Version2.5
2022-04-06T17:57:57Z
10.1021/ja902302h
Gaussian16
RevisionB.01
RPOIRIER
18-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=CC=C(C)CC=CC#CC
RHF
6-31G(d)
(6D,7F)
CC=CC=C(C)CC=CC#CC
C1[X(C12H16)]
78
C1
212
CC=CC=C(C)CC=CC#CC
CC=CC=C(CC=CC#CC)C
CC=CC=C(C)CC=CC#CC
InChIKey=DJKMEGUHTKBHMU-UHFFFAOYSA-N
InChI=1S/C12H16/c1-4-6-8-9-11-12(3)10-7-5-2/h5,7-10H,11H2,1-3H3
InChI=1/C12H16/c1-4-6-8-9-11-12(3)10-7-5-2/h5,7-10H,11H2,1-3H3
CC=CC=C(C)CC=CC#CC
C01[X(C12H16)]
78
C1
212
CC=CC=C(C)CC=CC#CC
CCCCCC[C@@H](CCCC)C
CCCCCC[C@H](C)CCCC
InChIKey=QULNVKABFWNUCW-GFCCVEGCSA-N
InChI=1S/C12H26/c1-4-6-8-9-11-12(3)10-7-5-2/h12H,4-11H2,1-3H3/t12-/m1/s1
InChI=1/C12H26/c1-4-6-8-9-11-12(3)10-7-5-2/h12H,4-11H2,1-3H3/t12-/m1/s1
4.633035361868D+02
-2.242729601877D+03
582.0356570397
-463.6326136
1-A
4735.1854
44
168
212
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
0.13028 0.15753 0.22518 0.24985 0.25368 0.25758 0.26242 0.26362 0.27900 0.29164 0.29674 0.30330 0.31930 0.32203 0.32784 0.33541 0.35077 0.35751 0.36606 0.37867 0.39085 0.40073 0.41567 0.44319 0.46135 0.48322 0.51008 0.55448 0.56119 0.58814 0.60814 0.63072 0.67664 0.69619 0.72738 0.73490 0.74302 0.75091 0.77050 0.78150 0.80587 0.81953 0.82678 0.83481 0.84710 0.85209 0.85603 0.86414 0.89435 0.91892 0.93034 0.93662 0.95697 0.96379 0.97325 0.99633 1.01289 1.03274 1.04492 1.05343 1.08709 1.10123 1.11615 1.13057 1.14065 1.14396 1.14775 1.15464 1.15840 1.16361 1.18378 1.18810 1.19841 1.20409 1.21049 1.21977 1.22800 1.24458 1.24766 1.25729 1.29696 1.32838 1.36329 1.37355 1.42116 1.44891 1.48874 1.51186 1.53363 1.58285 1.60940 1.61922 1.64310 1.65627 1.66805 1.69396 1.74178 1.76433 1.77795 1.79134 1.81869 1.84112 1.86982 1.89718 1.94879 1.95800 1.97824 2.04154 2.07913 2.11032 2.13650 2.17160 2.18138 2.19652 2.23153 2.23701 2.25144 2.26386 2.27576 2.29277 2.33120 2.35650 2.38105 2.40500 2.43053 2.44733 2.47605 2.50872 2.52260 2.56022 2.57568 2.61858 2.62734 2.63132 2.65837 2.66545 2.70637 2.71354 2.76331 2.79417 2.81431 2.86078 2.86376 2.89356 2.93071 3.03906 3.06143 3.11670 3.19455 3.23075 3.27464 3.28550 3.42992 3.47979 3.50722 3.94838 4.51886 4.53266 4.57479 4.59050 4.62067 4.71600 4.73319 4.83673 4.87471 5.00584 5.01893 5.27881
11.62298
-0.1801 0.2624 0.1000
0.3336
|XX|YY|ZZ|XY|XZ|YZ|
-65.6457 -72.5091 -73.0138 1.5622 1.5671 -0.7565
|XX|YY|ZZ|XY|XZ|YZ|
4.7438 -2.1196 -2.6242 1.5622 1.5671 -0.7565
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
42.8247 -0.8505 -0.3725 15.0418 41.7416 7.6685 -12.0921 2.4013 1.2830 2.5735
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-5167.9795 -494.0291 -311.1494 131.4716 64.1787 6.5881 -2.6291 4.1853 0.0244 -1004.4540 -1009.4193 -138.1065 -5.7087 5.6074 5.8734
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 73 74 75 76 77 78
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
12.6947 22.9614 53.0946 88.5540 92.8315 109.1200 113.3371 139.8043 165.8654 214.9037 227.8634 280.6941 314.2338 331.9026 359.1569 409.0111 435.9090 504.1507 530.6351 545.7057 599.2705 658.8618 845.4077 877.0957 894.6320 947.8456 1011.4162 1016.9032 1023.2344 1093.5513 1109.5326 1121.2193 1154.4224 1162.8938 1164.5995 1180.6972 1181.9150 1197.7443 1239.3177 1257.1991 1305.7823 1331.8229 1418.4618 1426.0279 1451.1289 1462.4992 1490.6921 1531.0430 1564.1881 1566.4215 1577.5886 1621.0906 1624.2078 1625.1039 1625.7743 1632.6703 1636.9323 1640.2757 1852.0525 1873.0405 1916.4250 2548.9159 3190.7322 3193.4157 3199.4149 3210.0163 3235.0341 3236.1206 3248.0083 3270.5747 3275.0770 3277.7214 3310.9496 3315.9970 3324.3471 3341.2896 3348.6111 3362.3611
1.0152 3.7620 2.8409 2.5555 2.3242 1.9628 1.4453 2.3037 2.3796 1.3317 2.3632 4.1728 3.7522 3.4530 3.1399 2.4105 2.9146 3.2739 3.4099 3.7942 3.2642 3.2583 3.6309 2.6898 1.4258 2.0588 1.6554 1.6860 1.7790 1.5056 1.1023 1.3186 1.6987 1.3905 1.3992 1.5659 2.0490 2.3411 2.5539 3.2807 1.5675 1.3795 1.2599 1.3520 1.3385 1.3469 1.4902 1.3364 1.2417 1.2627 1.3365 1.0822 1.0458 1.0415 1.0414 1.0552 1.0582 1.0678 6.2517 5.7215 5.6913 11.8941 1.0379 1.0576 1.0503 1.0346 1.1031 1.1014 1.0961 1.1010 1.1031 1.1031 1.0970 1.0904 1.0898 1.0922 1.0889 1.0888
0.0001 0.0012 0.0047 0.0118 0.0118 0.0138 0.0109 0.0265 0.0386 0.0362 0.0723 0.1937 0.2183 0.2241 0.2386 0.2376 0.3263 0.4903 0.5657 0.6657 0.6907 0.8334 1.5290 1.2191 0.6723 1.0898 0.9977 1.0272 1.0974 1.0608 0.7995 0.9767 1.3338 1.1079 1.1181 1.2861 1.6865 1.9788 2.3111 3.0551 1.5747 1.4417 1.4935 1.6199 1.6607 1.6974 1.9511 1.8457 1.7900 1.8255 1.9598 1.6757 1.6255 1.6206 1.6218 1.6572 1.6707 1.6927 12.6344 11.8264 12.3154 45.5295 6.2256 6.3543 6.3345 6.2810 6.8018 6.7958 6.8128 6.9388 6.9713 6.9825 7.0853 7.0642 7.0959 7.1844 7.1938 7.2528
0.0008 0.0130 0.2755 1.0452 0.6941 1.3593 0.0336 0.5947 2.1457 0.4648 2.6091 1.1044 2.5398 2.3125 0.9098 0.4425 1.4787 1.9570 4.1007 1.4205 0.8709 2.7528 0.0292 0.6472 0.0099 2.4047 4.8356 5.2838 8.8626 11.2844 38.5253 39.5888 1.8842 0.5256 1.1954 3.2344 4.9647 1.3982 1.4691 15.4135 5.1209 1.4950 11.4320 0.8346 9.1481 2.6108 15.6757 1.1006 20.4658 11.0669 6.1712 1.8518 4.5959 5.0609 4.7047 9.3662 6.4024 5.1536 9.0786 0.2753 0.4844 0.8249 72.1349 24.9030 47.3846 43.7744 27.0873 39.0322 30.3274 21.2721 20.1705 19.4874 25.0386 4.5346 42.3489 11.3821 19.1263 36.8623
0.1059 6.8784 4.9900 2.5957 0.5806 1.5725 3.8460 2.2753 0.0969 2.5566 3.2919 2.4538 5.1166 6.0154 5.5442 1.2382 4.4534 10.4568 11.9915 11.1108 1.8751 9.2838 4.9080 10.3605 17.0122 20.7522 3.2569 18.8813 14.3241 7.0786 0.9139 11.9295 2.5467 0.9481 0.5313 3.0506 6.9131 22.8151 72.5476 22.0255 4.2219 191.0336 65.2470 3.6696 35.1618 61.3943 9.1365 5.8637 36.1901 39.9105 17.0214 23.9828 22.2299 25.6910 20.6923 5.2840 21.4869 97.3768 4.2392 311.6656 1359.4886 858.9826 277.4850 12.7103 273.0781 285.8503 65.2405 174.0056 106.4689 88.4429 114.7271 125.0887 36.3876 6.6899 121.2894 105.2152 12.0224 41.7894
0.7481 0.7374 0.7421 0.7389 0.7163 0.6368 0.7384 0.7121 0.7013 0.7407 0.7141 0.1512 0.7383 0.5395 0.2794 0.4619 0.6396 0.5411 0.7391 0.7413 0.4790 0.6773 0.3710 0.4467 0.7499 0.7356 0.6918 0.6658 0.6547 0.6081 0.7385 0.5362 0.6229 0.7202 0.2972 0.7096 0.6921 0.1829 0.3578 0.7417 0.6330 0.4031 0.3505 0.2805 0.3206 0.3379 0.4472 0.5575 0.5258 0.4612 0.5964 0.7413 0.7491 0.7490 0.7459 0.6433 0.5849 0.5474 0.4588 0.3147 0.3052 0.3286 0.0992 0.2669 0.0626 0.0437 0.7451 0.7479 0.6641 0.7375 0.7487 0.7468 0.7367 0.5932 0.2606 0.2751 0.6725 0.2797
0.8559 0.8489 0.8519 0.8498 0.8347 0.7781 0.8495 0.8318 0.8244 0.8511 0.8332 0.2627 0.8495 0.7009 0.4368 0.6319 0.7802 0.7022 0.8500 0.8514 0.6477 0.8076 0.5412 0.6176 0.8571 0.8477 0.8178 0.7994 0.7913 0.7563 0.8496 0.6981 0.7677 0.8373 0.4583 0.8301 0.8180 0.3093 0.5271 0.8517 0.7753 0.5746 0.5191 0.4381 0.4855 0.5051 0.6180 0.7159 0.6892 0.6312 0.7472 0.8514 0.8566 0.8565 0.8544 0.7829 0.7381 0.7075 0.6290 0.4787 0.4677 0.4946 0.1805 0.4214 0.1177 0.0838 0.8539 0.8558 0.7982 0.8489 0.8563 0.8550 0.8484 0.7447 0.4134 0.4314 0.8042 0.4372
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 6 6 6 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 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 1.00783 1.00783
780.54288 7481.10091 7730.73120
1.00000 0.00006 -0.00017 -0.00007 0.99978 -0.02098 0.00017 0.02098 0.99978
1
0.11097 0.01158 0.01120
2.31216 0.24124 0.23345
18.26 33.04 76.39 127.41 133.56 157.00 163.07 201.15 238.64 309.20 327.84 403.86 452.11 477.53 516.75 588.48 627.18 725.36 763.47 785.15 862.22 947.96 1216.35 1261.95 1287.18 1363.74 1455.20 1463.10 1472.21 1573.38 1596.37 1613.18 1660.96 1673.14 1675.60 1698.76 1700.51 1723.29 1783.10 1808.83 1878.73 1916.20 2040.85 2051.74 2087.85 2104.21 2144.77 2202.83 2250.52 2253.73 2269.80 2332.39 2336.87 2338.16 2339.13 2349.05 2355.18 2359.99 2664.69 2694.89 2757.31 3667.32 4590.75 4594.61 4603.24 4618.50 4654.49 4656.06 4673.16 4705.63 4712.11 4715.91 4763.72 4770.98 4782.99 4807.37 4817.90 4837.69
0.259146
0.273575
0.274519
0.214620
-463.373467
-463.359039
-463.358094
-463.417993
2.009022D-04
MUNgauss
RevisionA2.1
retrievium
06-Apr-2022
GDB_13 Smiles: CC=CC=C(C)CC=CC#CC
RHF
6-31G(d)
(6D,10F)
C1
160.125201
|X|Y|Z|
19.272389 15.235531 64.277836
26.624705
0
|36.858105|
|12.689287|36.858105|
|7.589776|14.376233|36.858105|
|4.920780|7.751791|12.980349|36.858105|
|3.792234|5.142552|7.574286|14.326973|36.858105|
|3.479347|4.300885|6.133481|7.552848|12.626342|36.858105|
|3.005052|3.873910|4.907146|7.714824|12.539792|7.472321|36.858105|
|2.646771|3.274891|3.981597|5.490382|7.555265|6.034160|12.635773|36.858105|
|2.262998|2.694827|3.192198|4.062317|5.317543|4.985320|7.590977|14.383779|36.858105|
|2.028165|2.354384|2.710320|3.267399|3.965994|3.861731|4.945382|7.805681|13.238503|36.858105|
|1.850108|2.107851|2.378683|2.772678|3.231000|3.194193|3.803335|5.362974|7.246706|16.008873|36.858105|
|1.659420|1.854681|2.052308|2.321082|2.615210|2.608933|2.952932|3.831416|4.649775|7.166595|12.974962|36.858105|
|17.521412|8.875842|5.916813|4.244434|3.361406|3.086380|2.751082|2.497137|2.147004|1.957076|1.804131|1.633856|0.500000|
|17.521331|8.876046|5.916421|4.244011|3.361965|3.089132|2.750436|2.404416|2.081999|1.867018|1.707836|1.538657|0.302856|0.500000|
|17.566771|8.858811|7.153934|4.614095|3.742018|3.638654|2.919103|2.593701|2.245282|2.017794|1.843946|1.656456|0.301020|0.301014|0.500000|
|8.662522|17.644844|9.180185|7.145039|4.767722|3.805635|3.848437|3.253075|2.661409|2.330333|2.089307|1.841030|0.206704|0.206717|0.171312|0.500000|
|7.004763|9.207955|17.702955|8.692126|6.812225|6.752490|4.429680|3.722464|3.085400|2.646274|2.336639|2.026333|0.152201|0.152180|0.218576|0.174899|0.500000|
|4.598872|7.212778|8.859221|17.659102|9.228004|5.480738|7.285654|5.282552|3.894413|3.170073|2.707724|2.279220|0.113854|0.113820|0.113973|0.221257|0.170879|0.500000|
|3.093265|3.709537|4.960396|5.923068|8.893163|17.512109|6.782514|5.328253|4.762953|3.657853|3.032767|2.489042|0.076054|0.078680|0.089825|0.093008|0.149605|0.129484|0.500000|
|3.077251|3.687392|4.927181|5.887905|8.872120|17.545528|6.813166|6.692068|5.800309|4.554797|3.720729|2.980014|0.078179|0.075801|0.089382|0.092491|0.148693|0.128851|0.303134|0.500000|
|3.947903|4.742635|6.980563|7.044235|8.759798|17.629541|5.446388|4.627674|3.939992|3.252822|2.792345|2.353295|0.095480|0.095526|0.119694|0.110602|0.251245|0.140279|0.302065|0.301985|0.500000|
|2.719516|3.386538|4.194376|5.929391|8.877057|6.936945|17.514834|8.945556|7.272360|4.694691|3.630171|2.836579|0.068784|0.070483|0.074284|0.092712|0.109277|0.154276|0.206291|0.173672|0.140766|0.500000|
|3.021150|3.953570|4.744481|7.461548|8.907279|5.504122|17.536422|8.974279|5.993234|4.301402|3.438594|2.742891|0.077280|0.077787|0.079384|0.114608|0.113452|0.236532|0.141825|0.138741|0.123241|0.302881|0.500000|
|2.745726|3.406245|4.063873|5.464760|6.683651|5.297211|8.637150|17.676151|9.176466|7.141848|5.351104|3.938095|0.073250|0.068404|0.074105|0.094867|0.104013|0.150135|0.124407|0.164159|0.120567|0.172108|0.207625|0.500000|
|2.150957|2.536230|2.997628|3.756842|4.939747|4.851114|6.959371|9.143240|17.679962|8.889626|5.877733|4.087663|0.056204|0.055598|0.059597|0.069298|0.081387|0.099374|0.139095|0.151162|0.106134|0.221113|0.153275|0.174283|0.500000|
|1.545219|1.714911|1.893038|2.125940|2.397036|2.422931|2.698994|3.379072|4.150761|5.938161|9.024627|17.569583|0.042123|0.040051|0.042983|0.047199|0.052197|0.057856|0.065412|0.076196|0.060927|0.073748|0.069675|0.093441|0.107200|0.500000|
|1.613821|1.802838|1.970375|2.226236|2.461588|2.399361|2.790839|3.565396|4.144383|5.941966|9.019527|17.566147|0.044382|0.041689|0.044418|0.050202|0.053507|0.061676|0.063437|0.074618|0.060497|0.073858|0.073817|0.103992|0.101099|0.301255|0.500000|
|1.674140|1.855874|2.051335|2.283375|2.552217|2.586558|2.789572|3.565199|4.144145|5.941542|9.019467|17.566073|0.046010|0.042913|0.046671|0.050823|0.056737|0.061720|0.067793|0.082853|0.065754|0.073743|0.071596|0.104029|0.101070|0.301252|0.301269|0.500000|
463.303592
-2242.729648
801.738686
-67.980947
-1045.668316
582.035699
-463.632617
2.000710
3CB0000000000000
4184B7A2B7FFFFFD
411E22610BA2E8B6
0
0
0