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Properties=species:S:1:pos:R:3 A=157.7118 B=157.70997 C=157.70699 mu=0 alpha=13.21 epsHOMO=-0.3877 epsLUMO=0.1171 epsgap=0.5048 <R2>=35.3641 zpve=0.044749 U0=-40.47893 U=-40.476062 H=-40.475117 G=-40.498597 Cv=6.469 pbc="F F F"
C       -0.01269814       1.08580416       0.00800100
H        0.00215042      -0.00603132       0.00197612
H        1.01173084       1.46375116       0.00027657
H       -0.54081507       1.44752661      -0.87664372
H       -0.52381363       1.43793264       0.90639729
4
Properties=species:S:1:pos:R:3 A=293.60975 B=293.54111 C=191.39397 mu=1.6256 alpha=9.46 epsHOMO=-0.257 epsLUMO=0.0829 epsgap=0.3399 <R2>=26.1563 zpve=0.034358 U0=-56.525887 U=-56.523026 H=-56.522082 G=-56.544961 Cv=6.316 pbc="F F F"
N       -0.04042605       1.02410775       0.06256380
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H        0.91578937       1.35874519      -0.02875776
H       -0.52027774       1.34353213      -0.77554261
3
Properties=species:S:1:pos:R:3 A=799.58812 B=437.90386 C=282.94545 mu=1.8511 alpha=6.31 epsHOMO=-0.2928 epsLUMO=0.0687 epsgap=0.3615 <R2>=19.0002 zpve=0.021375 U0=-76.404702 U=-76.401867 H=-76.400922 G=-76.422349 Cv=6.002 pbc="F F F"
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H        0.87179037       1.30079240       0.00069313
4
Properties=species:S:1:pos:R:3 A=0 B=35.6100361 C=35.6100361 mu=0 alpha=16.28 epsHOMO=-0.2845 epsLUMO=0.0506 epsgap=0.3351 <R2>=59.5248 zpve=0.026841 U0=-77.308427 U=-77.305527 H=-77.304583 G=-77.327429 Cv=8.574 pbc="F F F"
C        0.59953949       0.00000000       1.00000000
C       -0.59953949       0.00000000       1.00000000
H       -1.66163859       0.00000000       1.00000000
H        1.66163859       0.00000000       1.00000000
3
Properties=species:S:1:pos:R:3 A=0 B=44.593883 C=44.593883 mu=2.8937 alpha=12.99 epsHOMO=-0.3604 epsLUMO=0.0191 epsgap=0.3796 <R2>=48.7476 zpve=0.016601 U0=-93.411888 U=-93.40937 H=-93.408425 G=-93.431246 Cv=6.278 pbc="F F F"
C       -0.01332393       1.13246572       0.00827589
N        0.00231072      -0.01915859       0.00192873
H       -0.02780270       2.19894930       0.01415379
4
Properties=species:S:1:pos:R:3 A=285.48839 B=38.9823 C=34.29892 mu=2.1089 alpha=14.18 epsHOMO=-0.267 epsLUMO=-0.0406 epsgap=0.2263 <R2>=59.9891 zpve=0.026603 U0=-114.483613 U=-114.480746 H=-114.479802 G=-114.505268 Cv=6.413 pbc="F F F"
C       -0.01397770       1.18021143       0.00775250
O        0.00231399      -0.01966366       0.00216107
H        0.91496029       1.78951117       0.00395656
H       -0.95910972       1.76401798       0.01718284
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Properties=species:S:1:pos:R:3 A=80.46225 B=19.90649 C=19.90633 mu=0 alpha=23.95 epsHOMO=-0.3385 epsLUMO=0.1041 epsgap=0.4426 <R2>=109.5031 zpve=0.074542 U0=-79.764152 U=-79.760666 H=-79.759722 G=-79.787269 Cv=10.098 pbc="F F F"
C       -0.01870400       1.52558201       0.01043281
C        0.00210374      -0.00388191       0.00199882
H        0.99487275       1.93974324       0.00294120
H       -0.54207611       1.92361063      -0.86511735
H       -0.52524112       1.91417308       0.90002399
H        0.52548654      -0.40190784       0.87754395
H       -1.01147651      -0.41803380       0.00950849
H        0.50862619      -0.39247040      -0.88760117
6
Properties=species:S:1:pos:R:3 A=127.83497 B=24.85872 C=23.97872 mu=1.5258 alpha=16.97 epsHOMO=-0.2653 epsLUMO=0.0784 epsgap=0.3437 <R2>=83.794 zpve=0.051208 U0=-115.679136 U=-115.675816 H=-115.674872 G=-115.701876 Cv=8.751 pbc="F F F"
C       -0.00828817       1.39046978      -0.00560069
O       -0.00797038      -0.02504537       0.02030606
H        1.00658338       1.81556366       0.00348335
H       -0.54657475       1.79916975      -0.87390126
H       -0.52288871       1.72555240       0.89907326
H        0.44142019      -0.33354425      -0.77152059
7
Properties=species:S:1:pos:R:3 A=160.28041 B=8.59323 C=8.59321 mu=0.7156 alpha=28.78 epsHOMO=-0.2609 epsLUMO=0.0613 epsgap=0.3222 <R2>=177.1963 zpve=0.05541 U0=-116.609549 U=-116.60555 H=-116.604606 G=-116.633775 Cv=12.482 pbc="F F F"
C       -0.01782102       1.46435788       0.01009397
C        0.00208816       0.00950777       0.00201200
C        0.01834085      -1.19180518      -0.00450508
H        0.99782210       1.87425349       0.00260606
H       -0.54220434       1.85801178      -0.86721192
H       -0.52533306       1.84834356       0.90148138
H        0.03231658      -2.25314823      -0.01025999
6
Properties=species:S:1:pos:R:3 A=159.03567 B=9.22327 C=9.22324 mu=3.8266 alpha=24.45 epsHOMO=-0.3264 epsLUMO=0.0376 epsgap=0.364 <R2>=160.7223 zpve=0.045286 U0=-132.71815 U=-132.714563 H=-132.713619 G=-132.742149 Cv=10.287 pbc="F F F"
C       -0.01788629       1.46712787       0.01011311
C        0.00173819       0.01035260       0.00207588
N        0.01765235      -1.14452926      -0.00420445
H        1.00202941       1.86089927       0.00245401
H       -0.54398848       1.84479901      -0.87075460
H       -0.52707783       1.83518166       0.90486329
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Properties=species:S:1:pos:R:3 A=57.22434 B=10.11122 C=9.07368 mu=2.5682 alpha=25.11 epsHOMO=-0.254 epsLUMO=-0.0198 epsgap=0.2342 <R2>=166.9728 zpve=0.055355 U0=-153.787612 U=-153.783728 H=-153.782784 G=-153.812518 Cv=11.219 pbc="F F F"
C       -0.00294482       1.50991366       0.00867278
C        0.02608284       0.00327563      -0.03745912
O        0.94228801      -0.65507035      -0.45682576
H        0.92278802       1.92634242      -0.39146557
H       -0.86201540       1.87852481      -0.56479538
H       -0.15050638       1.84393383       1.04289100
H       -0.89443009      -0.48643408       0.35774865
6
Properties=species:S:1:pos:R:3 A=73.8472 B=11.34793 C=9.83639 mu=3.7286 alpha=21.57 epsHOMO=-0.2543 epsLUMO=0.0302 epsgap=0.2845 <R2>=145.3078 zpve=0.045279 U0=-169.860788 U=-169.856903 H=-169.855958 G=-169.885594 Cv=10.89 pbc="F F F"
N       -0.02589986       1.34614561       0.00889391
C        0.04646728      -0.01174341       0.00120425
O        1.07183520      -0.65258782      -0.01113313
H        0.82535497       1.88504948       0.00373769
H       -0.90837680       1.82679638       0.01891992
H       -0.96144100      -0.47500376       0.00807391
11
Properties=species:S:1:pos:R:3 A=29.45018 B=8.37701 C=7.42076 mu=0.0597 alpha=34.75 epsHOMO=-0.323 epsLUMO=0.0949 epsgap=0.4179 <R2>=227.1361 zpve=0.103182 U0=-119.052475 U=-119.047927 H=-119.046983 G=-119.078157 Cv=14.84 pbc="F F F"
C       -0.03113825       1.54081582       0.03192126
C        0.01215347       0.01092235      -0.01603259
C        0.72169129      -0.52583353      -1.26230570
H        0.97955987       1.96459116       0.03098367
H       -0.55840223       1.94831192      -0.83816075
H       -0.54252252       1.90153531       0.93005671
H        0.51522791      -0.36840234       0.88231134
H       -1.01070641      -0.38456999       0.02051783
H        1.75851210      -0.17376585      -1.30871516
H        0.74087192      -1.62024959      -1.27516511
H        0.22023351      -0.19051179      -2.17729020
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Properties=species:S:1:pos:R:3 A=35.09545 B=9.3686 C=8.1497 mu=1.4131 alpha=27.87 epsHOMO=-0.2619 epsLUMO=0.0798 epsgap=0.3417 <R2>=193.1659 zpve=0.079754 U0=-154.972731 U=-154.968412 H=-154.967467 G=-154.998148 Cv=13.546 pbc="F F F"
C       -0.00860504       1.50203829      -0.00681217
C        0.01099310      -0.01764877      -0.01377035
O        0.68088841      -0.44041803      -1.19313210
H        1.01153334       1.89662030      -0.01920155
H       -0.53159862       1.88076109      -0.88974659
H       -0.51674572       1.87611771       0.88710739
H        0.52377121      -0.38912295       0.88824082
H       -1.02027544      -0.40507261       0.01690670
H        0.69529573      -1.40179568      -1.20148495
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Properties=species:S:1:pos:R:3 A=39.37691 B=10.04033 C=8.90353 mu=1.1502 alpha=28.13 epsHOMO=-0.2525 epsLUMO=0.091 epsgap=0.3435 <R2>=187.1015 zpve=0.079534 U0=-154.960361 U=-154.956045 H=-154.9551 G=-154.985747 Cv=12.934 pbc="F F F"
C       -0.01482147       1.39241234       0.00567104
O       -0.00471537      -0.01360660       0.01459658
C        0.63794893      -0.55329676      -1.11358232
H        1.00528358       1.81015807       0.00465631
H       -0.54689560       1.79343530      -0.87251051
H       -0.53002895       1.72291969       0.91101696
H        0.13993792      -0.25599333      -2.05098375
H        1.69265275      -0.23868382      -1.17477743
H        0.59959435      -1.64180161      -1.02407616
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Properties=species:S:1:pos:R:3 A=20.15852 B=20.15302 C=12.5891 mu=0.0005 alpha=30.82 epsHOMO=-0.2888 epsLUMO=0.1042 epsgap=0.393 <R2>=155.8145 zpve=0.081231 U0=-117.824798 U=-117.821426 H=-117.820482 G=-117.849087 Cv=11.041 pbc="F F F"
C       -0.01193280       1.51433198       0.01031700
C        1.30299118       0.77886562      -0.00617842
C        0.00867174       0.00767042       0.00201032
H       -0.30541464       2.01702117       0.92533239
H       -0.32275498       2.02680156      -0.89347839
H        1.88493396       0.79145020      -0.92119393
H        1.90226631       0.78165391       0.89766373
H       -0.27088043      -0.51289125       0.91137474
H       -0.28821983      -0.50310409      -0.90740824
7
Properties=species:S:1:pos:R:3 A=25.77385 B=22.12109 C=14.18066 mu=1.7675 alpha=24.04 epsHOMO=-0.2682 epsLUMO=0.1042 epsgap=0.3724 <R2>=129.891 zpve=0.057289 U0=-153.742562 U=-153.73941 H=-153.738466 G=-153.766642 Cv=9.176 pbc="F F F"
C        0.01537720       1.41764380       0.00956287
C        1.26478161       0.64923984      -0.00655044
O       -0.00024018      -0.00771006       0.00204055
H       -0.31763326       1.88586598       0.93475751
H       -0.33527583       1.89576673      -0.90397578
H        1.83246682       0.56256848      -0.93193290
H        1.85008258       0.55267938       0.90680147
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Properties=species:S:1:pos:R:3 A=10.12193 B=8.49011 C=4.89615 mu=2.7362 alpha=35.53 epsHOMO=-0.2431 epsLUMO=-0.0087 epsgap=0.2344 <R2>=292.4367 zpve=0.083382 U0=-193.08834 U=-193.082969 H=-193.082024 G=-193.116476 Cv=16.893 pbc="F F F"
C       -0.00310189       1.48050328      -0.17259867
C       -0.04527202      -0.02887059       0.00139493
C        1.29705800      -0.72194415       0.16889042
O       -1.08643172      -0.64273343       0.00630393
H        0.59403529       1.74668579      -1.05225043
H       -1.01540407       1.87034023      -0.28382265
H        0.48099600       1.95070605       0.69099376
H        1.82512144      -0.32470731       1.04328658
H        1.14892507      -1.79597689       0.28554393
H        1.93682635      -0.52949692      -0.69995403
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Properties=species:S:1:pos:R:3 A=10.78886 B=9.27509 C=5.14977 mu=3.6367 alpha=31.83 epsHOMO=-0.2436 epsLUMO=0.0347 epsgap=0.2783 <R2>=267.6148 zpve=0.07319 U0=-209.159302 U=-209.15402 H=-209.153076 G=-209.187468 Cv=16.561 pbc="F F F"
C        0.00679889       1.49969736      -0.02567030
C       -0.02740385      -0.01752051      -0.14894811
N        1.17826667      -0.63324298       0.05691721
O       -1.03721965      -0.63980649      -0.40727572
H        0.91390280       1.92923755      -0.46100067
H       -0.87080896       1.91124186      -0.52345176
H       -0.02826124       1.78517271       1.03149125
H        1.98405139      -0.13175861       0.38674906
H        1.19049421      -1.63919563       0.10006209
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Properties=species:S:1:pos:R:3 A=11.1475 B=10.36388 C=5.42091 mu=3.4869 alpha=28.07 epsHOMO=-0.2495 epsLUMO=0.0556 epsgap=0.3051 <R2>=244.2308 zpve=0.063824 U0=-225.221461 U=-225.217075 H=-225.216131 G=-225.247724 Cv=15.292 pbc="F F F"
N        0.03605270       1.36077873      -0.12416403
C       -0.02591138      -0.02076560       0.00200645
N        1.21968479      -0.62334220       0.11963222
O       -1.06822866      -0.64174597       0.00865573
H        0.80749439       1.83455148       0.32144915
H       -0.85825775       1.80373500       0.02243770
H        1.99927148      -0.17303054      -0.33602496
H        1.18204327      -1.62147901      -0.02109234
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Properties=species:S:1:pos:R:3 A=7.75166 B=7.74847 C=4.48668 mu=0.0897 alpha=45.46 epsHOMO=-0.3167 epsLUMO=0.0843 epsgap=0.401 <R2>=355.0621 zpve=0.131146 U0=-158.342346 U=-158.336603 H=-158.335658 G=-158.370016 Cv=20.273 pbc="F F F"
C       -0.03215888       1.54021598       0.01074456
C        0.03381741       0.00745852       0.00180716
C        0.71375572      -0.50856404      -1.27296949
C        0.73848999      -0.52220886       1.25750907
H        0.97522736       1.97414341       0.00528362
H       -0.56196769       1.92232326      -0.86835418
H       -0.54817239       1.91268414       0.90208039
H       -0.99752525      -0.37310578       0.00977297
H        1.75070021      -0.15586784      -1.33269631
H        0.73446691      -1.60328288      -1.29939696
H        0.19367011      -0.16085589      -2.17195508
H        0.23611990      -0.18382017       2.17005260
H        0.75964083      -1.61713153       1.27226101
H        1.77635866      -0.16985318       1.30053019
12
Properties=species:S:1:pos:R:3 A=8.67553 B=8.00568 C=4.75542 mu=1.4259 alpha=38.58 epsHOMO=-0.2612 epsLUMO=0.074 epsgap=0.3351 <R2>=318.3721 zpve=0.107673 U0=-194.267232 U=-194.261748 H=-194.260804 G=-194.294663 Cv=19.052 pbc="F F F"
C       -0.03315871       1.54782566      -0.00438815
C       -0.01108534       0.01859095       0.01676117
C        0.70938384      -0.53596711       1.23978444
O       -1.33219841      -0.51712554       0.05236057
H        0.98215692       1.95715900      -0.03182225
H       -0.56388100       1.92087623      -0.88845865
H       -0.54082548       1.93340945       0.88575489
H        0.51042122      -0.33767241      -0.88819176
H        0.22240492      -0.18785860       2.15650245
H        0.68242024      -1.62887638       1.23305141
H        1.75434301      -0.21246950       1.25524188
H       -1.81818681      -0.15577435      -0.69553962
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Properties=species:S:1:pos:R:3 A=0 B=4.4259726 C=4.4259726 mu=0 alpha=38.52 epsHOMO=-0.2599 epsLUMO=-0.0214 epsgap=0.2386 <R2>=278.6264 zpve=0.037354 U0=-153.459846 U=-153.455442 H=-153.454498 G=-153.482621 Cv=15.312 pbc="F F F"
C        0.68098021       0.00000000       0.00000000
C       -0.68098021       0.00000000       0.00000000
C       -1.88766603       0.00000000       0.00000000
C        1.88766603       0.00000000       0.00000000
H       -2.94960000       0.00000000       0.00000000
H        2.94960000       0.00000000       0.00000000
5
Properties=species:S:1:pos:R:3 A=0 B=4.5793222 C=4.5793222 mu=3.792 alpha=32.66 epsHOMO=-0.3102 epsLUMO=-0.0543 epsgap=0.2559 <R2>=260.1896 zpve=0.027259 U0=-169.557758 U=-169.553764 H=-169.55282 G=-169.581024 Cv=12.93 pbc="F F F"
C        0.01510390       0.00000000       1.00000000
C        1.38233149       0.00000000       1.00000000
C       -1.18862525       0.00000000       1.00000000
H       -2.25177201       0.00000000       1.00000000
N        2.54296187       0.00000000       1.00000000
4
Properties=species:S:1:pos:R:3 A=0 B=4.73269 C=4.73269 mu=0.0023 alpha=27.7 epsHOMO=-0.3696 epsLUMO=-0.0926 epsgap=0.277 <R2>=242.9308 zpve=0.015951 U0=-185.648533 U=-185.644825 H=-185.64388 G=-185.667652 Cv=10.398 pbc="F F F"
N        0.01745734      -1.16134217      -0.00415342
C        0.00253212      -0.00344278       0.00179939
C       -0.01611419       1.37220987       0.00934873
N       -0.03264302       2.53008276       0.01609090
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Properties=species:S:1:pos:R:3 A=68.5171 B=4.8345 C=4.51586 mu=2.7824 alpha=31.14 epsHOMO=-0.2777 epsLUMO=-0.0735 epsgap=0.2042 <R2>=268.3921 zpve=0.037208 U0=-190.624631 U=-190.620363 H=-190.619419 G=-190.650543 Cv=13.049 pbc="F F F"
O       -0.06776120      -0.04233838       0.00282489
C       -0.00562945       1.16382879       0.00743862
C        1.22985272       1.91339997       0.00028781
C        2.23625322       2.57430970      -0.00529277
H       -0.91670701       1.79467546       0.01781352
H        3.13429662       3.14370267      -0.01037656
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Properties=species:S:1:pos:R:3 A=67.88408 B=5.00823 C=4.66413 mu=2.3112 alpha=26.25 epsHOMO=-0.3166 epsLUMO=-0.11 epsgap=0.2066 <R2>=251.0007 zpve=0.02654 U0=-206.721858 U=-206.717875 H=-206.716931 G=-206.747625 Cv=11.329 pbc="F F F"
O       -0.04055978      -0.03799144       0.00266513
C       -0.01768870       1.16193251       0.00746008
C        1.23315534       1.93381336       0.00043371
N        2.19857378       2.57055097      -0.00483320
H       -0.92627534       1.78959196       0.01764859
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Properties=species:S:1:pos:R:3 A=56.25048 B=4.77441 C=4.40088 mu=0.002 alpha=26.12 epsHOMO=-0.2668 epsLUMO=-0.1113 epsgap=0.1555 <R2>=266.8164 zpve=0.036943 U0=-227.798785 U=-227.79457 H=-227.793626 G=-227.825074 Cv=12.147 pbc="F F F"
O        0.00337122      -0.03146586       0.00157206
C       -0.01713174       1.17081409       0.00676444
C        1.26555783       1.99719410      -0.00007703
O        1.24507069       3.19946589       0.00681275
H       -0.94690483       1.77678142       0.01852668
H        2.19534410       1.39121374      -0.01006739
10
Properties=species:S:1:pos:R:3 A=80.28766 B=3.3688 C=3.3688 mu=0 alpha=42.32 epsHOMO=-0.2412 epsLUMO=0.0684 epsgap=0.3096 <R2>=400.2236 zpve=0.083896 U0=-155.908941 U=-155.90318 H=-155.902236 G=-155.937641 Cv=17.447 pbc="F F F"
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C        0.00186644       0.01072913       0.00211109
C        0.01819704      -1.19272861      -0.00450723
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10
Properties=species:S:1:pos:R:3 A=27.39459 B=4.53005 C=4.08342 mu=0.7067 alpha=40.09 epsHOMO=-0.2592 epsLUMO=0.0566 epsgap=0.3157 <R2>=333.9589 zpve=0.084338 U0=-155.897345 U=-155.892291 H=-155.891347 G=-155.924226 Cv=17.13 pbc="F F F"
C       -0.03095840       1.54775025       0.03167945
C        0.01485375       0.00962471      -0.02082154
C        0.69099073      -0.49954575      -1.20857624
C        1.25222275      -0.89514467      -2.19527879
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9
Properties=species:S:1:pos:R:3 A=28.0016 B=4.67752 C=4.21765 mu=3.9233 alpha=35.38 epsHOMO=-0.3213 epsLUMO=0.034 epsgap=0.3553 <R2>=314.5335 zpve=0.07419 U0=-172.006141 U=-172.001467 H=-172.000523 G=-172.032826 Cv=14.988 pbc="F F F"
C       -0.02522005       1.54773054       0.02133370
C        0.01183939       0.00999278      -0.01556702
C        0.68915114      -0.50836846      -1.20331488
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H       -0.53962556       1.88294354       0.92536604
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H       -1.00453542      -0.39832109       0.00530071
8
Properties=species:S:1:pos:R:3 A=32.19893 B=4.76299 C=4.30696 mu=4.4361 alpha=31.81 epsHOMO=-0.2683 epsLUMO=0.0173 epsgap=0.2855 <R2>=295.6635 zpve=0.063305 U0=-188.042067 U=-188.037478 H=-188.036534 G=-188.06863 Cv=14.488 pbc="F F F"
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C       -0.01039471       0.02517605      -0.01506608
C       -1.37180956      -0.52108920       0.02739272
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8
Properties=species:S:1:pos:R:3 A=35.11615 B=4.66117 C=4.22354 mu=1.7211 alpha=33.1 epsHOMO=-0.2595 epsLUMO=0.0277 epsgap=0.2872 <R2>=300.0993 zpve=0.060632 U0=-191.810916 U=-191.806025 H=-191.805081 G=-191.837634 Cv=15.855 pbc="F F F"
O       -0.02013197       1.45738137       0.01010195
C        0.00168478       0.03579980       0.00224736
C       -1.36366691      -0.47481101       0.01255056
C       -2.47902835      -0.91970202       0.02082451
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7
Properties=species:S:1:pos:R:3 A=35.93172 B=4.83443 C=4.37827 mu=4.6788 alpha=28.56 epsHOMO=-0.3018 epsLUMO=0.0022 epsgap=0.3039 <R2>=280.6659 zpve=0.050262 U0=-207.916786 U=-207.912215 H=-207.911271 G=-207.943384 Cv=13.845 pbc="F F F"
O       -0.03738221       1.44547841       0.01010769
C        0.01292906       0.03441661       0.00209165
C       -1.35747452      -0.48874523       0.01239738
N       -2.42135277      -0.93685184       0.02016053
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H        0.51692713      -0.36329790      -0.89215814
H        0.53387616      -0.37278749       0.88223921
10
Properties=species:S:1:pos:R:3 A=26.14564 B=4.2893 C=4.12773 mu=2.6741 alpha=35.83 epsHOMO=-0.25 epsLUMO=-0.0205 epsgap=0.2295 <R2>=333.3276 zpve=0.084175 U0=-193.075202 U=-193.070116 H=-193.069171 G=-193.102798 Cv=15.954 pbc="F F F"
C        0.16879340       1.52513042      -0.15747056
C       -0.18737625       0.06194763       0.14679374
C        0.50917645      -0.43996215       1.39125850
O        1.18191079      -1.43565585       1.45816384
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H       -0.40744668       1.89431681      -1.00969246
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H       -1.26905160      -0.01668067       0.32854433
H        0.06279062      -0.60250479      -0.68474036
H        0.35384841       0.20663370       2.28871052
9
Properties=species:S:1:pos:R:3 A=19.98749 B=6.11589 C=4.82584 mu=3.7071 alpha=32.78 epsHOMO=-0.2516 epsLUMO=0.0335 epsgap=0.2851 <R2>=279.7863 zpve=0.074166 U0=-209.144909 U=-209.139976 H=-209.139032 G=-209.172305 Cv=15.058 pbc="F F F"
C        0.01474916       1.47888256      -0.03509326
N        0.18708077       0.03831317      -0.02906851
C        0.45703661      -0.66858895       1.10069001
O        0.58457996      -0.19876202       2.21119705
H        0.76025289       1.96736104      -0.67198126
H       -0.98462423       1.75984483      -0.38485103
H        0.14269849       1.82387718       0.99149397
H        0.10386349      -0.46937726      -0.89461379
H        0.55047568      -1.75253452       0.88868242
8
Properties=species:S:1:pos:R:3 A=48.62351 B=4.67298 C=4.38187 mu=3.92 alpha=29.47 epsHOMO=-0.2814 epsLUMO=0.0074 epsgap=0.2888 <R2>=293.917 zpve=0.061327 U0=-229.013797 U=-229.009003 H=-229.008059 G=-229.041086 Cv=13.885 pbc="F F F"
C        0.10653781       1.43512049       0.03336100
O        0.42686564       0.04716929       0.09309945
C        0.50714862      -0.63652665      -1.06318297
O        0.76927014      -1.79955017      -1.11010475
H        0.92349251       2.00385139       0.48465728
H       -0.03757815       1.76927183      -1.00057425
H       -0.81269569       1.60801916       0.59873287
H        0.30458460      -0.00231902      -1.94965553
8
Properties=species:S:1:pos:R:3 A=36.49282 B=4.31175 C=4.04493 mu=1.7341 alpha=28.53 epsHOMO=-0.2537 epsLUMO=-0.0341 epsgap=0.2196 <R2>=303.8129 zpve=0.060508 U0=-228.992613 U=-228.987769 H=-228.986825 G=-229.019918 Cv=14.78 pbc="F F F"
O        0.19375856       1.37170995       0.31398297
C        0.04992637       0.01405481      -0.04526239
C       -1.40888025      -0.39635680      -0.20601574
O       -1.77729462      -1.37233860      -0.80361689
H       -0.01723186       1.91269132      -0.45337758
H        0.60440478      -0.26519766      -0.95205725
H        0.46740406      -0.57521679       0.78176270
H       -2.11835055       0.30075962       0.29870515
14
Properties=species:S:1:pos:R:3 A=23.44662 B=3.60588 C=3.38683 mu=0 alpha=45.71 epsHOMO=-0.317 epsLUMO=0.0937 epsgap=0.4107 <R2>=426.2996 zpve=0.131708 U0=-158.340943 U=-158.33517 H=-158.334226 G=-158.36894 Cv=19.668 pbc="F F F"
C       -0.03007624       1.55804912       0.02980774
C        0.00707277       0.02834877      -0.00712529
C        0.71320792      -0.52989340      -1.24765581
C        0.75036895      -2.05959366      -1.28458957
H        0.98195330       1.97845113       0.02800797
H       -0.55582433       1.96212343      -0.84270157
H       -0.54083762       1.92692755       0.92493697
H        0.50928672      -0.34909049       0.89361319
H       -1.01733481      -0.36542299       0.03207393
H        0.21098948      -0.15245770      -2.14839302
H        1.73761331      -0.13611625      -1.28685672
H        1.27616854      -2.46366410      -0.41210980
H       -0.26165699      -2.48000447      -1.28273552
H        1.26108491      -2.42846444      -2.17974803
12
Properties=species:S:1:pos:R:3 A=26.59789 B=3.79186 C=3.53779 mu=1.3402 alpha=38.61 epsHOMO=-0.2619 epsLUMO=0.081 epsgap=0.3429 <R2>=382.8628 zpve=0.108241 U0=-194.261089 U=-194.255495 H=-194.254551 G=-194.28893 Cv=18.431 pbc="F F F"
C       -0.00379012       1.52196790       0.01027996
C       -0.03589372      -0.00778254       0.00225671
C       -1.45219016      -0.56653711       0.01284386
O       -1.36799785      -1.98394604       0.00453606
H        1.02477576       1.89411231       0.00239793
H       -0.51286674       1.93764614      -0.86653888
H       -0.49584080       1.92801344       0.90121721
H        0.48140784      -0.39530552      -0.88316064
H        0.49828589      -0.40486256       0.87330348
H       -1.98734220      -0.20399494       0.90666062
H       -2.00431485      -0.19459473      -0.86666460
H       -2.26171819      -2.33824298       0.01034748
12
Properties=species:S:1:pos:R:3 A=28.29567 B=4.14901 C=3.88349 mu=1.0363 alpha=39.34 epsHOMO=-0.2503 epsLUMO=0.0925 epsgap=0.3428 <R2>=368.9331 zpve=0.107895 U0=-194.254127 U=-194.248585 H=-194.247641 G=-194.281899 Cv=17.888 pbc="F F F"
C       -0.00519551       1.50868224       0.03308760
C        0.01316580      -0.01037819       0.01988643
O        0.69758944      -0.46344140       1.16868979
C        0.76688491      -1.86508183       1.24602669
H        1.01445476       1.90423799       0.02996018
H       -0.52990866       1.89184059      -0.84726911
H       -0.51263765       1.87805843       0.92875424
H       -1.01599507      -0.40998729       0.00714282
H        0.51093143      -0.38369435      -0.89219395
H       -0.23415841      -2.32451489       1.28977780
H        1.30129276      -2.29853663       0.38486095
H        1.30990287      -2.11811998       2.16013206
10
Properties=species:S:1:pos:R:3 A=14.79671 B=5.6956 C=4.58846 mu=0.0075 alpha=31.42 epsHOMO=-0.2594 epsLUMO=0.0584 epsgap=0.3179 <R2>=297.8398 zpve=0.085172 U0=-230.183076 U=-230.177723 H=-230.176779 G=-230.211195 Cv=16.837 pbc="F F F"
O       -0.01418735       1.42642242      -0.05423651
C       -0.00391839       0.00717714       0.03496062
C       -1.42317019      -0.55560600      -0.01256639
O       -2.11229413      -0.10563875      -1.17228313
H       -0.18987882       1.64154705      -0.97555148
H        0.59659504      -0.43315430      -0.77409095
H        0.47311116      -0.24903733       0.98747216
H       -1.39494859      -1.64975279      -0.06283188
H       -1.96497417      -0.27216915       0.90131972
H       -2.35925991       0.80944396      -1.00614597
12
Properties=species:S:1:pos:R:3 A=15.61472 B=6.31363 C=5.54514 mu=0.1136 alpha=41.96 epsHOMO=-0.2727 epsLUMO=0.1012 epsgap=0.3738 <R2>=298.6061 zpve=0.109284 U0=-157.116735 U=-157.11209 H=-157.111146 G=-157.143262 Cv=16.49 pbc="F F F"
C       -0.03602245       1.52092949       0.01569161
C        0.01938487       0.01004403       0.04814953
C        1.30891671      -0.71251995      -0.24920416
C        0.75347423      -0.70267714       1.15564676
H        0.90105691       1.95389291       0.38283338
H       -0.19640365       1.89437369      -1.00208569
H       -0.84685273       1.90588930       0.64451322
H       -0.88416809      -0.48001889      -0.30566335
H        1.26900901      -1.63903068      -0.81150371
H        2.19010738      -0.11131209      -0.44927513
H        1.26248862      -0.09487455       1.89690028
H        0.33540836      -1.62248918       1.54980695
10
Properties=species:S:1:pos:R:3 A=18.21931 B=6.63877 C=5.92459 mu=1.812 alpha=35.01 epsHOMO=-0.2633 epsLUMO=0.1052 epsgap=0.3685 <R2>=267.2979 zpve=0.085275 U0=-193.039603 U=-193.035186 H=-193.034242 G=-193.065979 Cv=14.764 pbc="F F F"
C       -0.01646343       1.51830705       0.00771445
C       -0.02743227       0.01657694      -0.10889741
C        0.77296553      -0.70131886      -1.10863115
O        1.17212293      -0.66702969       0.26278829
H        0.91865980       1.92914217      -0.38285880
H       -0.85158014       1.95456506      -0.55109460
H       -0.11487702       1.82596470       1.05397777
H       -0.93582598      -0.47350600       0.24682793
H        0.44443922      -1.67201495      -1.47810622
H        1.40538284      -0.13600339      -1.79271491
11
Properties=species:S:1:pos:R:3 A=16.58914 B=7.18798 C=6.11415 mu=1.1353 alpha=39.02 epsHOMO=-0.2304 epsLUMO=0.0968 epsgap=0.3271 <R2>=270.5508 zpve=0.097671 U0=-173.147782 U=-173.143343 H=-173.142399 G=-173.174073 Cv=15.298 pbc="F F F"
C       -0.05275541       1.47419574       0.00999108
N        0.01940516       0.02189947       0.06334866
C        1.32511048      -0.56446850      -0.21420725
C        0.78051759      -0.54057993       1.17242760
H        0.86784202       1.97176076       0.36297285
H       -0.23845155       1.79095005      -1.02142866
H       -0.88683448       1.81938959       0.62950398
H        1.31992909      -1.48186782      -0.79602038
H        2.15202820       0.11020204      -0.43285248
H        1.24563570       0.14996098       1.87499245
H        0.37013358      -1.44020447       1.62233365
10
Properties=species:S:1:pos:R:3 A=16.79477 B=6.71015 C=5.86781 mu=1.3894 alpha=34.64 epsHOMO=-0.239 epsLUMO=0.0775 epsgap=0.3166 <R2>=263.966 zpve=0.085106 U0=-193.034988 U=-193.030356 H=-193.029411 G=-193.061689 Cv=15.679 pbc="F F F"
O        0.21577583       1.35386859      -0.10695107
C        0.01628099      -0.02832718      -0.02915694
C       -0.39081465      -0.71497009       1.24315669
C       -1.35118138      -0.64280380       0.06273589
H       -0.43642338       1.79062849       0.45006761
H        0.74981167      -0.52404050      -0.65624767
H        0.05959375      -1.66840483       1.49729237
H       -0.61369353      -0.08848006       2.10170640
H       -2.19821932       0.03058430       0.15411451
H       -1.56395912      -1.54640426      -0.49826515
12
Properties=species:S:1:pos:R:3 A=10.66107 B=10.66107 C=6.30452 mu=0 alpha=41.83 epsHOMO=-0.2982 epsLUMO=0.0956 epsgap=0.3938 <R2>=268.4432 zpve=0.110511 U0=-157.115484 U=-157.111322 H=-157.110378 G=-157.141657 Cv=14.696 pbc="F F F"
C       -0.02542957       1.54032578      -0.04215944
C        1.52564399       1.50419989       0.04121276
C        1.42146727       0.06146790       0.60844885
C       -0.02638833      -0.01070956       0.04935088
H       -0.46591372       1.99639894       0.84962894
H       -0.47900239       2.00028207      -0.92365389
H        1.98248278       1.51375334      -0.95303183
H        2.02191365       2.25986579       0.65522129
H        2.14291679      -0.67956358       0.25531480
H        1.43105853       0.05751479       1.70261879
H       -0.79053440      -0.48530296       0.66996573
H       -0.05233245      -0.47238446      -0.94236394
10
Properties=species:S:1:pos:R:3 A=12.06545 B=11.77731 C=6.71997 mu=1.7978 alpha=34.56 epsHOMO=-0.2424 epsLUMO=0.0859 epsgap=0.3283 <R2>=236.9759 zpve=0.086675 U0=-193.034094 U=-193.029968 H=-193.029024 G=-193.060777 Cv=12.915 pbc="F F F"
C       -0.03489789       1.55259455      -0.08507691
C        1.49349183       1.45459700       0.10114677
O        1.42725884       0.02348990       0.27254886
C       -0.00634758       0.02236494       0.10944630
H       -0.56579210       2.11301721       0.68591527
H       -0.36628352       1.89393380      -1.06692327
H        2.10031724       1.73525720      -0.76898349
H        1.90023090       1.95506611       0.98896748
H       -0.51987849      -0.35595179       1.00235948
H       -0.31970062      -0.57567421      -0.75559275
12
Properties=species:S:1:pos:R:3 A=8.63483 B=4.11977 C=2.88825 mu=0.6875 alpha=45.37 epsHOMO=-0.2392 epsLUMO=0.0192 epsgap=0.2584 <R2>=452.5112 zpve=0.100501 U0=-248.375248 U=-248.368823 H=-248.367879 G=-248.405354 Cv=21.616 pbc="F F F"
C       -0.10255370       1.49907127      -0.00133642
C       -0.00519774      -0.00343114      -0.02723470
C       -0.00688536      -0.76890740       1.26434744
N        0.08186799      -0.69202791      -1.10087306
O        0.07439067       0.13215394      -2.24195258
H        0.78342093       1.94690862      -0.46354050
H       -0.96150430       1.83614082      -0.59021965
H       -0.19854173       1.87462989       1.01931607
H       -0.92620012      -0.57297946       1.82982479
H        0.07256154      -1.84064782       1.07516863
H        0.82937178      -0.45553340       1.90133089
H        0.13975924      -0.51254299      -2.95389260
10
Properties=species:S:1:pos:R:3 A=9.17136 B=9.04195 C=4.5531 mu=1.8689 alpha=43.14 epsHOMO=-0.2029 epsLUMO=0.0499 epsgap=0.2528 <R2>=303.9808 zpve=0.082433 U0=-210.101789 U=-210.097816 H=-210.096872 G=-210.12818 Cv=14.821 pbc="F F F"
N       -0.00829694       1.35362838       0.00995971
C        1.28033254       1.82457421      -0.00022459
C        2.12216639       0.73698898      -0.01445600
C        1.30849904      -0.43109580      -0.01284154
C       -0.00342782      -0.01836884       0.00235736
H       -0.83243234       1.92772668       0.02122995
H        1.48471820       2.88312630       0.00354313
H        3.20066918       0.77343077      -0.02488416
H        1.64810599      -1.45539683      -0.02180394
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Properties=species:S:1:pos:R:3 A=9.77329 B=9.41192 C=4.7946 mu=3.6193 alpha=39.13 epsHOMO=-0.2253 epsLUMO=0.0332 epsgap=0.2585 <R2>=283.6817 zpve=0.071145 U0=-226.160842 U=-226.157088 H=-226.156144 G=-226.187104 Cv=13.371 pbc="F F F"
N       -0.00996090       1.35636172       0.01000855
C        1.29535422       1.79575578      -0.00047017
C        2.05550519       0.65637438      -0.01422927
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Properties=species:S:1:pos:R:3 A=9.50228 B=9.29497 C=4.69874 mu=0.5571 alpha=39.2 epsHOMO=-0.2246 epsLUMO=0.0199 epsgap=0.2445 <R2>=289.005 zpve=0.069883 U0=-229.969129 U=-229.965414 H=-229.96447 G=-229.995393 Cv=13.358 pbc="F F F"
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C        2.11664681       0.74375623      -0.01441494
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C        0.01629568      -0.00777185       0.00191294
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8
Properties=species:S:1:pos:R:3 A=10.10926 B=9.69372 C=4.94857 mu=1.5081 alpha=35.17 epsHOMO=-0.2509 epsLUMO=0.001 epsgap=0.2519 <R2>=269.2444 zpve=0.058593 U0=-246.02915 U=-246.025614 H=-246.024669 G=-246.055309 Cv=12.04 pbc="F F F"
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C        1.26496982       1.76855319      -0.00061744
C        2.04955750       0.66630033      -0.01406047
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C        0.04019820       0.00561577       0.00183569
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17
Properties=species:S:1:pos:R:3 A=4.4178 B=4.41753 C=4.41717 mu=0.0003 alpha=56.01 epsHOMO=-0.3145 epsLUMO=0.0737 epsgap=0.3882 <R2>=486.2719 zpve=0.158836 U0=-197.632222 U=-197.625241 H=-197.624297 G=-197.661411 Cv=26.084 pbc="F F F"
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C        0.00210320      -0.00413672       0.00196980
C        0.74643954      -0.51390760       1.24887638
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C        0.72234971      -0.50049606      -1.26445632
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H        1.77964786      -0.14975834       1.26944035
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15
Properties=species:S:1:pos:R:3 A=4.69474 B=4.66938 C=4.47909 mu=1.384 alpha=49.04 epsHOMO=-0.2601 epsLUMO=0.0664 epsgap=0.3265 <R2>=449.0573 zpve=0.134977 U0=-233.560626 U=-233.553779 H=-233.552834 G=-233.589759 Cv=25.128 pbc="F F F"
C       -0.00855999       1.54270147       0.00152717
C        0.00506780       0.00702635       0.01856160
C        0.76137731      -0.51839196       1.24766443
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9
Properties=species:S:1:pos:R:3 A=10.21876 B=4.04324 C=2.94978 mu=2.8579 alpha=42.02 epsHOMO=-0.2654 epsLUMO=-0.0575 epsgap=0.2079 <R2>=416.7799 zpve=0.065175 U0=-229.927277 U=-229.921622 H=-229.920677 G=-229.955843 Cv=18.723 pbc="F F F"
C       -0.00693851       1.49559567      -0.01063358
C       -0.02986170      -0.01594623       0.06248673
O       -0.08815239      -0.63215062       1.10334812
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C        0.06738132      -1.26058341      -2.28623129
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H        0.10466868      -1.77036047      -3.21832617
8
Properties=species:S:1:pos:R:3 A=10.16063 B=4.15847 C=3.0056 mu=3.3351 alpha=37.08 epsHOMO=-0.3007 epsLUMO=-0.0889 epsgap=0.2118 <R2>=397.7757 zpve=0.05451 U0=-246.027383 U=-246.022024 H=-246.02108 G=-246.055769 Cv=16.963 pbc="F F F"
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C       -0.02919740      -0.00338745       0.07151218
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H       -0.85663933       1.84864400      -0.61618135
H       -0.06416540       1.92131542       0.99203818
8
Properties=species:S:1:pos:R:3 A=10.68423 B=4.3198 C=3.07993 mu=5.1815 alpha=38.31 epsHOMO=-0.2739 epsLUMO=-0.0438 epsgap=0.2301 <R2>=384.5574 zpve=0.056619 U0=-242.19573 U=-242.190591 H=-242.189646 G=-242.223513 Cv=17.465 pbc="F F F"
N       -0.05232108       1.34991769       0.15535538
C        0.08549378      -0.01476951       0.02668890
N        1.14555215      -0.71993906      -0.03966037
C       -1.19426556      -0.71152088       0.01802151
N       -2.22747610      -1.22790543       0.00132148
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H       -0.94458527       1.76600473      -0.05932293
H        1.98312429      -0.13415500      -0.02878551
9
Properties=species:S:1:pos:R:3 A=9.08854 B=4.42607 C=3.03169 mu=0.9461 alpha=36.51 epsHOMO=-0.2538 epsLUMO=-0.0964 epsgap=0.1574 <R2>=399.222 zpve=0.064992 U0=-267.10335 U=-267.097658 H=-267.096714 G=-267.132534 Cv=17.806 pbc="F F F"
C       -0.43126066       1.30586664      -0.12758585
C        0.25285715      -0.01026988       0.13138867
O        0.69872099      -0.36890333       1.19604690
C        0.38978943      -0.96773680      -1.06226208
O       -0.01611268      -0.71564293      -2.16583718
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H       -1.44270433       1.13069361      -0.50923371
H       -0.46757554       1.89548158       0.78836479
H        0.90329886      -1.91558845      -0.79531972
9
Properties=species:S:1:pos:R:3 A=10.08927 B=4.54115 C=3.13487 mu=2.7707 alpha=38.09 epsHOMO=-0.2561 epsLUMO=-0.064 epsgap=0.192 <R2>=384.4827 zpve=0.067668 U0=-263.278851 U=-263.273589 H=-263.272645 G=-263.306835 Cv=17.972 pbc="F F F"
N       -0.16032929       1.08528962      -0.45398652
C        0.18649127      -0.08762327       0.14758021
N        1.28979627      -0.46427423       0.67927030
C       -0.94204384      -1.08440264       0.20423621
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H        2.01738195       0.24991828       0.59881811
H       -0.67740148      -2.01003995       0.74746441
13
Properties=species:S:1:pos:R:3 A=7.92874 B=3.8272 C=2.82581 mu=0.6578 alpha=51.2 epsHOMO=-0.2589 epsLUMO=0.0571 epsgap=0.316 <R2>=481.9854 zpve=0.112471 U0=-195.186772 U=-195.180446 H=-195.179502 G=-195.215658 Cv=22.569 pbc="F F F"
C       -0.01763434       1.54859468      -0.00253584
C       -0.01719180       0.00735789       0.03269604
C        0.75818463      -0.52820155       1.25278862
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C       -2.50796392      -0.94005629       0.00478552
H        1.00944396       1.92639613      -0.02632830
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H       -0.51243000       1.95339892       0.88560642
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H        0.28968458      -0.19345372       2.18334679
H        0.77833392      -1.62102506       1.25783727
H        1.78952492      -0.16181727       1.23574954
H       -3.49998244      -1.31810165      -0.00723572
12
Properties=species:S:1:pos:R:3 A=7.90009 B=3.95466 C=2.88643 mu=3.9512 alpha=46.23 epsHOMO=-0.318 epsLUMO=0.0365 epsgap=0.3545 <R2>=460.694 zpve=0.102281 U0=-211.295796 U=-211.289821 H=-211.288877 G=-211.324525 Cv=20.467 pbc="F F F"
C       -0.00242350       1.55035837       0.01056187
C       -0.01856600       0.01004352      -0.02261770
C       -1.45045318      -0.55766178       0.01293347
C        0.70125749      -0.48583168      -1.20172764
N        1.26190946      -0.87126766      -2.13619740
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H       -0.50134251       1.90346839       0.91755862
H        0.52481877      -0.36222456       0.85525462
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H       -1.44438296      -1.65026927       0.00754107
H       -1.95805494      -0.21725882       0.91996760
11
Properties=species:S:1:pos:R:3 A=8.30095 B=3.97615 C=2.93764 mu=2.7429 alpha=42.87 epsHOMO=-0.2704 epsLUMO=0.0278 epsgap=0.2983 <R2>=440.0738 zpve=0.091554 U0=-227.338075 U=-227.332253 H=-227.331309 G=-227.366638 Cv=19.946 pbc="F F F"
C       -0.01064295       1.54128691       0.00722087
C       -0.00203811       0.00756015       0.03863463
N        0.76268677      -0.47101822       1.19250856
C       -1.38541954      -0.52099256      -0.00194097
N       -2.45680847      -0.95636072       0.00694969
H        1.02043523       1.90106589       0.00392365
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H       -0.51849536       1.94150431       0.89013197
H        0.50418828      -0.35805500      -0.86276072
H        0.30070681      -0.18364934       2.05155305
H        0.78148992      -1.48670299       1.20428183
11
Properties=species:S:1:pos:R:3 A=8.55919 B=3.89952 C=2.91869 mu=1.3582 alpha=44.03 epsHOMO=-0.2665 epsLUMO=0.0336 epsgap=0.3001 <R2>=444.6452 zpve=0.088908 U0=-231.108368 U=-231.102292 H=-231.101348 G=-231.137061 Cv=21.306 pbc="F F F"
C       -0.00754278       1.55566144       0.08650633
C        0.01207541       0.02096553       0.04935916
O       -1.29150251      -0.52785128       0.22126386
C        0.65093362      -0.47718651      -1.17430507
C        1.13902673      -0.86577343      -2.20205518
H        1.00824243       1.95969458       0.04929733
H       -0.56272245       1.95192010      -0.76978085
H       -0.49328161       1.88929438       1.00704123
H        0.57811967      -0.34464907       0.91458864
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H        1.58078877      -1.22365060      -3.09919447
10
Properties=species:S:1:pos:R:3 A=8.55908 B=4.01671 C=2.97882 mu=3.269 alpha=39.28 epsHOMO=-0.3051 epsLUMO=0.0115 epsgap=0.3166 <R2>=424.3395 zpve=0.078602 U0=-247.214861 U=-247.209162 H=-247.208218 G=-247.243338 Cv=19.252 pbc="F F F"
C       -0.00992462       1.54951908       0.00732200
C        0.00740485       0.01722020       0.05031270
O        0.72085722      -0.49630479       1.15864583
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H        1.01892314       1.91630447       0.02724149
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H       -0.54800426       1.95377611       0.87053664
H        0.53602846      -0.36494195      -0.82970945
H        0.27702643      -0.20644534       1.96421773
13
Properties=species:S:1:pos:R:3 A=7.66289 B=3.70925 C=2.79937 mu=2.6921 alpha=46.58 epsHOMO=-0.2469 epsLUMO=-0.0188 epsgap=0.2281 <R2>=482.0475 zpve=0.112328 U0=-232.364952 U=-232.358577 H=-232.357633 G=-232.394589 Cv=21.434 pbc="F F F"
C       -0.02629647       1.53877116      -0.00783747
C        0.01468904       0.00095310       0.00166037
C        0.74737862      -0.53388859       1.24420471
C       -1.40211264      -0.53859257      -0.01557820
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H       -0.57756514       1.92360883       0.85796386
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H        0.22958380      -0.23909403       2.16431052
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H        1.76267153      -0.12846566       1.29050755
H       -2.00861510      -0.22792742       0.87121666
11
Properties=species:S:1:pos:R:3 A=8.31096 B=4.07963 C=2.92918 mu=2.8354 alpha=39.16 epsHOMO=-0.255 epsLUMO=-0.0279 epsgap=0.2271 <R2>=432.1489 zpve=0.088443 U0=-268.287661 U=-268.281505 H=-268.280561 G=-268.316982 Cv=20.344 pbc="F F F"
C       -0.05483118       1.46032843      -0.17068647
C        0.07105714      -0.03524485       0.11225841
O        0.58204486      -0.33316656       1.40176256
C       -1.27639279      -0.74383027       0.03051185
O       -2.11855775      -0.49643175      -0.79163412
H        0.93158072       1.93091398      -0.23353204
H       -0.57713995       1.61290939      -1.11835562
H       -0.62444315       1.94776119       0.62573670
H        0.69687521      -0.50071620      -0.67159471
H        1.45603316       0.06066659       1.47858584
H       -1.40723217      -1.53388627       0.80211181
12
Properties=species:S:1:pos:R:3 A=8.9331 B=4.19405 C=2.96046 mu=3.7163 alpha=44.42 epsHOMO=-0.2424 epsLUMO=0.0327 epsgap=0.2751 <R2>=441.85 zpve=0.10227 U0=-248.430371 U=-248.424309 H=-248.423365 G=-248.459383 Cv=19.918 pbc="F F F"
C       -0.09776499       1.44917268       0.04561984
N        0.01043053       0.00373818      -0.00070600
C        0.05323028      -0.71432112       1.25264891
C        0.06728716      -0.64067225      -1.20060778
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H        0.13297722      -1.78696336       1.05851351
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H        0.14762240      -1.73801339      -1.06805139
11
Properties=species:S:1:pos:R:3 A=10.13982 B=3.81346 C=2.86965 mu=2.9514 alpha=39.33 epsHOMO=-0.2699 epsLUMO=-0.0262 epsgap=0.2437 <R2>=440.1727 zpve=0.088924 U0=-268.301176 U=-268.295084 H=-268.29414 G=-268.331307 Cv=19.824 pbc="F F F"
C       -0.01708808       1.44281136       0.03225501
C       -0.05544542      -0.06560572      -0.02375999
O       -0.17379913      -0.76196233       0.96223129
C        0.06068107      -0.73615179      -1.38825252
O        0.00877771      -2.12574390      -1.27749486
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H       -0.83050523       1.86542281      -0.56780350
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H        1.00312898      -0.40389029      -1.85592942
H       -0.09063255      -2.29450960      -0.32608019
13
Properties=species:S:1:pos:R:3 A=9.55216 B=3.57844 C=2.7341 mu=2.6168 alpha=46.19 epsHOMO=-0.2423 epsLUMO=-0.0072 epsgap=0.2351 <R2>=489.8518 zpve=0.112006 U0=-232.377706 U=-232.371073 H=-232.370129 G=-232.408256 Cv=21.716 pbc="F F F"
C       -0.04384102       1.54099793      -0.03913814
C        0.02765132       0.01885817       0.04778773
C        0.76814644      -0.48842218       1.28000847
C        0.87850208      -1.99746312       1.42393323
O        1.24179142       0.26651340       2.09788702
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H       -0.55173626       1.95737759       0.83440529
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H        1.42001187      -2.24449367       2.33776426
H       -0.11750602      -2.45360651       1.45141965
12
Properties=species:S:1:pos:R:3 A=9.78802 B=3.78441 C=2.84416 mu=3.499 alpha=42.54 epsHOMO=-0.2438 epsLUMO=0.0355 epsgap=0.2793 <R2>=457.447 zpve=0.101847 U0=-248.448467 U=-248.441988 H=-248.441044 G=-248.478935 Cv=21.374 pbc="F F F"
C       -0.00220144       1.53344329      -0.05960369
C       -0.03235837       0.01206167       0.06840265
C        0.69666086      -0.48196462       1.31828322
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H       -0.59707204       1.86206427      -0.91645604
H       -0.39728839       1.99920712       0.84545201
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H        0.39947165      -0.46906818      -0.81777020
H        0.63281951      -2.43917647       0.60874785
H        1.35708014      -2.22217793       2.16303522
12
Properties=species:S:1:pos:R:3 A=10.01185 B=3.84195 C=2.87635 mu=3.5402 alpha=43.61 epsHOMO=-0.2418 epsLUMO=0.0387 epsgap=0.2805 <R2>=458.9803 zpve=0.101735 U0=-248.443503 U=-248.436899 H=-248.435955 G=-248.474272 Cv=20.967 pbc="F F F"
C        0.00619941       1.45933202      -0.03893859
N       -0.06411616       0.01422963      -0.12046901
C       -1.20595394      -0.68196796       0.16117120
C       -1.08982704      -2.19284899       0.02095775
O       -2.24482911      -0.14443077       0.49994418
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H        0.25692001       1.90395263      -1.00876215
H       -0.97856026       1.81121438       0.27082194
H        0.75820982      -0.49543660      -0.39464024
H       -0.09909703      -2.53543104      -0.28970003
H       -1.34097671      -2.65395851       0.97972885
H       -1.82903100      -2.53483935      -0.70813076
11
Properties=species:S:1:pos:R:3 A=10.44045 B=4.04692 C=2.98547 mu=3.5648 alpha=39.51 epsHOMO=-0.2436 epsLUMO=0.0599 epsgap=0.3034 <R2>=428.404 zpve=0.091713 U0=-264.504487 U=-264.498452 H=-264.497508 G=-264.533633 Cv=20.274 pbc="F F F"
C        0.00922630       1.45021814      -0.03194543
N       -0.01429488      -0.00054646      -0.01782667
C       -1.21576579      -0.67252403       0.04421896
N       -1.09733352      -2.04644898      -0.15997741
O       -2.28599299      -0.12893711       0.24196027
H        0.89659038       1.81885022       0.49120949
H        0.00233950       1.86388504      -1.04914155
H       -0.88562684       1.79943346       0.48353298
H        0.75257305      -0.47506631      -0.46719265
H       -0.24882333      -2.48772194       0.16375654
H       -1.93419610      -2.53898393       0.11482880
12
Properties=species:S:1:pos:R:3 A=9.69683 B=4.1533 C=3.01703 mu=1.1876 alpha=43.57 epsHOMO=-0.2595 epsLUMO=0.0352 epsgap=0.2948 <R2>=443.1687 zpve=0.102062 U0=-248.416462 U=-248.410358 H=-248.409414 G=-248.445651 Cv=20.256 pbc="F F F"
C       -0.09160695       1.37540046      -0.00729426
O       -0.06964534      -0.04831581      -0.11148812
C        0.68114625      -0.56142673      -1.10732458
C        0.60405298      -2.06701550      -1.08766892
N        1.32645533       0.19266343      -1.89967731
H        0.91463916       1.76843655       0.16257460
H       -0.48562826       1.82624615      -0.92235216
H       -0.73971430       1.60007423       0.84110605
H       -0.43430065      -2.39242162      -1.20325205
H        1.20627110      -2.50049977      -1.88745640
H        0.95651337      -2.44976670      -0.12501838
H        1.83504115      -0.36104361      -2.58486055
11
Properties=species:S:1:pos:R:3 A=10.20392 B=4.16834 C=3.07281 mu=1.7569 alpha=39.33 epsHOMO=-0.2685 epsLUMO=0.0174 epsgap=0.2859 <R2>=427.6606 zpve=0.089436 U0=-268.32127 U=-268.315051 H=-268.314106 G=-268.351214 Cv=19.501 pbc="F F F"
C        0.07295254       1.38840919       0.06442046
O        0.21049114      -0.03740028       0.04612736
C        0.50102805      -0.57224288      -1.15975346
C        0.62218715      -2.07378323      -1.06030684
O        0.63922154       0.08224418      -2.16157325
H        1.00029720       1.87062570      -0.25532064
H       -0.73338957       1.70782089      -0.60080454
H       -0.15751280       1.65154060       1.09692954
H       -0.31330001      -2.50202851      -0.68941906
H        0.85646588      -2.48430275      -2.04157352
H        1.40651685      -2.34055496      -0.34634301
10
Properties=species:S:1:pos:R:3 A=10.68182 B=4.39532 C=3.17969 mu=2.329 alpha=35.5 epsHOMO=-0.2669 epsLUMO=0.0575 epsgap=0.3244 <R2>=398.5908 zpve=0.079271 U0=-284.385189 U=-284.379361 H=-284.378417 G=-284.414085 Cv=19.084 pbc="F F F"
C       -0.02645771       1.38305753       0.02085660
O        0.04139566      -0.04439503      -0.00277452
C        0.66775338      -0.56001625      -1.09000344
N        0.72605063      -1.92219983      -0.98822954
O        1.12952381       0.09648143      -1.99322180
H        0.97529779       1.82044307       0.02387306
H       -0.57085698       1.76214621      -0.84790425
H       -0.55410722       1.63835731       0.94043594
H        0.12662696      -2.38401590      -0.32566929
H        0.97230070      -2.41798421      -1.82732573
10
Properties=species:S:1:pos:R:3 A=10.20696 B=3.93135 C=2.9219 mu=4.5676 alpha=35.87 epsHOMO=-0.246 epsLUMO=0.0273 epsgap=0.2733 <R2>=418.5967 zpve=0.078222 U0=-284.360325 U=-284.354148 H=-284.353204 G=-284.390143 Cv=20.089 pbc="F F F"
N       -0.08115607       1.31807026       0.01276742
C        0.05442259      -0.04477733       0.08155388
O        1.12163074      -0.59783950       0.20940553
C       -1.28687786      -0.79011642       0.06178435
O       -1.04605114      -2.13954195      -0.23957158
H        0.76623366       1.85991128      -0.04483425
H       -0.93021346       1.74567447      -0.31565615
H       -1.74559696      -0.65521334       1.05526700
H       -1.96026061      -0.31149222      -0.67026256
H       -1.85637296      -2.63017646      -0.07625478
10
Properties=species:S:1:pos:R:3 A=10.14389 B=4.0714 C=3.02223 mu=5.3004 alpha=35.19 epsHOMO=-0.2527 epsLUMO=0.0208 epsgap=0.2735 <R2>=408.0279 zpve=0.080317 U0=-284.372483 U=-284.367172 H=-284.366228 G=-284.40095 Cv=17.931 pbc="F F F"
N        0.01838100       0.93057357       0.04943058
H       -0.70674506       0.56116798      -0.55550134
H        0.68248307       0.18430002       0.21487099
H        0.21928084       2.79858558      -0.32670585
C       -0.54586914       1.44688585       1.30274586
C       -0.80466975       2.96030569       1.21052835
O       -0.21468822       3.53648884       0.15531687
O       -1.45295676       3.56338618       2.02143528
H       -1.47662579       0.96512183       1.62072169
H        0.17781209       1.30324286       2.11157176
13
Properties=species:S:1:pos:R:3 A=6.6508 B=4.19317 C=3.39441 mu=2.2854 alpha=42.01 epsHOMO=-0.2597 epsLUMO=0.0631 epsgap=0.3228 <R2>=438.3028 zpve=0.11345 U0=-269.479234 U=-269.472993 H=-269.472049 G=-269.508213 Cv=22.072 pbc="F F F"
C       -0.02775167       1.53421433       0.00651151
C        0.08343246       0.01218277       0.05258986
O        0.95856392      -0.48200710      -0.96694113
C        0.69767574      -0.49516451       1.35948812
O        2.02247062      -0.02842530       1.52222186
H        0.94333763       1.98841434       0.21841589
H       -0.37320516       1.87354041      -0.97716908
H       -0.74773817       1.89256394       0.74926853
H       -0.91671848      -0.43697036      -0.06040528
H        0.76726710      -0.01412177      -1.78502043
H        0.11650002      -0.13351914       2.21392431
H        0.65814685      -1.59563445       1.36274474
H        2.46378566      -0.22762476       0.68698431
17
Properties=species:S:1:pos:R:3 A=7.26511 B=3.32874 C=2.54491 mu=0.0618 alpha=56.26 epsHOMO=-0.3085 epsLUMO=0.085 epsgap=0.3934 <R2>=565.8412 zpve=0.159632 U0=-197.629387 U=-197.622325 H=-197.621381 G=-197.659365 Cv=25.169 pbc="F F F"
C        0.05879035       1.56174169      -0.01945240
C       -0.01544024       0.03182306       0.00308332
C       -1.44103237      -0.54862028       0.05028629
C       -1.40777007      -2.07231030      -0.13012010
C       -2.18400529      -0.17659759       1.34114303
H        1.09435638       1.90233607      -0.11900072
H       -0.50689566       1.97217319      -0.86388098
H       -0.34407951       2.00628082       0.89579522
H        0.48926758      -0.36011214      -0.88953902
H        0.55254938      -0.35139446       0.86269887
H       -2.00031575      -0.12153682      -0.79559684
H       -0.85501131      -2.55065810       0.68775438
H       -2.41787513      -2.49543628      -0.13720127
H       -0.91928762      -2.35363802      -1.06914014
H       -3.19100197      -0.60699559       1.35137051
H       -1.65197294      -0.56010584       2.22063481
H       -2.28793759       0.90575132       1.46079572
15
Properties=species:S:1:pos:R:3 A=8.11598 B=3.43678 C=2.66869 mu=1.3894 alpha=49.45 epsHOMO=-0.2617 epsLUMO=0.0733 epsgap=0.335 <R2>=521.8605 zpve=0.136091 U0=-233.555951 U=-233.549143 H=-233.548199 G=-233.585602 Cv=23.99 pbc="F F F"
C       -0.03841227       1.55621396       0.00935837
C        0.01907135       0.02716079      -0.02074203
C        0.73141506      -0.52709328      -1.25454422
C        0.83975868      -2.05206973      -1.22872655
O       -0.01226470      -0.08514394      -2.38973758
H        0.96845664       1.98863424       0.03526234
H       -0.54377006       1.93824134      -0.88074407
H       -0.57652955       1.91383386       0.89256698
H        0.53166867      -0.34991486       0.87240999
H       -0.99727186      -0.38638654      -0.00185289
H        1.74909346      -0.09943025      -1.28826184
H        1.34143968      -2.42487137      -2.12957624
H        1.41822012      -2.39229108      -0.36340871
H       -0.15616765      -2.50443859      -1.18308875
H        0.43090825      -0.40901616      -3.17979642
15
Properties=species:S:1:pos:R:3 A=7.55335 B=3.78323 C=2.80566 mu=1.0758 alpha=49.8 epsHOMO=-0.2476 epsLUMO=0.086 epsgap=0.3336 <R2>=507.9614 zpve=0.135681 U0=-233.545899 U=-233.539034 H=-233.53809 G=-233.57582 Cv=23.573 pbc="F F F"
C       -0.00857605       1.38097833       0.09454670
O       -0.02255106      -0.00739461      -0.13062576
C       -1.30243341      -0.61997805      -0.02088309
C       -1.18687286      -1.97885751      -0.70303918
C       -1.75587824      -0.74662760       1.43714508
H        1.00321550       1.73258087      -0.12443496
H       -0.71511468       1.90838275      -0.56674280
H       -0.24909065       1.64967237       1.13384681
H       -2.03737978      -0.00432241      -0.56884198
H       -0.44792779      -2.59945605      -0.18596870
H       -2.14751041      -2.50225525      -0.69102581
H       -0.86524212      -1.85860679      -1.74077836
H       -2.73321482      -1.23674908       1.49205117
H       -1.03621350      -1.34483828       2.00544671
H       -1.84898410       0.22935483       1.92198087
15
Properties=species:S:1:pos:R:3 A=6.14183 B=5.17679 C=3.79297 mu=0.1068 alpha=52.92 epsHOMO=-0.2633 epsLUMO=0.0893 epsgap=0.3526 <R2>=439.1643 zpve=0.137025 U0=-196.409349 U=-196.403398 H=-196.402453 G=-196.437676 Cv=22.258 pbc="F F F"
C       -0.03913204       1.50456305       0.04978913
C        0.00985856      -0.01113880       0.01248619
C       -1.24167981      -0.66663044      -0.53989979
C        1.33803387      -0.66895748      -0.27400430
C        0.75126442      -0.72221586       1.11862571
H        0.88633040       1.92490040       0.45579358
H       -0.18183878       1.92045743      -0.95489291
H       -0.86832076       1.85815718       0.67439648
H       -1.43570890      -0.34344387      -1.56976411
H       -1.15326757      -1.75757800      -0.54433832
H       -2.12221416      -0.40570820       0.05951361
H        1.34398374      -1.58235208      -0.86005084
H        2.20196897      -0.03329084      -0.43929326
H        1.21949576      -0.12246018       1.89246580
H        0.36153319      -1.67153717       1.47171932
13
Properties=species:S:1:pos:R:3 A=6.49534 B=5.52329 C=3.9108 mu=1.8235 alpha=45.7 epsHOMO=-0.2596 epsLUMO=0.091 epsgap=0.3505 <R2>=405.521 zpve=0.112851 U0=-232.335768 U=-232.329981 H=-232.329037 G=-232.364091 Cv=20.719 pbc="F F F"
C       -0.03970330       1.50954998      -0.04112233
C       -0.03023556      -0.00335329      -0.06498361
C       -1.24613189      -0.68356648       0.52531190
C        0.78937201      -0.71129193      -1.06027559
O        1.22546798      -0.60059036       0.29712283
H        0.88992772       1.90948478      -0.45296558
H       -0.87952723       1.90350108      -0.62376642
H       -0.14448576       1.87590604       0.98604429
H       -2.15218727      -0.41012616      -0.02629495
H       -1.13412584      -1.77005431       0.49747032
H       -1.38586631      -0.38055453       1.56882757
H        0.50712690      -1.71386874      -1.38085018
H        1.37088104      -0.14369322      -1.78640853
13
Properties=species:S:1:pos:R:3 A=6.57648 B=5.31603 C=3.98453 mu=1.3822 alpha=45.85 epsHOMO=-0.2494 epsLUMO=0.0776 epsgap=0.327 <R2>=401.4888 zpve=0.113237 U0=-232.33341 U=-232.327734 H=-232.32679 G=-232.36147 Cv=21.17 pbc="F F F"
C       -0.03714052       1.53215920       0.01332310
C        0.01344335       0.02117019       0.01922005
O       -1.17476104      -0.59735284      -0.40931260
C        1.30744798      -0.69902106      -0.27389650
C        0.70844749      -0.71373504       1.12226318
H        0.89026861       1.96240279       0.40276135
H       -0.17846151       1.91561262      -1.00518522
H       -0.87011232       1.88955201       0.62730953
H       -1.28352265      -0.40225391      -1.34690641
H        1.23973813      -1.61642115      -0.84783774
H        2.20543993      -0.11523820      -0.44744474
H        1.19539159      -0.13889834       1.90240284
H        0.24735439      -1.63670241       1.45378480
10
Properties=species:S:1:pos:R:3 A=12.18399 B=5.1384 C=3.78868 mu=2.5732 alpha=40.19 epsHOMO=-0.263 epsLUMO=0.0277 epsgap=0.2907 <R2>=352.0378 zpve=0.080558 U0=-247.201165 U=-247.196699 H=-247.195755 G=-247.22841 Cv=15.51 pbc="F F F"
N       -0.04445152       1.25623533       0.31681915
C       -0.03914559       0.04913710      -0.01670558
C       -1.08749619      -1.04164446      -0.11488033
C        0.09869688      -1.90754844      -0.58225894
O        0.99647508      -0.76306629      -0.44028010
H        0.88935980       1.66481350       0.24916893
H       -1.54324114      -1.32235812       0.83572172
H       -1.86910036      -0.85713839      -0.85325910
H        0.39739753      -2.72227350       0.08158721
H        0.06945080      -2.25418345      -1.61796084
11
Properties=species:S:1:pos:R:3 A=10.79571 B=4.78732 C=3.54292 mu=2.7119 alpha=42.77 epsHOMO=-0.2415 epsLUMO=-0.0194 epsgap=0.2222 <R2>=379.6371 zpve=0.090544 U0=-231.15578 U=-231.150804 H=-231.149859 G=-231.184401 Cv=17.076 pbc="F F F"
O       -0.00101746       0.01846628      -0.20114742
C       -0.01405811       1.19658059       0.00205306
C       -1.13542911       2.22979148       0.21957980
C       -0.03500884       3.29097637       0.53052223
C        1.08469664       2.25947795       0.18994331
H       -1.71642814       2.41772662      -0.68901078
H       -1.83392757       1.98415059       1.02444244
H       -0.05534741       4.17585264      -0.10670963
H       -0.02541477       3.61399048       1.57278917
H        1.81074389       2.03288534       0.97578973
H        1.63600801       2.46255380      -0.73376244
10
Properties=species:S:1:pos:R:3 A=12.23436 B=4.97895 C=3.70561 mu=3.6671 alpha=39.73 epsHOMO=-0.25 epsLUMO=0.038 epsgap=0.288 <R2>=355.0934 zpve=0.080442 U0=-247.225618 U=-247.220897 H=-247.219953 G=-247.253218 Cv=16.1 pbc="F F F"
O        0.03184134      -0.03461682       0.00849836
C       -0.02440334       1.16440533       0.02160811
C       -1.14541322       2.23712809       0.03012901
C        0.00928805       3.27945878       0.04557758
N        0.93843838       2.14652109       0.03554396
H       -1.77030529       2.23779730      -0.86428437
H       -1.77632809       2.21765386       0.92007934
H        0.07170564       3.91863516      -0.84072193
H        0.06622603       3.89826625       0.94657952
H        1.94616840       2.09535713       0.03855945
9
Properties=species:S:1:pos:R:3 A=12.44643 B=5.23328 C=3.86599 mu=3.9339 alpha=35.4 epsHOMO=-0.2788 epsLUMO=0.0089 epsgap=0.2878 <R2>=336.0792 zpve=0.068574 U0=-267.106213 U=-267.101929 H=-267.100985 G=-267.13332 Cv=14.483 pbc="F F F"
O        0.04424004       0.03933243      -0.33071104
C       -0.04854479       1.17416230       0.00410076
C       -1.14211656       2.23611850       0.15338361
C        0.02332538       3.12357010       0.61681625
O        0.95663808       2.01190122       0.42603746
H       -1.62573755       2.51482212      -0.78401102
H       -1.90009213       1.99553386       0.90028663
H        0.28368077       3.96172751      -0.03229287
H        0.00782250       3.43942655       1.66162725
10
Properties=species:S:1:pos:R:3 A=11.54185 B=4.90368 C=3.63309 mu=2.5257 alpha=39.34 epsHOMO=-0.2437 epsLUMO=-0.0258 epsgap=0.2179 <R2>=359.152 zpve=0.07965 U0=-247.190194 U=-247.185543 H=-247.184599 G=-247.217688 Cv=16.083 pbc="F F F"
O        0.00053891       0.00665475      -0.09743049
C       -0.01371990       1.19213881       0.03139936
C       -1.10668681       2.26612284       0.17247913
N       -0.03543445       3.25123475       0.48533693
C        1.05328615       2.29521506       0.14383904
H       -1.65047970       2.42796175      -0.76886054
H       -1.83606786       2.11370530       0.97567410
H       -0.05434600       4.07193609      -0.10727051
H        1.80754206       2.16277968       0.92736250
H        1.56737937       2.47130277      -0.81152688
9
Properties=species:S:1:pos:R:3 A=12.18264 B=4.94228 C=3.68162 mu=0.8477 alpha=35.94 epsHOMO=-0.2647 epsLUMO=-0.0352 epsgap=0.2295 <R2>=344.5473 zpve=0.066989 U0=-267.068488 U=-267.063976 H=-267.063032 G=-267.095887 Cv=15.115 pbc="F F F"
O       -0.00031692       0.00676321      -0.17139774
C       -0.01417098       1.18672865      -0.00980279
C       -1.08283120       2.27653381       0.15574094
O       -0.03856115       3.26460423       0.27513986
C        1.02857270       2.30515693       0.12774311
H       -1.72923855       2.43647507      -0.71671274
H       -1.70219898       2.19346725       1.05800754
H        1.67366781       2.23923293       1.01324179
H        1.64705068       2.48224548      -0.76148355
15
Properties=species:S:1:pos:R:3 A=9.63416 B=4.10254 C=3.28665 mu=0.095 alpha=52.94 epsHOMO=-0.2896 epsLUMO=0.0927 epsgap=0.3823 <R2>=455.0215 zpve=0.138424 U0=-196.407957 U=-196.40245 H=-196.401505 G=-196.436159 Cv=20.299 pbc="F F F"
C       -0.47005934       1.44206547      -0.06684548
C        0.14287306       0.05485144       0.03747984
C        1.37254693      -0.30295273      -0.84679168
C        1.95947994      -1.09364561       0.35326039
C        0.99887433      -0.30768787       1.28563099
H        0.29210839       2.21844829       0.06844100
H       -0.93614604       1.60094605      -1.04612799
H       -1.24148161       1.59707353       0.69627593
H       -0.63517341      -0.70560132      -0.10055095
H        1.19338376      -0.84118177      -1.78129390
H        1.96867777       0.58857708      -1.07004184
H        1.69873597      -2.15500718       0.30521100
H        3.03253510      -1.01077235       0.54148058
H        1.48290386       0.58242428       1.70211026
H        0.51304296      -0.84979686       2.10121062
13
Properties=species:S:1:pos:R:3 A=9.93129 B=4.56362 C=3.63704 mu=1.6826 alpha=45.72 epsHOMO=-0.241 epsLUMO=0.0915 epsgap=0.3325 <R2>=407.6909 zpve=0.11459 U0=-232.33123 U=-232.325877 H=-232.324933 G=-232.359589 Cv=18.582 pbc="F F F"
C       -0.32308228       1.53751451       0.01947624
C        0.11847214       0.08900172      -0.00523140
C        0.87489284      -0.43763303      -1.24721738
C        1.97841048      -0.80657483      -0.23740356
O        1.27344926      -0.15419108       0.83794040
H        0.49211985       2.19658795      -0.29527664
H       -1.17615835       1.68923490      -0.65134808
H       -0.62776963       1.82747912       1.03013205
H       -0.71410200      -0.56389187       0.29597305
H        0.41033314      -1.26269706      -1.78910031
H        1.15560811       0.34596269      -1.95459519
H        2.09501012      -1.88349764      -0.05606083
H        2.96970344      -0.36924147      -0.40408009
13
Properties=species:S:1:pos:R:3 A=10.13697 B=4.32512 C=3.50912 mu=1.8995 alpha=45.45 epsHOMO=-0.2419 epsLUMO=0.0814 epsgap=0.3233 <R2>=414.1575 zpve=0.114694 U0=-232.325947 U=-232.320548 H=-232.319604 G=-232.354576 Cv=18.443 pbc="F F F"
C       -0.18371124       1.54668909      -0.01671129
C        0.04513382       0.04386724       0.02270494
C        1.20301104      -0.54034580      -0.81983464
O        1.80061686      -1.15530615       0.33924991
C        0.83391983      -0.54313754       1.21648003
H        0.75102609       2.09256015       0.15344911
H       -0.58319248       1.86155707      -0.98694169
H       -0.89843724       1.85917126       0.75244153
H       -0.89506736      -0.48768372      -0.14843995
H        0.93560472      -1.27857588      -1.58543917
H        1.86392938       0.21379924      -1.27081649
H        1.29414565       0.20948993       1.87273952
H        0.31517042      -1.28326856       1.83756393
13
Properties=species:S:1:pos:R:3 A=10.09703 B=4.26865 C=3.40487 mu=1.4604 alpha=45.55 epsHOMO=-0.256 epsLUMO=0.0801 epsgap=0.3361 <R2>=413.9118 zpve=0.115063 U0=-232.333258 U=-232.328097 H=-232.327153 G=-232.361103 Cv=19.023 pbc="F F F"
O        0.54622847       1.03270424      -0.58398083
C       -0.00112269      -0.11036621       0.01898238
C        0.13945950      -0.34310429       1.54777117
C       -1.26863784      -0.99876517       1.51632654
C       -1.53844651      -0.26418236       0.17423510
H        0.20332379       1.80433874      -0.12071219
H        0.41296647      -0.95857955      -0.53560402
H        0.98890738      -0.92719626       1.90921867
H        0.11786549       0.61323034       2.08356053
H       -1.20828813      -2.08191064       1.38036699
H       -1.94143614      -0.79119746       2.35014116
H       -2.00495682       0.71307933       0.34581493
H       -2.09160311      -0.78230202      -0.61249171
11
Properties=species:S:1:pos:R:3 A=10.85394 B=4.52867 C=3.62328 mu=2.4158 alpha=38.58 epsHOMO=-0.2465 epsLUMO=0.0604 epsgap=0.3069 <R2>=374.4087 zpve=0.091005 U0=-268.248371 U=-268.243234 H=-268.24229 G=-268.276572 Cv=17.344 pbc="F F F"
O        0.07721714       1.41738724      -0.14439016
C        0.01675156       0.02484791       0.03233817
C        0.11193823      -0.54392541       1.47000744
O       -1.16387804      -1.20093191       1.32441605
C       -1.41930178      -0.52040930       0.07750673
H        1.00022214       1.67889479      -0.21697466
H        0.66036495      -0.50380879      -0.68180327
H        0.91806589      -1.25385265       1.68878628
H        0.09146208       0.24427487       2.23499232
H       -2.16139683       0.28183960       0.18222436
H       -1.72867456      -1.20941157      -0.71550887
15
Properties=species:S:1:pos:R:3 A=7.14221 B=4.37083 C=3.30265 mu=0.1023 alpha=52.92 epsHOMO=-0.2632 epsLUMO=0.094 epsgap=0.3573 <R2>=465.3301 zpve=0.137341 U0=-196.406419 U=-196.40034 H=-196.399396 G=-196.435152 Cv=22.005 pbc="F F F"
C       -0.05189850       1.55217435      -0.10318438
C        0.01226648       0.04690675       0.03747520
C        1.30115692      -0.70661553      -0.19725724
C        0.70431939      -0.64893239       1.19003562
C        1.39750324       0.09481280       2.31078011
H        0.87404209       2.03543171       0.22162228
H       -0.21641357       1.83695278      -1.14852958
H       -0.87157646       1.97673684       0.48797046
H       -0.88508206      -0.45596941      -0.31580786
H        1.27663658      -1.64149022      -0.74697967
H        2.19424067      -0.11404121      -0.37569359
H        0.21672461      -1.56377934       1.51902400
H        1.91317356       0.99051175       1.95271747
H        0.68738009       0.40901468       3.08446972
H        2.14934633      -0.54151807       2.79111543
13
Properties=species:S:1:pos:R:3 A=7.36997 B=4.78662 C=3.53123 mu=1.3092 alpha=45.84 epsHOMO=-0.2518 epsLUMO=0.0822 epsgap=0.334 <R2>=418.298 zpve=0.113827 U0=-232.32907 U=-232.323327 H=-232.322383 G=-232.357426 Cv=20.702 pbc="F F F"
C       -0.07992786       1.55914739      -0.03875994
C        0.00042206       0.05111569       0.04346551
C        1.31748624      -0.66230034      -0.20269965
C        0.71624326      -0.61854924       1.18128126
O        1.28134126       0.21474798       2.15341739
H        0.80207677       2.01979988       0.41147972
H       -0.15235410       1.89225261      -1.07968732
H       -0.95836082       1.93564781       0.49643179
H       -0.88615174      -0.46939753      -0.30918496
H        1.32384464      -1.60086657      -0.74666557
H        2.18619315      -0.03316813      -0.37068758
H        0.28509951      -1.54025035       1.57291630
H        2.12931661      -0.16234387       2.40895930
14
Properties=species:S:1:pos:R:3 A=7.53724 B=4.74514 C=3.54049 mu=1.2483 alpha=49.79 epsHOMO=-0.2199 epsLUMO=0.0931 epsgap=0.313 <R2>=432.5081 zpve=0.125556 U0=-212.438188 U=-212.432286 H=-212.431342 G=-212.466725 Cv=20.993 pbc="F F F"
C       -0.17034561       1.55765735      -0.10065470
C        0.01075256       0.05574638      -0.05225833
C        0.71794239      -0.67802425      -1.14204150
N        1.29811574      -0.59777508       0.19386866
C        2.50047290       0.20256923       0.36428818
H        0.60876703       2.05717913      -0.68119301
H       -1.13238698       1.79957181      -0.56489127
H       -0.17350949       1.98946323       0.90659028
H       -0.81010441      -0.46148051       0.44427396
H        0.39136106      -1.66274618      -1.46771171
H        1.16668484      -0.06908735      -1.92776126
H        2.58340476       1.06745445      -0.31262255
H        2.55143652       0.56892747       1.39502638
H        3.37185012      -0.43769461       0.19201862
13
Properties=species:S:1:pos:R:3 A=8.15202 B=4.38313 C=3.43318 mu=1.8159 alpha=46.02 epsHOMO=-0.2573 epsLUMO=0.0984 epsgap=0.3557 <R2>=432.2224 zpve=0.113178 U0=-232.334436 U=-232.32857 H=-232.327626 G=-232.363064 Cv=20.451 pbc="F F F"
C       -0.03345961       1.54674842      -0.13373520
C       -0.04966080       0.05914273       0.10861437
O        1.17261123      -0.65888877      -0.09925231
C        0.62653087      -0.62548063       1.22492030
C        1.43849738       0.05647689       2.29618065
H        0.84261573       2.02417904       0.30895947
H       -0.02020603       1.75197977      -1.20938503
H       -0.93419215       2.01073729       0.28317577
H       -0.92262410      -0.44789053      -0.31001063
H        0.19593793      -1.58039168       1.53656778
H        1.84118250       1.01302927       1.95813013
H        0.82514514       0.22925358       3.18745348
H        2.28152757      -0.57796414       2.58961605
