Entering Gaussian System, Link 0=g09 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_M06L_opt_methanol_UV.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_M06L_opt_methanol_UV.log Initial command: /opt/g09_D01/g09/l1.exe "/tmp/Gau-18188.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= 18190. 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 13-Jun-2023 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %mem=3000mb %chk=Ravuconazole_Conformer3D_COMPOUND_CID_467825_M06L_opt_methanol_UV.chk ---------------------------------------------------------------------- # M06L/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=meth anol) ---------------------------------------------------------------------- 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=3,74=-53/1,2,8,3; 4//1; 5/5=2,38=5,53=3/2; 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_M06L_opt_methanol_UV ----------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0.76184 -1.45614 2.59035 F -3.56152 -1.04653 1.71935 F -6.94803 -0.99261 -1.52117 O -0.80783 0.398 -1.19507 N -2.2566 1.99682 0.86678 N 1.60075 -1.02336 0.19615 N -2.03057 2.79064 -0.21552 N -3.9381 3.41017 0.84623 N 8.79419 0.58767 -1.73546 C -1.52382 -0.14586 -0.10606 C -0.84226 -1.50109 0.25038 C -1.42789 0.82946 1.08962 C -2.98594 -0.3868 -0.48494 C -0.76003 -2.41083 -0.9706 C 0.51731 -1.30925 0.85796 C -3.93931 -0.82387 0.43512 C -3.43944 -0.16347 -1.78687 C 2.69014 -0.89511 1.03017 C -5.2719 -1.03465 0.12189 C -4.76616 -0.36233 -2.15503 C -3.39974 2.37183 1.46961 C 2.41807 -1.09344 2.36507 C -5.66065 -0.79596 -1.18832 C 3.99837 -0.57651 0.45573 C -3.06835 3.61802 -0.17263 C 5.1383 -0.42677 1.26258 C 4.1318 -0.41448 -0.93256 C 6.36962 -0.1279 0.70735 C 5.35877 -0.11562 -1.50027 C 6.49089 0.03017 -0.68336 C 7.7554 0.3365 -1.26056 H -1.48098 -1.97005 1.00738 H -0.38794 1.15001 1.19925 H -1.75478 0.36908 2.02276 H -0.11999 -1.96566 -1.73377 H -1.75211 -2.57289 -1.39969 H -0.3432 -3.3819 -0.69475 H -1.06758 1.33418 -1.26388 H -2.71814 0.17098 -2.52483 H -5.97601 -1.36968 0.87312 H -5.10633 -0.18679 -3.16884 H -3.78329 1.87062 2.34771 H 3.09225 -1.05701 3.20893 H -3.18912 4.40349 -0.90546 H 5.06423 -0.54445 2.33914 H 3.25351 -0.52763 -1.55858 H 7.24298 -0.01486 1.34072 H 5.45079 0.00666 -2.57435 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761843 -1.456144 2.590352 2 9 0 -3.561515 -1.046526 1.719353 3 9 0 -6.948025 -0.992606 -1.521167 4 8 0 -0.807829 0.398001 -1.195070 5 7 0 -2.256604 1.996817 0.866779 6 7 0 1.600753 -1.023362 0.196154 7 7 0 -2.030567 2.790642 -0.215520 8 7 0 -3.938104 3.410173 0.846233 9 7 0 8.794185 0.587670 -1.735464 10 6 0 -1.523822 -0.145862 -0.106064 11 6 0 -0.842258 -1.501088 0.250384 12 6 0 -1.427890 0.829458 1.089619 13 6 0 -2.985941 -0.386801 -0.484943 14 6 0 -0.760025 -2.410833 -0.970604 15 6 0 0.517308 -1.309249 0.857959 16 6 0 -3.939312 -0.823865 0.435117 17 6 0 -3.439444 -0.163467 -1.786871 18 6 0 2.690139 -0.895106 1.030173 19 6 0 -5.271900 -1.034652 0.121892 20 6 0 -4.766163 -0.362333 -2.155028 21 6 0 -3.399739 2.371833 1.469607 22 6 0 2.418074 -1.093437 2.365071 23 6 0 -5.660647 -0.795963 -1.188321 24 6 0 3.998367 -0.576513 0.455727 25 6 0 -3.068351 3.618019 -0.172631 26 6 0 5.138297 -0.426766 1.262580 27 6 0 4.131802 -0.414480 -0.932555 28 6 0 6.369617 -0.127904 0.707345 29 6 0 5.358773 -0.115618 -1.500268 30 6 0 6.490894 0.030170 -0.683363 31 6 0 7.755398 0.336500 -1.260560 32 1 0 -1.480976 -1.970045 1.007379 33 1 0 -0.387936 1.150010 1.199250 34 1 0 -1.754783 0.369082 2.022758 35 1 0 -0.119991 -1.965656 -1.733769 36 1 0 -1.752110 -2.572893 -1.399690 37 1 0 -0.343197 -3.381904 -0.694752 38 1 0 -1.067580 1.334179 -1.263878 39 1 0 -2.718144 0.170979 -2.524827 40 1 0 -5.976011 -1.369682 0.873116 41 1 0 -5.106334 -0.186788 -3.168839 42 1 0 -3.783289 1.870616 2.347710 43 1 0 3.092247 -1.057009 3.208927 44 1 0 -3.189116 4.403491 -0.905458 45 1 0 5.064233 -0.544446 2.339141 46 1 0 3.253507 -0.527634 -1.558584 47 1 0 7.242976 -0.014855 1.340723 48 1 0 5.450786 0.006663 -2.574347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429204 0.000000 3 F 8.749944 4.687465 0.000000 4 O 4.497904 4.261843 6.304136 0.000000 5 N 4.899456 3.419300 6.053789 2.984356 0.000000 6 N 2.573568 5.382349 8.719618 3.123627 4.944737 7 N 5.805658 4.561951 6.340274 2.859954 1.361111 8 N 6.986594 4.557008 5.835124 4.799867 2.196688 9 N 9.349245 12.933278 15.822780 9.619079 11.440162 10 C 3.769849 2.880197 5.669345 1.412221 2.464643 11 C 2.837360 3.123917 6.377879 2.386852 3.823043 12 C 3.503014 2.910023 6.372442 2.406332 1.448845 13 C 4.964556 2.371802 4.139912 2.421645 2.835616 14 C 3.988474 4.116497 6.372271 2.818194 5.004308 15 C 1.755722 4.177059 7.841664 2.980875 4.315639 16 C 5.210151 1.357045 3.592753 3.735860 3.312716 17 C 6.203379 3.617776 3.614998 2.755154 3.620469 18 C 2.543078 6.291349 9.970609 4.342766 5.732380 19 C 6.532764 2.340393 2.347511 4.869786 4.340123 20 C 7.367082 4.114623 2.357869 4.143433 4.582007 21 C 5.764394 3.431286 5.731886 4.208861 1.345658 22 C 1.710383 6.014535 10.140849 5.030451 5.800617 23 C 7.480815 3.594956 1.344172 4.997543 4.859070 24 C 3.975608 7.679159 11.131251 5.174392 6.776109 25 C 6.931926 5.057746 6.174810 4.064955 2.089881 26 C 4.687851 8.733812 12.415660 6.486655 7.791981 27 C 4.985234 8.162060 11.110502 5.012883 7.061422 28 C 6.062761 10.024740 13.530468 7.443889 8.885468 29 C 6.297773 9.529118 12.338023 6.195477 8.249804 30 C 6.763754 10.391499 13.503797 7.325879 9.098866 31 C 8.182476 11.784106 14.765673 8.563698 10.369301 32 H 2.792872 2.385044 6.102258 3.303264 4.044423 33 H 3.170047 3.894468 7.417967 2.544523 2.078350 34 H 3.160225 2.315228 6.432990 3.354396 2.058551 35 H 4.442438 4.961143 6.900295 2.519959 5.198957 36 H 4.846393 3.915632 5.432274 3.124059 5.125782 37 H 3.965044 4.651824 7.072161 3.841078 5.918627 38 H 5.097821 4.559291 6.329278 0.973979 2.528353 39 H 6.397101 4.495182 4.500351 2.338610 3.879394 40 H 6.953780 2.578825 2.611434 5.840565 5.016706 41 H 8.319558 5.198080 2.599229 4.766014 5.401417 42 H 5.637768 2.992279 5.760365 4.855229 2.130692 43 H 2.443916 6.818467 11.098874 6.059937 6.589516 44 H 7.884547 6.060610 6.605025 4.668871 3.130892 45 H 4.405095 8.662549 12.625259 6.918090 7.887999 46 H 4.927899 7.580148 10.212191 4.181315 6.528136 47 H 6.756032 10.860236 14.509684 8.450808 9.721804 48 H 7.127419 10.038259 12.483519 6.420733 8.672135 6 7 8 9 10 6 N 0.000000 7 N 5.282290 0.000000 8 N 7.124449 2.269325 0.000000 9 N 7.620501 11.150721 13.294467 0.000000 10 C 3.259495 2.981917 4.402387 10.471594 0.000000 11 C 2.489873 4.477509 5.836076 10.058207 1.558275 12 C 3.661134 2.431635 3.608393 10.608033 1.545998 13 C 4.680477 3.328885 4.134689 11.886327 1.529507 14 C 2.976520 5.407381 6.876423 10.042856 2.541832 15 C 1.301372 4.945011 6.490283 8.878673 2.539492 16 C 5.548804 4.138997 4.253951 12.994068 2.566546 17 C 5.484104 3.630542 4.466856 12.256775 2.548535 18 C 1.377969 6.117316 7.905875 6.863436 4.428303 19 C 6.873063 5.025232 4.696823 14.280632 3.858756 20 C 6.819284 4.602872 4.891324 13.600058 3.841600 21 C 6.176889 2.211263 1.325361 12.733715 3.512918 22 C 2.318863 6.444837 7.936647 7.765005 4.747942 23 C 7.395702 5.194955 4.979774 14.531207 4.325186 24 C 2.452673 6.938037 8.890092 5.399677 5.567373 25 C 6.593857 1.327926 1.355638 12.342821 4.069005 26 C 3.742647 7.995568 9.862885 4.835583 6.807050 27 C 2.837416 6.982961 9.105792 4.835988 5.722004 28 C 4.879060 8.940508 10.898917 3.515379 7.935259 29 C 4.221914 8.043586 10.216124 3.514539 7.022452 30 C 5.079071 8.969637 11.069240 2.592850 8.037408 31 C 6.469227 10.142979 12.272898 1.169486 9.363197 32 H 3.324357 4.945874 5.916941 10.938191 2.137577 33 H 3.112014 2.718728 4.223346 9.656092 2.161797 34 H 4.066326 3.309063 3.924199 11.200569 2.202361 35 H 2.751996 5.345816 7.080532 9.272649 2.816348 36 H 4.023612 5.499755 6.754244 11.014819 2.759722 37 H 3.183610 6.416947 7.837748 10.016604 3.494624 38 H 3.848337 2.036586 4.123376 9.901216 1.933704 39 H 5.242429 3.559255 4.831638 11.546880 2.716102 40 H 7.614826 5.836091 5.196230 15.125958 4.720012 41 H 7.550368 5.200724 5.515768 13.995670 4.713455 42 H 6.480140 3.238615 2.156070 13.285748 3.897741 43 H 3.361917 7.264605 8.658168 7.724252 5.755645 44 H 7.321689 2.102268 2.148508 12.603527 4.910076 45 H 4.100908 8.245319 9.945343 5.638850 7.038492 46 H 2.460985 6.382493 8.544515 5.654582 5.007838 47 H 5.844810 9.812813 11.704353 3.497458 8.886344 48 H 4.853801 8.323776 10.556302 3.495656 7.400057 11 12 13 14 15 11 C 0.000000 12 C 2.545334 0.000000 13 C 2.525414 2.527064 0.000000 14 C 1.524864 3.897441 3.047503 0.000000 15 C 1.501456 2.900264 3.863554 2.487712 0.000000 16 C 3.175610 3.077189 1.395153 3.821307 4.502872 17 C 3.561603 3.647800 1.396624 3.591132 4.895286 18 C 3.667849 4.464954 5.896765 4.266634 2.218641 19 C 4.455985 4.380390 2.452258 4.841946 5.842271 20 C 4.741287 4.805431 2.441101 4.652779 6.155470 21 C 4.798618 2.532094 3.406106 5.983027 5.409966 22 C 3.907409 4.485058 6.150227 4.791928 2.435338 23 C 5.077789 5.074173 2.795748 5.164427 6.528235 24 C 4.932409 5.641174 7.049923 5.295417 3.580009 25 C 5.598186 3.472817 4.017824 6.504782 6.180375 26 C 6.160012 6.687513 8.310155 6.611644 4.721868 27 C 5.226981 6.045390 7.131857 5.283639 4.131721 28 C 7.355650 7.865354 9.434778 7.671967 5.972251 29 C 6.590682 7.325263 8.410629 6.556542 5.515956 30 C 7.549288 8.154107 9.488079 7.656163 6.312959 31 C 8.920727 9.492056 10.793568 8.952337 7.719233 32 H 1.095866 2.801214 2.645488 2.150926 2.110004 33 H 2.852205 1.093744 3.456577 4.186445 2.642707 34 H 2.733413 1.090667 2.894076 4.204484 3.055479 35 H 2.162026 4.182676 3.502288 1.090984 2.748468 36 H 2.167796 4.228211 2.671722 1.092983 3.441516 37 H 2.163287 4.700650 3.999845 1.092162 2.728970 38 H 3.222188 2.433827 2.692326 3.769047 3.741894 39 H 3.743869 3.893914 2.131657 3.593827 4.909426 40 H 5.173054 5.056530 3.427958 5.629370 6.493618 41 H 5.621460 5.718231 3.426276 5.354345 7.007166 42 H 4.941339 2.866131 3.708857 6.203397 5.552120 43 H 4.942723 5.336840 7.144104 5.843057 3.495853 44 H 6.458155 4.456003 4.813004 7.234621 7.034388 45 H 6.337563 6.752524 8.532620 6.954121 4.842866 46 H 4.582059 5.547085 6.332713 4.472203 3.733281 47 H 8.292692 8.715494 10.397218 8.667812 6.866085 48 H 7.060795 7.836952 8.700505 6.854958 6.152362 16 17 18 19 20 16 C 0.000000 17 C 2.371334 0.000000 18 C 6.656485 6.785486 0.000000 19 C 1.385039 2.785720 8.014893 0.000000 20 C 2.757815 1.391140 8.125626 2.427375 0.000000 21 C 3.402028 4.127223 6.924782 4.114057 4.741388 22 C 6.649342 7.239750 1.376702 8.010681 8.519335 23 C 2.366289 2.385803 8.641017 1.387355 1.386600 24 C 7.941559 7.779517 1.463882 9.287582 9.147617 25 C 4.567085 4.128331 7.414529 5.156522 4.759797 26 C 9.123890 9.107476 2.503364 10.490133 10.477716 27 C 8.196402 7.623426 2.482276 9.482936 8.981700 28 C 10.335980 10.121268 3.772449 11.691444 11.500162 29 C 9.523745 8.803014 3.759301 10.792925 10.149084 30 C 10.524712 9.993340 4.270606 11.838311 11.359630 31 C 11.873837 11.218354 5.693958 13.172005 12.572905 32 H 2.772116 3.860978 4.307460 4.003767 4.835081 33 H 4.134290 4.466972 3.699410 5.457706 5.719024 34 H 2.952269 4.199400 4.726598 4.237201 5.201661 35 H 4.538168 3.777496 4.084395 5.554495 4.933054 36 H 3.348054 2.966874 5.334115 4.131624 3.813348 37 H 4.555459 4.597587 4.284934 5.519838 5.550932 38 H 3.973737 2.853455 4.934859 5.020759 4.165551 39 H 3.352944 1.084761 6.559275 3.870444 2.148384 40 H 2.153579 3.868418 8.680556 1.082753 3.412937 41 H 3.841394 2.165387 8.883603 3.402234 1.083672 42 H 3.307958 4.620658 7.161731 3.951052 5.121206 43 H 7.562486 8.271602 2.221457 8.915674 9.539874 44 H 5.448411 4.657967 8.147849 5.913276 5.173160 45 H 9.206911 9.459474 2.733621 10.582634 10.810523 46 H 7.469889 6.706737 2.674712 8.704231 8.043518 47 H 11.248030 11.131847 4.647538 12.615374 12.512411 48 H 9.895483 8.926660 4.628923 11.105406 10.232206 21 22 23 24 25 21 C 0.000000 22 C 6.830586 0.000000 23 C 4.712878 8.830675 0.000000 24 C 8.028242 2.531824 9.800388 0.000000 25 C 2.088000 7.664112 5.218703 8.241810 0.000000 26 C 8.987384 3.009909 11.079730 1.404591 9.261166 27 C 8.382006 3.777854 9.803214 1.404061 8.287384 28 C 10.112865 4.392608 12.197012 2.426394 10.192229 29 C 9.577009 4.954259 11.044809 2.426735 9.312308 30 C 10.389576 5.209924 12.190054 2.806828 10.223144 31 C 11.663339 6.608854 13.463950 4.230191 11.362460 32 H 4.769404 4.220706 4.865102 5.680621 5.927786 33 H 3.261426 3.777021 6.106455 4.772144 3.893296 34 H 2.650069 4.434961 5.188847 6.037257 4.135310 35 H 6.311274 4.899289 5.688986 4.866671 6.504414 36 H 5.949610 5.809703 4.298700 6.363654 6.447135 37 H 6.865303 4.714257 5.933462 5.295564 7.529807 38 H 3.740004 5.586804 5.063544 5.680810 3.226427 39 H 4.611272 7.203512 3.373359 7.386066 4.187786 40 H 4.581693 8.530117 2.162899 10.014567 5.867302 41 H 5.565446 9.384183 2.144950 9.807392 5.254255 42 H 1.081385 6.873341 4.810263 8.373901 3.149075 43 H 7.545069 1.080708 9.798831 2.938033 8.440604 44 H 3.132560 8.506066 5.763922 8.849473 1.081011 45 H 8.994420 2.702632 11.292887 2.164335 9.474916 46 H 7.864002 4.051315 8.925875 2.148175 7.685909 47 H 10.907808 5.048991 13.172307 3.409716 11.036824 48 H 10.013960 5.899611 11.226274 3.410420 9.559593 26 27 28 29 30 26 C 0.000000 27 C 2.414912 0.000000 28 C 1.383385 2.789124 0.000000 29 C 2.789041 1.384585 2.428067 0.000000 30 C 2.413504 2.413530 1.404907 1.403669 0.000000 31 C 3.714570 3.715105 2.451267 2.450649 1.423364 32 H 6.801589 6.138925 8.069406 7.517271 8.391077 33 H 5.747128 5.236435 6.894894 6.474093 7.219181 34 H 6.980387 6.633229 8.245191 7.952944 8.684995 35 H 6.244668 4.596285 7.172962 5.787402 6.985018 36 H 7.692285 6.284694 8.739566 7.524159 8.673879 37 H 6.527692 5.374735 7.590538 6.620419 7.638532 38 H 6.927974 5.495558 7.831686 6.592102 7.692072 39 H 8.742163 7.056901 9.650060 8.146683 9.392401 40 H 11.161031 10.312165 12.409030 11.648303 12.641437 41 H 11.164566 9.507679 12.113039 10.597531 11.862561 42 H 9.276323 8.867382 10.476945 10.115797 10.868923 43 H 2.893405 4.318031 4.226382 5.310355 5.280405 44 H 9.868008 8.764098 10.700657 9.687237 10.624399 45 H 1.085503 3.404455 2.130796 3.874495 3.391324 46 H 3.394344 1.084490 3.873546 2.145997 3.399681 47 H 2.146031 3.873874 1.084760 3.410514 2.159764 48 H 3.873954 2.147687 3.410551 1.084926 2.158286 31 32 33 34 35 31 C 0.000000 32 H 9.786435 0.000000 33 H 8.545546 3.311540 0.000000 34 H 10.061053 2.564660 1.776594 0.000000 35 H 8.218613 3.060423 4.287397 4.715405 0.000000 36 H 9.943673 2.496181 4.740830 4.513134 1.773177 37 H 8.929385 2.486994 4.911974 4.842244 1.770631 38 H 8.879207 4.030806 2.561803 3.493657 3.465203 39 H 10.550870 4.311734 4.500791 4.652724 3.455630 40 H 14.000544 4.536938 6.138550 4.707838 6.437702 41 H 13.013051 5.810682 6.567382 6.204399 5.485200 42 H 12.186649 4.674164 3.656044 2.544609 6.692922 43 H 6.607810 5.157016 4.584911 5.189839 5.964424 44 H 11.681134 6.870127 4.781375 5.187313 7.118403 45 H 4.579987 6.829765 5.822085 6.887206 6.744228 46 H 4.593753 5.574948 4.866235 6.221984 3.671387 47 H 2.674453 8.946576 7.720605 9.031736 8.214098 48 H 2.673213 8.048942 7.045421 8.554820 5.969101 36 37 38 39 40 36 H 0.000000 37 H 1.771009 0.000000 38 H 3.968909 4.805213 0.000000 39 H 3.118972 4.648927 2.380628 0.000000 40 H 4.945170 6.183514 5.997525 4.953115 0.000000 41 H 4.480425 6.246387 4.717388 2.499240 4.300346 42 H 6.157391 6.977089 4.550429 5.269243 4.181147 43 H 6.856023 5.696150 6.559567 8.254970 9.369476 44 H 7.139971 8.291925 3.748340 4.556131 6.652792 45 H 8.034674 6.818796 7.355957 9.205184 11.167687 46 H 5.409670 4.672188 4.714339 6.089524 9.581556 47 H 9.744998 8.545771 8.813012 10.686483 13.296459 48 H 7.740519 6.970330 6.780024 8.170732 12.014617 41 42 43 44 45 41 H 0.000000 42 H 6.034540 0.000000 43 H 10.423527 7.522345 0.000000 44 H 5.465279 4.165525 9.284436 0.000000 45 H 11.571784 9.171218 2.215396 10.155160 0.000000 46 H 8.520331 8.398049 4.799521 8.139408 4.297822 47 H 13.148048 11.231542 4.669563 11.549704 2.454430 48 H 10.575615 10.628693 6.335642 9.836930 4.959386 46 47 48 46 H 0.000000 47 H 4.958305 0.000000 48 H 2.478968 4.305831 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): 0.2935748 0.0605622 0.0594181 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 3101.9093238544 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. ------------------------------------------------------------------------------ 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.12D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 7.22D-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= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 901. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 1349 250. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3684. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 3691 831. Error on total polarization charges = 0.01682 SCF Done: E(RM06L) = -1795.66355297 A.U. after 18 cycles NFock= 18 Conv=0.47D-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 0.12628955D+03 Would need an additional 162347600000 words for in-memory AO integral storage. NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 32.6130, EpsInf= 1.7657) Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 901. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 1349 250. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3684. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 3691 831. 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 1 was old state 2 New state 2 was old state 4 New state 3 was old state 1 New state 4 was old state 5 New state 5 was old state 3 New state 6 was old state 7 New state 7 was old state 8 New state 8 was old state 15 New state 9 was old state 12 New state 10 was old state 13 Iteration 2 Dimension 80 NMult 40 NNew 40 Iteration 3 Dimension 90 NMult 80 NNew 10 Iteration 4 Dimension 100 NMult 90 NNew 10 Iteration 5 Dimension 110 NMult 100 NNew 10 Iteration 6 Dimension 120 NMult 110 NNew 10 Iteration 7 Dimension 129 NMult 120 NNew 9 Iteration 8 Dimension 137 NMult 129 NNew 8 Iteration 9 Dimension 144 NMult 137 NNew 7 Iteration 10 Dimension 152 NMult 144 NNew 8 Iteration 11 Dimension 159 NMult 152 NNew 7 Iteration 12 Dimension 167 NMult 159 NNew 8 Iteration 13 Dimension 173 NMult 167 NNew 6 Iteration 14 Dimension 177 NMult 173 NNew 4 Iteration 15 Dimension 180 NMult 177 NNew 3 Iteration 16 Dimension 184 NMult 180 NNew 4 Iteration 17 Dimension 187 NMult 184 NNew 3 Iteration 18 Dimension 189 NMult 187 NNew 2 Iteration 19 Dimension 191 NMult 189 NNew 2 Iteration 20 Dimension 194 NMult 191 NNew 3 Iteration 21 Dimension 195 NMult 194 NNew 1 Convergence on energies, max DE= 6.04D-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 -1.6974 -0.3588 0.7953 3.6425 0.3315 2 1.7123 0.3386 -0.6946 3.5290 0.3394 3 -0.5487 -0.1105 0.2547 0.3782 0.0390 4 -0.5180 0.0319 -0.2470 0.3304 0.0345 5 0.2722 -0.0564 0.1404 0.0970 0.0102 6 -0.1310 0.0728 -0.1103 0.0347 0.0038 7 0.2883 0.0896 -0.1119 0.1037 0.0113 8 0.3901 -0.1130 0.1883 0.2005 0.0224 9 0.2747 -0.0089 -0.1033 0.0862 0.0099 10 -0.4538 0.0053 0.1009 0.2162 0.0248 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.2209 0.0467 -0.1033 0.0617 0.3011 2 -0.2356 -0.0465 0.0955 0.0668 0.3087 3 0.0809 0.0164 -0.0375 0.0082 0.0355 4 0.0776 -0.0049 0.0372 0.0074 0.0316 5 -0.0409 0.0081 -0.0213 0.0022 0.0093 6 0.0203 -0.0112 0.0170 0.0008 0.0034 7 -0.0452 -0.0137 0.0175 0.0025 0.0103 8 -0.0627 0.0180 -0.0302 0.0052 0.0205 9 -0.0452 0.0011 0.0169 0.0023 0.0090 10 0.0750 -0.0007 -0.0168 0.0059 0.0228 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.1055 1.0075 0.6390 2 -0.0798 -0.9435 -0.6760 3 0.0447 0.2739 0.2245 4 -0.1899 0.4897 0.2172 5 0.0826 -0.2503 -0.0835 6 0.0107 0.0752 0.0527 7 0.0105 -0.1493 -0.1287 8 0.0923 -0.0450 -0.1056 9 -0.0358 -0.1996 -0.1207 10 -0.0620 0.3521 0.1673 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 3.3047 -0.1651 -0.2879 0.2510 -0.7396 0.1592 2 -3.3045 0.1619 0.2460 -0.2418 0.7565 -0.1357 3 1.2512 -0.0424 -0.1031 0.0923 -0.2847 0.0523 4 -0.0073 -0.0469 0.2063 -0.0443 -0.0276 -0.1111 5 0.0156 -0.0062 -0.1087 0.0506 -0.0130 0.0799 6 -0.1689 -0.0109 0.0010 0.0358 -0.1335 -0.0243 7 -0.6950 0.0422 0.0167 -0.0691 0.1601 -0.0307 8 0.7653 0.0378 -0.3024 0.0921 0.1174 0.1508 9 -0.3762 0.0008 0.0042 -0.0178 0.1811 0.0153 10 -0.0448 -0.0455 0.0391 -0.0355 -0.3048 -0.0084 <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 -27.0241 47.6574 1.6829 7.4387 89.17 2 -21.0491 22.8014 -10.9709 -3.0729 90.36 3 -6.2020 6.6412 -1.8091 -0.4566 90.53 4 8.8303 -30.7541 -18.8429 -13.5889 100.63 5 -2.7428 -8.5344 -5.0421 -5.4398 106.27 6 -1.8044 0.0240 2.9617 0.3938 84.13 7 1.6768 -0.2854 -4.3265 -0.9783 93.93 8 -5.3049 -19.5047 10.4761 -4.7778 108.74 9 -5.6465 -1.6805 4.7061 -0.8736 93.21 10 -5.4530 -17.7977 -8.3104 -10.5203 104.69 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) 1 126.6862 255.6626 -359.3561 7.6642 2 96.6135 225.9291 -332.0626 -3.1733 3 17.3591 21.4126 -40.4456 -0.5579 4 -69.5616 -11.0546 37.9388 -14.2258 5 -15.8973 -9.9758 8.2925 -5.8602 6 0.9874 -3.8733 4.1137 0.4093 7 -2.1415 9.4572 -10.1817 -0.9553 8 -25.4624 -3.5952 14.0692 -4.9961 9 6.9556 -1.2534 -8.8118 -1.0365 10 -19.9005 -1.3286 -11.9402 -11.0564 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.3750 -0.0167 -0.0822 0.4739 0.3159 2 -0.4034 -0.0157 -0.0663 0.4855 0.3237 3 -0.0444 -0.0018 -0.0095 0.0558 0.0372 4 -0.0402 -0.0002 -0.0092 0.0495 0.0330 5 -0.0111 -0.0005 -0.0030 0.0146 0.0097 6 -0.0027 -0.0008 -0.0019 0.0053 0.0036 7 -0.0130 -0.0012 -0.0020 0.0162 0.0108 8 -0.0244 -0.0020 -0.0057 0.0322 0.0214 9 -0.0124 0.0000 -0.0017 0.0142 0.0094 10 -0.0340 0.0000 -0.0017 0.0357 0.0238 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 3.7147 eV 333.77 nm f=0.3315 =0.000 112 -> 114 0.38371 113 -> 114 0.58031 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -1795.52704169 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 3.9260 eV 315.80 nm f=0.3394 =0.000 112 -> 114 0.58899 113 -> 114 -0.35719 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.2042 eV 294.90 nm f=0.0390 =0.000 111 -> 114 0.69285 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.2642 eV 290.76 nm f=0.0345 =0.000 109 -> 114 0.23250 110 -> 114 0.34281 113 -> 115 0.53943 113 -> 117 0.13439 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.2762 eV 289.94 nm f=0.0102 =0.000 109 -> 114 -0.14892 110 -> 114 0.61780 113 -> 115 -0.28672 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 4.4236 eV 280.28 nm f=0.0038 =0.000 109 -> 114 -0.10112 113 -> 116 0.69599 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 4.4672 eV 277.54 nm f=0.0113 =0.000 108 -> 114 0.69608 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 4.5655 eV 271.57 nm f=0.0224 =0.000 107 -> 114 -0.13312 109 -> 114 0.29983 113 -> 115 -0.21568 113 -> 117 0.53751 113 -> 119 0.15568 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 4.6836 eV 264.72 nm f=0.0099 =0.000 106 -> 114 0.58650 107 -> 114 0.35103 112 -> 115 -0.15447 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 4.6916 eV 264.27 nm f=0.0248 =0.000 106 -> 114 0.18488 109 -> 114 -0.16000 112 -> 115 0.60284 113 -> 117 0.12034 113 -> 118 -0.14437 113 -> 119 0.17138 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.57819 -24.53744 -24.53206 -18.98036 -14.27906 Alpha occ. eigenvalues -- -14.21812 -14.18615 -14.18485 -14.18262 -10.15772 Alpha occ. eigenvalues -- -10.15470 -10.14708 -10.12934 -10.12688 -10.11447 Alpha occ. eigenvalues -- -10.11184 -10.10399 -10.10317 -10.10259 -10.09175 Alpha occ. eigenvalues -- -10.09045 -10.08807 -10.08202 -10.08142 -10.08031 Alpha occ. eigenvalues -- -10.07580 -10.07572 -10.07446 -10.07054 -10.06981 Alpha occ. eigenvalues -- -10.04899 -7.93524 -5.84622 -5.84219 -5.83874 Alpha occ. eigenvalues -- -1.22607 -1.22307 -1.06210 -1.02043 -0.94362 Alpha occ. eigenvalues -- -0.89096 -0.88034 -0.85258 -0.84916 -0.82684 Alpha occ. eigenvalues -- -0.79901 -0.77723 -0.77263 -0.74719 -0.73989 Alpha occ. eigenvalues -- -0.73865 -0.71732 -0.70049 -0.64687 -0.63287 Alpha occ. eigenvalues -- -0.61241 -0.61114 -0.60626 -0.59953 -0.58142 Alpha occ. eigenvalues -- -0.57256 -0.55908 -0.54160 -0.53154 -0.51730 Alpha occ. eigenvalues -- -0.51531 -0.51052 -0.49270 -0.48947 -0.47300 Alpha occ. eigenvalues -- -0.47109 -0.45488 -0.44935 -0.44799 -0.43782 Alpha occ. eigenvalues -- -0.43693 -0.42904 -0.42446 -0.41806 -0.41386 Alpha occ. eigenvalues -- -0.40882 -0.40688 -0.40572 -0.40446 -0.39589 Alpha occ. eigenvalues -- -0.38710 -0.37963 -0.37780 -0.36848 -0.36469 Alpha occ. eigenvalues -- -0.35190 -0.35004 -0.34746 -0.34138 -0.33947 Alpha occ. eigenvalues -- -0.33886 -0.33689 -0.33352 -0.33266 -0.32433 Alpha occ. eigenvalues -- -0.31434 -0.30776 -0.28773 -0.28176 -0.27069 Alpha occ. eigenvalues -- -0.26841 -0.26727 -0.26003 -0.25771 -0.25306 Alpha occ. eigenvalues -- -0.25012 -0.23740 -0.21619 Alpha virt. eigenvalues -- -0.09614 -0.06528 -0.05395 -0.05009 -0.04386 Alpha virt. eigenvalues -- -0.04149 -0.02084 -0.01092 -0.00848 -0.00633 Alpha virt. eigenvalues -- -0.00360 -0.00215 0.00149 0.00503 0.00739 Alpha virt. eigenvalues -- 0.00969 0.01809 0.02012 0.02321 0.02555 Alpha virt. eigenvalues -- 0.02570 0.02888 0.03427 0.04043 0.04171 Alpha virt. eigenvalues -- 0.04587 0.04762 0.04902 0.05097 0.05649 Alpha virt. eigenvalues -- 0.05946 0.06206 0.06339 0.06638 0.06772 Alpha virt. eigenvalues -- 0.07223 0.07322 0.07767 0.08284 0.08615 Alpha virt. eigenvalues -- 0.08713 0.09080 0.09152 0.09301 0.09730 Alpha virt. eigenvalues -- 0.10163 0.10222 0.10293 0.10515 0.10776 Alpha virt. eigenvalues -- 0.11072 0.11228 0.11405 0.11642 0.11876 Alpha virt. eigenvalues -- 0.11993 0.12085 0.12108 0.12299 0.12419 Alpha virt. eigenvalues -- 0.12627 0.12739 0.13044 0.13072 0.13291 Alpha virt. eigenvalues -- 0.13593 0.13684 0.13803 0.14114 0.14204 Alpha virt. eigenvalues -- 0.14309 0.14709 0.14906 0.14992 0.15133 Alpha virt. eigenvalues -- 0.15719 0.15827 0.15987 0.16066 0.16168 Alpha virt. eigenvalues -- 0.16386 0.16546 0.16669 0.17028 0.17103 Alpha virt. eigenvalues -- 0.17524 0.17658 0.17907 0.18045 0.18142 Alpha virt. eigenvalues -- 0.18568 0.18806 0.19004 0.19104 0.19268 Alpha virt. eigenvalues -- 0.19403 0.19821 0.20034 0.20239 0.20356 Alpha virt. eigenvalues -- 0.20576 0.20793 0.21239 0.21503 0.21613 Alpha virt. eigenvalues -- 0.22008 0.22209 0.22520 0.22543 0.22877 Alpha virt. eigenvalues -- 0.22973 0.23325 0.23479 0.23599 0.23836 Alpha virt. eigenvalues -- 0.24013 0.24293 0.24629 0.24855 0.24895 Alpha virt. eigenvalues -- 0.25125 0.25280 0.25473 0.25554 0.25812 Alpha virt. eigenvalues -- 0.26003 0.26346 0.26526 0.26670 0.26766 Alpha virt. eigenvalues -- 0.27220 0.27369 0.27535 0.27726 0.27898 Alpha virt. eigenvalues -- 0.27946 0.28246 0.28453 0.28736 0.28808 Alpha virt. eigenvalues -- 0.29264 0.29559 0.29646 0.30123 0.30199 Alpha virt. eigenvalues -- 0.30546 0.30740 0.30805 0.30928 0.31615 Alpha virt. eigenvalues -- 0.31806 0.32152 0.32398 0.32646 0.32913 Alpha virt. eigenvalues -- 0.33093 0.33421 0.33808 0.34371 0.34487 Alpha virt. eigenvalues -- 0.34781 0.35010 0.35305 0.35649 0.35859 Alpha virt. eigenvalues -- 0.36223 0.36386 0.36560 0.36919 0.37156 Alpha virt. eigenvalues -- 0.37533 0.38179 0.38377 0.38651 0.38844 Alpha virt. eigenvalues -- 0.38949 0.39390 0.39778 0.40079 0.40236 Alpha virt. eigenvalues -- 0.40306 0.40647 0.40988 0.41218 0.41434 Alpha virt. eigenvalues -- 0.41784 0.42107 0.42627 0.42903 0.43243 Alpha virt. eigenvalues -- 0.43558 0.43917 0.44314 0.44565 0.44940 Alpha virt. eigenvalues -- 0.45406 0.45567 0.45935 0.46074 0.46291 Alpha virt. eigenvalues -- 0.46493 0.46756 0.47177 0.47709 0.48183 Alpha virt. eigenvalues -- 0.48772 0.48932 0.49091 0.49309 0.49526 Alpha virt. eigenvalues -- 0.50337 0.50686 0.51003 0.51460 0.51562 Alpha virt. eigenvalues -- 0.51769 0.52264 0.52574 0.52808 0.52942 Alpha virt. eigenvalues -- 0.53599 0.53955 0.54437 0.54568 0.54823 Alpha virt. eigenvalues -- 0.55056 0.55514 0.55981 0.56464 0.56554 Alpha virt. eigenvalues -- 0.56831 0.57132 0.57591 0.57894 0.58032 Alpha virt. eigenvalues -- 0.58269 0.58930 0.59410 0.59548 0.59799 Alpha virt. eigenvalues -- 0.60077 0.60451 0.60637 0.60688 0.61009 Alpha virt. eigenvalues -- 0.61753 0.61962 0.62375 0.62490 0.62771 Alpha virt. eigenvalues -- 0.63424 0.64079 0.64439 0.64567 0.64844 Alpha virt. eigenvalues -- 0.65349 0.65860 0.66059 0.66201 0.66564 Alpha virt. eigenvalues -- 0.66786 0.67234 0.67428 0.67652 0.68205 Alpha virt. eigenvalues -- 0.68379 0.68532 0.68954 0.69338 0.69618 Alpha virt. eigenvalues -- 0.70437 0.70845 0.71059 0.71559 0.71761 Alpha virt. eigenvalues -- 0.71895 0.72289 0.72506 0.72923 0.73246 Alpha virt. eigenvalues -- 0.73323 0.73843 0.74066 0.74431 0.74632 Alpha virt. eigenvalues -- 0.74941 0.75125 0.75422 0.75936 0.76158 Alpha virt. eigenvalues -- 0.76498 0.76911 0.76970 0.77661 0.77854 Alpha virt. eigenvalues -- 0.78168 0.78675 0.79484 0.79541 0.79776 Alpha virt. eigenvalues -- 0.80133 0.80511 0.80858 0.81315 0.81504 Alpha virt. eigenvalues -- 0.81865 0.82264 0.82555 0.82855 0.83086 Alpha virt. eigenvalues -- 0.83431 0.84042 0.84426 0.84497 0.84639 Alpha virt. eigenvalues -- 0.85635 0.85801 0.86142 0.86399 0.86891 Alpha virt. eigenvalues -- 0.87167 0.87445 0.87582 0.87712 0.88231 Alpha virt. eigenvalues -- 0.88827 0.89042 0.89581 0.89664 0.89945 Alpha virt. eigenvalues -- 0.90159 0.91055 0.91165 0.91679 0.91727 Alpha virt. eigenvalues -- 0.91957 0.92076 0.92562 0.92777 0.92832 Alpha virt. eigenvalues -- 0.93551 0.93848 0.94164 0.94200 0.94702 Alpha virt. eigenvalues -- 0.95517 0.95894 0.96166 0.96360 0.96498 Alpha virt. eigenvalues -- 0.96742 0.97290 0.97732 0.98128 0.98625 Alpha virt. eigenvalues -- 0.99124 0.99735 1.00023 1.00439 1.00602 Alpha virt. eigenvalues -- 1.01546 1.01668 1.02333 1.02827 1.03209 Alpha virt. eigenvalues -- 1.03397 1.04191 1.04447 1.04889 1.05318 Alpha virt. eigenvalues -- 1.05695 1.06225 1.06609 1.06960 1.07509 Alpha virt. eigenvalues -- 1.08307 1.08903 1.09176 1.09643 1.10497 Alpha virt. eigenvalues -- 1.10983 1.11345 1.11804 1.12199 1.12429 Alpha virt. eigenvalues -- 1.13551 1.13667 1.14740 1.15055 1.16023 Alpha virt. eigenvalues -- 1.16389 1.16725 1.16943 1.17161 1.17642 Alpha virt. eigenvalues -- 1.18513 1.18587 1.19612 1.19659 1.20419 Alpha virt. eigenvalues -- 1.20612 1.21650 1.21774 1.22117 1.22895 Alpha virt. eigenvalues -- 1.23304 1.23594 1.24169 1.25286 1.25610 Alpha virt. eigenvalues -- 1.26358 1.27117 1.27375 1.27820 1.28526 Alpha virt. eigenvalues -- 1.28810 1.29289 1.29444 1.30304 1.30614 Alpha virt. eigenvalues -- 1.30874 1.31441 1.32146 1.32977 1.33307 Alpha virt. eigenvalues -- 1.33615 1.34521 1.35236 1.35712 1.36461 Alpha virt. eigenvalues -- 1.37211 1.37277 1.38153 1.38788 1.39600 Alpha virt. eigenvalues -- 1.40376 1.40743 1.41337 1.41869 1.42809 Alpha virt. eigenvalues -- 1.43630 1.43728 1.44142 1.44570 1.45267 Alpha virt. eigenvalues -- 1.45485 1.46002 1.46680 1.47161 1.47590 Alpha virt. eigenvalues -- 1.47996 1.48332 1.48595 1.49376 1.51128 Alpha virt. eigenvalues -- 1.51760 1.52459 1.52801 1.53552 1.53860 Alpha virt. eigenvalues -- 1.54880 1.55623 1.55664 1.56235 1.57056 Alpha virt. eigenvalues -- 1.57814 1.58874 1.58950 1.59839 1.61098 Alpha virt. eigenvalues -- 1.61691 1.62409 1.62560 1.63647 1.64377 Alpha virt. eigenvalues -- 1.64734 1.65943 1.66626 1.67072 1.68372 Alpha virt. eigenvalues -- 1.69639 1.70128 1.70210 1.71808 1.72791 Alpha virt. eigenvalues -- 1.73881 1.74434 1.74954 1.75779 1.75965 Alpha virt. eigenvalues -- 1.76759 1.77451 1.79308 1.80073 1.81338 Alpha virt. eigenvalues -- 1.81630 1.82143 1.82844 1.83717 1.85201 Alpha virt. eigenvalues -- 1.85767 1.86040 1.86825 1.88477 1.89546 Alpha virt. eigenvalues -- 1.90372 1.90653 1.91363 1.92917 1.93284 Alpha virt. eigenvalues -- 1.93990 1.94722 1.95274 1.95996 1.97133 Alpha virt. eigenvalues -- 1.97723 1.98929 2.00270 2.00600 2.01251 Alpha virt. eigenvalues -- 2.01567 2.02216 2.03903 2.04664 2.06087 Alpha virt. eigenvalues -- 2.06178 2.07189 2.07920 2.08489 2.09346 Alpha virt. eigenvalues -- 2.10957 2.11538 2.12224 2.12401 2.12680 Alpha virt. eigenvalues -- 2.14286 2.14869 2.16854 2.17131 2.19167 Alpha virt. eigenvalues -- 2.20582 2.20687 2.21526 2.23099 2.24873 Alpha virt. eigenvalues -- 2.26176 2.27243 2.28019 2.28682 2.30189 Alpha virt. eigenvalues -- 2.31930 2.33084 2.33870 2.33925 2.34516 Alpha virt. eigenvalues -- 2.35081 2.36606 2.39846 2.40005 2.41725 Alpha virt. eigenvalues -- 2.42354 2.43272 2.44583 2.45084 2.47109 Alpha virt. eigenvalues -- 2.47894 2.48887 2.50619 2.51870 2.52738 Alpha virt. eigenvalues -- 2.53435 2.53989 2.55528 2.56259 2.57054 Alpha virt. eigenvalues -- 2.57802 2.58560 2.60633 2.61227 2.61647 Alpha virt. eigenvalues -- 2.62291 2.62742 2.64823 2.66264 2.68197 Alpha virt. eigenvalues -- 2.68972 2.69097 2.69753 2.71479 2.73366 Alpha virt. eigenvalues -- 2.75753 2.77421 2.80319 2.80479 2.80879 Alpha virt. eigenvalues -- 2.81453 2.83216 2.83617 2.84380 2.85617 Alpha virt. eigenvalues -- 2.86914 2.88448 2.89389 2.90065 2.90428 Alpha virt. eigenvalues -- 2.90791 2.91875 2.93251 2.93898 2.94610 Alpha virt. eigenvalues -- 2.95033 2.95445 2.96112 2.96861 2.97712 Alpha virt. eigenvalues -- 2.99119 2.99314 3.00028 3.01059 3.02179 Alpha virt. eigenvalues -- 3.03000 3.03435 3.03779 3.05060 3.05826 Alpha virt. eigenvalues -- 3.08075 3.09031 3.10732 3.11899 3.12638 Alpha virt. eigenvalues -- 3.13077 3.14331 3.15135 3.15166 3.16072 Alpha virt. eigenvalues -- 3.17361 3.18107 3.18852 3.19015 3.20402 Alpha virt. eigenvalues -- 3.21040 3.22850 3.23036 3.24103 3.24698 Alpha virt. eigenvalues -- 3.25209 3.26908 3.27417 3.28019 3.29724 Alpha virt. eigenvalues -- 3.30145 3.31928 3.33573 3.34396 3.34943 Alpha virt. eigenvalues -- 3.35525 3.36712 3.37816 3.38455 3.38889 Alpha virt. eigenvalues -- 3.38944 3.39780 3.40673 3.41345 3.42375 Alpha virt. eigenvalues -- 3.42753 3.43730 3.44635 3.44996 3.45588 Alpha virt. eigenvalues -- 3.45832 3.47221 3.47327 3.47614 3.48334 Alpha virt. eigenvalues -- 3.48623 3.49477 3.50048 3.50295 3.50599 Alpha virt. eigenvalues -- 3.51168 3.51340 3.52935 3.53375 3.53721 Alpha virt. eigenvalues -- 3.53964 3.54682 3.54850 3.56081 3.57406 Alpha virt. eigenvalues -- 3.57646 3.59064 3.59667 3.59879 3.60358 Alpha virt. eigenvalues -- 3.61100 3.61855 3.62541 3.63028 3.63539 Alpha virt. eigenvalues -- 3.64075 3.64296 3.65048 3.65795 3.66381 Alpha virt. eigenvalues -- 3.67252 3.67490 3.68606 3.69066 3.69830 Alpha virt. eigenvalues -- 3.69945 3.70552 3.71021 3.71268 3.71998 Alpha virt. eigenvalues -- 3.72501 3.73147 3.73297 3.74309 3.75207 Alpha virt. eigenvalues -- 3.75853 3.75897 3.76764 3.78035 3.78688 Alpha virt. eigenvalues -- 3.79268 3.80418 3.80755 3.81035 3.81874 Alpha virt. eigenvalues -- 3.82118 3.82272 3.83908 3.85032 3.85710 Alpha virt. eigenvalues -- 3.86636 3.87291 3.88224 3.88861 3.89370 Alpha virt. eigenvalues -- 3.90187 3.90787 3.91527 3.92413 3.92735 Alpha virt. eigenvalues -- 3.94394 3.95166 3.96329 3.96699 3.97627 Alpha virt. eigenvalues -- 3.98630 4.00375 4.01057 4.02853 4.03890 Alpha virt. eigenvalues -- 4.05143 4.05736 4.06823 4.08751 4.11284 Alpha virt. eigenvalues -- 4.11911 4.12778 4.13500 4.13920 4.14637 Alpha virt. eigenvalues -- 4.15740 4.16134 4.17580 4.18077 4.19428 Alpha virt. eigenvalues -- 4.20407 4.21373 4.23195 4.23940 4.24744 Alpha virt. eigenvalues -- 4.26629 4.27662 4.28623 4.29610 4.30646 Alpha virt. eigenvalues -- 4.31479 4.33134 4.34234 4.37854 4.40971 Alpha virt. eigenvalues -- 4.47148 4.47339 4.49777 4.53170 4.60908 Alpha virt. eigenvalues -- 4.61291 4.62251 4.64962 4.65779 4.67206 Alpha virt. eigenvalues -- 4.70627 4.77932 4.79357 4.82082 4.88783 Alpha virt. eigenvalues -- 4.90031 4.90415 4.92288 4.92684 4.95728 Alpha virt. eigenvalues -- 4.96102 5.04999 5.11125 5.12536 5.12766 Alpha virt. eigenvalues -- 5.13975 5.15224 5.17455 5.19487 5.20213 Alpha virt. eigenvalues -- 5.20585 5.23434 5.25336 5.27422 5.27484 Alpha virt. eigenvalues -- 5.33358 5.34768 5.36914 5.39366 5.40334 Alpha virt. eigenvalues -- 5.42553 5.45403 5.49668 5.50666 5.57185 Alpha virt. eigenvalues -- 5.63405 5.66890 5.68995 5.75895 5.76768 Alpha virt. eigenvalues -- 5.82563 5.86532 6.03233 6.04919 6.46494 Alpha virt. eigenvalues -- 6.58073 6.61128 6.74017 6.87957 6.98846 Alpha virt. eigenvalues -- 7.14763 7.24259 7.35195 7.42016 7.65255 Alpha virt. eigenvalues -- 8.20033 8.23654 8.26666 8.28063 8.28268 Alpha virt. eigenvalues -- 8.30869 8.31461 8.33690 8.36659 8.42952 Alpha virt. eigenvalues -- 8.44957 8.45108 8.45431 8.47706 8.49622 Alpha virt. eigenvalues -- 8.52830 8.53441 8.54974 8.55422 8.55971 Alpha virt. eigenvalues -- 8.58085 8.58216 8.59470 8.59891 8.61690 Alpha virt. eigenvalues -- 8.62507 8.63841 8.66586 8.68317 8.68472 Alpha virt. eigenvalues -- 8.69652 8.71229 8.71457 8.72463 8.73758 Alpha virt. eigenvalues -- 8.74850 8.76806 8.78980 8.80318 8.80779 Alpha virt. eigenvalues -- 8.82477 8.82955 8.85359 8.85772 8.88478 Alpha virt. eigenvalues -- 8.89596 8.92174 8.94908 8.97468 8.97653 Alpha virt. eigenvalues -- 8.98727 9.18000 9.23913 9.33519 9.34649 Alpha virt. eigenvalues -- 9.37694 9.44126 9.44990 9.70871 9.76250 Alpha virt. eigenvalues -- 9.97322 10.00466 17.52347 17.94621 18.03146 Alpha virt. eigenvalues -- 23.83864 23.87054 24.01271 24.07380 24.11521 Alpha virt. eigenvalues -- 24.13864 24.14997 24.15992 24.17178 24.19182 Alpha virt. eigenvalues -- 24.20265 24.20275 24.22369 24.24675 24.29015 Alpha virt. eigenvalues -- 24.29880 24.31435 24.32743 24.34576 24.38605 Alpha virt. eigenvalues -- 24.38844 24.42515 35.80508 35.82132 35.93019 Alpha virt. eigenvalues -- 35.97428 36.06000 50.43894 67.20679 67.26854 Alpha virt. eigenvalues -- 190.05850 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 21.231729 -0.005847 0.000024 0.008456 -0.106054 -0.075177 2 F -0.005847 9.317471 -0.001334 -0.001328 -0.029150 0.000276 3 F 0.000024 -0.001334 9.381656 0.000034 0.000430 -0.000002 4 O 0.008456 -0.001328 0.000034 8.575514 -0.060324 -0.010869 5 N -0.106054 -0.029150 0.000430 -0.060324 6.693759 -0.004189 6 N -0.075177 0.000276 -0.000002 -0.010869 -0.004189 7.650742 7 N -0.013336 0.001078 -0.000005 0.046314 0.081769 0.004133 8 N -0.002218 0.002586 0.000204 -0.003135 -0.046441 -0.000344 9 N 0.000065 0.000000 0.000000 0.000000 0.000000 -0.000017 10 C -0.479624 -0.144682 -0.001160 0.209717 0.079804 0.028370 11 C 0.635917 -0.088715 0.001503 -0.071756 -0.118487 -0.510752 12 C 1.376585 0.116117 0.002191 0.128253 -1.085049 0.187536 13 C -0.402965 -0.096163 0.004837 -0.156750 0.177087 0.094740 14 C -0.374393 0.016719 -0.000708 0.085576 -0.026323 0.150300 15 C -4.077528 0.037632 0.000046 0.113100 -0.059547 -0.304439 16 C -0.299538 0.104912 -0.007951 0.004618 0.226877 0.043788 17 C -0.044170 0.010478 -0.089157 -0.235889 0.239433 -0.035646 18 C 4.351351 0.004535 -0.000002 -0.053472 -0.063368 0.084673 19 C -0.009666 0.084387 -0.159032 0.015427 0.104630 -0.001960 20 C 0.016575 -0.011654 -0.118475 0.002142 -0.028312 -0.010733 21 C 0.034997 -0.034561 -0.003450 -0.038306 0.361865 0.007123 22 C -4.299632 -0.003258 -0.000001 0.014568 0.018671 0.182528 23 C -0.018778 0.045544 0.364169 0.005230 0.034895 0.000777 24 C 0.576392 0.000221 0.000000 -0.022277 0.000472 -0.112135 25 C -0.000442 0.000931 0.000164 0.020643 -0.031457 0.002111 26 C -0.430767 0.000049 0.000000 -0.003987 -0.002888 0.034406 27 C 0.426722 -0.000033 0.000000 0.011303 -0.000236 0.121635 28 C 0.008935 0.000002 0.000000 -0.000970 -0.000287 -0.006507 29 C 0.002788 -0.000004 0.000000 0.009288 -0.000325 -0.018552 30 C -0.067253 0.000001 0.000000 0.000518 0.000008 0.041458 31 C -0.019984 0.000000 0.000000 0.000092 0.000007 0.006440 32 H -0.289447 0.028920 -0.000072 -0.013915 -0.028065 -0.009988 33 H -0.080237 0.003477 -0.000033 0.031752 0.011194 -0.019235 34 H -0.215690 -0.042575 -0.000119 0.006199 0.193015 0.007521 35 H 0.005810 -0.000704 0.000067 -0.005364 0.002250 -0.004725 36 H -0.044331 -0.000022 -0.001263 0.001285 0.008933 0.022440 37 H 0.021039 -0.000048 0.000011 0.005401 -0.003137 0.005104 38 H 0.008412 -0.000970 0.000105 0.103594 0.000621 -0.001702 39 H -0.008653 0.001457 -0.003912 0.018349 0.004762 0.004988 40 H 0.001752 -0.021446 -0.012525 -0.000261 0.000108 -0.000042 41 H 0.000276 0.000219 -0.016020 -0.000851 -0.003522 -0.000100 42 H 0.004452 0.005613 -0.000192 -0.000664 -0.030470 0.000005 43 H -0.255908 -0.000122 0.000000 0.000056 -0.001092 -0.018403 44 H -0.000039 -0.000109 -0.000050 0.001298 0.029584 0.000082 45 H 0.002520 0.000005 0.000000 0.000016 0.000074 0.015421 46 H 0.001238 0.000012 0.000000 0.004352 -0.000936 -0.000100 47 H 0.001715 0.000000 0.000000 -0.000003 0.000000 -0.001457 48 H 0.000964 0.000000 0.000000 -0.000181 0.000018 -0.000270 7 8 9 10 11 12 1 S -0.013336 -0.002218 0.000065 -0.479624 0.635917 1.376585 2 F 0.001078 0.002586 0.000000 -0.144682 -0.088715 0.116117 3 F -0.000005 0.000204 0.000000 -0.001160 0.001503 0.002191 4 O 0.046314 -0.003135 0.000000 0.209717 -0.071756 0.128253 5 N 0.081769 -0.046441 0.000000 0.079804 -0.118487 -1.085049 6 N 0.004133 -0.000344 -0.000017 0.028370 -0.510752 0.187536 7 N 7.320720 0.022204 0.000000 -0.112330 -0.102531 -0.519412 8 N 0.022204 6.784323 0.000000 0.018820 -0.000665 0.040337 9 N 0.000000 0.000000 6.444841 -0.000006 0.000021 0.000000 10 C -0.112330 0.018820 -0.000006 14.401917 -1.627600 -3.035664 11 C -0.102531 -0.000665 0.000021 -1.627600 11.490436 -0.203294 12 C -0.519412 0.040337 0.000000 -3.035664 -0.203294 17.852728 13 C 0.201059 0.017393 -0.000001 2.052805 -2.391763 -2.157149 14 C 0.007769 0.001064 0.000004 0.171162 -0.900445 -0.280294 15 C -0.015251 0.003479 0.000068 -1.808536 0.927853 -0.631558 16 C 0.096669 0.019679 0.000000 -0.975007 -1.316600 -0.948799 17 C 0.074926 -0.001486 0.000000 -0.583263 -0.091785 -2.045950 18 C -0.028367 -0.001507 -0.000131 -0.904352 1.179774 0.585340 19 C -0.036703 -0.015849 0.000000 -0.671170 0.295185 -0.306161 20 C -0.025129 -0.008644 0.000000 -0.010797 0.370095 0.196817 21 C -0.061129 0.289912 0.000000 0.017774 -0.188172 -0.730791 22 C 0.017525 0.000599 0.000562 0.257659 -0.975701 -0.465595 23 C 0.051779 0.007893 0.000000 -0.723243 -0.277724 -0.410297 24 C -0.003861 0.000022 0.044407 -0.055698 0.106095 0.000730 25 C 0.272522 0.345489 0.000000 -0.026610 0.020106 0.096689 26 C -0.000614 0.000006 0.002062 -0.063090 0.014940 0.038983 27 C 0.001474 -0.000146 -0.016169 0.032101 0.031239 0.019296 28 C -0.000289 0.000001 -0.022827 -0.016219 0.020979 0.012971 29 C 0.001581 -0.000015 0.015803 0.004639 -0.035339 -0.014738 30 C 0.000278 -0.000001 0.560489 0.013703 -0.013127 -0.002331 31 C 0.000038 0.000000 0.097115 0.002905 -0.007527 -0.000974 32 H -0.002703 0.001348 0.000000 -0.480425 0.378617 0.017178 33 H 0.024949 0.011075 -0.000002 0.262676 0.015743 -0.126036 34 H 0.079161 -0.006922 0.000000 -0.124344 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-0.000050 0.000000 0.000000 0.000000 0.000000 4 O 0.000056 0.001298 0.000016 0.004352 -0.000003 -0.000181 5 N -0.001092 0.029584 0.000074 -0.000936 0.000000 0.000018 6 N -0.018403 0.000082 0.015421 -0.000100 -0.001457 -0.000270 7 N 0.000221 -0.038944 -0.000035 0.000135 -0.000001 -0.000028 8 N 0.000030 -0.004515 -0.000005 -0.000020 0.000000 0.000000 9 N 0.000039 0.000000 -0.000555 -0.000433 -0.000378 -0.000839 10 C -0.015178 -0.005458 0.003849 -0.004838 -0.000305 -0.000283 11 C 0.005723 -0.001588 -0.004265 -0.011660 0.000202 -0.000032 12 C -0.005531 0.019550 0.002604 0.009136 -0.000092 -0.000135 13 C 0.008680 -0.000538 -0.000849 0.002473 0.000036 -0.000129 14 C -0.004469 0.000167 0.000470 -0.009945 0.000034 0.001449 15 C 0.079510 -0.000393 -0.038064 -0.051532 0.006869 0.008710 16 C 0.005683 0.002482 -0.000325 0.000402 0.000011 -0.000014 17 C -0.002112 0.000525 0.000269 -0.000194 -0.000016 -0.000143 18 C -0.241567 -0.000351 0.050590 0.030617 0.013863 0.007697 19 C 0.000456 0.005498 -0.000011 -0.000174 0.000000 0.000003 20 C -0.000210 -0.002604 0.000019 -0.000033 -0.000001 -0.000011 21 C -0.001267 -0.041362 0.000170 0.000155 -0.000005 -0.000007 22 C 0.615286 0.000198 -0.059659 0.038832 0.017403 0.001052 23 C 0.000122 -0.002425 -0.000004 0.000071 0.000000 -0.000003 24 C -0.108705 -0.000016 -0.014374 -0.062254 0.073627 0.057776 25 C 0.000222 0.368546 -0.000011 0.000190 0.000001 -0.000007 26 C 0.111602 -0.000009 0.333212 -0.021119 0.044069 0.016318 27 C -0.038131 0.000019 -0.001574 0.326219 -0.002715 0.024005 28 C -0.038727 -0.000001 0.130853 -0.054001 0.154114 0.048502 29 C 0.015210 0.000035 -0.049249 0.156802 0.057758 0.193435 30 C 0.015507 0.000005 -0.014439 -0.025527 0.058012 0.045217 31 C 0.001418 0.000000 0.035371 0.017751 -0.120920 -0.094586 32 H 0.012626 -0.000223 -0.001194 0.000573 0.000038 -0.000039 33 H -0.008408 -0.004426 0.000112 -0.000969 -0.000043 -0.000032 34 H 0.006838 0.003077 -0.000585 -0.000017 0.000017 0.000003 35 H -0.000833 0.000008 0.000427 -0.004765 -0.000030 0.000357 36 H -0.000458 -0.000012 0.000045 -0.000197 -0.000003 0.000040 37 H -0.000742 -0.000014 0.000187 0.000828 -0.000002 -0.000024 38 H -0.000121 -0.003438 0.000065 -0.002703 0.000000 0.000115 39 H -0.000017 -0.000107 0.000013 0.000173 -0.000001 0.000006 40 H -0.000009 0.000101 0.000000 -0.000007 0.000000 0.000000 41 H 0.000006 -0.000056 -0.000001 -0.000004 0.000000 0.000000 42 H -0.000173 -0.001674 0.000014 0.000003 0.000000 0.000000 43 H 0.624555 0.000008 -0.049352 0.001592 0.005175 -0.000817 44 H 0.000008 0.422630 0.000001 0.000036 0.000000 -0.000001 45 H -0.049352 0.000001 0.411959 -0.008197 -0.016586 0.004537 46 H 0.001592 0.000036 -0.008197 0.378049 0.003704 -0.015348 47 H 0.005175 0.000000 -0.016586 0.003704 0.377298 -0.003247 48 H -0.000817 -0.000001 0.004537 -0.015348 -0.003247 0.370141 Mulliken charges: 1 1 S -1.097038 2 F -0.299916 3 F -0.339978 4 O -0.742790 5 N 0.459395 6 N -0.549253 7 N -0.373140 8 N -0.486496 9 N -0.124117 10 C 0.086367 11 C -0.345522 12 C -1.076368 13 C 0.248404 14 C -1.004558 15 C 2.105278 16 C 0.191156 17 C -0.048354 18 C -0.877606 19 C -0.112928 20 C -0.346348 21 C 0.145879 22 C 0.955401 23 C -0.353172 24 C 0.418744 25 C 0.091711 26 C -0.226461 27 C -0.391730 28 C -0.486591 29 C -0.516617 30 C 1.242832 31 C -1.463235 32 H 0.292038 33 H 0.337174 34 H 0.421417 35 H 0.268508 36 H 0.223164 37 H 0.303564 38 H 0.493042 39 H 0.361651 40 H 0.309216 41 H 0.311112 42 H 0.224013 43 H 0.281789 44 H 0.254507 45 H 0.266534 46 H 0.301634 47 H 0.331858 48 H 0.335828 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -1.097038 2 F -0.299916 3 F -0.339978 4 O -0.249749 5 N 0.459395 6 N -0.549253 7 N -0.373140 8 N -0.486496 9 N -0.124117 10 C 0.086367 11 C -0.053484 12 C -0.317776 13 C 0.248404 14 C -0.209322 15 C 2.105278 16 C 0.191156 17 C 0.313296 18 C -0.877606 19 C 0.196288 20 C -0.035236 21 C 0.369893 22 C 1.237190 23 C -0.353172 24 C 0.418744 25 C 0.346218 26 C 0.040074 27 C -0.090096 28 C -0.154733 29 C -0.180789 30 C 1.242832 31 C -1.463235 Electronic spatial extent (au): = 17583.6243 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.6582 Y= -3.3321 Z= 5.8336 Tot= 8.7834 Quadrupole moment (field-independent basis, Debye-Ang): XX= -270.8900 YY= -190.6032 ZZ= -168.3934 XY= -0.1220 XZ= 29.1471 YZ= -5.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.9278 YY= 19.3590 ZZ= 41.5688 XY= -0.1220 XZ= 29.1471 YZ= -5.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -705.7725 YYY= 17.3175 ZZZ= -28.7780 XYY= 13.2396 XXY= -116.1508 XXZ= 254.9526 XZZ= -29.8051 YZZ= 13.0331 YYZ= -35.4495 XYZ= 34.0873 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28286.8771 YYYY= -2605.4633 ZZZZ= -2028.0257 XXXY= -103.5853 XXXZ= 2046.2410 YYYX= 555.0321 YYYZ= -45.3234 ZZZX= 138.1569 ZZZY= 49.4663 XXYY= -3936.8904 XXZZ= -3653.4894 YYZZ= -797.3608 XXYZ= 17.5860 YYXZ= 82.7769 ZZXY= 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AWAIT PERFECTION, MY BOOK WOULD NEVER BE FINISHED. -- HISTORY OF CHINESE WRITING TAI T'UNG, 13TH CENTURY Job cpu time: 1 days 12 hours 46 minutes 41.5 seconds. File lengths (MBytes): RWF= 2105 Int= 0 D2E= 0 Chk= 361 Scr= 1 Normal termination of Gaussian 09 at Wed Jun 14 03:46:37 2023.