Version2.5 2023-01-02T09:37:03Z 10.1021/ja902302h Gaussian16 RevisionB.01 RPOIRIER 29-Dec-2022 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) GDB_13 Smiles: CC1(N)C(N)C1C=C1CC=CC1 RHF 6-31G(d) (6D,7F) CC1(N)C(N)C1C=C1CC=CC1 C1[X(C10H16N2)] 78 C1 212 CC1(N)C(N)C1C=C1CC=CC1 NC1C(C1(C)N)C=C1CC=CC1 CC1(N)C(N)C1C=C2CC=CC2 InChIKey=ZKHOCASRRHRBSS-UHFFFAOYSA-N InChI=1S/C10H16N2/c1-10(12)8(9(10)11)6-7-4-2-3-5-7/h2-3,6,8-9H,4-5,11-12H2,1H3 InChI=1/C10H16N2/c1-10(12)8(9(10)11)6-7-4-2-3-5-7/h2-3,6,8-9H,4-5,11-12H2,1H3 CC1(N)C(N)C1C=C1CC=CC1 C01[X(C10H16N2)] 78 C1 212 CC1(N)C(N)C1C=C1CC=CC1 N[C@H]1[C@H]([C@]1(C)N)CC1CCCC1 C[C@@]1(N)[C@@H](N)[C@H]1CC2CCCC2 InChIKey=PLNDGHCMXIRCEM-UTLUCORTSA-N InChI=1S/C10H20N2/c1-10(12)8(9(10)11)6-7-4-2-3-5-7/h7-9H,2-6,11-12H2,1H3/t8-,9+,10+/m1/s1 InChI=1/C10H20N2/c1-10(12)8(9(10)11)6-7-4-2-3-5-7/h7-9H,2-6,11-12H2,1H3/t8-,9+,10+/m1/s1 4.964014149697D+02 -2.547358104783D+03 694.1696884524 -496.8080086 1-A 2725.6470 45 167 212 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0.7931 0.6115 0.8342 0.4675 0.6847 0.8205 0.7641 0.1354 0.4804 0.7935 0.6901 0.8512 0.8305 0.8491 0.6829 0.8571 0.3194 0.7080 0.2221 0.3889 0.7581 0.3177 0.8108 0.6825 0.3513 0.7861 0.8527 0.6376 0.8148 0.8566 0.7942 0.5739 0.4622 0.6883 0.7579 0.8495 0.5511 0.8557 0.7181 0.6889 0.6796 0.6241 0.8551 0.4608 0.7131 0.7576 0.6989 0.7511 0.2660 0.6931 0.7648 0.8409 0.7503 0.6653 0.8249 0.1872 0.5165 0.1856 0.1337 0.2477 0.8159 0.8364 0.4810 0.7663 0.2763 0.8428 0.4023 0.8567 0.2838 0.2958 0.2262 0.8561 0.8495 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 6 6 7 6 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 14.00307 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 972.49802 3833.41574 4157.64130 1.00000 -0.00056 0.00118 0.00061 0.99895 -0.04579 -0.00116 0.04579 0.99895 1 0.08906 0.02259 0.02083 1.85578 0.47079 0.43408 34.75 102.95 140.66 161.69 267.26 319.88 340.97 343.62 410.92 452.50 475.44 591.53 595.39 648.18 698.61 785.93 809.93 884.54 1060.22 1094.01 1108.80 1223.16 1248.74 1274.60 1371.59 1388.22 1418.05 1463.18 1487.20 1500.69 1531.92 1559.53 1585.28 1587.83 1609.34 1667.25 1743.53 1762.19 1775.88 1793.15 1844.43 1862.04 1880.73 1915.71 1981.89 1993.84 2056.04 2069.67 2110.06 2154.89 2169.94 2224.54 2266.96 2313.66 2342.97 2351.30 2363.61 2376.62 2636.40 2640.88 2669.62 2756.39 4578.35 4587.78 4601.38 4615.75 4619.20 4654.31 4698.16 4773.35 4791.95 4839.38 4840.57 4879.08 5344.99 5365.09 5477.48 5483.84 0.265144 0.277073 0.278017 0.226348 -496.542864 -496.530936 -496.529992 -496.581660 1.732953D-04 MUNgauss RevisionA2.1 retrievium 02-Jan-2023 GDB_13 Smiles: CC1(N)C(N)C1C=C1CC=CC1 RHF 6-31G(d) (6D,10F) C1 164.131349 |X|Y|Z| 21.087789 16.226176 44.918261 24.863183 9 6 9 |36.858105| |12.600558|36.858105| |7.816155|13.187609|53.358707| |7.274091|12.669070|10.179318|36.858105| |6.377469|7.494399|6.845457|13.287601|53.358707| |7.262115|12.662304|10.365139|12.558897|10.239831|36.858105| |6.167656|7.247784|6.838356|7.264259|8.717285|12.809989|36.858105| |4.564652|5.109775|5.563451|4.974593|6.098521|7.647857|14.419060|36.858105| |3.665440|3.769679|4.265639|3.721587|4.955130|4.861975|7.557377|12.482459|36.858105| |3.010004|3.152053|3.789092|3.075964|3.978811|3.936512|5.208923|8.021383|12.631301|36.858105| |3.042698|3.320432|4.115096|3.200540|3.958841|4.226485|5.196059|8.025466|8.092916|14.448082|36.858105| |3.778780|4.398407|5.342075|4.186529|4.882684|6.172638|7.478882|12.489600|7.680673|8.085652|12.625266|36.858105| |17.572821|8.917934|9.592556|5.499207|6.544500|6.275397|5.778421|4.632524|3.772486|3.153940|3.202846|3.935161|0.500000| |17.645185|8.803736|7.662931|6.903550|9.901802|6.731480|6.662187|4.766749|3.973144|3.129181|3.056329|3.709978|0.299751|0.500000| |17.509965|8.891045|9.733099|6.093325|7.645632|5.435795|4.612024|3.627170|3.037184|2.568844|2.598844|3.132534|0.301587|0.302012|0.500000| |6.998424|9.404461|25.841918|6.530037|6.483802|5.775991|4.141157|3.418272|2.735610|2.442249|2.611737|3.260561|0.168956|0.143798|0.208709|0.500000| |5.741376|9.340674|25.902053|7.061163|6.336327|7.412459|4.789225|4.039835|3.066254|2.786209|3.099049|4.084450|0.147743|0.126947|0.146077|0.328054|0.500000| |5.456933|8.686144|9.650360|17.583526|12.038758|8.651680|5.477391|4.186697|3.220943|2.776972|2.944858|3.795998|0.122864|0.140087|0.138435|0.182024|0.210637|0.500000| |4.859120|5.693037|5.695858|9.422586|25.883817|6.472303|5.970624|4.399565|3.659433|2.948534|2.914759|3.541237|0.109392|0.152040|0.120582|0.109731|0.112731|0.213688|0.500000| |5.850206|6.375362|6.388282|9.416693|25.889695|5.676344|4.853317|3.647427|3.077510|2.541006|2.530352|3.041845|0.122472|0.179878|0.158593|0.131607|0.119386|0.213987|0.326921|0.500000| |5.469511|8.746046|9.978377|8.690950|7.626756|17.679559|8.816171|7.072387|4.521218|3.943046|4.510736|6.999955|0.141370|0.137429|0.123081|0.152131|0.233079|0.219361|0.144384|0.126503|0.500000| |6.336889|6.454882|6.019094|6.782172|9.860449|8.709327|17.708116|9.214069|6.999941|4.630882|4.313844|5.439080|0.157852|0.219447|0.132925|0.106379|0.113684|0.139294|0.185823|0.150012|0.171766|0.500000| |3.361590|3.465477|3.901340|3.605337|5.025094|4.430686|6.611335|8.736021|17.507595|8.812192|6.152930|5.898391|0.092959|0.103453|0.078902|0.070761|0.078284|0.087366|0.106879|0.086637|0.113484|0.187113|0.500000| |3.808725|3.680480|4.157865|3.504794|4.762673|4.433885|6.630377|8.739620|17.511230|8.810998|6.149705|5.893109|0.111709|0.117029|0.087594|0.074810|0.081036|0.083393|0.095290|0.083583|0.111201|0.187948|0.303307|0.500000| |2.620695|2.692354|3.285506|2.638619|3.477636|3.232494|4.093043|5.585448|8.376977|17.714032|8.960395|5.616630|0.076262|0.075963|0.063369|0.059822|0.066947|0.066943|0.071891|0.062770|0.089605|0.106012|0.198409|0.198500|0.500000| |2.662877|2.902601|3.723556|2.794964|3.452020|3.554477|4.081130|5.588310|5.619524|8.959110|17.713829|8.379966|0.078019|0.073394|0.064511|0.066428|0.078767|0.073105|0.070675|0.062371|0.107524|0.096768|0.129804|0.129766|0.207401|0.500000| |4.004692|4.677291|5.991953|4.130444|4.665713|6.120551|6.547549|8.737996|5.890708|6.143979|8.807280|17.511908|0.120311|0.104687|0.092171|0.099272|0.127339|0.104764|0.091265|0.082185|0.199154|0.135457|0.128412|0.141575|0.129686|0.198610|0.500000| |3.491541|4.251945|5.282964|4.291757|4.908176|6.098010|6.522386|8.727566|5.896369|6.151523|8.817013|17.495906|0.097679|0.094594|0.082145|0.090228|0.117133|0.112798|0.101227|0.085032|0.212273|0.135117|0.141892|0.128400|0.129816|0.198706|0.303313|0.500000| 496.401110 -2547.357780 930.977490 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