Varied Molecules ASA basis set: Huzinaga 3 8 12-methylpropane 14 34 1 1 0.803291000000 3.75796125733 -1.66092269020 -0.479293659127 3 0.549160553236 0.163751308505 2.87196102381 0.365304554561 0.397249419825 4.073702561046E-02 2 6 6.54956600000 2.75806604074 0.00000000000 0.187408283685 4 0.273985250533 5.85693165068 18.3353235047 93.0795347446 4.47185704470 0.997142689113 0.959167274046 0.121398992137 3 1 0.805985000000 2.81040597042 0.00000000000 2.23838837032 3 0.549160553236 0.163751308505 2.87196102381 0.366529677798 0.398581676674 4.087364552404E-02 4 1 0.803291000000 3.75796125733 1.66092269020 -0.479293659127 3 0.549160553236 0.163751308505 2.87196102381 0.365304554561 0.397249419825 4.073702561046E-02 5 6 6.32830200000 0.00000000000 0.00000000000 -0.742978653642 4 0.273985250533 5.85693165068 18.3353235047 93.0795347446 4.32078429009 0.963456215847 0.926763724295 0.117297769766 6 1 0.785297000000 0.00000000000 0.00000000000 -2.79460729424 3 0.549160553236 0.163751308505 2.87196102381 0.357121604479 0.388350893562 3.982450195610E-02 7 6 6.54956600000 -1.37903302037 2.38855525703 0.187408283685 4 0.273985250533 5.85693165068 18.3353235047 93.0795347446 4.47185704470 0.997142689113 0.959167274046 0.121398992137 8 1 0.805985000000 -1.40520307970 2.43388298048 2.23838837032 3 0.549160553236 0.163751308505 2.87196102381 0.366529677798 0.398581676674 4.087364552404E-02 9 1 0.803291000000 -3.31738165864 2.42402843740 -0.479293659127 3 0.549160553236 0.163751308505 2.87196102381 0.365304554561 0.397249419825 4.073702561046E-02 10 1 0.803291000000 -0.440579409717 4.08495112759 -0.479293659127 3 0.549160553236 0.163751308505 2.87196102381 0.365304554561 0.397249419825 4.073702561046E-02 11 6 6.54956600000 -1.37903302037 -2.38855525703 0.187408283685 4 0.273985250533 5.85693165068 18.3353235047 93.0795347446 4.47185704470 0.997142689113 0.959167274046 0.121398992137 12 1 0.805985000000 -1.40520307970 -2.43388298048 2.23838837032 3 0.549160553236 0.163751308505 2.87196102381 0.366529677798 0.398581676674 4.087364552404E-02 13 1 0.803291000000 -0.440579409717 -4.08495112759 -0.479293659127 3 0.549160553236 0.163751308505 2.87196102381 0.365304554561 0.397249419825 4.073702561046E-02 14 1 0.803291000000 -3.31738165864 -2.42402843740 -0.479293659127 3 0.549160553236 0.163751308505 2.87196102381 0.365304554561 0.397249419825 4.073702561046E-02 148.766481440 21-1'-difluor-2-fluor-ethane 8 42 1 6 6.07580200000 1.42802851299 1.21691021528 0.472877472478 4 0.273985250533 5.85693165068 18.3353235047 93.0795347446 4.14838448470 0.925014198620 0.889785741831 0.112617574847 2 6 5.45629300000 -0.863423741031 -3.268734631485E-02 -0.637488857727 4 0.273985250533 5.85693165068 18.3353235047 93.0795347446 3.72540139148 0.830696671292 0.799060225243 0.101134711980 3 9 9.39384600000 -1.24325034994 -2.33927328195 0.480717000742 4 0.683352501721 11.2678740312 40.8799177277 214.104021371 7.32570026911 0.936000159976 1.01409586095 0.118049709974 4 9 9.40095500000 -2.91099098253 1.47286245105 -9.388933498915E-02 4 0.683352501721 11.2678740312 40.8799177277 214.104021371 7.33124415425 0.936708498727 1.01486330035 0.118139046694 5 9 9.39376000000 3.56321195509 -5.360340047423E-02 -0.433113669254 4 0.683352501721 11.2678740312 40.8799177277 214.104021371 7.32563320284 0.935991590961 1.01408657698 0.118048629237 6 1 0.750177000000 1.35552879750 1.09590142263 2.50251896222 3 0.549160553236 0.163751308505 2.87196102381 0.341150435928 0.370983090830 3.804347323869E-02 7 1 0.761796000000 -0.706424361037 -0.284042445672 -2.64046423508 3 0.549160553236 0.163751308505 2.87196102381 0.346434291492 0.376729004837 3.863270366772E-02 8 1 0.767370000000 1.48579403496 3.16206413477 -0.114436325663 3 0.549160553236 0.163751308505 2.87196102381 0.348969123311 0.379485500635 3.891537605015E-02 447.841801490 3Estradiol 44 148 1 6 6.24228900000 -0.678434684557 0.793314528909 -1.11884704250 4 0.273985250533 5.85693165068 18.3353235047 93.0795347446 4.26205706450 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0.549160553236 0.163751308505 2.87196102381 0.353761383396 0.384696830510 3.944978609070E-02 14 1 0.804626000000 3.67223402683 3.37717485659 -2.92627716503 3 0.549160553236 0.163751308505 2.87196102381 0.365911659061 0.397909613920 4.080472701530E-02 15 6 6.21718900000 4.78513107807 1.07522026141 0.227300021358 4 0.273985250533 5.85693165068 18.3353235047 93.0795347446 4.24491949969 0.946539749074 0.910491508194 0.115238243041 16 6 6.18424700000 3.49594640264 -1.34331606535 -0.760873980809 4 0.273985250533 5.85693165068 18.3353235047 93.0795347446 4.22242764072 0.941524474098 0.905667236121 0.114627649057 17 1 0.791400000000 3.52640406126 -1.22475805833 -2.81731272994 3 0.549160553236 0.163751308505 2.87196102381 0.359897004298 0.391368994361 4.013400133715E-02 18 6 5.82506100000 7.47945155896 0.644629376347 -0.758027675525 4 0.273985250533 5.85693165068 18.3353235047 93.0795347446 3.97718567439 0.886839981426 0.853065360441 0.107969983742 19 6 6.45751400000 8.00690450696 -2.19262544297 -0.180519287593 4 0.273985250533 5.85693165068 18.3353235047 93.0795347446 4.40900656199 0.983128175965 0.945686492890 0.119692769156 20 1 0.770454000000 9.00281353555 -2.30881675716 1.60035772815 3 0.549160553236 0.163751308505 2.87196102381 0.350371602918 0.381010623176 3.907177390221E-02 21 1 0.793244000000 9.16808821462 -3.05369458542 -1.62936086468 3 0.549160553236 0.163751308505 2.87196102381 0.360735581599 0.392280902910 4.022751548735E-02 22 6 6.40551000000 5.34525908917 -3.48139778020 -1.042883081317E-02 4 0.273985250533 5.85693165068 18.3353235047 93.0795347446 4.37349971256 0.975210795118 0.938070639424 0.118728852892 23 1 0.786200000000 4.97423387905 -4.12893827943 1.89413623109 3 0.549160553236 0.163751308505 2.87196102381 0.357532252691 0.388797451815 3.987029549061E-02 24 1 0.788370000000 5.20488665226 -5.08732301906 -1.26756091889 3 0.549160553236 0.163751308505 2.87196102381 0.358519081727 0.389870576301 3.998034196888E-02 25 1 0.792990000000 -0.313889911771 4.88050271413 -1.25580871297 3 0.549160553236 0.163751308505 2.87196102381 0.360620072578 0.392155292947 4.021463447100E-02 26 1 0.804143000000 7.48753996414 0.945661214547 -2.78899499702 3 0.549160553236 0.163751308505 2.87196102381 0.365692010017 0.397670757180 4.078023279917E-02 27 1 0.781993000000 0.247415209644 3.58158708369 1.72043847637 3 0.549160553236 0.163751308505 2.87196102381 0.355619077688 0.386716974990 3.965694731822E-02 28 6 6.54146100000 4.88203679369 1.25008265425 3.13099023651 4 0.273985250533 5.85693165068 18.3353235047 93.0795347446 4.46632318164 0.995908738421 0.957980317420 0.121248762514 29 1 0.803186000000 3.02688088543 1.52251689112 3.93994886201 3 0.549160553236 0.163751308505 2.87196102381 0.365256804769 0.397197494446 4.073170078087E-02 30 1 0.761042000000 6.06558295177 2.83358308172 3.64248444853 3 0.549160553236 0.163751308505 2.87196102381 0.346091402509 0.376356131168 3.859446631997E-02 31 1 0.801159000000 5.69368544414 -0.431171030937 3.96504328930 3 0.549160553236 0.163751308505 2.87196102381 0.364335006402 0.396195087381 4.062890621338E-02 32 8 8.68899000000 9.20832652804 2.35637076680 0.447613158819 4 0.523922288678 8.78365782284 31.1471657542 163.782551298 6.55441764484 0.922559983029 1.08306698978 0.128945382325 33 1 0.626789000000 10.9114925309 2.09306957563 -0.154203530394 3 0.549160553236 0.163751308505 2.87196102381 0.285038518356 0.309964342439 3.178613920156E-02 34 6 6.03208600000 -3.51843451985 0.678256672369 -0.545735291050 4 0.273985250533 5.85693165068 18.3353235047 93.0795347446 4.11853644552 0.918358629412 0.883383644875 0.111807280190 35 6 5.62178800000 -8.73496566365 0.483238084183 0.337110675746 4 0.273985250533 5.85693165068 18.3353235047 93.0795347446 3.83839666195 0.855892558979 0.823296546859 0.104202232210 36 6 6.02771300000 -4.70195365485 -1.60783367314 4.861490180958E-02 4 0.273985250533 5.85693165068 18.3353235047 93.0795347446 4.11555068572 0.917692859347 0.882743230153 0.111726224774 37 6 6.22182800000 -5.02194284622 2.82315784139 -0.705728941873 4 0.273985250533 5.85693165068 18.3353235047 93.0795347446 4.24808687671 0.947246016472 0.911170877939 0.115324228880 38 6 6.28350000000 -7.59462922413 2.74787418157 -0.269832084183 4 0.273985250533 5.85693165068 18.3353235047 93.0795347446 4.29019476106 0.956635307903 0.920202585403 0.116467345637 39 6 6.23934300000 -7.28058000846 -1.67320628707 0.486297550559 4 0.273985250533 5.85693165068 18.3353235047 93.0795347446 4.26004561964 0.949912598380 0.913735905119 0.115648876856 40 1 0.756188000000 -4.19166905643 4.60294146168 -1.18523576209 3 0.549160553236 0.163751308505 2.87196102381 0.343883997835 0.373955695107 3.834830705476E-02 41 1 0.772466000000 -8.69057977963 4.44855708451 -0.408284181545 3 0.549160553236 0.163751308505 2.87196102381 0.351286579887 0.382005612330 3.917380777976E-02 42 1 0.746809000000 -8.20410950812 -3.41425562685 0.947872382926 3 0.549160553236 0.163751308505 2.87196102381 0.339618804502 0.369317522504 3.787267299039E-02 43 8 8.74983800000 -11.2857151574 0.247148758279 0.802997673847 4 0.523922288678 8.78365782284 31.1471657542 163.782551298 6.60031747956 0.929020564736 1.09065158364 0.129848372042 44 1 0.609493000000 -12.1763921487 1.83000384433 0.660225473904 3 0.549160553236 0.163751308505 2.87196102381 0.277172990701 0.301410996310 3.090901298583E-02 807.862622394 4Glycine 10 40 1 7 7.77371800000 -3.62306751400 0.199099640431 0.390329328009 4 0.395594481254 7.82049755696 25.2398907557 129.369505319 5.64693768508 1.00838339558 0.996512693292 0.121884226086 2 6 6.30332400000 -1.62546141510 -1.26215686948 -0.797731763408 4 0.273985250533 5.85693165068 18.3353235047 93.0795347446 4.30373002340 0.959653424931 0.923105759757 0.116834791910 3 6 5.17300400000 1.00818374374 -0.141072013472 -0.661687365928 4 0.273985250533 5.85693165068 18.3353235047 93.0795347446 3.53197973418 0.787567163893 0.757573272077 9.588382984764E-02 4 8 8.60851500000 2.92856033197 -1.22031077719 -1.22133557560 4 0.523922288678 8.78365782284 31.1471657542 163.782551298 6.49371245816 0.914015489982 1.07303592564 0.127751126186 5 1 0.684267000000 -3.81506953259 1.93266642119 -0.352006251879 3 0.549160553236 0.163751308505 2.87196102381 0.311177209300 0.338388789063 3.470100163377E-02 6 1 0.730334000000 -1.53235215900 -3.12967895564 2.614908336696E-02 3 0.549160553236 0.163751308505 2.87196102381 0.332126634745 0.361170183381 3.703718187082E-02 7 1 0.729464000000 -2.06173697388 -1.52285534105 -2.78224073840 3 0.549160553236 0.163751308505 2.87196102381 0.331730993611 0.360739944532 3.699306185419E-02 8 8 8.71804800000 0.987388821019 2.29767549965 0.129275210016 4 0.523922288678 8.78365782284 31.1471657542 163.782551298 6.57633713927 0.925645237815 1.08668901727 0.129376605622 9 1 0.587158000000 2.67474802191 3.00637962612 0.174514683264 3 0.549160553236 0.163751308505 2.87196102381 0.267015927786 0.290365726549 2.977634566227E-02 10 1 0.692170000000 -3.46390137419 0.296584368086 2.27731181240 3 0.549160553236 0.163751308505 2.87196102381 0.314771176984 0.342297039205 3.510178380785E-02 312.605830055 5Benzene 12 42 1 6 6.23930400000 2.61621054687 0.00000000000 0.00000000000 4 0.273985250533 5.85693165068 18.3353235047 93.0795347446 4.26001899155 0.949906660801 0.913730193668 0.115648153975 2 6 6.23930400000 -2.61621054687 0.00000000000 0.00000000000 4 0.273985250533 5.85693165068 18.3353235047 93.0795347446 4.26001899155 0.949906660801 0.913730193668 0.115648153975 3 6 6.23930400000 1.30810536792 2.26570473743 0.00000000000 4 0.273985250533 5.85693165068 18.3353235047 93.0795347446 4.26001899155 0.949906660801 0.913730193668 0.115648153975 4 6 6.23930400000 1.30810536792 -2.26570473743 0.00000000000 4 0.273985250533 5.85693165068 18.3353235047 93.0795347446 4.26001899155 0.949906660801 0.913730193668 0.115648153975 5 6 6.23930400000 -1.30810536792 -2.26570473743 0.00000000000 4 0.273985250533 5.85693165068 18.3353235047 93.0795347446 4.26001899155 0.949906660801 0.913730193668 0.115648153975 6 6 6.23930400000 -1.30810536792 2.26570473743 0.00000000000 4 0.273985250533 5.85693165068 18.3353235047 93.0795347446 4.26001899155 0.949906660801 0.913730193668 0.115648153975 7 1 0.760696000000 4.64235585457 0.00000000000 0.00000000000 3 0.549160553236 0.163751308505 2.87196102381 0.345934055575 0.376185024683 3.857691973865E-02 8 1 0.760696000000 2.32117783280 4.02039808782 0.00000000000 3 0.549160553236 0.163751308505 2.87196102381 0.345934055575 0.376185024683 3.857691973865E-02 9 1 0.760696000000 -2.32117783280 4.02039808782 0.00000000000 3 0.549160553236 0.163751308505 2.87196102381 0.345934055575 0.376185024683 3.857691973865E-02 10 1 0.760696000000 -4.64235585457 0.00000000000 0.00000000000 3 0.549160553236 0.163751308505 2.87196102381 0.345934055575 0.376185024683 3.857691973865E-02 11 1 0.760696000000 -2.32117783280 -4.02039808782 0.00000000000 3 0.549160553236 0.163751308505 2.87196102381 0.345934055575 0.376185024683 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