Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_PW6B95D3_opt_chloroform_UV.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_PW6B95D3_opt_chloroform_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-8548.inp" -scrdir="/tmp/" Default is to use a total of 6 processors: 6 via shared-memory 1 via Linda Entering Link 1 = /opt/g16/l1.exe PID= 8550. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, 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 A.03, 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, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 30-Jun-2023 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %mem=5000mb %chk=Ravuconazole_Conformer3D_COMPOUND_CID_467825_PW6B95D3_opt_chloroform_UV.chk ---------------------------------------------------------------------- # PW6B95D3/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent= chloroform) ---------------------------------------------------------------------- 1/38=1,172=1/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=1512,11=9,25=1,30=1,70=2101,72=7,74=-76/1,2,3,8; 4//1; 5/5=2,38=5,53=7/2; 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_PW6B95D3_opt_chloroform_U V ---------------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0.74147 -1.57562 2.60285 F -3.55552 -0.93918 1.73627 F -6.92596 -0.95408 -1.50146 O -0.7822 0.31012 -1.21752 N -2.17765 1.9862 0.80622 N 1.56167 -1.04629 0.23871 N -1.96856 2.72622 -0.30341 N -3.78971 3.45943 0.79981 N 8.65279 0.78544 -1.74376 C -1.50196 -0.18703 -0.11741 C -0.86505 -1.54958 0.27217 C -1.37198 0.81238 1.05155 C -2.96825 -0.39657 -0.48617 C -0.77333 -2.47693 -0.93629 C 0.49003 -1.36883 0.88934 C -3.92912 -0.76514 0.44786 C -3.40811 -0.22463 -1.79577 C 2.65399 -0.93761 1.06753 C -5.26112 -0.9588 0.14237 C -4.73592 -0.40906 -2.1557 C -3.27254 2.42678 1.43956 C 2.39406 -1.18774 2.3876 C -5.63951 -0.7732 -1.17525 C 3.9499 -0.57297 0.48581 C -2.96029 3.59686 -0.25883 C 5.11991 -0.54801 1.25193 C 4.02325 -0.24063 -0.87064 C 6.32964 -0.1983 0.6845 C 5.22852 0.1098 -1.44915 C 6.39053 0.13339 -0.67301 C 7.63863 0.49332 -1.26396 H -1.52161 -1.98919 1.02396 H -0.32788 1.10979 1.1317 H -1.69486 0.37953 1.99334 H -0.09532 -2.05377 -1.67294 H -1.75311 -2.61006 -1.39196 H -0.39629 -3.45184 -0.63265 H -1.01635 1.2488 -1.30721 H -2.67927 0.05468 -2.54172 H -5.97249 -1.23992 0.9032 H -5.0705 -0.27481 -3.17331 H -3.6416 1.97541 2.34527 H 3.06841 -1.16565 3.2261 H -3.08069 4.35517 -1.01405 H 5.09046 -0.80972 2.30013 H 3.11876 -0.26075 -1.45993 H 7.22906 -0.18281 1.28264 H 5.27725 0.36623 -2.49753 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741472 -1.575620 2.602846 2 9 0 -3.555518 -0.939179 1.736272 3 9 0 -6.925963 -0.954080 -1.501462 4 8 0 -0.782203 0.310116 -1.217521 5 7 0 -2.177647 1.986196 0.806216 6 7 0 1.561670 -1.046295 0.238713 7 7 0 -1.968562 2.726216 -0.303413 8 7 0 -3.789705 3.459432 0.799808 9 7 0 8.652793 0.785438 -1.743763 10 6 0 -1.501963 -0.187030 -0.117413 11 6 0 -0.865048 -1.549584 0.272173 12 6 0 -1.371984 0.812379 1.051553 13 6 0 -2.968245 -0.396570 -0.486171 14 6 0 -0.773332 -2.476932 -0.936288 15 6 0 0.490027 -1.368834 0.889344 16 6 0 -3.929120 -0.765137 0.447862 17 6 0 -3.408112 -0.224626 -1.795766 18 6 0 2.653992 -0.937613 1.067527 19 6 0 -5.261123 -0.958798 0.142365 20 6 0 -4.735918 -0.409058 -2.155701 21 6 0 -3.272544 2.426777 1.439560 22 6 0 2.394060 -1.187744 2.387599 23 6 0 -5.639512 -0.773201 -1.175248 24 6 0 3.949904 -0.572972 0.485805 25 6 0 -2.960285 3.596856 -0.258826 26 6 0 5.119908 -0.548007 1.251931 27 6 0 4.023255 -0.240627 -0.870643 28 6 0 6.329635 -0.198298 0.684503 29 6 0 5.228519 0.109800 -1.449146 30 6 0 6.390535 0.133392 -0.673011 31 6 0 7.638626 0.493321 -1.263955 32 1 0 -1.521605 -1.989188 1.023957 33 1 0 -0.327876 1.109786 1.131698 34 1 0 -1.694858 0.379529 1.993336 35 1 0 -0.095321 -2.053771 -1.672939 36 1 0 -1.753112 -2.610061 -1.391956 37 1 0 -0.396291 -3.451841 -0.632652 38 1 0 -1.016347 1.248795 -1.307211 39 1 0 -2.679273 0.054684 -2.541717 40 1 0 -5.972494 -1.239916 0.903196 41 1 0 -5.070497 -0.274807 -3.173313 42 1 0 -3.641598 1.975413 2.345266 43 1 0 3.068411 -1.165649 3.226096 44 1 0 -3.080694 4.355170 -1.014051 45 1 0 5.090461 -0.809718 2.300134 46 1 0 3.118764 -0.260750 -1.459931 47 1 0 7.229063 -0.182805 1.282642 48 1 0 5.277249 0.366226 -2.497526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429462 0.000000 3 F 8.719015 4.673654 0.000000 4 O 4.524687 4.239918 6.278901 0.000000 5 N 4.943245 3.364722 6.042938 2.975234 0.000000 6 N 2.557740 5.332895 8.664677 3.074770 4.847737 7 N 5.856314 4.484848 6.289334 2.842636 1.350045 8 N 7.009583 4.503286 5.883115 4.799258 2.183849 9 N 9.330413 12.811237 15.677445 9.461607 11.191186 10 C 3.789590 2.866874 5.650109 1.405506 2.456125 11 C 2.830834 3.123269 6.343114 2.384226 3.809181 12 C 3.546230 2.881773 6.362778 2.397667 1.444690 13 C 4.969324 2.361899 4.123732 2.411028 2.823629 14 C 3.953791 4.153050 6.363440 2.801215 4.992788 15 C 1.744154 4.155517 7.802877 2.979316 4.287146 16 C 5.207232 1.352727 3.580032 3.719241 3.281144 17 C 6.196129 3.606606 3.604718 2.741480 3.629337 18 C 2.534165 6.245417 9.918443 4.311114 5.653466 19 C 6.516562 2.334526 2.339633 4.849758 4.315265 20 C 7.348907 4.101442 2.349761 4.126652 4.588567 21 C 5.786600 3.390836 5.781633 4.212141 1.339416 22 C 1.711089 5.990283 10.101595 5.032805 5.785773 23 C 7.458876 3.584345 1.339436 4.976828 4.850256 24 C 3.972556 7.617686 11.062502 5.106271 6.648224 25 C 6.974717 4.991025 6.162935 4.057807 2.083522 26 C 4.695920 8.697736 12.363215 6.455190 7.737904 27 C 4.961596 8.044985 10.990556 4.849337 6.798660 28 C 6.066681 9.968519 13.455873 7.379324 8.784115 29 C 6.276374 9.402476 12.201066 6.018518 7.966104 30 C 6.750102 10.289753 13.386487 7.195547 8.890148 31 C 8.173335 11.677426 14.638259 8.422950 10.142657 32 H 2.790241 2.397230 6.054443 3.295108 4.035032 33 H 3.243330 3.870587 7.397826 2.522839 2.072604 34 H 3.182737 2.295023 6.430909 3.338766 2.055169 35 H 4.383057 4.983773 6.920722 2.503432 5.177222 36 H 4.821977 3.978231 5.432555 3.082292 5.112511 37 H 3.909368 4.680383 7.044875 3.826659 5.900493 38 H 5.133789 4.527406 6.309830 0.971589 2.521696 39 H 6.389516 4.478477 4.487105 2.327577 3.897566 40 H 6.933891 2.574147 2.602534 5.817144 4.981774 41 H 8.296693 5.180789 2.588291 4.749392 5.414551 42 H 5.646901 2.978780 5.845195 4.862387 2.124134 43 H 2.443596 6.793180 11.058123 6.062247 6.581115 44 H 7.928756 5.984970 6.573568 4.656922 3.121042 45 H 4.426279 8.665313 12.604262 6.936577 7.929333 46 H 4.887388 7.431152 10.068713 3.949961 6.183539 47 H 6.765479 10.820585 14.446829 8.406793 9.665285 48 H 7.096325 9.881645 12.314777 6.193426 8.313512 6 7 8 9 10 6 N 0.000000 7 N 5.195024 0.000000 8 N 7.018092 2.251947 0.000000 9 N 7.587456 10.892860 12.978280 0.000000 10 C 3.201720 2.956233 4.401334 10.330042 0.000000 11 C 2.478584 4.453258 5.824282 10.005280 1.553702 12 C 3.566750 2.419630 3.593834 10.407241 1.543436 13 C 4.633328 3.283985 4.146962 11.748498 1.526392 14 C 2.979863 5.376045 6.881348 10.007343 2.538722 15 C 1.294516 4.923085 6.452618 8.843353 2.525519 16 C 5.501960 4.074033 4.241496 12.865148 2.558287 17 C 5.432585 3.606507 4.522709 12.103238 2.540017 18 C 1.375468 6.055669 7.805569 6.845281 4.386276 19 C 6.824034 4.961754 4.702984 14.149095 3.846348 20 C 6.767489 4.573748 4.959392 13.448200 3.829149 21 C 6.072387 2.197268 1.320271 12.451554 3.520101 22 C 2.308807 6.449271 7.896599 7.754569 4.738724 23 C 7.343765 5.146056 5.023725 14.388278 4.310675 24 C 2.447192 6.821711 8.732722 5.378979 5.498698 25 C 6.500344 1.320423 1.351861 12.040461 4.057646 26 C 3.733090 7.961535 9.779836 4.820118 6.771601 27 C 2.817654 6.710125 8.804725 4.821594 5.576582 28 C 4.863262 8.853747 10.760731 3.501610 7.872555 29 C 4.198953 7.743146 9.879585 3.502704 6.867387 30 C 5.053795 8.759785 10.810598 2.586404 7.918515 31 C 6.446536 9.909920 11.985979 1.159346 9.237305 32 H 3.318470 4.919016 5.906097 10.903082 2.133280 33 H 3.002747 2.713713 4.197052 9.435353 2.149533 34 H 3.964423 3.294983 3.911355 11.009294 2.193960 35 H 2.723057 5.313465 7.082257 9.197588 2.807672 36 H 4.011512 5.450431 6.766852 10.951531 2.749294 37 H 3.221729 6.383480 7.831532 10.053607 3.485251 38 H 3.781996 2.024129 4.125283 9.690075 1.926924 39 H 5.189272 3.556993 4.898077 11.383605 2.705870 40 H 7.565888 5.763469 5.182579 15.000249 4.704876 41 H 7.498183 5.183094 5.600952 13.838223 4.699007 42 H 6.375130 3.221530 2.147717 13.011082 3.913948 43 H 3.347980 7.278403 8.620441 7.726031 5.746744 44 H 7.231652 2.096505 2.143625 12.286179 4.891619 45 H 4.093628 8.313308 9.966643 5.620306 7.049279 46 H 2.434546 6.011687 8.165361 5.639197 4.812370 47 H 5.827070 9.776210 11.615174 3.481900 8.842567 48 H 4.825738 7.930035 10.131633 3.483991 7.206160 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515545 2.524718 0.000000 14 C 1.526029 3.889661 3.057475 0.000000 15 C 1.499933 2.872471 3.846685 2.481308 0.000000 16 C 3.167769 3.064628 1.389799 3.847741 4.481988 17 C 3.535401 3.650811 1.392152 3.571225 4.869755 18 C 3.659336 4.389899 5.858008 4.258090 2.213695 19 C 4.437494 4.369107 2.443041 4.858857 5.813934 20 C 4.709459 4.805667 2.431492 4.633051 6.124049 21 C 4.792732 2.523680 3.431082 5.994754 5.372741 22 C 3.902274 4.468624 6.135049 4.768920 2.429589 23 C 5.049089 5.067988 2.784303 5.161348 6.495273 24 C 4.917639 5.528269 6.988322 5.287378 3.573092 25 C 5.581919 3.463106 3.999900 6.490964 6.154756 26 C 6.146770 6.635922 8.274186 6.575662 4.716039 27 C 5.187958 5.823424 7.003800 5.292695 4.105375 28 C 7.332084 7.776318 9.373386 7.633563 5.959290 29 C 6.545842 7.093219 8.268656 6.555640 5.487094 30 C 7.507947 7.980717 9.375635 7.629161 6.285987 31 C 8.879506 9.308838 10.672515 8.926971 7.694595 32 H 1.090641 2.805695 2.628628 2.154151 2.109413 33 H 2.845977 1.088593 3.443567 4.164078 2.621308 34 H 2.715228 1.085616 2.893406 4.194196 3.008204 35 H 2.151777 4.155423 3.522560 1.086931 2.716075 36 H 2.163930 4.222451 2.682636 1.088727 3.431712 37 H 2.158014 4.687440 3.996384 1.088486 2.727810 38 H 3.216873 2.425016 2.681648 3.752024 3.734434 39 H 3.712555 3.898037 2.124242 3.552336 4.882934 40 H 5.155588 5.039704 3.415712 5.652008 6.463822 41 H 5.584105 5.719306 3.413945 5.321585 6.972912 42 H 4.942929 2.859631 3.754563 6.230483 5.511263 43 H 4.934082 5.325255 7.128368 5.814112 3.485650 44 H 6.436581 4.442722 4.782294 7.211628 7.009792 45 H 6.334676 6.778890 8.536799 6.902036 4.844268 46 H 4.531229 5.256042 6.165901 4.509332 3.695565 47 H 8.270657 8.661513 10.351787 8.615393 6.853901 48 H 7.004953 7.550319 8.521477 6.865169 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614461 6.742099 0.000000 19 C 1.380241 2.780110 7.969029 0.000000 20 C 2.748864 1.388034 8.079563 2.420571 0.000000 21 C 3.406299 4.185170 6.825054 4.135127 4.807216 22 C 6.627502 7.217572 1.368474 7.980935 8.490260 23 C 2.357964 2.380152 8.592979 1.383376 1.382161 24 C 7.881458 7.711505 1.466544 9.225499 9.080084 25 C 4.523829 4.143242 7.337624 5.119452 4.774762 26 C 9.087276 9.062017 2.503306 10.448239 10.429217 27 C 8.077985 7.488746 2.473292 9.367050 8.854539 28 C 10.277128 10.048689 3.768772 11.628325 11.426182 29 C 9.392897 8.650051 3.749521 10.663367 10.002921 30 C 10.419165 9.869257 4.258906 11.731106 11.237908 31 C 11.761241 11.082811 5.685944 13.057178 12.439407 32 H 2.761578 3.824059 4.306195 3.977801 4.789451 33 H 4.117272 4.454049 3.617665 5.440105 5.704797 34 H 2.947995 4.202087 4.637292 4.235028 5.204270 35 H 4.566880 3.786217 4.039144 5.583888 4.947048 36 H 3.394655 2.931277 5.316832 4.169766 3.784819 37 H 4.568016 4.564955 4.303043 5.521096 5.514578 38 H 3.952271 2.851350 4.887857 4.999286 4.159762 39 H 3.342425 1.079659 6.515751 3.859714 2.143328 40 H 2.146654 3.858920 8.633345 1.078860 3.402396 41 H 3.828325 2.159555 8.836955 3.390856 1.079584 42 H 3.345658 4.694980 7.053566 4.010639 5.209793 43 H 7.539525 8.249241 2.209788 8.884443 9.510190 44 H 5.392083 4.657554 8.076704 5.859166 5.171170 45 H 9.207917 9.452221 2.733507 10.575135 10.796885 46 H 7.318931 6.535610 2.657480 8.560206 7.886832 47 H 11.204509 11.073745 4.641905 12.566111 12.451272 48 H 9.732036 8.733674 4.614225 10.944496 10.048951 21 22 23 24 25 21 C 0.000000 22 C 6.787779 0.000000 23 C 4.762312 8.797955 0.000000 24 C 7.878572 2.532867 9.734274 0.000000 25 C 2.085930 7.652775 5.207253 8.105100 0.000000 26 C 8.906054 3.021465 11.032091 1.398743 9.206074 27 C 8.104367 3.763967 9.682225 1.398494 7.991898 28 C 9.983134 4.400942 12.126404 2.417226 10.079468 29 C 9.272598 4.943520 10.907282 2.417658 8.979584 30 C 10.153702 5.204282 12.074609 2.792577 9.980229 31 C 11.406177 6.607972 13.338699 4.219634 11.089595 32 H 4.768570 4.223063 4.824136 5.677384 5.909249 33 H 3.240419 3.776886 6.089427 4.642010 3.879259 34 H 2.643291 4.396708 5.189317 5.919734 4.126104 35 H 6.313296 4.840970 5.711883 4.818380 6.491327 36 H 5.974604 5.788528 4.304082 6.340356 6.423945 37 H 6.864768 4.694050 5.912773 5.331814 7.509856 38 H 3.744705 5.587416 5.047726 5.585462 3.223569 39 H 4.672190 7.181956 3.363874 7.314768 4.223451 40 H 4.584981 8.497376 2.156068 9.953543 5.815330 41 H 5.640017 9.352904 2.136455 9.738875 5.285547 42 H 1.077141 6.814435 4.892909 8.220874 3.142381 43 H 7.503662 1.076250 9.764925 2.938961 8.436309 44 H 3.126614 8.501062 5.733561 8.715817 1.076988 45 H 9.008626 2.724175 11.278827 2.156086 9.527890 46 H 7.515229 4.023431 8.777873 2.138730 7.299220 47 H 10.822120 5.060443 13.114496 3.397067 10.976556 48 H 9.635636 5.881500 11.055423 3.397676 9.127196 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420710 0.000000 30 C 2.405036 2.404779 1.398775 1.397578 0.000000 31 C 3.709176 3.710024 2.447097 2.447448 1.427058 32 H 6.799902 6.114936 8.060055 7.489070 8.365824 33 H 5.695708 4.976477 6.799524 6.207596 7.024768 34 H 6.917445 6.425246 8.151038 7.736704 8.517251 35 H 6.166101 4.570978 7.090865 5.751034 6.917360 36 H 7.647262 6.265174 8.686719 7.492936 8.623364 37 H 6.512477 5.468174 7.586733 6.707491 7.675710 38 H 6.887041 5.273192 7.747545 6.349473 7.517196 39 H 8.693804 6.914013 9.572508 7.983102 9.260652 40 H 11.119431 10.200984 12.348084 11.524667 12.538536 41 H 11.113135 9.380820 12.035431 10.449421 11.737691 42 H 9.182974 8.602492 10.339663 9.826345 10.637045 43 H 2.913323 4.307048 4.246298 5.305726 5.284605 44 H 9.819658 8.462151 10.591197 9.341065 10.375158 45 H 1.080782 3.393615 2.125947 3.862858 3.379237 46 H 3.382498 1.079708 3.861630 2.142076 3.388079 47 H 2.140759 3.862277 1.080269 3.398597 2.151206 48 H 3.862513 2.141850 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762542 0.000000 33 H 8.341723 3.322685 0.000000 34 H 9.886193 2.565255 1.773227 0.000000 35 H 8.152845 3.051509 4.234166 4.681991 0.000000 36 H 9.892022 2.505138 4.715654 4.516774 1.771068 37 H 8.973446 2.479927 4.891426 4.823016 1.768440 38 H 8.687990 4.021712 2.538029 3.479887 3.448041 39 H 10.405965 4.269852 4.487347 4.652021 3.446326 40 H 13.891121 4.515131 6.118417 4.702040 6.468384 41 H 12.874684 5.757674 6.553066 6.206235 5.492560 42 H 11.935934 4.685967 3.633567 2.541751 6.704952 43 H 6.618127 5.157119 4.593351 5.157131 5.899026 44 H 11.396497 6.843618 4.766001 5.174035 7.100782 45 H 4.570972 6.836607 5.865843 6.895577 6.650211 46 H 4.586522 5.539876 4.524847 5.958688 3.686548 47 H 2.666467 8.938911 7.668175 8.969820 8.116808 48 H 2.667199 8.010820 6.718748 8.293268 5.949860 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929475 4.789100 0.000000 39 H 3.046406 4.599158 2.390655 0.000000 40 H 4.994818 6.192373 5.970174 4.938494 0.000000 41 H 4.430766 6.196507 4.715913 2.495081 4.285202 42 H 6.209652 6.989642 4.556370 5.338340 4.225042 43 H 6.830799 5.667519 6.562443 8.233635 9.334846 44 H 7.100685 8.264436 3.741261 4.581384 6.583565 45 H 7.981682 6.759179 7.385358 9.195623 11.159099 46 H 5.409164 4.819031 4.404678 5.906521 9.444263 47 H 9.681142 8.514750 8.760343 10.623429 13.249248 48 H 7.714049 7.088332 6.465689 7.962742 11.861759 41 42 43 44 45 41 H 0.000000 42 H 6.128618 0.000000 43 H 10.391721 7.460989 0.000000 44 H 5.482556 4.154861 9.288153 0.000000 45 H 11.553779 9.165579 2.252283 10.218985 0.000000 46 H 8.366593 8.073564 4.772864 7.742016 4.281010 47 H 13.082170 11.133658 4.696171 11.496047 2.449883 48 H 10.389584 10.275600 6.323405 9.379104 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 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): 0.2896744 0.0622123 0.0604053 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 3116.2951687881 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2553447338 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: York/Karplus (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.11D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 6.89D-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= 7409 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 7409 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3458 796. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3644 236. Error on total polarization charges = 0.01772 SCF Done: E(RPW6B95D3) = -1797.96919198 A.U. after 15 cycles NFock= 15 Conv=0.65D-08 -V/T= 2.0028 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 GSVD: LWork= -1505 too small for GESVD, short by 6650 words or 6650 for optimal perf. 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 0.15979356D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 4.7113, EpsInf= 2.0906) Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3458 796. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3644 236. 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 3 New state 3 was old state 2 New state 4 was old state 9 New state 5 was old state 7 New state 6 was old state 4 New state 7 was old state 5 New state 8 was old state 15 New state 9 was old state 10 New state 10 was old state 8 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 3 was old state 5 New state 4 was old state 3 New state 5 was old state 4 New state 6 was old state 7 New state 7 was old state 8 New state 8 was old state 6 New state 10 was old state 12 Iteration 3 Dimension 80 NMult 60 NNew 20 Iteration 4 Dimension 100 NMult 80 NNew 20 Iteration 5 Dimension 120 NMult 100 NNew 20 Iteration 6 Dimension 132 NMult 120 NNew 12 Iteration 7 Dimension 136 NMult 132 NNew 4 Iteration 8 Dimension 140 NMult 136 NNew 4 Convergence on energies, max DE= 9.75D-06. *********************************************************************** 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 -2.3489 -0.6256 1.2256 7.4109 0.7522 2 -0.7174 -0.0172 -0.2319 0.5687 0.0645 3 -0.9167 -0.0626 -0.0053 0.8442 0.1027 4 0.3743 0.0891 -0.0967 0.1574 0.0194 5 0.7832 0.1281 -0.1470 0.6514 0.0820 6 0.1682 -0.0566 0.3129 0.1294 0.0167 7 0.1134 0.1351 -0.2671 0.1024 0.0135 8 0.7471 0.1796 -0.4515 0.7943 0.1049 9 0.3459 -0.2189 0.6995 0.6569 0.0881 10 0.0533 0.0180 -0.4177 0.1777 0.0240 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.3615 0.0961 -0.1886 0.1755 0.7682 2 0.1229 0.0028 0.0402 0.0167 0.0656 3 0.1694 0.0114 0.0026 0.0288 0.1054 4 -0.0699 -0.0172 0.0183 0.0055 0.0199 5 -0.1496 -0.0239 0.0280 0.0237 0.0838 6 -0.0333 0.0111 -0.0629 0.0052 0.0179 7 -0.0234 -0.0245 0.0535 0.0040 0.0135 8 -0.1493 -0.0370 0.0901 0.0318 0.1070 9 -0.0710 0.0454 -0.1418 0.0272 0.0901 10 -0.0106 -0.0037 0.0864 0.0076 0.0250 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.1617 1.6663 1.1496 2 -0.1906 0.5183 0.3656 3 -0.2664 1.1154 0.6013 4 0.2191 -0.0783 -0.2126 5 -0.2121 -0.5729 -0.4184 6 0.0253 -0.0507 0.0255 7 0.2885 -0.7591 -0.4677 8 0.0847 -1.4458 -0.5735 9 0.1508 1.5369 0.1334 10 -0.0511 -1.0601 -0.3103 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 5.5560 -0.2913 -0.5671 0.5632 -1.2936 0.3092 2 0.8507 -0.0609 0.1984 -0.0052 -0.0218 -0.1451 3 0.1772 -0.1113 0.5114 0.1061 -0.9153 -0.2761 4 -0.9138 0.0517 0.0813 -0.0766 0.1365 -0.1107 5 -1.6411 0.0560 -0.0077 -0.1438 0.4467 0.0836 6 0.6944 -0.0858 0.1457 0.0425 0.3938 0.0511 7 -0.2588 0.1264 -0.0441 -0.1417 0.6132 -0.0606 8 -1.6870 0.1005 -0.0141 -0.3245 1.0745 -0.0372 9 -0.4005 -0.0459 -0.0733 0.1631 -1.1044 0.1116 10 -0.1700 0.0295 0.0698 -0.2199 0.5444 -0.1128 <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 -89.4728 138.5293 -40.7011 2.7851 89.88 2 33.3436 -54.7432 -8.6912 -10.0303 94.85 3 48.4124 -175.5765 7.5879 -39.8587 98.07 4 -3.0852 -19.2424 -45.9358 -22.7544 139.76 5 16.1977 21.6106 88.4927 42.1003 72.81 6 -16.8377 -2.6870 8.5474 -3.6591 132.24 7 1.7856 -40.8286 -8.2160 -15.7530 102.83 8 21.8134 -52.7085 -7.9801 -12.9584 92.25 9 136.6578 -25.3149 29.5812 46.9747 80.98 10 -69.6391 -10.5838 2.1416 -26.0271 103.44 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) 1 268.5790 737.1049 -996.4025 3.0938 2 -96.6815 6.2997 59.9394 -10.1475 3 -172.6864 49.3470 2.2500 -40.3631 4 -58.0005 4.9336 -14.5379 -22.5350 5 117.4721 51.9130 -43.5057 41.9598 6 -3.0031 -2.0281 -5.6330 -3.5547 7 -23.1410 72.5207 -88.3370 -12.9858 8 -44.7274 183.6666 -183.1192 -14.7267 9 -36.8870 237.9332 -65.9834 45.0209 10 1.9264 13.5238 -91.6514 -25.4004 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.8491 -0.0601 -0.2311 1.1403 0.7602 2 -0.0881 -0.0000 -0.0093 0.0975 0.0650 3 -0.1553 -0.0007 -0.0000 0.1560 0.1040 4 -0.0262 -0.0015 -0.0018 0.0295 0.0196 5 -0.1171 -0.0031 -0.0041 0.1243 0.0829 6 -0.0056 -0.0006 -0.0197 0.0259 0.0173 7 -0.0026 -0.0033 -0.0143 0.0202 0.0135 8 -0.1116 -0.0066 -0.0407 0.1589 0.1059 9 -0.0245 -0.0099 -0.0992 0.1337 0.0891 10 -0.0006 -0.0001 -0.0361 0.0367 0.0245 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.1432 eV 299.25 nm f=0.7522 =0.000 113 -> 114 0.69980 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1797.81693387 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 4.6266 eV 267.98 nm f=0.0645 =0.000 110 -> 114 -0.38052 113 -> 115 0.54514 113 -> 117 -0.17164 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.9654 eV 249.69 nm f=0.1027 =0.000 110 -> 114 0.38343 112 -> 114 -0.10028 113 -> 115 0.40682 113 -> 117 0.28041 113 -> 118 -0.20758 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 5.0365 eV 246.17 nm f=0.0194 =0.000 107 -> 114 0.12564 108 -> 114 0.35148 108 -> 115 -0.10882 109 -> 114 0.20156 112 -> 114 0.49657 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 5.1361 eV 241.40 nm f=0.0820 =0.000 108 -> 114 -0.34514 108 -> 115 0.11447 109 -> 114 -0.32563 111 -> 114 0.12285 112 -> 114 0.44704 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.2728 eV 235.14 nm f=0.0167 =0.000 111 -> 115 0.12465 111 -> 117 0.20403 111 -> 118 0.18808 112 -> 116 0.48618 113 -> 116 0.33901 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.3639 eV 231.14 nm f=0.0135 =0.000 110 -> 114 -0.12938 113 -> 117 0.15578 113 -> 119 0.29021 113 -> 120 0.12117 113 -> 121 0.47343 113 -> 122 0.14567 113 -> 123 -0.19914 113 -> 126 0.10040 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.3905 eV 230.00 nm f=0.1049 =0.000 107 -> 114 0.30100 108 -> 114 0.11430 109 -> 114 -0.10539 110 -> 114 -0.16995 111 -> 114 0.45813 112 -> 114 -0.16532 113 -> 117 0.16774 113 -> 118 -0.11054 113 -> 119 -0.10930 113 -> 121 -0.16311 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.4753 eV 226.44 nm f=0.0881 =0.000 110 -> 114 0.28710 111 -> 114 0.31912 112 -> 116 -0.11741 113 -> 116 0.37457 113 -> 117 -0.31271 113 -> 119 0.13570 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.5184 eV 224.67 nm f=0.0240 =0.000 107 -> 114 0.14818 110 -> 114 -0.17501 111 -> 114 -0.30116 112 -> 116 -0.21917 113 -> 116 0.42543 113 -> 117 0.14256 113 -> 118 -0.23535 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.27362 -24.90630 -24.89857 -19.30391 -14.56580 Alpha occ. eigenvalues -- -14.50459 -14.47299 -14.46898 -14.46830 -10.40540 Alpha occ. eigenvalues -- -10.40149 -10.39019 -10.37510 -10.37448 -10.35616 Alpha occ. eigenvalues -- -10.35615 -10.34955 -10.34747 -10.34413 -10.33861 Alpha occ. eigenvalues -- -10.33372 -10.33033 -10.32616 -10.32525 -10.32403 Alpha occ. eigenvalues -- -10.32145 -10.32049 -10.31802 -10.31448 -10.31299 Alpha occ. eigenvalues -- -10.28722 -8.08741 -6.02304 -6.01972 -6.01729 Alpha occ. eigenvalues -- -1.29166 -1.28661 -1.13563 -1.08292 -1.01386 Alpha occ. eigenvalues -- -0.95457 -0.95023 -0.91923 -0.91501 -0.89174 Alpha occ. eigenvalues -- -0.86210 -0.84069 -0.83354 -0.80835 -0.80206 Alpha occ. eigenvalues -- -0.79893 -0.78007 -0.76110 -0.70665 -0.68946 Alpha occ. eigenvalues -- -0.67554 -0.67158 -0.67056 -0.65923 -0.63899 Alpha occ. eigenvalues -- -0.63303 -0.61854 -0.60592 -0.58982 -0.57938 Alpha occ. eigenvalues -- -0.57491 -0.56794 -0.55755 -0.54734 -0.53157 Alpha occ. eigenvalues -- -0.52987 -0.52209 -0.51143 -0.50782 -0.50403 Alpha occ. eigenvalues -- -0.49366 -0.48887 -0.48064 -0.47958 -0.46957 Alpha occ. eigenvalues -- -0.46686 -0.46441 -0.46088 -0.45839 -0.45151 Alpha occ. eigenvalues -- -0.44200 -0.43104 -0.42942 -0.42518 -0.42017 Alpha occ. eigenvalues -- -0.40801 -0.40286 -0.39855 -0.39477 -0.39178 Alpha occ. eigenvalues -- -0.39104 -0.38834 -0.38363 -0.37931 -0.37451 Alpha occ. eigenvalues -- -0.36127 -0.35736 -0.33206 -0.32304 -0.32035 Alpha occ. eigenvalues -- -0.31918 -0.30726 -0.30322 -0.29952 -0.29437 Alpha occ. eigenvalues -- -0.28909 -0.27693 -0.25070 Alpha virt. eigenvalues -- -0.07072 -0.03846 -0.02890 -0.02231 -0.01614 Alpha virt. eigenvalues -- -0.01236 -0.00780 -0.00669 0.00302 0.00450 Alpha virt. eigenvalues -- 0.00872 0.01064 0.01585 0.02194 0.02390 Alpha virt. eigenvalues -- 0.02650 0.02716 0.02789 0.02833 0.03202 Alpha virt. eigenvalues -- 0.03320 0.03548 0.04332 0.04629 0.04824 Alpha virt. eigenvalues -- 0.05058 0.05387 0.05497 0.05617 0.06358 Alpha virt. eigenvalues -- 0.06607 0.06827 0.07094 0.07421 0.07749 Alpha virt. eigenvalues -- 0.08139 0.08338 0.08577 0.09106 0.09411 Alpha virt. eigenvalues -- 0.09575 0.09715 0.09950 0.10237 0.10601 Alpha virt. eigenvalues -- 0.10903 0.11068 0.11253 0.11468 0.11648 Alpha virt. eigenvalues -- 0.11855 0.11958 0.12138 0.12322 0.12501 Alpha virt. eigenvalues -- 0.12668 0.12933 0.13012 0.13133 0.13334 Alpha virt. eigenvalues -- 0.13486 0.13578 0.13802 0.13978 0.14293 Alpha virt. eigenvalues -- 0.14430 0.14607 0.14764 0.14977 0.15063 Alpha virt. eigenvalues -- 0.15309 0.15650 0.15795 0.16327 0.16488 Alpha virt. eigenvalues -- 0.16568 0.16786 0.16899 0.17081 0.17219 Alpha virt. eigenvalues -- 0.17351 0.17631 0.17823 0.18085 0.18153 Alpha virt. eigenvalues -- 0.18371 0.18837 0.18984 0.19214 0.19320 Alpha virt. eigenvalues -- 0.19554 0.19680 0.19930 0.20181 0.20577 Alpha virt. eigenvalues -- 0.20669 0.20889 0.21267 0.21392 0.21562 Alpha virt. eigenvalues -- 0.21968 0.22182 0.22502 0.22937 0.23087 Alpha virt. eigenvalues -- 0.23284 0.23518 0.23609 0.24041 0.24192 Alpha virt. eigenvalues -- 0.24388 0.24487 0.24815 0.25056 0.25239 Alpha virt. eigenvalues -- 0.25273 0.25868 0.26083 0.26208 0.26273 Alpha virt. eigenvalues -- 0.26525 0.26793 0.26972 0.27103 0.27282 Alpha virt. eigenvalues -- 0.27531 0.27560 0.27939 0.28140 0.28352 Alpha virt. eigenvalues -- 0.28547 0.28698 0.28995 0.29121 0.29232 Alpha virt. eigenvalues -- 0.29498 0.29908 0.30111 0.30333 0.30596 Alpha virt. eigenvalues -- 0.30621 0.30822 0.31076 0.31420 0.31864 Alpha virt. eigenvalues -- 0.32008 0.32205 0.32705 0.32779 0.33046 Alpha virt. eigenvalues -- 0.33402 0.33562 0.34240 0.34460 0.34714 Alpha virt. eigenvalues -- 0.34813 0.35347 0.35426 0.35738 0.36028 Alpha virt. eigenvalues -- 0.36137 0.36528 0.36774 0.37210 0.37467 Alpha virt. eigenvalues -- 0.37696 0.37839 0.38352 0.38630 0.38935 Alpha virt. eigenvalues -- 0.39285 0.39718 0.39872 0.40029 0.40428 Alpha virt. eigenvalues -- 0.40701 0.40937 0.41216 0.41467 0.41546 Alpha virt. eigenvalues -- 0.41876 0.42070 0.42757 0.42957 0.43250 Alpha virt. eigenvalues -- 0.43642 0.44041 0.44369 0.44558 0.45235 Alpha virt. eigenvalues -- 0.45357 0.45857 0.46380 0.46632 0.46743 Alpha virt. eigenvalues -- 0.46754 0.46921 0.47451 0.48012 0.48162 Alpha virt. eigenvalues -- 0.48356 0.48465 0.49109 0.49659 0.49922 Alpha virt. eigenvalues -- 0.50491 0.50724 0.51006 0.51268 0.51557 Alpha virt. eigenvalues -- 0.52053 0.52635 0.52731 0.53492 0.53625 Alpha virt. eigenvalues -- 0.54039 0.54167 0.54705 0.54901 0.55135 Alpha virt. eigenvalues -- 0.55916 0.56094 0.56490 0.56761 0.57311 Alpha virt. eigenvalues -- 0.57379 0.57850 0.58008 0.58537 0.58947 Alpha virt. eigenvalues -- 0.59085 0.59472 0.59734 0.59898 0.60389 Alpha virt. eigenvalues -- 0.60468 0.61044 0.61388 0.61741 0.61960 Alpha virt. eigenvalues -- 0.62463 0.62767 0.62845 0.63123 0.63525 Alpha virt. eigenvalues -- 0.63911 0.64068 0.64523 0.64742 0.64903 Alpha virt. eigenvalues -- 0.65606 0.66203 0.66333 0.66532 0.66989 Alpha virt. eigenvalues -- 0.67186 0.67888 0.68198 0.68349 0.68851 Alpha virt. eigenvalues -- 0.69162 0.69527 0.69635 0.69997 0.70426 Alpha virt. eigenvalues -- 0.70608 0.70728 0.71232 0.71934 0.72087 Alpha virt. eigenvalues -- 0.72357 0.72579 0.72821 0.73209 0.73734 Alpha virt. eigenvalues -- 0.74210 0.74253 0.74464 0.74883 0.75135 Alpha virt. eigenvalues -- 0.75388 0.75727 0.76229 0.76512 0.76673 Alpha virt. eigenvalues -- 0.76934 0.77295 0.77385 0.77699 0.77906 Alpha virt. eigenvalues -- 0.78538 0.78721 0.79270 0.79338 0.79506 Alpha virt. eigenvalues -- 0.80405 0.80512 0.80991 0.81520 0.81706 Alpha virt. eigenvalues -- 0.81960 0.82331 0.82550 0.83178 0.83444 Alpha virt. eigenvalues -- 0.84025 0.84169 0.84403 0.84826 0.85110 Alpha virt. eigenvalues -- 0.85332 0.85820 0.85994 0.86482 0.86761 Alpha virt. eigenvalues -- 0.87115 0.87942 0.88155 0.88249 0.88703 Alpha virt. eigenvalues -- 0.89338 0.89448 0.89855 0.90024 0.90446 Alpha virt. eigenvalues -- 0.90767 0.91172 0.91238 0.91437 0.91667 Alpha virt. eigenvalues -- 0.91950 0.92333 0.92757 0.93023 0.93102 Alpha virt. eigenvalues -- 0.93727 0.94028 0.94409 0.94478 0.94880 Alpha virt. eigenvalues -- 0.95222 0.95536 0.96056 0.96272 0.96465 Alpha virt. eigenvalues -- 0.96867 0.97371 0.97688 0.98173 0.98215 Alpha virt. eigenvalues -- 0.98610 0.99194 0.99523 1.00269 1.00692 Alpha virt. eigenvalues -- 1.00961 1.01402 1.01827 1.02138 1.02638 Alpha virt. eigenvalues -- 1.03287 1.03687 1.04419 1.04660 1.05043 Alpha virt. eigenvalues -- 1.05359 1.05662 1.06207 1.06459 1.06926 Alpha virt. eigenvalues -- 1.07429 1.07708 1.08155 1.08711 1.09129 Alpha virt. eigenvalues -- 1.09878 1.10384 1.10884 1.11441 1.11590 Alpha virt. eigenvalues -- 1.11812 1.12919 1.12986 1.13177 1.13886 Alpha virt. eigenvalues -- 1.14776 1.15319 1.15608 1.15995 1.16427 Alpha virt. eigenvalues -- 1.16788 1.17654 1.18435 1.18949 1.19322 Alpha virt. eigenvalues -- 1.19510 1.20766 1.20831 1.20951 1.21392 Alpha virt. eigenvalues -- 1.21545 1.22351 1.22809 1.23684 1.23836 Alpha virt. eigenvalues -- 1.24056 1.24932 1.25345 1.25604 1.26537 Alpha virt. eigenvalues -- 1.27335 1.27848 1.28074 1.28513 1.28867 Alpha virt. eigenvalues -- 1.29299 1.30033 1.30201 1.30575 1.31589 Alpha virt. eigenvalues -- 1.31856 1.32103 1.33047 1.33958 1.34315 Alpha virt. eigenvalues -- 1.34630 1.34835 1.35796 1.36266 1.36988 Alpha virt. eigenvalues -- 1.37112 1.38135 1.38377 1.39019 1.40036 Alpha virt. eigenvalues -- 1.40136 1.41662 1.42541 1.42781 1.43620 Alpha virt. eigenvalues -- 1.43778 1.44106 1.44490 1.44804 1.44968 Alpha virt. eigenvalues -- 1.45254 1.46037 1.46346 1.47058 1.47446 Alpha virt. eigenvalues -- 1.47769 1.48261 1.49106 1.50243 1.51100 Alpha virt. eigenvalues -- 1.51514 1.52102 1.53081 1.53574 1.53939 Alpha virt. eigenvalues -- 1.54344 1.55263 1.55941 1.56171 1.56934 Alpha virt. eigenvalues -- 1.57365 1.58087 1.59396 1.60020 1.60925 Alpha virt. eigenvalues -- 1.61328 1.61982 1.62543 1.62870 1.63956 Alpha virt. eigenvalues -- 1.64615 1.65644 1.66265 1.66697 1.67398 Alpha virt. eigenvalues -- 1.68544 1.68863 1.69916 1.71548 1.71791 Alpha virt. eigenvalues -- 1.73152 1.73587 1.74732 1.74781 1.75312 Alpha virt. eigenvalues -- 1.76457 1.76982 1.78137 1.78311 1.79473 Alpha virt. eigenvalues -- 1.80110 1.80387 1.81039 1.81697 1.82096 Alpha virt. eigenvalues -- 1.84426 1.84750 1.85489 1.86839 1.87441 Alpha virt. eigenvalues -- 1.88781 1.89562 1.90002 1.90804 1.91884 Alpha virt. eigenvalues -- 1.92171 1.93470 1.93832 1.94659 1.96494 Alpha virt. eigenvalues -- 1.96943 1.97420 1.98651 1.99378 1.99422 Alpha virt. eigenvalues -- 2.00357 2.00850 2.02094 2.02406 2.03945 Alpha virt. eigenvalues -- 2.04493 2.04973 2.05682 2.06140 2.07940 Alpha virt. eigenvalues -- 2.08668 2.09784 2.10331 2.10810 2.12381 Alpha virt. eigenvalues -- 2.12890 2.13137 2.13934 2.15259 2.16634 Alpha virt. eigenvalues -- 2.18015 2.18757 2.19704 2.20076 2.21192 Alpha virt. eigenvalues -- 2.24101 2.24790 2.25865 2.26501 2.28237 Alpha virt. eigenvalues -- 2.28918 2.29557 2.30865 2.31199 2.32095 Alpha virt. eigenvalues -- 2.32860 2.33810 2.34616 2.35992 2.37009 Alpha virt. eigenvalues -- 2.38779 2.39669 2.40804 2.41935 2.42592 Alpha virt. eigenvalues -- 2.43549 2.45266 2.46984 2.47125 2.48037 Alpha virt. eigenvalues -- 2.48745 2.50393 2.51127 2.51544 2.53700 Alpha virt. eigenvalues -- 2.53899 2.54931 2.56692 2.57228 2.57758 Alpha virt. eigenvalues -- 2.58578 2.58872 2.60408 2.62970 2.63419 Alpha virt. eigenvalues -- 2.65066 2.65748 2.66918 2.67098 2.68522 Alpha virt. eigenvalues -- 2.71280 2.72612 2.74344 2.76461 2.77396 Alpha virt. eigenvalues -- 2.78826 2.79004 2.80535 2.81205 2.83794 Alpha virt. eigenvalues -- 2.84538 2.85474 2.87584 2.88042 2.88910 Alpha virt. eigenvalues -- 2.89837 2.90476 2.90659 2.91222 2.91550 Alpha virt. eigenvalues -- 2.91868 2.93994 2.94681 2.95380 2.95739 Alpha virt. eigenvalues -- 2.95945 2.96752 2.98583 2.99255 3.00165 Alpha virt. eigenvalues -- 3.00784 3.02317 3.02785 3.03545 3.04311 Alpha virt. eigenvalues -- 3.06466 3.06853 3.09285 3.09933 3.10512 Alpha virt. eigenvalues -- 3.12448 3.12735 3.13527 3.13590 3.14907 Alpha virt. eigenvalues -- 3.15293 3.15848 3.16545 3.18299 3.19005 Alpha virt. eigenvalues -- 3.19555 3.19867 3.21338 3.21705 3.22376 Alpha virt. eigenvalues -- 3.23177 3.24145 3.25022 3.25572 3.26330 Alpha virt. eigenvalues -- 3.26800 3.27561 3.30191 3.30430 3.31362 Alpha virt. eigenvalues -- 3.31989 3.32246 3.33425 3.33484 3.33788 Alpha virt. eigenvalues -- 3.35023 3.35850 3.36361 3.37005 3.38033 Alpha virt. eigenvalues -- 3.38724 3.39362 3.39599 3.39856 3.40117 Alpha virt. eigenvalues -- 3.41001 3.42125 3.42485 3.42868 3.43322 Alpha virt. eigenvalues -- 3.44001 3.44084 3.44814 3.45420 3.45607 Alpha virt. eigenvalues -- 3.47084 3.47300 3.47941 3.48242 3.48869 Alpha virt. eigenvalues -- 3.49038 3.49410 3.50464 3.51006 3.51824 Alpha virt. eigenvalues -- 3.52448 3.53389 3.54542 3.54783 3.56060 Alpha virt. eigenvalues -- 3.56525 3.56995 3.58105 3.58243 3.58293 Alpha virt. eigenvalues -- 3.58826 3.59045 3.59200 3.60499 3.61129 Alpha virt. eigenvalues -- 3.61674 3.62256 3.63202 3.64008 3.64173 Alpha virt. eigenvalues -- 3.64473 3.64859 3.65651 3.65913 3.66384 Alpha virt. eigenvalues -- 3.66977 3.67210 3.68165 3.68563 3.68919 Alpha virt. eigenvalues -- 3.69472 3.70321 3.71609 3.71905 3.72254 Alpha virt. eigenvalues -- 3.73714 3.74463 3.75117 3.75190 3.75785 Alpha virt. eigenvalues -- 3.76670 3.77258 3.77947 3.78410 3.80129 Alpha virt. eigenvalues -- 3.81273 3.81985 3.82882 3.83507 3.84180 Alpha virt. eigenvalues -- 3.84501 3.85651 3.86017 3.87178 3.87822 Alpha virt. eigenvalues -- 3.88806 3.89142 3.90369 3.91433 3.91758 Alpha virt. eigenvalues -- 3.93230 3.94510 3.95827 3.97436 3.97965 Alpha virt. eigenvalues -- 3.99094 3.99488 4.00103 4.02105 4.02930 Alpha virt. eigenvalues -- 4.03665 4.04305 4.06211 4.06524 4.07128 Alpha virt. eigenvalues -- 4.08693 4.09205 4.09788 4.11233 4.11604 Alpha virt. eigenvalues -- 4.12644 4.12828 4.14476 4.15310 4.16266 Alpha virt. eigenvalues -- 4.17660 4.19910 4.20875 4.21225 4.23618 Alpha virt. eigenvalues -- 4.24234 4.25121 4.26876 4.30279 4.32323 Alpha virt. eigenvalues -- 4.37654 4.38507 4.39818 4.42325 4.50939 Alpha virt. eigenvalues -- 4.52322 4.52780 4.55609 4.56576 4.56888 Alpha virt. eigenvalues -- 4.65776 4.67274 4.68684 4.76198 4.78755 Alpha virt. eigenvalues -- 4.80439 4.81321 4.82160 4.84117 4.86744 Alpha virt. eigenvalues -- 4.87626 4.94597 5.00182 5.01931 5.02312 Alpha virt. eigenvalues -- 5.03364 5.06498 5.07570 5.07886 5.10124 Alpha virt. eigenvalues -- 5.10660 5.12606 5.14214 5.17670 5.17829 Alpha virt. eigenvalues -- 5.21673 5.23959 5.26132 5.28362 5.29023 Alpha virt. eigenvalues -- 5.33240 5.34849 5.38958 5.42320 5.45275 Alpha virt. eigenvalues -- 5.53281 5.54042 5.58744 5.65787 5.68573 Alpha virt. eigenvalues -- 5.74023 5.78484 5.94040 5.95362 6.38462 Alpha virt. eigenvalues -- 6.49959 6.53597 6.66285 6.78887 6.89656 Alpha virt. eigenvalues -- 7.00097 7.08101 7.18790 7.25507 7.47462 Alpha virt. eigenvalues -- 8.20027 8.21710 8.23569 8.24669 8.26485 Alpha virt. eigenvalues -- 8.26723 8.28722 8.31226 8.31368 8.35029 Alpha virt. eigenvalues -- 8.36389 8.38571 8.39157 8.39771 8.40816 Alpha virt. eigenvalues -- 8.44197 8.45416 8.47230 8.47884 8.48053 Alpha virt. eigenvalues -- 8.49724 8.50147 8.50497 8.51418 8.52808 Alpha virt. eigenvalues -- 8.52925 8.53122 8.55078 8.56046 8.56380 Alpha virt. eigenvalues -- 8.58385 8.61736 8.62727 8.66126 8.67000 Alpha virt. eigenvalues -- 8.67470 8.69556 8.70698 8.71750 8.72352 Alpha virt. eigenvalues -- 8.73026 8.74316 8.75101 8.75984 8.76046 Alpha virt. eigenvalues -- 8.79060 8.80725 8.84002 8.86434 8.89828 Alpha virt. eigenvalues -- 8.91555 8.93530 9.08223 9.17685 9.17957 Alpha virt. eigenvalues -- 9.21732 9.26613 9.27421 9.52243 9.57101 Alpha virt. eigenvalues -- 9.76295 9.79094 17.43861 17.85546 17.94405 Alpha virt. eigenvalues -- 23.76710 23.79387 23.93315 24.00444 24.04455 Alpha virt. eigenvalues -- 24.07029 24.08020 24.08950 24.10164 24.12169 Alpha virt. eigenvalues -- 24.13328 24.13361 24.15351 24.17651 24.21337 Alpha virt. eigenvalues -- 24.22838 24.23926 24.25652 24.26834 24.31169 Alpha virt. eigenvalues -- 24.31332 24.35269 35.67746 35.69637 35.80514 Alpha virt. eigenvalues -- 35.84195 35.94418 50.24538 66.94336 67.00342 Alpha virt. eigenvalues -- 189.57523 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.218917 -0.003375 0.000025 -0.010400 -0.054436 -0.205377 2 F -0.003375 9.264869 -0.001370 -0.001703 -0.030193 -0.000255 3 F 0.000025 -0.001370 9.368812 0.000034 0.000265 -0.000002 4 O -0.010400 -0.001703 0.000034 8.360827 0.003048 0.008574 5 N -0.054436 -0.030193 0.000265 0.003048 6.837104 -0.006508 6 N -0.205377 -0.000255 -0.000002 0.008574 -0.006508 7.021464 7 N -0.014020 -0.003923 0.000026 0.013495 0.147713 0.001147 8 N -0.000688 0.002354 0.000176 -0.002603 0.057171 -0.000351 9 N 0.000063 -0.000000 0.000000 -0.000000 0.000000 0.000017 10 C -0.512463 -0.115947 -0.000334 0.352334 -0.115634 -0.087432 11 C 0.363603 -0.107521 0.000488 -0.184191 -0.014817 -0.238207 12 C 0.878533 0.165005 0.002019 -0.033512 -0.988289 -0.001803 13 C -0.217993 -0.058297 0.006921 -0.132628 -0.032833 0.038461 14 C -0.121122 0.018788 -0.000861 0.093875 -0.034916 0.008908 15 C -1.907931 0.027711 -0.000010 0.015001 -0.051701 0.256158 16 C -0.158330 0.195292 -0.014387 0.038902 0.237003 0.027556 17 C -0.043676 -0.021788 -0.078742 -0.148153 0.294125 0.016456 18 C 2.603773 0.003509 -0.000003 -0.070747 -0.006559 0.033934 19 C -0.029478 -0.006325 -0.151667 0.024947 0.146429 0.003277 20 C 0.018342 -0.007842 -0.124713 0.056463 -0.046031 -0.000131 21 C 0.014706 -0.035945 -0.002709 -0.023777 0.238673 0.004199 22 C -2.897439 -0.004362 -0.000001 0.025011 -0.005651 0.212358 23 C -0.013625 0.033970 0.344981 0.012309 0.047730 0.000053 24 C 0.331833 0.000166 -0.000000 -0.019780 0.002032 -0.206249 25 C -0.002206 0.000943 -0.000063 0.016017 -0.176058 0.001228 26 C -0.305913 0.000016 -0.000000 -0.002436 -0.000945 0.021723 27 C 0.257436 -0.000022 0.000000 0.005951 0.002806 0.088194 28 C 0.030851 0.000002 0.000000 -0.000665 -0.000013 -0.004131 29 C -0.010389 -0.000007 0.000000 0.007878 0.001024 0.042833 30 C -0.054824 0.000000 -0.000000 0.000647 0.000193 0.024750 31 C -0.014350 -0.000000 -0.000000 0.000118 0.000014 0.001508 32 H -0.178218 0.028753 -0.000096 -0.010159 -0.032138 0.013716 33 H -0.069650 0.004517 -0.000021 0.015944 0.051205 -0.032345 34 H -0.099603 -0.053525 -0.000138 0.017122 0.111392 0.011559 35 H 0.016815 -0.000387 0.000063 -0.020985 -0.001709 -0.018464 36 H -0.017968 -0.000070 -0.000876 0.010605 0.010615 0.004179 37 H -0.000596 -0.000586 -0.000021 0.003985 -0.001852 0.011582 38 H 0.004850 -0.001038 0.000102 0.094298 -0.015778 -0.007430 39 H -0.003947 -0.000925 -0.004945 0.016304 0.000854 0.004738 40 H 0.001189 -0.019505 -0.014824 -0.000147 -0.001309 0.000025 41 H 0.000265 0.000549 -0.013851 -0.000125 -0.003966 -0.000014 42 H 0.001103 0.006671 -0.000082 -0.000705 -0.041132 0.000117 43 H -0.225064 -0.000100 0.000000 -0.000205 -0.000894 0.013921 44 H -0.000051 -0.000132 -0.000076 0.000577 0.043952 -0.000009 45 H 0.015246 0.000002 -0.000000 0.000196 -0.000056 0.005159 46 H -0.008909 0.000011 0.000000 0.004442 -0.000914 0.005315 47 H 0.000325 -0.000000 0.000000 -0.000007 0.000002 -0.000398 48 H 0.001511 -0.000000 0.000000 -0.000113 -0.000001 -0.000409 7 8 9 10 11 12 1 S -0.014020 -0.000688 0.000063 -0.512463 0.363603 0.878533 2 F -0.003923 0.002354 -0.000000 -0.115947 -0.107521 0.165005 3 F 0.000026 0.000176 0.000000 -0.000334 0.000488 0.002019 4 O 0.013495 -0.002603 -0.000000 0.352334 -0.184191 -0.033512 5 N 0.147713 0.057171 0.000000 -0.115634 -0.014817 -0.988289 6 N 0.001147 -0.000351 0.000017 -0.087432 -0.238207 -0.001803 7 N 7.059779 -0.024064 -0.000000 -0.113867 -0.151000 -0.433837 8 N -0.024064 6.888958 0.000000 -0.004401 -0.006118 0.063150 9 N -0.000000 0.000000 6.988231 -0.000011 0.000020 0.000000 10 C -0.113867 -0.004401 -0.000011 14.257289 -1.229781 -3.000076 11 C -0.151000 -0.006118 0.000020 -1.229781 8.899298 0.221841 12 C -0.433837 0.063150 0.000000 -3.000076 0.221841 16.901321 13 C 0.215484 0.003876 -0.000001 2.491405 -1.297320 -1.976531 14 C -0.009198 0.000050 0.000001 0.061066 -0.493068 -0.148416 15 C -0.046805 0.001098 0.000011 -1.792581 0.932397 0.232715 16 C 0.115856 0.030055 -0.000000 -0.421642 -0.758106 -1.126484 17 C 0.167095 0.007649 0.000000 -1.512939 -0.043183 -2.193834 18 C -0.027274 -0.001343 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0.011583 -0.005902 0.000119 0.000807 0.000028 36 H -0.007464 -0.000350 -0.002920 -0.000490 -0.000975 0.000046 37 H 0.549309 -0.000943 0.001517 -0.000003 -0.000297 -0.000031 38 H -0.000943 0.466512 -0.025852 -0.000378 0.000161 0.000837 39 H 0.001517 -0.025852 0.659423 0.002462 -0.000699 -0.000035 40 H -0.000003 -0.000378 0.002462 0.642695 0.001778 0.000280 41 H -0.000297 0.000161 -0.000699 0.001778 0.612337 -0.000020 42 H -0.000031 0.000837 -0.000035 0.000280 -0.000020 0.598126 43 H -0.000959 -0.000313 0.000045 -0.000004 0.000002 -0.000106 44 H 0.000015 -0.003843 -0.000490 0.000046 0.000066 0.001174 45 H 0.000446 0.000119 -0.000004 -0.000000 -0.000000 0.000013 46 H 0.001957 -0.005934 0.001060 -0.000001 -0.000041 -0.000035 47 H -0.000015 -0.000009 0.000000 0.000000 0.000000 -0.000000 48 H -0.000039 0.000303 -0.000048 0.000000 0.000001 0.000001 43 44 45 46 47 48 1 S -0.225064 -0.000051 0.015246 -0.008909 0.000325 0.001511 2 F -0.000100 -0.000132 0.000002 0.000011 -0.000000 -0.000000 3 F 0.000000 -0.000076 -0.000000 0.000000 0.000000 0.000000 4 O -0.000205 0.000577 0.000196 0.004442 -0.000007 -0.000113 5 N -0.000894 0.043952 -0.000056 -0.000914 0.000002 -0.000001 6 N 0.013921 -0.000009 0.005159 0.005315 -0.000398 -0.000409 7 N 0.000103 -0.070490 0.000016 -0.001329 -0.000002 0.000008 8 N 0.000011 -0.022141 -0.000002 -0.000046 0.000000 0.000001 9 N -0.000030 -0.000000 0.000074 -0.000444 -0.003536 -0.002658 10 C 0.005730 0.008180 -0.003022 0.011557 0.000031 -0.001391 11 C -0.000859 0.001805 -0.003812 -0.000975 0.000255 0.000014 12 C -0.015427 -0.001627 0.005056 -0.008958 -0.000169 0.000755 13 C 0.007084 -0.000711 -0.000844 0.003328 0.000029 -0.000257 14 C -0.005028 0.000325 -0.000267 -0.003444 0.000048 0.000493 15 C 0.007738 0.000516 -0.006653 -0.053965 0.002076 0.007040 16 C 0.002329 0.001766 -0.000038 -0.000316 0.000003 -0.000016 17 C -0.000347 0.003117 -0.000064 -0.001475 -0.000001 0.000004 18 C -0.178300 -0.000402 0.009761 0.008576 0.000846 -0.000890 19 C 0.000128 0.003946 0.000005 0.000020 0.000000 0.000001 20 C -0.000079 0.000337 -0.000005 -0.000904 0.000000 0.000031 21 C -0.001113 -0.034775 0.000101 -0.000611 -0.000003 0.000014 22 C 0.546206 0.000044 -0.005105 0.023142 0.006778 -0.001061 23 C 0.000048 -0.002468 -0.000001 -0.000103 0.000000 -0.000000 24 C -0.067482 0.000023 -0.060308 -0.139354 0.038393 0.040209 25 C 0.000115 0.409842 0.000004 0.000392 -0.000000 -0.000016 26 C 0.087380 -0.000035 0.392762 0.013749 -0.013565 -0.005802 27 C -0.016071 -0.000028 0.002507 0.397072 -0.007241 -0.025643 28 C -0.028997 0.000002 0.017583 -0.030262 0.372638 0.025050 29 C 0.011243 0.000057 -0.012565 0.122633 0.011071 0.366856 30 C 0.015268 0.000007 -0.011618 0.007179 -0.019419 -0.013474 31 C 0.003376 0.000001 0.016740 0.027900 -0.069299 -0.072121 32 H 0.008976 -0.000133 -0.000422 0.000507 0.000007 -0.000058 33 H -0.003501 -0.003922 -0.000505 -0.002926 0.000008 -0.000015 34 H 0.006257 0.003536 -0.000903 -0.000070 0.000034 -0.000002 35 H -0.000347 -0.000035 0.000079 -0.006751 -0.000004 0.000377 36 H -0.000045 -0.000009 -0.000036 -0.000160 0.000000 -0.000001 37 H -0.000959 0.000015 0.000446 0.001957 -0.000015 -0.000039 38 H -0.000313 -0.003843 0.000119 -0.005934 -0.000009 0.000303 39 H 0.000045 -0.000490 -0.000004 0.001060 0.000000 -0.000048 40 H -0.000004 0.000046 -0.000000 -0.000001 0.000000 0.000000 41 H 0.000002 0.000066 -0.000000 -0.000041 0.000000 0.000001 42 H -0.000106 0.001174 0.000013 -0.000035 -0.000000 0.000001 43 H 0.828719 0.000004 -0.040810 -0.000399 0.001954 -0.000429 44 H 0.000004 0.638660 -0.000000 0.000086 0.000000 -0.000004 45 H -0.040810 -0.000000 0.657873 -0.000847 -0.008942 0.002023 46 H -0.000399 0.000086 -0.000847 0.650800 0.001728 -0.012205 47 H 0.001954 0.000000 -0.008942 0.001728 0.595936 -0.000415 48 H -0.000429 -0.000004 0.002023 -0.012205 -0.000415 0.593431 Mulliken charges: 1 1 S -0.577346 2 F -0.277987 3 F -0.314121 4 O -0.535865 5 N 0.430985 6 N -0.073595 7 N -0.306373 8 N -0.403919 9 N -0.304697 10 C 0.033515 11 C -0.179016 12 C -0.452127 13 C 0.352710 14 C -0.472463 15 C 1.102955 16 C 0.241825 17 C -0.000407 18 C -0.182889 19 C -0.050360 20 C -0.213695 21 C 0.278529 22 C 0.454074 23 C -0.320723 24 C 0.896245 25 C 0.225749 26 C -0.269574 27 C -0.071664 28 C -0.434839 29 C -0.500175 30 C 0.821967 31 C -0.664106 32 H 0.100892 33 H 0.215636 34 H 0.172380 35 H 0.107089 36 H 0.068847 37 H 0.092153 38 H 0.433064 39 H 0.092405 40 H 0.083766 41 H 0.085321 42 H 0.031465 43 H 0.040274 44 H 0.023296 45 H 0.031066 46 H -0.000074 47 H 0.090861 48 H 0.098946 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.577346 2 F -0.277987 3 F -0.314121 4 O -0.102802 5 N 0.430985 6 N -0.073595 7 N -0.306373 8 N -0.403919 9 N -0.304697 10 C 0.033515 11 C -0.078124 12 C -0.064112 13 C 0.352710 14 C -0.204375 15 C 1.102955 16 C 0.241825 17 C 0.091998 18 C -0.182889 19 C 0.033406 20 C -0.128373 21 C 0.309995 22 C 0.494348 23 C -0.320723 24 C 0.896245 25 C 0.249045 26 C -0.238508 27 C -0.071737 28 C -0.343978 29 C -0.401229 30 C 0.821967 31 C -0.664106 Electronic spatial extent (au): = 17270.2107 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9162 Y= -3.2907 Z= 5.2049 Tot= 7.8796 Quadrupole moment (field-independent basis, Debye-Ang): XX= -262.5184 YY= -192.7091 ZZ= -168.8246 XY= -2.4220 XZ= 27.8451 YZ= -5.7988 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.5010 YY= 15.3083 ZZ= 39.1928 XY= -2.4220 XZ= 27.8451 YZ= -5.7988 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -604.9530 YYY= 14.7648 ZZZ= -34.7729 XYY= 10.9419 XXY= -128.5982 XXZ= 239.2502 XZZ= -29.2017 YZZ= 12.7741 YYZ= -36.6210 XYZ= 30.2546 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26718.8850 YYYY= -2720.2248 ZZZZ= -2043.8609 XXXY= -366.3903 XXXZ= 1814.7200 YYYX= 477.8343 YYYZ= 4.6496 ZZZX= 114.1379 ZZZY= 101.3955 XXYY= -3917.4102 XXZZ= -3551.7564 YYZZ= -811.9937 XXYZ= 41.2792 YYXZ= 81.0222 ZZXY= 12.9718 N-N= 3.116255344734D+03 E-N=-1.044472000247D+04 KE= 1.792879542259D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RPW6B95D3 TD-FC\6-311++G(2d,3p)\ C22H17F2N5O1S1\JACOL\01-Jul-2023\0\\# PW6B95D3/6-311++G(2d,3p) TD=(NSt ates=10) nosymm scrf=(cpcm, solvent=chloroform)\\Ravuconazole_Conforme r3D_COMPOUND_CID_467825_PW6B95D3_opt_chloroform_UV\\0,1\S,0,0.741472,- 1.57562,2.602846\F,0,-3.555518,-0.939179,1.736272\F,0,-6.925963,-0.954 08,-1.501462\O,0,-0.782203,0.310116,-1.217521\N,0,-2.177647,1.986196,0 .806216\N,0,1.56167,-1.046295,0.238713\N,0,-1.968562,2.726216,-0.30341 3\N,0,-3.789705,3.459432,0.799808\N,0,8.652793,0.785438,-1.743763\C,0, -1.501963,-0.18703,-0.117413\C,0,-0.865048,-1.549584,0.272173\C,0,-1.3 71984,0.812379,1.051553\C,0,-2.968245,-0.39657,-0.486171\C,0,-0.773332 ,-2.476932,-0.936288\C,0,0.490027,-1.368834,0.889344\C,0,-3.92912,-0.7 65137,0.447862\C,0,-3.408112,-0.224626,-1.795766\C,0,2.653992,-0.93761 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97526\\Version=ES64L-G16RevA.03\HF=-1797.969192\RMSD=6.534e-09\PG=C01 [X(C22H17F2N5O1S1)]\\@ WE LEARN WISDOM FROM FAILURE MUCH MORE THAN FROM SUCCESS. WE DISCOVER WHAT WILL DO BY FINDING OUT WHAT WILL NOT DO... AND HE WHO NEVER MADE A MISTAKE NEVER MADE A DISCOVERY Job cpu time: 1 days 10 hours 42 minutes 24.3 seconds. Elapsed time: 0 days 8 hours 41 minutes 6.7 seconds. File lengths (MBytes): RWF= 5210 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Sat Jul 1 05:44:08 2023.