Version2.4 2021-04-27T08:13:19Z 10.1021/jm300687e Gaussian16 RevisionB.01 RPOIRIER 13-Sep-2018 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[NH+](CC1CC1)[C@H]2CCCC[C@@H]2C#N C37925559 RHF 6-31G(d) (6D,7F) C[NH+](CC1CC1)[C@H]2CCCC[C@@H]2C#N C01[X(C12H21N2)] 99 C1 252 N#C[C@H]1CCCC[C@@H]1[NH+](CC1CC1)C N#C[C@H]1CCCC[C@@H]1[NH+](CC1CC1)C C[NH+](CC1CC1)[C@H]2CCCC[C@@H]2C#N InChIKey=JWMJRHLYDPKKTH-NEPJUHHUSA-O InChI=1S/C12H20N2/c1-14(9-10-6-7-10)12-5-3-2-4-11(12)8-13/h10-12H,2-7,9H2,1H3/p+1/t11-,12+/m1/s1 InChI=1/C12H20N2/c1-14(9-10-6-7-10)12-5-3-2-4-11(12)8-13/h10-12H,2-7,9H2,1H3/p+1/t11-,12+/m1/s1/fC12H21N2/h14H/q+1 C[NH+](CC1CC1)[C@H]2CCCC[C@@H]2C#N C01[X(C12H21N2)] 99 C01 252 N#C[C@H]1CCCC[C@@H]1[NH+](CC1CC1)C N#C[C@H]1CCCC[C@@H]1[NH](CC1CC1)C C[NH](CC1CC1)[C@H]2CCCC[C@@H]2C#N InChIKey=YDLHXAJWOFVQJH-NEPJUHHUSA-N InChI=1S/C12H21N2/c1-14(9-10-6-7-10)12-5-3-2-4-11(12)8-13/h10-12,14H,2-7,9H2,1H3/t11-,12+/m1/s1 InChI=1/C12H21N2/c1-14(9-10-6-7-10)12-5-3-2-4-11(12)8-13/h10-12,14H,2-7,9H2,1H3/t11-,12+/m1/s1 942.1592072167 -575.3068807 1-A 3409.5485 53 199 252 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -15.85400 -15.71321 -11.46372 -11.44773 -11.44279 -11.43471 -11.40847 -11.38785 -11.38318 -11.37429 -11.36233 -11.36160 -11.36002 -11.35453 -1.49511 -1.37037 -1.30228 -1.28559 -1.19048 -1.17698 -1.16342 -1.10447 -1.03256 -0.99543 -0.95988 -0.95362 -0.93294 -0.90113 -0.86607 -0.85817 -0.81974 -0.80738 -0.78422 -0.76943 -0.75933 -0.74440 -0.73856 -0.72301 -0.71929 -0.71020 -0.69079 -0.68396 -0.67838 -0.65747 -0.65370 -0.64821 -0.62487 -0.61070 -0.60707 -0.59325 -0.58703 -0.56274 -0.55993 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.04519 0.06074 0.06753 0.07175 0.08858 0.09591 0.10023 0.11114 0.11797 0.12861 0.14111 0.14309 0.16100 0.16763 0.16827 0.17651 0.18391 0.19424 0.19572 0.20450 0.20850 0.21556 0.21797 0.22985 0.24112 0.24506 0.25653 0.26961 0.27815 0.28451 0.29629 0.30334 0.30748 0.31198 0.32679 0.33892 0.37824 0.42085 0.50855 0.52061 0.53122 0.56474 0.57901 0.59235 0.59530 0.61204 0.62670 0.64964 0.65504 0.66775 0.68444 0.69268 0.71381 0.73563 0.74160 0.75125 0.75630 0.77828 0.78303 0.79640 0.80677 0.81578 0.82236 0.82945 0.84135 0.85495 0.86560 0.89581 0.90423 0.91334 0.92998 0.94671 0.95326 0.96209 0.97807 0.98840 0.99906 1.00625 1.01032 1.01526 1.02182 1.03417 1.04172 1.04852 1.05212 1.06369 1.06569 1.08613 1.09107 1.09598 1.10115 1.11660 1.11884 1.13323 1.13615 1.14651 1.15274 1.17774 1.20739 1.22608 1.25925 1.29348 1.34368 1.36975 1.39481 1.41733 1.46816 1.48277 1.50412 1.52376 1.57414 1.60658 1.62051 1.65862 1.66944 1.69119 1.70746 1.75885 1.78322 1.80109 1.83290 1.86326 1.88345 1.90948 1.91409 1.93340 1.94305 1.98452 2.00468 2.01390 2.02670 2.04309 2.05026 2.05836 2.06908 2.07122 2.09173 2.10307 2.12507 2.14179 2.16070 2.17692 2.19199 2.21240 2.22115 2.23283 2.24408 2.27733 2.28962 2.30086 2.32541 2.34213 2.36889 2.38928 2.42969 2.45010 2.47515 2.49024 2.50617 2.51882 2.54570 2.56467 2.58401 2.61433 2.63043 2.63987 2.66798 2.71960 2.74469 2.77346 2.79389 2.81483 2.83612 2.85168 2.86446 2.88036 2.92426 2.95958 2.97803 3.02574 3.06002 3.06743 3.11999 3.14917 3.57696 4.28823 4.40838 4.44070 4.47374 4.52286 4.53842 4.56424 4.64870 4.70560 4.72338 4.81825 4.85896 4.86976 5.06642 16.46602 0.5484 -4.4047 1.9543 4.8498 |XX|YY|ZZ|XY|XZ|YZ| -54.3557 -91.0532 -75.6501 -2.0485 1.7915 1.0121 |XX|YY|ZZ|XY|XZ|YZ| 19.3306 -17.3669 -1.9637 -2.0485 1.7915 1.0121 |XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| 22.8053 -53.9606 13.2271 -5.2784 -4.9842 -2.5467 5.2002 -4.8744 5.0973 0.5969 |XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY| -2711.1132 -1127.2708 -376.0014 -19.6448 32.7509 10.1355 4.8621 7.7599 -0.6959 -652.2497 -568.4403 -232.5010 16.3964 1.1387 -9.0501 0 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12.6932 1.0739 1.0686 1.0623 1.0672 1.0827 1.0962 1.0725 1.0941 1.0949 1.0367 1.0906 1.0950 1.0581 1.0621 1.1022 1.0967 1.1088 1.1092 1.1170 1.1166 1.0780 0.0012 0.0061 0.0145 0.0181 0.0330 0.0580 0.0580 0.0633 0.0492 0.1011 0.1540 0.2084 0.1669 0.2329 0.2432 0.3308 0.4082 0.3554 0.4343 0.8514 1.2351 0.7204 0.8541 0.5145 1.0484 1.0072 0.9786 0.7076 1.1100 1.1168 0.8755 1.2851 1.5035 1.5332 1.3884 1.5650 2.1529 1.4541 1.5600 1.5927 1.9484 1.0535 1.0710 1.3036 1.2861 1.4261 1.3570 1.7360 1.4967 1.8204 1.9921 1.4323 1.4947 1.4788 1.5249 1.5255 1.5465 1.6014 1.5992 1.8180 1.8478 2.0213 2.0990 1.7973 1.9688 1.8530 1.7953 1.6851 1.9464 1.7382 1.7167 1.7677 1.7350 1.7254 1.7309 1.7688 2.2185 50.8513 6.5121 6.5086 6.5158 6.5583 6.7370 6.9024 6.7706 6.9237 6.9372 6.5934 6.9486 6.9961 6.8308 6.9342 7.2345 7.2636 7.4797 7.4922 7.6085 7.6880 8.5020 0.1680 1.6891 2.0180 0.4253 7.7670 13.2695 1.1566 0.0345 0.5278 1.6986 0.1846 0.0648 0.1860 0.7092 0.5973 0.1550 1.4092 0.5198 3.4284 2.1005 1.4750 2.3337 11.5031 0.3142 2.5073 9.2705 1.2262 3.1760 16.3191 19.5765 2.6919 13.5361 1.8560 69.2500 8.9430 10.3243 21.0933 2.5045 7.7947 6.3207 4.4327 3.4201 1.4727 5.4612 2.3284 13.4439 4.1506 0.6349 2.4237 7.2618 1.6714 0.4514 2.8904 1.5420 18.9395 2.8498 0.9915 1.5777 5.7963 1.9208 3.5305 16.4712 15.3165 1.9204 3.2356 79.6873 15.6810 6.7617 8.6647 7.0039 7.4899 16.5315 7.0177 25.2656 11.0789 17.1292 1.5354 5.0346 11.5742 21.3696 17.3919 9.1449 3.1058 14.2016 2.2841 21.4848 20.1013 2.7541 3.7932 36.1108 7.3732 7.0377 1.5630 9.9568 3.3960 1.4070 1.4488 6.4062 59.7742 0.3227 0.2973 0.3881 0.1011 0.9735 1.5896 0.3891 1.1283 0.1946 0.8202 2.4032 3.5406 0.6048 2.5990 0.6951 2.0906 2.2198 1.1983 0.0390 3.6219 0.6462 2.4883 8.4870 5.4066 4.0900 10.2195 5.5687 5.5945 2.0304 2.9204 1.3112 3.8388 5.2438 7.4074 2.3484 9.2846 3.6401 6.8484 11.2782 5.3966 1.1530 1.0049 1.7952 1.7448 0.6661 4.6484 6.7442 1.1358 10.2474 18.7505 3.5167 8.7814 2.1005 6.7664 3.3448 11.4409 3.6281 3.2577 7.5817 1.3446 2.5849 3.2824 5.2821 8.0071 6.8241 5.8901 2.5140 8.2139 10.6520 16.4637 4.3527 12.5630 3.9067 6.7194 7.5205 2.0685 5.9569 57.1086 116.1256 20.1791 34.8086 79.7540 35.0094 30.2291 9.2790 164.2085 82.9956 115.3629 100.6738 24.9874 47.7699 92.9453 71.3899 43.9153 37.4997 41.2327 70.2885 67.3239 21.7879 0.7477 0.6726 0.7268 0.3933 0.7500 0.7230 0.7084 0.1034 0.5887 0.4510 0.6467 0.4229 0.5335 0.1456 0.7373 0.2877 0.2631 0.3800 0.5818 0.1657 0.6506 0.4089 0.3901 0.1944 0.5786 0.4166 0.1706 0.5583 0.1384 0.7286 0.5815 0.7440 0.7484 0.7222 0.6956 0.3201 0.6691 0.7034 0.7492 0.6911 0.7325 0.1576 0.3200 0.3358 0.6534 0.2630 0.2416 0.3769 0.4111 0.2402 0.2203 0.7421 0.7214 0.7381 0.7189 0.7256 0.6694 0.7334 0.7408 0.6367 0.2737 0.6366 0.4431 0.6880 0.4058 0.7396 0.7500 0.7051 0.7495 0.7356 0.7499 0.7499 0.7490 0.7471 0.7095 0.7490 0.4533 0.2186 0.1763 0.4862 0.1770 0.1862 0.4782 0.7170 0.7488 0.2455 0.6080 0.0055 0.2317 0.6034 0.1796 0.0569 0.4697 0.1824 0.7492 0.6609 0.6879 0.5044 0.1305 0.8556 0.8043 0.8418 0.5645 0.8571 0.8392 0.8293 0.1874 0.7411 0.6216 0.7854 0.5944 0.6958 0.2543 0.8488 0.4469 0.4166 0.5507 0.7356 0.2843 0.7883 0.5804 0.5613 0.3255 0.7331 0.5881 0.2915 0.7165 0.2431 0.8430 0.7354 0.8532 0.8561 0.8387 0.8205 0.4850 0.8018 0.8259 0.8566 0.8173 0.8456 0.2723 0.4848 0.5028 0.7904 0.4164 0.3891 0.5475 0.5826 0.3873 0.3610 0.8520 0.8381 0.8493 0.8364 0.8410 0.8020 0.8462 0.8511 0.7781 0.4298 0.7779 0.6141 0.8152 0.5773 0.8503 0.8571 0.8270 0.8568 0.8477 0.8571 0.8571 0.8565 0.8553 0.8301 0.8565 0.6238 0.3587 0.2997 0.6543 0.3007 0.3140 0.6470 0.8352 0.8564 0.3942 0.7562 0.0109 0.3762 0.7527 0.3045 0.1076 0.6392 0.3085 0.8566 0.7958 0.8151 0.6706 0.2309 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 29 30 31 32 33 34 35 6 7 1 6 6 6 6 6 1 6 6 6 6 6 1 6 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 14.00307 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 14.00307 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 1.00783 1.00783 1624.22587 4407.31936 5227.89845 0.99996 0.00867 0.00144 -0.00867 0.99996 0.00108 -0.00143 -0.00109 1.00000 1 0.05333 0.01965 0.01657 1.11114 0.40949 0.34521 37.20 71.88 132.07 154.94 171.85 209.23 274.79 313.44 350.56 399.71 454.22 456.46 501.69 540.37 579.32 625.42 693.93 756.20 764.73 836.84 903.48 965.23 1214.62 1225.69 1254.47 1274.05 1317.22 1322.75 1347.75 1370.42 1417.92 1445.30 1479.06 1501.90 1507.88 1576.08 1589.90 1630.23 1649.98 1670.35 1684.26 1724.44 1748.75 1776.09 1786.76 1808.48 1827.45 1876.62 1895.60 1900.50 1931.17 1945.13 1996.46 2009.92 2056.25 2080.75 2099.77 2132.31 2138.26 2167.76 2184.81 2208.60 2215.93 2221.40 2272.46 2293.17 2307.28 2326.60 2339.54 2350.84 2354.24 2356.57 2364.30 2371.23 2377.06 2388.96 2402.56 3751.75 4615.87 4626.01 4642.17 4646.63 4675.71 4703.61 4709.51 4715.20 4718.23 4727.21 4731.31 4737.84 4762.61 4789.37 4802.13 4823.88 4868.39 4871.59 4891.97 4918.37 5264.07 0.345032 0.358606 0.359551 0.303873 -574.961849 -574.948274 -574.947330 -575.003008 1.867449D-04 MUNgauss RevisionA2.1 retrievium 27-Apr-2021 DUDE C[NH+](CC1CC1)[C@H]2CCCC[C@@H]2C#N C37925559 RHF 6-31G(d) (6D,10F) C1 193.170474 |X|Y|Z| 48.399521 27.299758 17.936732 28.724186 11 6 7 10 1 |36.858105| |12.758666|53.358707| |9.416144|25.649759|0.500000| |7.648192|17.098084|0.261491|36.858105| |6.250399|10.365201|0.207944|12.660588|36.858105| |4.198804|6.828530|0.142847|7.364780|12.684764|36.858105| |4.790780|7.978432|0.189144|7.301738|12.620603|12.789741|36.858105| |7.500093|17.058395|0.259099|7.539529|4.966271|3.860398|4.253913|36.858105| |5.600006|12.543677|0.224815|7.433989|4.921829|4.069554|4.407122|17.604594|0.500000| |6.256594|10.169376|0.156709|5.969190|4.112726|3.310695|3.405017|12.459879|0.246723|36.858105| |4.237484|6.675965|0.116397|4.229020|3.182205|2.734315|2.797098|7.602919|0.194365|12.403319|36.858105| |3.885986|5.902899|0.109730|3.546273|2.818350|2.438605|2.579766|6.475681|0.162241|7.508116|12.452401|36.858105| |4.153506|6.681117|0.132370|3.805088|3.054678|2.634415|2.896412|7.552756|0.195228|6.414087|7.527214|12.452520|36.858105| |6.033300|10.230396|0.204776|4.928006|3.849052|3.135683|3.587281|12.338338|0.248049|7.532633|6.450345|7.542662|12.337793|36.858105| |6.523850|9.108251|0.177223|4.422593|3.591510|2.893548|3.294424|8.768915|0.174178|6.881737|5.748376|6.899168|8.875563|17.568251|0.500000| |5.318963|9.105097|0.226633|4.630746|3.931964|3.270487|3.982463|7.736580|0.196405|4.989175|4.411634|4.955372|7.605363|12.916184|0.254964|36.858105| |4.570993|7.553751|0.200806|4.205452|3.845247|3.301634|4.186941|5.612245|0.153119|3.931892|3.529786|3.855974|5.396652|7.307127|0.169858|16.778253|53.358707| |17.673836|12.285892|0.181806|7.047843|5.585594|3.914293|4.131266|6.626895|0.141101|6.753713|4.411186|3.847452|3.837735|5.127873|0.154480|4.299704|5.050292|0.500000| |17.682009|12.345884|0.231332|6.995275|7.057534|4.568087|5.406969|5.539198|0.127198|4.677005|3.438187|3.205443|3.459450|4.750511|0.139648|4.629019|5.828920|0.299797|0.500000| |17.677385|12.248922|0.219756|5.564096|4.748505|3.477090|4.022068|7.031542|0.143158|5.900320|4.241517|4.168918|4.542580|6.871463|0.238303|5.920925|6.702623|0.299221|0.301618|0.500000| |7.155566|12.309529|0.182747|17.639343|8.832179|6.020294|5.419789|6.669362|0.174775|6.415419|4.399687|3.522343|3.562914|4.414629|0.114229|3.922824|4.783656|0.218477|0.175797|0.145067|0.500000| |5.625836|12.390793|0.220579|17.631566|8.906528|7.142260|6.810650|7.408128|0.246477|5.732704|4.370017|3.623925|3.945530|4.856503|0.115080|4.636010|5.774586|0.145734|0.142620|0.126304|0.301373|0.500000| |6.497243|8.842933|0.172301|8.692137|17.711686|8.694523|8.610019|4.347759|0.114254|3.799797|2.941944|2.630665|2.798024|3.507477|0.094711|3.530745|4.689799|0.166808|0.228520|0.135103|0.212473|0.172771|0.500000| |3.660780|5.538458|0.114618|5.501453|8.622437|17.739442|8.602738|3.226774|0.092594|2.871874|2.411012|2.166930|2.308119|2.701297|0.070684|2.801740|3.866883|0.097046|0.112912|0.085689|0.137248|0.144308|0.215582|0.500000| |3.765183|6.358097|0.130682|6.905379|8.571036|17.712369|8.624287|3.855285|0.118177|3.341345|2.822337|2.483089|2.670356|3.093207|0.077793|3.187967|4.341148|0.099330|0.108240|0.088354|0.161413|0.217855|0.172061|0.293364|0.500000| |4.531953|8.113102|0.206737|6.805162|8.520011|8.632246|17.680515|4.584688|0.138148|3.504897|2.938860|2.748264|3.183263|3.938685|0.097028|4.588811|6.785631|0.107125|0.133880|0.109765|0.137946|0.198508|0.170337|0.171404|0.212114|0.500000| |4.365493|6.603643|0.157014|5.452756|8.574555|8.596851|17.731104|3.625605|0.101441|2.976070|2.483990|2.339097|2.620166|3.218875|0.084390|3.628955|5.329475|0.104427|0.143603|0.105104|0.121872|0.138220|0.212358|0.210001|0.171244|0.293359|0.500000| |5.784089|9.384332|0.143198|6.656775|4.416622|3.581506|3.502609|8.809956|0.212163|17.573683|8.829179|5.488715|4.821159|5.480760|0.140524|4.126789|4.673366|0.185650|0.125939|0.140266|0.225710|0.177592|0.112982|0.086345|0.101835|0.097885|0.083908|0.500000| |6.879876|9.132093|0.143549|5.180032|3.829081|3.045241|3.162690|8.826125|0.173802|17.550231|8.846925|6.786803|5.663847|6.850031|0.205189|4.628685|5.023075|0.222817|0.138225|0.191721|0.157423|0.130005|0.102903|0.074992|0.083210|0.088504|0.078876|0.302438|0.500000| |3.767746|6.231798|0.111585|4.205042|3.166025|2.804086|2.828511|6.852651|0.207224|8.835397|17.525829|8.834049|6.748450|5.630394|0.132049|4.193389|4.694215|0.106965|0.087651|0.102063|0.119527|0.128084|0.079573|0.068204|0.082458|0.083768|0.068966|0.215453|0.173779|0.500000| |3.738392|5.538632|0.097186|3.671304|2.854719|2.485371|2.495174|5.537564|0.142346|8.877365|17.585166|8.820522|5.490895|4.853767|0.128992|3.567464|4.028453|0.112318|0.086061|0.103653|0.109970|0.103469|0.074843|0.061972|0.071113|0.071560|0.062290|0.213891|0.216108|0.303989|0.500000| |3.185644|4.799440|0.091317|3.024561|2.470726|2.195025|2.298937|4.870359|0.130880|5.484344|8.837353|17.581834|8.875734|5.502242|0.141043|4.106353|4.570061|0.088051|0.075401|0.093729|0.083673|0.087205|0.064173|0.054679|0.062630|0.068140|0.058285|0.123388|0.139335|0.215428|0.211019|0.500000| |3.944887|5.572851|0.103321|3.303125|2.684151|2.299536|2.441034|5.639077|0.133416|6.737178|8.838765|17.520143|8.847988|6.789222|0.203411|4.571213|4.909600|0.110012|0.090084|0.122156|0.092337|0.090599|0.071166|0.057419|0.064042|0.071081|0.062406|0.138925|0.198701|0.173539|0.215286|0.303993|0.500000| |3.717892|6.266549|0.127076|3.781255|3.043627|2.698670|2.947971|6.857268|0.209893|5.634671|6.748159|8.804685|17.546438|8.823180|0.174162|6.991966|7.271446|0.095589|0.088419|0.108056|0.096877|0.114242|0.075890|0.065195|0.077549|0.092013|0.073216|0.126290|0.131160|0.197262|0.138656|0.214808|0.173324|0.500000| |3.644817|5.550253|0.113783|3.221898|2.704338|2.362813|2.619921|5.510796|0.143085|4.828286|5.484928|8.794370|17.594107|8.853955|0.216104|6.966384|7.167782|0.093077|0.086879|0.113766|0.083880|0.091556|0.069845|0.058281|0.065983|0.079732|0.067240|0.106461|0.127129|0.138662|0.123127|0.211422|0.214962|0.303450|0.500000| 574.854348 -3206.444869 1197.027878 -82.903516 -1517.466159 942.159275 -575.306884 2.000787 403800000000001F 41C550507D000003 41597F2E0AC42FDD 413C81BC00000000 4038000000000000 41B21B0C76000001