p) (5D, 7F) 1066 basis functions, 1571 primitive gaussians, 1128 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.0766276894 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3105.0344441645 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.28D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 7.11D-07 NBFU= 1059 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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 Symmetry not 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. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 1844. Iteration 1 A*A^-1 deviation from orthogonality is 3.20D-15 for 3698 252. Iteration 1 A^-1*A deviation from unit magnitude is 9.77D-15 for 1844. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 3339 2797. Error on total polarization charges = 0.00963 SCF Done: E(RwB97XD) = -1795.38490384 A.U. after 16 cycles NFock= 16 Conv=0.78D-08 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 36 1059 NBasis= 1066 NAE= 113 NBE= 113 NFC= 35 NFV= 0 NROrb= 1024 NOA= 78 NOB= 78 NVA= 946 NVB= 946 **** Warning!!: The largest alpha MO coefficient is 0.13027155D+03 Would need an additional 970929500000 words for in-memory AO integral storage. NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 1.8819, EpsInf= 1.8904) Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 1844. Iteration 1 A*A^-1 deviation from orthogonality is 3.20D-15 for 3698 252. Iteration 1 A^-1*A deviation from unit magnitude is 9.77D-15 for 1844. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 3339 2797. 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. New state 2 was old state 6 New state 4 was old state 11 New state 5 was old state 7 New state 6 was old state 14 New state 7 was old state 21 New state 8 was old state 20 New state 9 was old state 8 New state 10 was old state 36 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 4 was old state 7 New state 5 was old state 4 New state 6 was old state 5 New state 7 was old state 6 New state 8 was old state 9 New state 9 was old state 10 New state 10 was old state 8 Iteration 3 Dimension 80 NMult 60 NNew 20 Iteration 4 Dimension 100 NMult 80 NNew 20 No map to state 10 Iteration 5 Dimension 120 NMult 100 NNew 20 New state 9 was old state 10 New state 10 was old state 9 Iteration 6 Dimension 140 NMult 120 NNew 20 Iteration 7 Dimension 154 NMult 140 NNew 14 Iteration 8 Dimension 164 NMult 154 NNew 10 Iteration 9 Dimension 172 NMult 164 NNew 8 Iteration 10 Dimension 178 NMult 172 NNew 6 Iteration 11 Dimension 182 NMult 178 NNew 4 *********************************************************************** Excited states from singles matrix: *********************************************************************** Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 2.1268 0.7165 -1.2492 6.5971 0.7328 2 -0.7254 -0.0377 -0.1451 0.5486 0.0660 3 1.2705 0.1798 0.1004 1.6565 0.2144 4 -0.1644 0.0144 -0.2614 0.0956 0.0126 5 0.0564 0.0583 0.0317 0.0076 0.0010 6 -0.2182 0.0857 -0.0982 0.0646 0.0091 7 -0.9211 -0.3066 0.3723 1.0811 0.1554 8 -0.9031 0.3727 -1.0069 1.9684 0.2895 9 -0.3617 0.1484 -0.7502 0.7157 0.1059 10 -0.2725 -0.1308 0.1135 0.1043 0.0156 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 -0.3541 -0.1191 0.2083 0.1829 0.7320 2 0.1304 0.0068 0.0262 0.0177 0.0655 3 -0.2467 -0.0347 -0.0211 0.0625 0.2147 4 0.0328 -0.0031 0.0533 0.0039 0.0132 5 -0.0112 -0.0118 -0.0066 0.0003 0.0010 6 0.0448 -0.0149 0.0214 0.0027 0.0085 7 0.1990 0.0665 -0.0806 0.0505 0.1562 8 0.2002 -0.0840 0.2223 0.0965 0.2918 9 0.0807 -0.0322 0.1672 0.0355 0.1066 10 0.0604 0.0295 -0.0256 0.0052 0.0154 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 -0.1473 -1.7609 -1.2709 2 -0.0993 0.2614 0.3252 3 0.3505 -1.2262 -1.0099 4 -0.0785 0.0794 -0.0285 5 -0.7596 -0.1924 -0.0198 6 0.2409 -0.1775 -0.3111 7 -0.0325 1.1842 0.9158 8 -0.5718 -2.5985 -0.6019 9 0.5811 -1.6237 -0.4478 10 0.0892 0.5237 0.2533 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 -5.7525 0.3097 0.6847 -0.7783 1.3856 -0.3786 2 1.5915 -0.0618 0.0313 0.0090 0.0750 -0.0596 3 -1.1469 0.1335 -0.6368 -0.3528 1.0227 0.4245 4 -0.6987 0.0905 -0.1555 -0.0687 -0.4754 -0.0374 5 -0.3464 -0.0183 0.0247 -0.0476 0.0490 0.1875 6 0.4868 0.0826 -0.0217 -0.0307 0.1593 -0.0344 7 2.2050 -0.1400 0.0981 0.5171 -0.9844 -0.0138 8 1.7827 0.0961 0.1940 -0.7242 1.7709 -0.1158 9 1.4929 -0.0090 0.1342 -0.3867 1.3236 -0.2633 10 -1.2196 0.2050 -0.0217 -0.2078 -0.3659 0.0805 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 -110.9525 177.3035 -78.9963 -4.2151 90.18 2 19.6439 -24.3579 -5.6390 -3.4510 92.65 3 194.4512 -323.0064 46.0851 -27.4900 93.19 4 -12.2829 -2.9538 -0.2481 -5.1616 126.90 5 5.8578 11.0682 21.8692 12.9317 37.55 6 -3.8665 5.4521 21.1231 7.5696 72.38 7 46.9687 -67.7888 15.6655 -1.7182 90.27 8 115.7311 -177.0436 -34.8422 -32.0516 92.03 9 -70.9966 24.5589 123.8702 25.8108 85.85 10 39.5527 -2.4784 8.1704 15.0816 70.19 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 221.4837 892.2525 -1122.6861 -2.9833 2 -50.9517 6.9608 33.3534 -3.5458 3 -314.9309 155.8915 71.6996 -29.1133 4 -9.1224 -0.8079 -5.2707 -5.0670 5 30.2828 7.9375 0.4448 12.8884 6 37.1741 10.7603 -21.6003 8.7781 7 -21.1577 256.7771 -241.1445 -1.8417 8 -365.1511 684.8541 -428.6196 -36.3055 9 148.6217 170.4147 -237.5799 27.1522 10 17.1983 48.4514 -20.3429 15.1022 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.7530 -0.0853 -0.2602 1.0986 0.7324 2 -0.0946 -0.0003 -0.0038 0.0986 0.0658 3 -0.3135 -0.0062 -0.0021 0.3218 0.2145 4 -0.0054 0.0000 -0.0139 0.0194 0.0129 5 -0.0006 -0.0007 -0.0002 0.0015 0.0010 6 -0.0098 -0.0013 -0.0021 0.0131 0.0088 7 -0.1833 -0.0204 -0.0300 0.2337 0.1558 8 -0.1808 -0.0313 -0.2239 0.4359 0.2906 9 -0.0292 -0.0048 -0.1254 0.1594 0.1062 10 -0.0165 -0.0039 -0.0029 0.0232 0.0155 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.5338 eV 273.46 nm f=0.7328 =0.000 113 -> 114 0.67961 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -1795.21828830 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 4.9142 eV 252.30 nm f=0.0660 =0.000 110 -> 114 0.47966 113 -> 115 -0.38088 113 -> 118 -0.21950 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 5.2829 eV 234.69 nm f=0.2144 =0.000 105 -> 114 -0.12008 107 -> 115 0.12418 110 -> 114 0.25500 113 -> 115 0.50618 113 -> 118 -0.19878 113 -> 120 0.18744 113 -> 121 -0.12118 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 5.3845 eV 230.26 nm f=0.0126 =0.000 111 -> 115 0.11067 111 -> 118 -0.18555 111 -> 120 -0.16410 111 -> 121 0.17135 112 -> 116 0.53581 112 -> 117 0.10019 113 -> 116 0.10461 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 5.4167 eV 228.89 nm f=0.0010 =0.000 106 -> 114 0.14511 106 -> 115 -0.13754 108 -> 114 0.35130 108 -> 115 -0.33420 108 -> 118 0.12442 108 -> 120 -0.13978 109 -> 114 0.20561 109 -> 115 -0.20265 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.7350 eV 216.19 nm f=0.0091 =0.000 113 -> 117 0.16505 113 -> 118 0.17836 113 -> 119 -0.23924 113 -> 123 -0.21436 113 -> 125 -0.13427 113 -> 126 0.31239 113 -> 127 0.15300 113 -> 128 0.11883 113 -> 130 0.13766 113 -> 131 0.14517 113 -> 134 -0.10201 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.8673 eV 211.31 nm f=0.1554 =0.000 105 -> 114 -0.11094 105 -> 115 0.18868 107 -> 114 0.45986 109 -> 114 -0.22228 110 -> 114 -0.14301 111 -> 114 0.15420 112 -> 114 0.17285 113 -> 118 -0.14635 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 6.0023 eV 206.56 nm f=0.2895 =0.000 107 -> 114 0.14651 108 -> 114 -0.13275 108 -> 115 -0.18514 109 -> 114 -0.17390 110 -> 114 0.31790 112 -> 115 -0.11605 113 -> 115 0.12919 113 -> 117 -0.11527 113 -> 118 0.30598 113 -> 119 0.13629 113 -> 120 -0.13741 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 6.0426 eV 205.18 nm f=0.1059 =0.000 106 -> 114 0.11095 107 -> 114 0.12693 108 -> 114 0.36759 108 -> 115 0.23007 108 -> 134 -0.10219 109 -> 114 0.12747 109 -> 115 0.16024 110 -> 114 0.16645 113 -> 118 0.19716 113 -> 120 -0.10252 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 6.1027 eV 203.16 nm f=0.0156 =0.000 109 -> 116 0.14298 111 -> 116 0.37661 112 -> 115 -0.17452 112 -> 117 -0.12084 112 -> 118 0.28573 112 -> 120 0.22510 112 -> 121 -0.23384 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.07060 -24.84847 -24.83826 -19.26072 -14.54239 Alpha occ. eigenvalues -- -14.47988 -14.44854 -14.44241 -14.44042 -10.40141 Alpha occ. eigenvalues -- -10.39672 -10.38535 -10.37213 -10.36995 -10.35209 Alpha occ. eigenvalues -- -10.35055 -10.34548 -10.34241 -10.33449 -10.33441 Alpha occ. eigenvalues -- -10.32873 -10.32577 -10.32107 -10.32015 -10.31837 Alpha occ. eigenvalues -- -10.31641 -10.31565 -10.31360 -10.30940 -10.30748 Alpha occ. eigenvalues -- -10.28212 -8.11052 -6.05857 -6.05503 -6.05209 Alpha occ. eigenvalues -- -1.36139 -1.35433 -1.21097 -1.15494 -1.09145 Alpha occ. eigenvalues -- -1.02947 -1.02069 -0.99635 -0.99126 -0.96768 Alpha occ. eigenvalues -- -0.93911 -0.91939 -0.91032 -0.88560 -0.87928 Alpha occ. eigenvalues -- -0.87602 -0.85690 -0.83865 -0.78273 -0.76425 Alpha occ. eigenvalues -- -0.75058 -0.74713 -0.74456 -0.73413 -0.71392 Alpha occ. eigenvalues -- -0.70790 -0.69363 -0.67849 -0.66308 -0.65255 Alpha occ. eigenvalues -- -0.64783 -0.64255 -0.62956 -0.62084 -0.60411 Alpha occ. eigenvalues -- -0.60159 -0.59419 -0.58167 -0.57841 -0.57650 Alpha occ. eigenvalues -- -0.56655 -0.55953 -0.55236 -0.55092 -0.54157 Alpha occ. eigenvalues -- -0.53812 -0.53628 -0.53262 -0.52834 -0.52219 Alpha occ. eigenvalues -- -0.51265 -0.50256 -0.49914 -0.49458 -0.48872 Alpha occ. eigenvalues -- -0.47730 -0.47044 -0.46830 -0.46309 -0.46168 Alpha occ. eigenvalues -- -0.45895 -0.45787 -0.45235 -0.44655 -0.44272 Alpha occ. eigenvalues -- -0.42642 -0.42419 -0.39875 -0.38932 -0.38637 Alpha occ. eigenvalues -- -0.38563 -0.37260 -0.36852 -0.36446 -0.35808 Alpha occ. eigenvalues -- -0.35401 -0.34011 -0.31218 Alpha virt. eigenvalues -- -0.01401 0.02037 0.02957 0.03297 0.03604 Alpha virt. eigenvalues -- 0.03858 0.04286 0.04334 0.04675 0.05035 Alpha virt. eigenvalues -- 0.05151 0.05447 0.05657 0.06263 0.06625 Alpha virt. eigenvalues -- 0.07017 0.07134 0.07418 0.07867 0.08589 Alpha virt. eigenvalues -- 0.08656 0.08987 0.09130 0.09399 0.09655 Alpha virt. eigenvalues -- 0.09941 0.10145 0.10621 0.10717 0.10980 Alpha virt. eigenvalues -- 0.11226 0.11584 0.11734 0.12406 0.12538 Alpha virt. eigenvalues -- 0.13035 0.13291 0.13564 0.13934 0.14118 Alpha virt. eigenvalues -- 0.14286 0.14576 0.14891 0.15106 0.15229 Alpha virt. eigenvalues -- 0.15474 0.15718 0.15899 0.16143 0.16312 Alpha virt. eigenvalues -- 0.16501 0.16678 0.16780 0.16872 0.17075 Alpha virt. eigenvalues -- 0.17144 0.17653 0.17889 0.18157 0.18364 Alpha virt. eigenvalues -- 0.18479 0.18786 0.18984 0.19069 0.19179 Alpha virt. eigenvalues -- 0.19425 0.19603 0.19923 0.19963 0.20365 Alpha virt. eigenvalues -- 0.20414 0.20827 0.20834 0.21136 0.21386 Alpha virt. eigenvalues -- 0.21648 0.21856 0.22125 0.22242 0.22419 Alpha virt. eigenvalues -- 0.22688 0.22992 0.23233 0.23616 0.23731 Alpha virt. eigenvalues -- 0.23910 0.24215 0.24257 0.24485 0.24519 Alpha virt. eigenvalues -- 0.24993 0.25235 0.25322 0.25418 0.26033 Alpha virt. eigenvalues -- 0.26200 0.26351 0.26463 0.26935 0.27154 Alpha virt. eigenvalues -- 0.27651 0.27800 0.27878 0.28143 0.28612 Alpha virt. eigenvalues -- 0.28642 0.29175 0.29261 0.29596 0.29642 Alpha virt. eigenvalues -- 0.29841 0.29874 0.29993 0.30390 0.30540 Alpha virt. eigenvalues -- 0.30902 0.31232 0.31576 0.31607 0.31909 Alpha virt. eigenvalues -- 0.32097 0.32239 0.32486 0.32713 0.32750 Alpha virt. eigenvalues -- 0.32892 0.33162 0.33415 0.33712 0.33801 Alpha virt. eigenvalues -- 0.33871 0.34279 0.34290 0.34506 0.34721 Alpha virt. eigenvalues -- 0.35166 0.35420 0.35546 0.35722 0.36179 Alpha virt. eigenvalues -- 0.36190 0.36428 0.36709 0.37058 0.37124 Alpha virt. eigenvalues -- 0.37417 0.37705 0.38063 0.38502 0.38740 Alpha virt. eigenvalues -- 0.39196 0.39378 0.39961 0.40332 0.40516 Alpha virt. eigenvalues -- 0.40825 0.40926 0.41081 0.41498 0.42045 Alpha virt. eigenvalues -- 0.42121 0.42215 0.42786 0.43259 0.43509 Alpha virt. eigenvalues -- 0.43732 0.44015 0.44254 0.44349 0.44826 Alpha virt. eigenvalues -- 0.45180 0.45616 0.45811 0.45948 0.46393 Alpha virt. eigenvalues -- 0.46822 0.47332 0.47495 0.47711 0.47902 Alpha virt. eigenvalues -- 0.47995 0.48550 0.48747 0.49238 0.49470 Alpha virt. eigenvalues -- 0.49968 0.50184 0.50626 0.50735 0.51157 Alpha virt. eigenvalues -- 0.51491 0.51825 0.52318 0.52595 0.52887 Alpha virt. eigenvalues -- 0.53100 0.53172 0.53470 0.54248 0.54553 Alpha virt. eigenvalues -- 0.54702 0.54978 0.55365 0.55794 0.55927 Alpha virt. eigenvalues -- 0.56556 0.56843 0.57099 0.57445 0.58105 Alpha virt. eigenvalues -- 0.58396 0.58827 0.59171 0.59540 0.59914 Alpha virt. eigenvalues -- 0.60223 0.60549 0.61112 0.61308 0.61733 Alpha virt. eigenvalues -- 0.62381 0.62657 0.62920 0.63097 0.63619 Alpha virt. eigenvalues -- 0.63996 0.64197 0.64414 0.65015 0.65631 Alpha virt. eigenvalues -- 0.65738 0.66004 0.66229 0.66509 0.66922 Alpha virt. eigenvalues -- 0.67397 0.67548 0.67968 0.68310 0.68564 Alpha virt. eigenvalues -- 0.68806 0.69325 0.69500 0.69675 0.70325 Alpha virt. eigenvalues -- 0.70766 0.70926 0.71087 0.71241 0.71545 Alpha virt. eigenvalues -- 0.72348 0.72672 0.72879 0.73072 0.73502 Alpha virt. eigenvalues -- 0.73685 0.74794 0.74952 0.75169 0.75436 Alpha virt. eigenvalues -- 0.75786 0.76037 0.76505 0.76619 0.77070 Alpha virt. eigenvalues -- 0.77251 0.77356 0.77848 0.78357 0.78599 Alpha virt. eigenvalues -- 0.78812 0.79107 0.79547 0.79657 0.80495 Alpha virt. eigenvalues -- 0.80712 0.81126 0.81284 0.81404 0.82007 Alpha virt. eigenvalues -- 0.82338 0.82460 0.82967 0.83172 0.83430 Alpha virt. eigenvalues -- 0.83733 0.83889 0.84047 0.84462 0.84709 Alpha virt. eigenvalues -- 0.85199 0.85389 0.85535 0.86160 0.86460 Alpha virt. eigenvalues -- 0.86852 0.87163 0.87591 0.88164 0.88375 Alpha virt. eigenvalues -- 0.88592 0.89004 0.89556 0.89906 0.90139 Alpha virt. eigenvalues -- 0.90568 0.90649 0.90963 0.91438 0.91855 Alpha virt. eigenvalues -- 0.92271 0.92626 0.92747 0.93580 0.93837 Alpha virt. eigenvalues -- 0.93868 0.94523 0.95193 0.95269 0.95548 Alpha virt. eigenvalues -- 0.95772 0.96278 0.96501 0.96752 0.97040 Alpha virt. eigenvalues -- 0.97447 0.97687 0.98032 0.98308 0.98472 Alpha virt. eigenvalues -- 0.98907 0.99158 0.99565 0.99651 0.99977 Alpha virt. eigenvalues -- 1.00751 1.00807 1.01059 1.01159 1.01683 Alpha virt. eigenvalues -- 1.02294 1.02382 1.03105 1.03243 1.03497 Alpha virt. eigenvalues -- 1.03760 1.04553 1.04778 1.05096 1.05169 Alpha virt. eigenvalues -- 1.05671 1.06234 1.06266 1.06637 1.07521 Alpha virt. eigenvalues -- 1.08072 1.08299 1.08458 1.08986 1.09519 Alpha virt. eigenvalues -- 1.09644 1.09933 1.10199 1.11128 1.11587 Alpha virt. eigenvalues -- 1.12373 1.12645 1.12905 1.13343 1.13894 Alpha virt. eigenvalues -- 1.14161 1.14574 1.15181 1.15649 1.16113 Alpha virt. eigenvalues -- 1.16699 1.17369 1.17704 1.18326 1.18587 Alpha virt. eigenvalues -- 1.19087 1.19427 1.19874 1.20266 1.20799 Alpha virt. eigenvalues -- 1.20904 1.21846 1.22355 1.23351 1.23676 Alpha virt. eigenvalues -- 1.23933 1.24930 1.25379 1.26219 1.26493 Alpha virt. eigenvalues -- 1.26865 1.27507 1.27758 1.28080 1.28560 Alpha virt. eigenvalues -- 1.28876 1.29357 1.29757 1.30093 1.30520 Alpha virt. eigenvalues -- 1.31193 1.32279 1.32403 1.32612 1.33464 Alpha virt. eigenvalues -- 1.33905 1.35017 1.35678 1.35930 1.36550 Alpha virt. eigenvalues -- 1.36729 1.36894 1.37439 1.37584 1.39009 Alpha virt. eigenvalues -- 1.39079 1.39765 1.40204 1.41039 1.41477 Alpha virt. eigenvalues -- 1.42241 1.42310 1.42840 1.43814 1.44161 Alpha virt. eigenvalues -- 1.44488 1.45174 1.45788 1.46018 1.47530 Alpha virt. eigenvalues -- 1.48077 1.49043 1.49498 1.50225 1.50600 Alpha virt. eigenvalues -- 1.50819 1.51033 1.51999 1.52268 1.52375 Alpha virt. eigenvalues -- 1.52626 1.53106 1.53227 1.54359 1.54907 Alpha virt. eigenvalues -- 1.55248 1.55845 1.56303 1.57352 1.57934 Alpha virt. eigenvalues -- 1.58888 1.59286 1.60354 1.60740 1.61357 Alpha virt. eigenvalues -- 1.61831 1.62648 1.62900 1.63810 1.63940 Alpha virt. eigenvalues -- 1.64894 1.65233 1.66407 1.66535 1.68275 Alpha virt. eigenvalues -- 1.68740 1.69578 1.69871 1.70313 1.71730 Alpha virt. eigenvalues -- 1.72245 1.73160 1.73555 1.74902 1.75176 Alpha virt. eigenvalues -- 1.75735 1.76471 1.77806 1.78776 1.79283 Alpha virt. eigenvalues -- 1.80747 1.81528 1.82077 1.82309 1.82861 Alpha virt. eigenvalues -- 1.83642 1.84856 1.85710 1.86062 1.87128 Alpha virt. eigenvalues -- 1.87397 1.87661 1.88684 1.88961 1.89804 Alpha virt. eigenvalues -- 1.91920 1.92678 1.93036 1.94015 1.95494 Alpha virt. eigenvalues -- 1.96163 1.97118 1.97655 1.98453 1.99536 Alpha virt. eigenvalues -- 1.99953 2.00737 2.01269 2.02013 2.03973 Alpha virt. eigenvalues -- 2.04149 2.04914 2.05526 2.06291 2.06821 Alpha virt. eigenvalues -- 2.07707 2.09235 2.09299 2.09957 2.11009 Alpha virt. eigenvalues -- 2.11996 2.12746 2.13307 2.14308 2.15453 Alpha virt. eigenvalues -- 2.16054 2.17253 2.17741 2.18026 2.19554 Alpha virt. eigenvalues -- 2.20562 2.21218 2.21492 2.23275 2.24511 Alpha virt. eigenvalues -- 2.25593 2.25777 2.26884 2.27402 2.28675 Alpha virt. eigenvalues -- 2.30961 2.32163 2.32761 2.33785 2.35601 Alpha virt. eigenvalues -- 2.36294 2.37397 2.38027 2.39082 2.39830 Alpha virt. eigenvalues -- 2.40478 2.42050 2.42965 2.43872 2.44753 Alpha virt. eigenvalues -- 2.46249 2.47325 2.48207 2.49290 2.50542 Alpha virt. eigenvalues -- 2.51165 2.52576 2.54366 2.54969 2.55614 Alpha virt. eigenvalues -- 2.55991 2.57258 2.58423 2.59120 2.60960 Alpha virt. eigenvalues -- 2.61470 2.62356 2.64467 2.64927 2.65235 Alpha virt. eigenvalues -- 2.65464 2.66680 2.68102 2.70655 2.71125 Alpha virt. eigenvalues -- 2.72695 2.73592 2.74867 2.75800 2.76209 Alpha virt. eigenvalues -- 2.78382 2.79591 2.80674 2.84184 2.84432 Alpha virt. eigenvalues -- 2.87625 2.88274 2.88814 2.90899 2.92722 Alpha virt. eigenvalues -- 2.92857 2.93117 2.96286 2.96992 2.97949 Alpha virt. eigenvalues -- 2.98452 2.99112 2.99611 2.99912 3.00096 Alpha virt. eigenvalues -- 3.00510 3.02810 3.03045 3.03929 3.04466 Alpha virt. eigenvalues -- 3.04698 3.05517 3.06917 3.07817 3.09306 Alpha virt. eigenvalues -- 3.09484 3.11227 3.11467 3.12837 3.13491 Alpha virt. eigenvalues -- 3.14969 3.16901 3.18516 3.18996 3.19193 Alpha virt. eigenvalues -- 3.21300 3.21756 3.22658 3.22918 3.23768 Alpha virt. eigenvalues -- 3.23955 3.25188 3.26156 3.27584 3.28018 Alpha virt. eigenvalues -- 3.28441 3.28913 3.30532 3.31609 3.32331 Alpha virt. eigenvalues -- 3.32851 3.33015 3.34244 3.35415 3.36072 Alpha virt. eigenvalues -- 3.37136 3.38051 3.40111 3.40429 3.40970 Alpha virt. eigenvalues -- 3.41480 3.42315 3.43439 3.43879 3.44138 Alpha virt. eigenvalues -- 3.45078 3.45559 3.46620 3.46939 3.48233 Alpha virt. eigenvalues -- 3.48541 3.48715 3.49527 3.49977 3.50564 Alpha virt. eigenvalues -- 3.51160 3.51830 3.52039 3.52782 3.53591 Alpha virt. eigenvalues -- 3.53804 3.54066 3.54531 3.54914 3.55430 Alpha virt. eigenvalues -- 3.56773 3.57066 3.57977 3.58129 3.58400 Alpha virt. eigenvalues -- 3.58540 3.59163 3.59886 3.60677 3.61828 Alpha virt. eigenvalues -- 3.62493 3.63565 3.64566 3.65169 3.65428 Alpha virt. eigenvalues -- 3.66118 3.66549 3.67655 3.68332 3.68772 Alpha virt. eigenvalues -- 3.69254 3.69525 3.69969 3.70583 3.70899 Alpha virt. eigenvalues -- 3.71933 3.72207 3.72992 3.73531 3.73976 Alpha virt. eigenvalues -- 3.74482 3.75371 3.75975 3.76263 3.76483 Alpha virt. eigenvalues -- 3.76812 3.77932 3.78356 3.78720 3.79432 Alpha virt. eigenvalues -- 3.80171 3.80804 3.81532 3.81963 3.83307 Alpha virt. eigenvalues -- 3.83646 3.84312 3.84548 3.85829 3.86092 Alpha virt. eigenvalues -- 3.86763 3.87462 3.87773 3.88617 3.89922 Alpha virt. eigenvalues -- 3.91704 3.92268 3.93012 3.93386 3.93754 Alpha virt. eigenvalues -- 3.94130 3.95625 3.95700 3.96784 3.97425 Alpha virt. eigenvalues -- 3.98709 3.99410 4.00465 4.00920 4.01534 Alpha virt. eigenvalues -- 4.03559 4.04635 4.06457 4.07882 4.08303 Alpha virt. eigenvalues -- 4.09140 4.09702 4.10146 4.10937 4.13558 Alpha virt. eigenvalues -- 4.13720 4.14919 4.15906 4.16651 4.17156 Alpha virt. eigenvalues -- 4.18110 4.18587 4.19095 4.20672 4.22025 Alpha virt. eigenvalues -- 4.22668 4.23061 4.24844 4.25918 4.26433 Alpha virt. eigenvalues -- 4.28044 4.29909 4.30192 4.31449 4.33340 Alpha virt. eigenvalues -- 4.34463 4.35434 4.36210 4.39699 4.42014 Alpha virt. eigenvalues -- 4.48162 4.48868 4.50394 4.53413 4.61645 Alpha virt. eigenvalues -- 4.62227 4.62931 4.65640 4.66491 4.67101 Alpha virt. eigenvalues -- 4.74772 4.77860 4.79378 4.85066 4.89562 Alpha virt. eigenvalues -- 4.91063 4.91384 4.92900 4.93793 4.96282 Alpha virt. eigenvalues -- 4.96838 5.05612 5.11202 5.12176 5.13027 Alpha virt. eigenvalues -- 5.14285 5.16806 5.17326 5.18477 5.20363 Alpha virt. eigenvalues -- 5.22162 5.24280 5.24530 5.27706 5.29141 Alpha virt. eigenvalues -- 5.32472 5.34987 5.37204 5.39369 5.40196 Alpha virt. eigenvalues -- 5.42127 5.45496 5.50252 5.51245 5.56489 Alpha virt. eigenvalues -- 5.64111 5.64468 5.69044 5.75823 5.76716 Alpha virt. eigenvalues -- 5.85501 5.89570 6.04274 6.05508 6.45796 Alpha virt. eigenvalues -- 6.56541 6.60851 6.73031 6.86677 6.96824 Alpha virt. eigenvalues -- 7.10163 7.19174 7.29585 7.36462 7.59017 Alpha virt. eigenvalues -- 8.27324 8.34885 8.36671 8.37423 8.39317 Alpha virt. eigenvalues -- 8.39670 8.41568 8.43731 8.44615 8.47688 Alpha virt. eigenvalues -- 8.49051 8.51818 8.52027 8.52715 8.53342 Alpha virt. eigenvalues -- 8.57402 8.58186 8.59593 8.60431 8.61020 Alpha virt. eigenvalues -- 8.62438 8.62597 8.63126 8.63978 8.65153 Alpha virt. eigenvalues -- 8.65644 8.65927 8.68179 8.68868 8.69391 Alpha virt. eigenvalues -- 8.71760 8.75428 8.76681 8.79069 8.81648 Alpha virt. eigenvalues -- 8.82335 8.83129 8.85134 8.86067 8.86683 Alpha virt. eigenvalues -- 8.86885 8.88488 8.89186 8.90432 8.90866 Alpha virt. eigenvalues -- 8.93218 8.94736 8.98878 9.00614 9.04336 Alpha virt. eigenvalues -- 9.05794 9.07984 9.17503 9.26956 9.27407 Alpha virt. eigenvalues -- 9.30249 9.35983 9.36953 9.61829 9.66625 Alpha virt. eigenvalues -- 9.86536 9.88834 17.49363 17.90458 17.99502 Alpha virt. eigenvalues -- 23.84123 23.86969 23.99477 24.07301 24.11613 Alpha virt. eigenvalues -- 24.14387 24.15517 24.16199 24.17646 24.19478 Alpha virt. eigenvalues -- 24.20568 24.20812 24.22937 24.24889 24.28812 Alpha virt. eigenvalues -- 24.30051 24.30580 24.32845 24.33516 24.38481 Alpha virt. eigenvalues -- 24.38656 24.42727 35.74457 35.76666 35.87209 Alpha virt. eigenvalues -- 35.90243 36.01898 50.30376 66.99690 67.05014 Alpha virt. eigenvalues -- 189.58082 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.076329 -0.003931 0.000022 -0.003926 -0.056661 -0.168589 2 F -0.003931 9.236950 -0.001032 -0.001701 -0.023877 0.000141 3 F 0.000022 -0.001032 9.336553 0.000026 0.000266 -0.000002 4 O -0.003926 -0.001701 0.000026 8.391234 -0.005503 0.004892 5 N -0.056661 -0.023877 0.000266 -0.005503 6.772328 0.005803 6 N -0.168589 0.000141 -0.000002 0.004892 0.005803 7.143813 7 N -0.015252 -0.002783 -0.000003 0.018671 0.114927 0.002821 8 N -0.000660 0.002427 0.000224 -0.003166 0.058058 -0.000219 9 N 0.000062 0.000000 0.000000 0.000000 0.000000 0.000039 10 C -0.565607 -0.122653 -0.000156 0.389697 -0.103663 -0.075379 11 C 0.405146 -0.098344 0.000697 -0.134068 -0.093431 -0.276068 12 C 0.848883 0.145733 0.002038 0.003000 -0.730615 -0.009658 13 C -0.223769 -0.062885 0.010054 -0.135991 0.085712 0.030062 14 C -0.102976 0.017080 -0.000614 0.078748 -0.022226 0.047759 15 C -2.005736 0.028048 0.000048 -0.000883 -0.082176 0.119870 16 C -0.123731 0.249823 -0.024897 0.023079 0.207042 0.021157 17 C -0.062073 -0.023370 -0.076073 -0.168186 0.246705 0.028580 18 C 2.819726 0.002602 -0.000002 -0.042889 -0.029018 0.116387 19 C -0.020202 -0.023805 -0.155147 0.026367 0.080287 0.000016 20 C 0.009287 0.001838 -0.141004 0.046112 -0.034295 0.001799 21 C 0.010317 -0.034657 -0.003032 -0.032317 0.132657 0.008780 22 C -2.981440 -0.004049 -0.000001 0.011503 0.017904 0.212812 23 C -0.013161 0.027139 0.390873 0.005856 0.044914 0.000778 24 C 0.329648 0.000095 0.000000 -0.016344 -0.000067 -0.244945 25 C -0.000912 -0.000569 0.000103 0.022581 -0.121912 0.000183 26 C -0.177274 -0.000019 0.000000 -0.001616 -0.000323 -0.033353 27 C 0.210095 0.000019 0.000000 0.004930 0.003383 0.145775 28 C 0.033119 0.000000 0.000000 -0.000716 -0.000004 -0.027546 29 C -0.042808 -0.000002 0.000000 0.006286 0.001525 0.075766 30 C -0.045862 0.000000 0.000000 0.000587 0.000319 0.022332 31 C -0.014898 0.000000 0.000000 0.000131 0.000029 -0.002009 32 H -0.180858 0.029617 -0.000081 -0.009783 -0.027916 0.020982 33 H -0.071853 0.003512 -0.000032 0.008833 0.028491 -0.025160 34 H -0.101781 -0.046442 -0.000168 0.017503 0.108096 0.007519 35 H 0.005509 -0.000416 0.000049 -0.021114 -0.000249 -0.016080 36 H -0.013613 0.000214 -0.000843 0.009203 0.008833 0.006262 37 H 0.000603 -0.000462 -0.000004 0.003794 -0.002325 0.006924 38 H 0.000864 -0.000648 0.000085 0.082629 -0.021194 -0.004804 39 H -0.002960 -0.001033 -0.004348 0.025029 0.000510 0.004742 40 H 0.001466 -0.018993 -0.014184 0.000078 -0.001343 -0.000051 41 H 0.000236 0.000663 -0.013419 -0.000149 -0.002994 -0.000067 42 H 0.000887 0.007924 -0.000094 -0.001445 -0.060131 0.000480 43 H -0.228914 -0.000115 0.000000 -0.000362 -0.000125 0.010388 44 H -0.000086 -0.000094 -0.000049 0.001700 0.033536 -0.000081 45 H 0.033505 0.000002 0.000000 0.000251 -0.000091 0.001665 46 H -0.009418 0.000006 0.000000 0.005655 -0.001305 0.017132 47 H -0.001166 0.000000 0.000000 -0.000013 0.000003 -0.000060 48 H 0.001535 0.000000 0.000000 -0.000106 -0.000004 -0.000186 7 8 9 10 11 12 1 S -0.015252 -0.000660 0.000062 -0.565607 0.405146 0.848883 2 F -0.002783 0.002427 0.000000 -0.122653 -0.098344 0.145733 3 F -0.000003 0.000224 0.000000 -0.000156 0.000697 0.002038 4 O 0.018671 -0.003166 0.000000 0.389697 -0.134068 0.003000 5 N 0.114927 0.058058 0.000000 -0.103663 -0.093431 -0.730615 6 N 0.002821 -0.000219 0.000039 -0.075379 -0.276068 -0.009658 7 N 7.201502 -0.030179 0.000000 -0.085166 -0.152807 -0.571143 8 N -0.030179 6.824879 0.000000 0.000420 -0.002689 0.085076 9 N 0.000000 0.000000 6.852645 -0.000010 0.000028 0.000001 10 C -0.085166 0.000420 -0.000010 14.795661 -1.449496 -3.636839 11 C -0.152807 -0.002689 0.000028 -1.449496 8.740910 0.740089 12 C -0.571143 0.085076 0.000001 -3.636839 0.740089 16.298132 13 C 0.231002 -0.004215 -0.000001 2.624034 -1.426313 -2.627844 14 C -0.006583 0.000081 0.000000 0.143525 -0.368237 -0.181043 15 C -0.038432 0.002038 -0.000016 -2.096131 1.002909 0.733715 16 C 0.100214 0.018325 0.000000 -0.535251 -0.665483 -0.907737 17 C 0.186077 -0.000179 0.000000 -1.168325 -0.321204 -2.184289 18 C -0.034196 -0.001219 -0.003254 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-0.000052 36 H -0.015548 -0.000244 -0.003521 -0.000890 -0.001485 0.000029 37 H 0.565961 -0.000761 0.000397 0.000017 -0.000149 -0.000028 38 H -0.000761 0.448020 -0.025799 -0.000406 0.000084 0.001485 39 H 0.000397 -0.025799 0.680260 0.002414 -0.001476 -0.000048 40 H 0.000017 -0.000406 0.002414 0.671627 0.001927 -0.000247 41 H -0.000149 0.000084 -0.001476 0.001927 0.636507 -0.000099 42 H -0.000028 0.001485 -0.000048 -0.000247 -0.000099 0.637480 43 H -0.001042 -0.000210 0.000055 -0.000003 0.000001 -0.000099 44 H 0.000010 -0.004494 -0.000569 0.000012 0.000118 0.001386 45 H 0.000676 0.000096 -0.000010 0.000000 0.000000 0.000011 46 H 0.000823 -0.008119 0.001180 0.000000 -0.000036 0.000000 47 H -0.000031 -0.000011 0.000000 0.000000 0.000000 0.000000 48 H 0.000010 0.000352 -0.000050 0.000000 0.000001 0.000000 43 44 45 46 47 48 1 S -0.228914 -0.000086 0.033505 -0.009418 -0.001166 0.001535 2 F -0.000115 -0.000094 0.000002 0.000006 0.000000 0.000000 3 F 0.000000 -0.000049 0.000000 0.000000 0.000000 0.000000 4 O -0.000362 0.001700 0.000251 0.005655 -0.000013 -0.000106 5 N -0.000125 0.033536 -0.000091 -0.001305 0.000003 -0.000004 6 N 0.010388 -0.000081 0.001665 0.017132 -0.000060 -0.000186 7 N 0.000033 -0.070832 0.000029 -0.002702 -0.000003 0.000024 8 N 0.000006 -0.031386 -0.000001 -0.000053 0.000000 0.000001 9 N -0.000045 0.000000 0.000321 -0.000087 -0.002899 -0.002700 10 C 0.021232 0.008952 -0.010316 0.020663 0.000535 -0.002102 11 C -0.005997 0.001618 -0.000934 -0.005623 0.000108 0.000500 12 C -0.022601 -0.000794 0.007230 -0.014175 -0.000340 0.001219 13 C 0.008100 0.000595 -0.001547 0.004596 0.000060 -0.000331 14 C -0.005794 0.000260 0.000281 0.001555 -0.000008 0.000174 15 C 0.034311 0.000478 -0.022983 -0.079276 0.002432 0.007896 16 C 0.002118 0.001325 0.000019 -0.001160 0.000002 0.000017 17 C 0.000672 0.001231 -0.000262 0.000588 0.000005 -0.000155 18 C -0.214270 -0.000416 0.029026 -0.002917 -0.002462 -0.001731 19 C -0.000028 0.003144 0.000038 -0.000296 0.000000 0.000009 20 C -0.000003 -0.000689 -0.000011 -0.000202 0.000000 -0.000002 21 C -0.000884 -0.029653 0.000103 -0.001247 -0.000004 0.000024 22 C 0.579026 -0.000015 -0.053113 0.031682 0.009536 -0.003550 23 C 0.000064 -0.001697 -0.000005 -0.000074 0.000000 -0.000003 24 C -0.052100 0.000047 -0.026189 -0.166422 0.028224 0.044700 25 C 0.000076 0.422824 0.000001 0.000649 0.000000 -0.000029 26 C 0.050984 -0.000038 0.383653 0.014859 -0.024478 -0.007888 27 C -0.013550 -0.000093 0.010041 0.383494 -0.008391 -0.027264 28 C -0.035059 0.000007 0.007500 -0.042011 0.366738 0.033751 29 C 0.015193 0.000086 -0.015204 0.153432 0.009454 0.343449 30 C 0.010034 0.000012 -0.004656 0.021029 -0.019912 -0.019985 31 C 0.004634 0.000000 0.003854 0.031018 -0.042120 -0.057339 32 H 0.007414 -0.000065 0.000172 0.000483 -0.000011 -0.000029 33 H -0.004314 -0.003425 -0.000444 -0.005374 0.000026 0.000119 34 H 0.006450 0.003194 -0.001029 0.000146 0.000041 -0.000023 35 H -0.000017 -0.000028 -0.000126 -0.006053 0.000013 0.000311 36 H -0.000030 0.000008 -0.000053 0.000053 0.000001 -0.000023 37 H -0.001042 0.000010 0.000676 0.000823 -0.000031 0.000010 38 H -0.000210 -0.004494 0.000096 -0.008119 -0.000011 0.000352 39 H 0.000055 -0.000569 -0.000010 0.001180 0.000000 -0.000050 40 H -0.000003 0.000012 0.000000 0.000000 0.000000 0.000000 41 H 0.000001 0.000118 0.000000 -0.000036 0.000000 0.000001 42 H -0.000099 0.001386 0.000011 0.000000 0.000000 0.000000 43 H 0.842498 0.000003 -0.035589 0.001333 0.002255 -0.000445 44 H 0.000003 0.644701 -0.000001 0.000092 0.000000 -0.000005 45 H -0.035589 -0.000001 0.682125 -0.003947 -0.013761 0.002046 46 H 0.001333 0.000092 -0.003947 0.699868 0.001693 -0.019097 47 H 0.002255 0.000000 -0.013761 0.001693 0.621313 -0.000951 48 H -0.000445 -0.000005 0.002046 -0.019097 -0.000951 0.617888 Mulliken charges: 1 1 S -0.547120 2 F -0.281956 3 F -0.305853 4 O -0.608097 5 N 0.470120 6 N -0.181403 7 N -0.391659 8 N -0.388161 9 N -0.227206 10 C 0.138325 11 C 0.013398 12 C -0.328865 13 C 0.195422 14 C -0.407063 15 C 1.087664 16 C 0.196193 17 C 0.087699 18 C -0.215528 19 C 0.026704 20 C -0.228812 21 C 0.281106 22 C 0.484557 23 C -0.366762 24 C 0.817270 25 C 0.239250 26 C -0.193659 27 C -0.064860 28 C -0.332976 29 C -0.512442 30 C 0.911954 31 C -0.801673 32 H 0.058815 33 H 0.153975 34 H 0.101928 35 H 0.081150 36 H 0.048797 37 H 0.076196 38 H 0.477509 39 H 0.063744 40 H 0.076651 41 H 0.078472 42 H 0.003962 43 H 0.024718 44 H 0.019169 45 H 0.027627 46 H -0.022432 47 H 0.074181 48 H 0.089973 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.547120 2 F -0.281956 3 F -0.305853 4 O -0.130588 5 N 0.470120 6 N -0.181403 7 N -0.391659 8 N -0.388161 9 N -0.227206 10 C 0.138325 11 C 0.072213 12 C -0.072963 13 C 0.195422 14 C -0.200920 15 C 1.087664 16 C 0.196193 17 C 0.151443 18 C -0.215528 19 C 0.103355 20 C -0.150340 21 C 0.285068 22 C 0.509275 23 C -0.366762 24 C 0.817270 25 C 0.258418 26 C -0.166032 27 C -0.087292 28 C -0.258796 29 C -0.422469 30 C 0.911954 31 C -0.801673 Electronic spatial extent (au): = 17282.8271 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.5250 Y= -3.1763 Z= 4.4878 Tot= 7.1207 Quadrupole moment (field-independent basis, Debye-Ang): XX= -253.8898 YY= -192.7471 ZZ= -170.1986 XY= -5.3999 XZ= 24.7182 YZ= -6.1554 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.2780 YY= 12.8647 ZZ= 35.4133 XY= -5.3999 XZ= 24.7182 YZ= -6.1554 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -548.7877 YYY= 12.2291 ZZZ= -41.8853 XYY= 9.8873 XXY= -146.5027 XXZ= 213.4523 XZZ= -31.2196 YZZ= 14.7151 YYZ= -35.2785 XYZ= 21.8378 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25796.6820 YYYY= -2916.0133 ZZZZ= -1978.4536 XXXY= -694.2998 XXXZ= 1539.4011 YYYX= 374.0803 YYYZ= 89.0028 ZZZX= 49.3997 ZZZY= 178.1764 XXYY= -3952.0742 XXZZ= -3469.1495 YYZZ= -809.7369 XXYZ= 82.2408 YYXZ= 61.6728 ZZXY= -30.8985 N-N= 3.105034444165D+03 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DOUGHNUT CREED AS YOU RAMBLE ON THROUGH LIFE, BROTHER WHATEVER BE YOUR GOAL KEEP YOUR EYE UPON THE DOUGHNUT AND NOT UPON THE HOLE. Job cpu time: 2 days 13 hours 37 minutes 14.5 seconds. File lengths (MBytes): RWF= 2319 Int= 0 D2E= 0 Chk= 361 Scr= 1 Normal termination of Gaussian 09 at Sat Jun 24 08:51:10 2023.