Version2.5
2022-04-06T06:19:49Z
10.1021/ja902302h
Gaussian16
RevisionB.01
RPOIRIER
12-Feb-2022
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
GDB_13 Smiles: CC#CC1CC2(C1)CC=CC=C2
RHF
6-31G(d)
(6D,7F)
CC#CC1CC2(C1)CC=CC=C2
C1[X(C12H14)]
72
C1
208
CC#CC1CC2(C1)CC=CC=C2
CC#CC1CC2(C1)CC=CC=C2
CC#CC1CC2(CC=CC=C2)C1
InChIKey=AKTCVQUHJFDUIR-UHFFFAOYSA-N
InChI=1S/C12H14/c1-2-6-11-9-12(10-11)7-4-3-5-8-12/h3-5,7,11H,8-10H2,1H3
InChI=1/C12H14/c1-2-6-11-9-12(10-11)7-4-3-5-8-12/h3-5,7,11H,8-10H2,1H3
CC#CC1CC2(C1)CC=CC=C2
C01[X(C12H14)]
72
C1
208
CC#CC1CC2(C1)CC=CC=C2
CCCC1CC2(C1)CCCCC2
CCC[CH]1C[C]2(CC[CH2]CC2)C1
InChIKey=JZZLXHDMTOOBJA-UHFFFAOYSA-N
InChI=1S/C12H22/c1-2-6-11-9-12(10-11)7-4-3-5-8-12/h11H,2-10H2,1H3
InChI=1/C12H22/c1-2-6-11-9-12(10-11)7-4-3-5-8-12/h11H,2-10H2,1H3
4.621974165347D+02
-2.346476794350D+03
634.9186246772
-462.4562714
1-A
2888.5796
43
165
208
|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|
-11.24282 -11.23846 -11.23547 -11.22416 -11.22355 -11.22229 -11.22078 -11.22053 -11.22017 -11.21837 -11.21108 -11.20479 -1.16448 -1.10244 -1.04460 -1.00920 -0.98488 -0.93898 -0.90443 -0.85945 -0.80729 -0.75802 -0.68728 -0.67848 -0.65903 -0.62698 -0.60722 -0.59069 -0.58329 -0.58167 -0.57896 -0.57085 -0.53957 -0.52035 -0.50758 -0.48974 -0.45691 -0.44425 -0.43390 -0.41404 -0.35546 -0.35346 -0.29927
|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|
0.13071 0.21356 0.22203 0.24868 0.25129 0.25912 0.26099 0.27529 0.30100 0.30952 0.31192 0.31981 0.32582 0.33109 0.33816 0.34835 0.35776 0.36653 0.38637 0.40468 0.42055 0.43237 0.44340 0.44717 0.49370 0.51249 0.52719 0.53403 0.61076 0.62885 0.65920 0.68243 0.69731 0.72486 0.74297 0.75651 0.77220 0.80200 0.80587 0.80899 0.81790 0.83916 0.84669 0.85573 0.86794 0.88818 0.89722 0.90305 0.92469 0.93620 0.94202 0.97636 0.99692 1.00277 1.02432 1.02840 1.08645 1.09486 1.10873 1.11845 1.12175 1.12767 1.13686 1.14546 1.14924 1.15810 1.16777 1.17819 1.18464 1.20351 1.21106 1.21836 1.22861 1.23739 1.24870 1.26288 1.28585 1.30412 1.33668 1.35059 1.36711 1.42557 1.44568 1.46188 1.52522 1.60252 1.62670 1.64553 1.69973 1.73253 1.77584 1.78948 1.80258 1.81160 1.82941 1.83645 1.85048 1.88124 1.92178 1.96809 1.98928 1.99529 2.02905 2.07757 2.09396 2.12556 2.14884 2.18645 2.21756 2.23181 2.24565 2.25522 2.26680 2.29647 2.31026 2.35412 2.35841 2.37418 2.38539 2.42809 2.43906 2.45689 2.47298 2.52501 2.52808 2.56504 2.56945 2.58774 2.62244 2.62510 2.63463 2.67731 2.69947 2.77018 2.78459 2.82769 2.83323 2.90484 2.91836 2.92781 2.95952 2.98484 3.03785 3.09781 3.12723 3.17483 3.18251 3.21152 3.32113 3.35437 3.36154 3.60080 3.94223 4.53896 4.55360 4.60099 4.63281 4.69757 4.78762 4.83658 4.85096 4.97136 5.07754 5.19843 5.42097
11.70026
0.1163 -0.0292 0.0197
0.1215
|XX|YY|ZZ|XY|XZ|YZ|
-66.1782 -69.2214 -74.1399 2.1515 1.1743 0.4530
|XX|YY|ZZ|XY|XZ|YZ|
3.6683 0.6251 -4.2934 2.1515 1.1743 0.4530
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
44.5599 1.1001 1.9605 -6.5582 13.9523 -14.6285 2.4848 -1.4712 -0.0014 -0.5526
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-2964.1812 -392.1711 -267.0961 28.9399 29.6685 1.4168 6.5175 0.9195 -2.3829 -601.0785 -609.0564 -112.2960 -0.7088 0.0965 8.1207
0
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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 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72
|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|
7.1577 51.1566 70.2694 127.2478 167.0583 228.1987 295.0982 300.5967 333.5410 404.0376 424.6084 443.5896 547.3202 576.3470 595.6836 620.6437 641.1322 731.2311 781.9311 872.9480 895.5739 914.9859 937.9352 970.1485 1014.1456 1026.0349 1056.4032 1083.1076 1092.5826 1109.3239 1115.3866 1149.5738 1164.4671 1165.1390 1203.3140 1210.2401 1255.1107 1264.6297 1290.9374 1306.3713 1362.7922 1373.9033 1393.5148 1417.7981 1443.5298 1494.8912 1514.1058 1534.1692 1564.9854 1573.7586 1621.2567 1626.7275 1627.2036 1629.5049 1650.1718 1823.5782 1878.8207 2555.9837 3161.9879 3209.8355 3227.4173 3228.4304 3238.4863 3241.3840 3275.0694 3275.5218 3279.6668 3291.6942 3336.5212 3347.3683 3363.4500 3376.8148
1.0194 3.6982 3.6599 3.3821 3.6065 2.4786 3.5447 2.8899 2.7107 2.6452 2.4396 3.1190 4.2593 3.3578 3.4123 3.2510 3.0589 3.7396 1.3975 1.4893 3.3664 1.4262 2.1244 2.5291 3.2905 2.7931 2.6184 1.8356 2.5042 1.4037 1.3273 1.6106 1.3958 1.4006 2.1363 2.2967 2.1969 1.9888 1.1494 1.1261 1.2373 1.3499 1.2588 1.6663 1.6016 1.6825 1.5606 1.6463 1.2409 1.6859 1.0989 1.0416 1.0417 1.0971 1.1296 7.7517 5.5458 11.8963 1.0718 1.0347 1.0838 1.0659 1.0766 1.0712 1.1031 1.1031 1.1091 1.1093 1.0862 1.0873 1.0983 1.0999
0.0000 0.0057 0.0106 0.0323 0.0593 0.0760 0.1819 0.1538 0.1777 0.2544 0.2592 0.3616 0.7518 0.6572 0.7134 0.7378 0.7408 1.1781 0.5034 0.6687 1.5908 0.7035 1.1011 1.4025 1.9939 1.7324 1.7216 1.2688 1.7613 1.0178 0.9729 1.2540 1.1151 1.1203 1.8225 1.9820 2.0390 1.8740 1.1286 1.1323 1.3539 1.5013 1.4402 1.9735 1.9663 2.2153 2.1079 2.2830 1.7907 2.4601 1.7018 1.6240 1.6251 1.7163 1.8123 15.1879 11.5342 45.7906 6.3135 6.2810 6.6512 6.5458 6.6525 6.6308 6.9709 6.9732 7.0285 7.0815 7.1243 7.1778 7.3206 7.3895
0.0004 0.0990 0.3225 1.1466 3.1804 0.0261 2.2711 3.4747 2.3044 1.3338 1.4559 1.7252 2.2243 0.7763 5.3938 2.5183 1.2641 1.6517 59.0044 4.2632 0.2142 1.5218 7.5144 0.6352 0.0605 2.5838 7.3772 3.1056 3.0960 0.8355 0.2410 3.3157 0.2090 0.3426 2.2693 4.5808 1.6537 2.7334 1.2468 0.5176 4.2519 2.6945 0.0424 3.7515 0.3258 2.4042 21.6109 0.9866 11.9116 1.4886 1.6518 4.8143 4.9493 1.0295 0.8756 2.3967 0.7535 0.1040 39.3599 43.0888 19.5023 55.8279 21.3432 14.7825 21.2279 20.2790 31.1828 37.7874 4.8471 3.4532 56.4619 41.9135
0.0238 2.6468 2.4948 3.7244 0.5077 4.9350 3.5331 0.7734 4.6631 5.7632 1.2663 7.6262 6.1676 3.5945 9.5958 3.5820 2.9770 5.0611 3.5303 8.3744 11.4237 3.4266 9.6727 5.8280 6.4632 16.5505 8.4584 1.4386 14.1108 0.7569 4.3857 8.9136 0.1751 0.1635 3.4572 3.2007 28.0470 4.0665 5.7724 27.4798 2.8101 0.8645 8.0575 1.7082 1.6095 2.8489 16.8840 1.7488 32.3999 10.9044 4.5186 22.2753 22.6455 10.0843 24.7607 115.6269 15.8513 293.5331 92.6648 222.9063 20.0205 53.0434 50.9296 156.1005 105.7354 113.0420 55.8597 35.2089 38.0971 114.3883 71.6785 272.7926
0.6772 0.7222 0.7257 0.6846 0.6565 0.7497 0.3158 0.4527 0.7263 0.7326 0.2949 0.6132 0.6757 0.7459 0.7371 0.6461 0.4552 0.1937 0.7479 0.7447 0.0932 0.4105 0.6514 0.1719 0.6097 0.1461 0.5770 0.5564 0.6723 0.5571 0.7282 0.7500 0.5622 0.4822 0.7285 0.7462 0.2468 0.4088 0.3638 0.7496 0.7223 0.7468 0.7500 0.6419 0.2035 0.2055 0.4178 0.3918 0.4913 0.7290 0.6063 0.7478 0.7495 0.7287 0.6574 0.1535 0.6798 0.3231 0.2342 0.0295 0.4793 0.2772 0.7468 0.0980 0.7488 0.7470 0.6652 0.5918 0.6802 0.6466 0.7008 0.1167
0.8075 0.8387 0.8410 0.8128 0.7926 0.8569 0.4800 0.6233 0.8415 0.8457 0.4555 0.7602 0.8065 0.8544 0.8487 0.7850 0.6256 0.3246 0.8558 0.8537 0.1704 0.5821 0.7889 0.2934 0.7575 0.2550 0.7318 0.7150 0.8040 0.7156 0.8428 0.8571 0.7198 0.6507 0.8429 0.8547 0.3959 0.5804 0.5335 0.8569 0.8388 0.8550 0.8571 0.7819 0.3382 0.3410 0.5893 0.5630 0.6589 0.8433 0.7549 0.8557 0.8568 0.8430 0.7933 0.2662 0.8094 0.4884 0.3796 0.0574 0.6480 0.4341 0.8550 0.1785 0.8564 0.8552 0.7989 0.7436 0.8097 0.7854 0.8241 0.2089
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
6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1
12.00000 12.00000 12.00000 12.00000 12.00000 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
612.91933 4390.17677 4576.27870
0.99997 0.00714 0.00026 -0.00713 0.99997 -0.00390 -0.00029 0.00390 0.99999
1
0.14131 0.01973 0.01893
2.94450 0.41109 0.39437
10.30 73.60 101.10 183.08 240.36 328.33 424.58 432.49 479.89 581.32 610.92 638.23 787.47 829.23 857.06 892.97 922.45 1052.08 1125.02 1255.98 1288.53 1316.46 1349.48 1395.83 1459.13 1476.24 1519.93 1558.35 1571.98 1596.07 1604.79 1653.98 1675.41 1676.38 1731.30 1741.27 1805.82 1819.52 1857.37 1879.58 1960.75 1976.74 2004.96 2039.90 2076.92 2150.82 2178.46 2207.33 2251.66 2264.29 2332.63 2340.50 2341.18 2344.49 2374.23 2623.72 2703.20 3677.49 4549.40 4618.24 4643.53 4644.99 4659.46 4663.63 4712.09 4712.75 4718.71 4736.01 4800.51 4816.12 4839.25 4858.48
0.240086
0.251041
0.251985
0.200611
-462.216185
-462.205230
-462.204286
-462.255660
1.723092D-04
MUNgauss
RevisionA2.1
retrievium
06-Apr-2022
GDB_13 Smiles: CC#CC1CC2(C1)CC=CC=C2
RHF
6-31G(d)
(6D,10F)
C1
158.109551
|X|Y|Z|
17.352332 13.923366 48.924490
22.779427
9
|36.858105|
|12.966698|36.858105|
|7.166489|16.021093|36.858105|
|4.619701|7.176492|12.999304|36.858105|
|3.773297|5.210410|7.348754|12.301351|36.858105|
|3.160123|4.137500|5.474604|8.726801|12.289198|36.858105|
|3.773667|5.211012|7.349932|12.304805|8.853877|12.219077|36.858105|
|2.656574|3.339117|4.214168|6.218171|7.440762|12.400810|7.377660|36.858105|
|2.289235|2.770999|3.334881|4.432991|4.871585|7.512106|5.665883|12.616353|36.858105|
|2.191790|2.610163|3.074069|3.894803|4.365440|6.643210|5.116831|7.738226|14.392579|36.858105|
|2.367960|2.832186|3.334128|4.163198|4.986847|7.698306|5.513630|6.729360|7.853562|12.927123|36.858105|
|2.787531|3.449991|4.203961|5.478538|7.290404|12.629819|7.364560|7.629013|6.736439|7.829234|14.377614|36.858105|
|17.567167|9.014724|5.939574|4.120727|3.321756|2.858076|3.420733|2.481745|2.161826|2.052501|2.172990|2.507490|0.500000|
|17.566789|9.013388|5.937780|4.123419|3.464298|3.015858|3.615795|2.513891|2.212470|2.156517|2.352875|2.747944|0.301332|0.500000|
|17.566223|9.016599|5.939813|4.122867|3.594380|2.945802|3.345006|2.501837|2.150578|2.063978|2.240542|2.634050|0.301368|0.301354|0.500000|
|4.145057|5.991604|9.129401|17.573090|8.740800|7.048335|8.732873|6.264718|4.417784|3.692208|3.716174|4.571940|0.108255|0.101004|0.103970|0.500000|
|3.403025|4.478532|5.868783|8.430289|17.564257|8.416988|6.172556|7.026499|4.559384|3.973255|4.339509|5.771977|0.084944|0.085545|0.092721|0.214421|0.500000|
|3.988223|5.387904|7.042010|8.711183|17.573788|8.666682|7.062300|5.509258|4.077823|3.908218|4.739679|7.041339|0.094209|0.103562|0.107751|0.173888|0.300158|0.500000|
|3.985626|5.383432|7.035903|8.709130|7.067727|8.649300|17.586255|5.480407|4.684028|4.634794|5.362742|7.143678|0.098053|0.110637|0.096809|0.173716|0.140946|0.186762|0.500000|
|3.400288|4.473840|5.861346|8.420246|6.173619|8.391689|17.580692|6.942012|5.956690|5.168072|5.015416|5.849280|0.088815|0.090959|0.083184|0.213760|0.136386|0.140901|0.300279|0.500000|
|2.744648|3.476654|4.429861|6.658211|6.770894|8.793175|7.153244|17.541432|8.881285|5.748862|4.967565|5.554927|0.072414|0.071053|0.071256|0.214130|0.185100|0.137223|0.142592|0.204758|0.500000|
|2.488030|3.069033|3.777901|5.251482|6.941957|8.852061|5.502760|17.457873|8.976615|6.443738|5.940517|6.630442|0.064486|0.065090|0.066426|0.148284|0.211258|0.148260|0.122766|0.140039|0.303919|0.500000|
|2.111798|2.516050|2.974253|3.824035|4.001508|5.469352|4.629350|8.527927|17.698157|9.108228|5.574606|4.881969|0.056197|0.056564|0.055150|0.110355|0.107479|0.094276|0.108187|0.142105|0.215787|0.193737|0.500000|
|1.977253|2.305619|2.653058|3.229511|3.505233|4.853572|4.100842|5.513401|9.099085|17.704471|8.649016|5.643231|0.051853|0.054420|0.051812|0.086183|0.090223|0.089402|0.106892|0.118375|0.125666|0.135430|0.217471|0.500000|
|2.186735|2.550958|2.916995|3.462143|4.061539|5.503303|4.365203|4.897223|5.654012|8.654551|17.700945|9.110003|0.055760|0.061079|0.057874|0.086287|0.100454|0.112447|0.124009|0.111927|0.107839|0.127076|0.123801|0.210662|0.500000|
|2.909148|3.553176|4.210273|5.075349|6.813770|8.562291|6.205792|5.520376|4.880340|5.567751|9.115942|17.679894|0.071357|0.080715|0.077183|0.114641|0.149840|0.216050|0.186067|0.135155|0.122301|0.143038|0.106290|0.123775|0.218400|0.500000|
462.197459
-2346.477801
854.255640
-67.350242
-1097.374944
634.918670
-462.456274
2.000560
3C11B578C0000004
4190F7845FFFFFFF
412940C505F417CF
40DE0A0000000002
4028000000000000
415C9A1BFFFFFFFD