Version2.5
2022-04-06T01:54:58Z
10.1021/ja902302h
Gaussian16
RevisionB.01
RPOIRIER
11-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(C)C1CC2CC(=C)CC2=C1
RHF
6-31G(d)
(6D,7F)
CC(C)C1CC2CC(=C)CC2=C1
C1[X(C12H18)]
84
C1
216
CC(C)C1CC2CC(=C)CC2=C1
C=C1CC2=CC(CC2C1)C(C)C
CC(C)C1CC2CC(=C)CC2=C1
InChIKey=VKKJGRBCWDLMTO-UHFFFAOYSA-N
InChI=1S/C12H18/c1-8(2)10-6-11-4-9(3)5-12(11)7-10/h6,8,10,12H,3-5,7H2,1-2H3
InChI=1/C12H18/c1-8(2)10-6-11-4-9(3)5-12(11)7-10/h6,8,10,12H,3-5,7H2,1-2H3
CC(C)C1CC2CC(=C)CC2=C1
C01[X(C12H18)]
84
C1
216
CC(C)C1CC2CC(=C)CC2=C1
C[C@@H]1C[C@@H]2[C@H](C1)C[C@@H](C2)C(C)C
C[C@@H]1C[C@H]2C[C@H](C[C@H]2C1)C(C)C
InChIKey=OHDQEVUZGNCSKR-NEBACSHRSA-N
InChI=1S/C12H22/c1-8(2)10-6-11-4-9(3)5-12(11)7-10/h8-12H,4-7H2,1-3H3/t9-,10-,11+,12-
InChI=1/C12H22/c1-8(2)10-6-11-4-9(3)5-12(11)7-10/h8-12H,4-7H2,1-3H3/t9-,10-,11+,12-
4.646647424646D+02
-2.483569606995D+03
700.9477496641
-464.863075
1-A
2786.0896
45
171
216
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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|A|A|A|
0.16323 0.20469 0.23280 0.25357 0.26107 0.27221 0.27706 0.29202 0.29337 0.30110 0.30777 0.31414 0.32605 0.33594 0.33940 0.34697 0.35212 0.35800 0.36705 0.38426 0.39466 0.39871 0.41023 0.43940 0.44386 0.45699 0.46545 0.49858 0.52004 0.52554 0.53511 0.56681 0.60682 0.70641 0.72200 0.73474 0.74352 0.74616 0.76686 0.78690 0.79814 0.80615 0.83396 0.83709 0.84892 0.85735 0.87825 0.91054 0.91808 0.92671 0.93746 0.95951 0.97149 0.98075 0.99747 1.00862 1.02300 1.03667 1.05837 1.07993 1.09302 1.12154 1.12428 1.13194 1.13423 1.14240 1.14882 1.16495 1.17014 1.17590 1.18036 1.18623 1.19881 1.20659 1.21219 1.22060 1.22450 1.23003 1.24534 1.24896 1.25217 1.27674 1.31006 1.31822 1.33837 1.35294 1.40205 1.43577 1.44899 1.48050 1.50585 1.56963 1.59128 1.63917 1.68198 1.74322 1.77777 1.79425 1.84451 1.87230 1.91886 1.94736 1.96277 1.99222 2.01873 2.05323 2.07025 2.08537 2.10288 2.11023 2.12619 2.16375 2.19945 2.20383 2.22366 2.23324 2.24250 2.28675 2.30710 2.32451 2.33229 2.35207 2.36808 2.37584 2.40396 2.42159 2.43880 2.48078 2.49700 2.52281 2.55380 2.58673 2.60738 2.61499 2.62756 2.63069 2.67081 2.69010 2.71664 2.75884 2.76724 2.78321 2.80702 2.83645 2.86029 2.89947 2.91896 2.94032 2.96659 2.97448 3.06376 3.08208 3.12461 3.15566 3.18945 3.29095 3.32748 3.41093 3.51395 4.56198 4.59883 4.62366 4.63918 4.70872 4.73465 4.75207 4.81327 4.94286 5.06104 5.11925 5.14149
13.36857
-0.2158 -0.0109 -0.0076
0.2163
|XX|YY|ZZ|XY|XZ|YZ|
-76.6833 -73.9542 -76.9692 0.2213 0.4023 -0.3703
|XX|YY|ZZ|XY|XZ|YZ|
-0.8144 1.9147 -1.1003 0.2213 0.4023 -0.3703
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
1.1962 2.6531 1.3502 7.5877 1.9608 -0.6466 -6.2942 -1.7121 -1.1871 1.1355
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-3119.1306 -580.1146 -186.3321 3.1566 5.5276 -0.7426 -4.8094 4.4584 -1.0425 -607.8147 -568.0718 -129.4930 4.5906 0.0781 1.4883
0
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162.14085
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 79 80 81 82 83 84
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
44.6631 71.3139 104.7006 143.9416 213.9177 234.1261 256.0697 302.7846 327.1120 345.2620 418.3681 430.3798 447.6107 481.5515 518.5570 595.1335 639.9825 679.7698 740.1157 773.4109 866.3941 878.5997 894.7443 941.5160 951.3804 999.0576 1011.1517 1025.8514 1036.6388 1043.8755 1059.8348 1061.0839 1077.7299 1114.7872 1131.8875 1167.8206 1211.5514 1239.9191 1280.0911 1286.1348 1295.5545 1307.7995 1332.2453 1358.0654 1391.7570 1396.8675 1410.3884 1418.7329 1431.9643 1457.2944 1487.1284 1495.4180 1510.7301 1537.6534 1558.3704 1574.0709 1585.9098 1612.6831 1628.4758 1634.1822 1639.0751 1643.4849 1650.7179 1660.1625 1888.6179 1907.8399 3141.3499 3160.9953 3176.7538 3187.8929 3193.8505 3201.1517 3204.4490 3208.0568 3243.2260 3248.7040 3258.3863 3259.8189 3264.1220 3272.0435 3274.4820 3321.1074 3379.4594 3394.0933
3.3080 2.5342 2.7594 2.7057 2.3990 1.1055 1.2100 2.6363 2.2869 2.6354 2.1145 2.6529 2.2834 2.4552 2.5297 2.8086 3.0070 2.3609 3.3837 1.1934 2.7878 3.1115 2.7504 1.4071 2.3832 1.5804 1.1618 1.6661 1.3739 1.5277 1.5759 2.6475 1.7613 1.9184 2.5747 2.0592 1.5538 1.8948 1.7508 1.4715 1.4362 1.5960 1.5790 2.0705 1.7101 1.3890 1.3239 1.4314 1.4629 1.3575 1.4017 1.7496 1.5571 1.5881 1.2965 1.2368 1.1909 1.0952 1.1074 1.0509 1.0773 1.0666 1.0633 1.0471 5.9935 7.9655 1.0828 1.0843 1.0857 1.0699 1.0392 1.0398 1.0663 1.0627 1.1030 1.1019 1.0998 1.0992 1.0986 1.1001 1.1005 1.0627 1.0948 1.1167
0.0039 0.0076 0.0178 0.0330 0.0647 0.0357 0.0467 0.1424 0.1442 0.1851 0.2181 0.2895 0.2695 0.3354 0.4008 0.5861 0.7256 0.6428 1.0921 0.4206 1.2330 1.4151 1.2973 0.7349 1.2709 0.9294 0.6999 1.0331 0.8699 0.9808 1.0430 1.7563 1.2053 1.4046 1.9435 1.6546 1.3437 1.7163 1.6903 1.4341 1.4202 1.6083 1.6512 2.2499 1.9516 1.5968 1.5516 1.6976 1.7674 1.6986 1.8264 2.3052 2.0938 2.2123 1.8550 1.8055 1.7648 1.6781 1.7303 1.6535 1.7053 1.6974 1.7071 1.7003 12.5955 17.0823 6.2953 6.3834 6.4553 6.4064 6.2457 6.2778 6.4510 6.4439 6.8356 6.8518 6.8799 6.8821 6.8967 6.9395 6.9519 6.9063 7.3669 7.5795
0.0625 0.0021 0.1612 0.1442 0.1832 0.0046 0.0729 0.0868 0.0482 3.1895 0.1592 0.9848 3.7446 0.5805 0.2146 0.8469 1.0502 2.2689 0.4226 1.3856 2.2048 0.7451 0.8383 17.5954 1.5077 4.2216 0.4393 2.0718 25.0688 1.0583 10.5320 0.9317 3.9085 5.4817 0.2545 0.3087 0.5616 1.1611 2.0752 0.8639 1.9426 5.4433 1.4543 3.8633 32.7123 3.5674 0.6418 1.1933 4.5098 0.6255 1.8730 16.4351 1.9145 2.3848 5.2144 4.0335 2.7835 1.9693 1.6274 0.1842 3.3879 2.0622 1.3221 8.5207 23.4805 0.0301 31.0414 29.6558 28.3321 16.8386 24.1433 54.3617 58.9656 20.0263 20.8090 1.4818 64.0248 66.0348 74.8532 53.5356 58.1026 18.4014 19.4634 20.8980
2.6136 0.5193 0.8524 0.7595 1.1271 0.1786 0.7880 0.4030 5.2012 2.5917 1.3334 2.1515 7.2428 10.2592 1.8229 10.9248 3.7857 2.6018 1.5546 8.1027 1.2740 10.3417 19.1541 9.2797 1.0917 2.4905 0.2917 2.0211 3.7705 7.1666 1.1318 0.9861 6.1853 4.3916 3.1237 5.4192 2.9649 8.2313 9.1456 4.4201 5.1925 11.9315 2.6309 3.3089 0.3080 4.5708 0.7062 4.4803 6.3475 3.8744 10.6114 21.5775 4.7875 13.0784 1.5390 1.5487 32.6423 8.5502 5.2994 11.7323 21.6506 6.1539 27.4821 2.7808 8.9986 114.9925 92.9714 98.0457 49.2694 24.0015 1.2529 171.7282 93.5305 146.2942 66.7021 6.3255 100.5969 113.5505 105.7262 28.7136 76.9656 125.0857 83.6554 90.8171
0.7469 0.7237 0.7463 0.7488 0.7181 0.4894 0.2960 0.3421 0.2373 0.6892 0.7471 0.6682 0.5866 0.3733 0.3109 0.4768 0.6864 0.6567 0.7004 0.7395 0.2901 0.1797 0.1229 0.5303 0.4348 0.7491 0.7452 0.7409 0.7166 0.7500 0.7075 0.6798 0.7380 0.6725 0.4936 0.6460 0.3358 0.7410 0.3241 0.4255 0.7349 0.6999 0.6792 0.7454 0.7026 0.7381 0.7452 0.5062 0.4281 0.5175 0.6839 0.5566 0.6957 0.6650 0.7342 0.7497 0.4631 0.5574 0.6642 0.7500 0.7500 0.7465 0.7283 0.7180 0.3839 0.2741 0.3272 0.3428 0.5074 0.1708 0.0961 0.0375 0.0770 0.0666 0.6922 0.6596 0.5052 0.6354 0.3692 0.6911 0.7049 0.1064 0.2795 0.7479
0.8551 0.8397 0.8547 0.8564 0.8359 0.6572 0.4568 0.5097 0.3836 0.8160 0.8552 0.8011 0.7395 0.5436 0.4744 0.6458 0.8141 0.7928 0.8238 0.8503 0.4497 0.3046 0.2189 0.6930 0.6061 0.8566 0.8540 0.8512 0.8349 0.8571 0.8287 0.8094 0.8493 0.8042 0.6609 0.7849 0.5028 0.8512 0.4896 0.5970 0.8472 0.8235 0.8090 0.8541 0.8253 0.8493 0.8540 0.6721 0.5995 0.6821 0.8122 0.7151 0.8205 0.7988 0.8468 0.8570 0.6330 0.7158 0.7982 0.8571 0.8571 0.8549 0.8428 0.8358 0.5548 0.4303 0.4930 0.5105 0.6732 0.2918 0.1753 0.0723 0.1430 0.1249 0.8181 0.7949 0.6713 0.7771 0.5393 0.8173 0.8269 0.1923 0.4368 0.8558
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
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 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 1.00783 1.00783
698.71174 3843.57355 4325.02896
1.00000 -0.00009 0.00065 0.00009 1.00000 -0.00183 -0.00065 0.00183 1.00000
1
0.12396 0.02253 0.02003
2.58296 0.46955 0.41728
64.26 102.60 150.64 207.10 307.78 336.86 368.43 435.64 470.64 496.76 601.94 619.22 644.01 692.85 746.09 856.26 920.79 978.04 1064.86 1112.77 1246.55 1264.11 1287.34 1354.63 1368.82 1437.42 1454.82 1475.97 1491.49 1501.90 1524.87 1526.66 1550.61 1603.93 1628.53 1680.23 1743.15 1783.97 1841.77 1850.46 1864.01 1881.63 1916.80 1953.95 2002.43 2009.78 2029.23 2041.24 2060.28 2096.72 2139.65 2151.57 2173.60 2212.34 2242.15 2264.74 2281.77 2320.29 2343.01 2351.22 2358.26 2364.61 2375.01 2388.60 2717.30 2744.96 4519.70 4547.97 4570.64 4586.67 4595.24 4605.74 4610.49 4615.68 4666.28 4674.16 4688.09 4690.15 4696.34 4707.74 4711.25 4778.33 4862.29 4883.34
0.289906
0.301119
0.302063
0.252574
-464.573169
-464.561957
-464.561012
-464.610501
1.659869D-04
MUNgauss
RevisionA2.1
retrievium
06-Apr-2022
GDB_13 Smiles: CC(C)C1CC2CC(=C)CC2=C1
RHF
6-31G(d)
(6D,10F)
C1
162.140851
|X|Y|Z|
20.650710 11.756228 47.132034
22.534075
8
|36.858105|
|12.424841|36.858105|
|7.603264|12.425137|36.858105|
|7.502969|12.368931|7.480499|36.858105|
|6.235718|7.329620|4.817970|12.248105|36.858105|
|4.202920|5.013993|3.860032|7.781513|12.410970|36.858105|
|3.379063|3.864152|3.101180|5.024788|7.113896|12.398529|36.858105|
|2.853522|3.342010|2.858617|4.238125|5.018837|7.935381|12.494341|36.858105|
|2.391323|2.717491|2.392416|3.278982|3.773709|5.243426|7.528275|14.456968|36.858105|
|3.048972|3.781405|3.336467|4.953059|5.136541|7.704364|7.648894|12.433690|7.524246|36.858105|
|3.976537|5.247576|4.328769|8.108458|8.022311|12.641354|8.030192|8.025170|5.219245|12.652897|36.858105|
|4.853663|7.367332|6.102473|12.496209|7.973828|8.106252|5.482406|5.212121|3.863097|7.259321|14.463836|36.858105|
|17.543091|8.776486|7.023832|5.464828|4.695182|3.446259|2.909729|2.517141|2.152019|2.680524|3.348437|4.017626|0.500000|
|17.567989|8.714737|5.495408|6.773564|6.978817|4.468985|3.670502|2.976125|2.493754|3.060091|3.951938|4.520829|0.302317|0.500000|
|17.517822|8.768606|6.833841|6.821758|5.613967|3.964728|3.138519|2.686312|2.272463|2.877073|3.721025|4.480489|0.301709|0.301574|0.500000|
|8.906481|17.485480|8.907423|8.906153|6.748604|4.863215|4.004250|3.460482|2.813213|3.866861|5.174926|6.864117|0.212113|0.213115|0.173431|0.500000|
|6.838919|8.767297|17.521149|6.796847|4.471986|3.657820|2.900706|2.689233|2.272321|3.125844|4.016945|5.461149|0.171355|0.139229|0.201414|0.173428|0.500000|
|5.493305|8.706409|17.569767|6.741715|4.447129|3.827443|3.121496|2.985044|2.495135|3.622380|4.611647|6.738749|0.142752|0.122244|0.139172|0.212835|0.301619|0.500000|
|7.020396|8.779594|17.542525|5.456943|4.002288|3.253049|2.730008|2.521347|2.153398|2.867301|3.548379|4.633978|0.214521|0.142781|0.170997|0.212366|0.301741|0.302649|0.500000|
|6.866763|8.922509|6.952624|17.441926|8.758761|6.500798|4.302468|3.746472|2.992401|4.343227|6.528950|8.866985|0.140943|0.166604|0.204675|0.175040|0.207510|0.169372|0.141844|0.500000|
|6.258846|6.152986|4.285278|8.602934|17.571215|8.649755|5.812037|4.204794|3.341302|4.142395|5.769274|5.740064|0.129649|0.208012|0.168485|0.150992|0.115760|0.106655|0.101854|0.219653|0.500000|
|6.276476|7.170779|4.603988|8.789451|17.517921|8.840566|6.944178|4.802979|3.686576|4.716872|6.627292|6.618951|0.136806|0.210415|0.144199|0.213350|0.113386|0.118302|0.110994|0.174892|0.302049|0.500000|
|3.779120|4.286021|3.476890|6.414502|8.757317|17.464589|8.853041|6.787052|4.936076|6.525982|8.895398|6.432863|0.086782|0.110425|0.103935|0.111111|0.095349|0.095137|0.081934|0.172441|0.219471|0.175191|0.500000|
|3.073481|3.341843|2.724751|4.187915|5.890029|8.589045|17.574585|8.738298|6.928736|5.602243|5.708300|4.299160|0.074212|0.094215|0.080705|0.094740|0.071999|0.075099|0.067689|0.104503|0.150210|0.159596|0.217051|0.500000|
|3.513755|4.021906|3.166679|4.893801|6.846561|8.822760|17.495229|8.869559|6.239504|6.397241|6.833998|5.212829|0.085157|0.107739|0.087789|0.121860|0.080230|0.088320|0.078649|0.112057|0.152156|0.219191|0.174537|0.301525|0.500000|
|2.263202|2.504872|2.193951|2.962707|3.493111|4.630318|6.825572|9.096594|17.699225|5.420653|4.283593|3.323395|0.056878|0.066450|0.059833|0.072090|0.058064|0.062666|0.055477|0.075687|0.088513|0.096426|0.123434|0.202128|0.163725|0.500000|
|2.183340|2.489175|2.252012|2.952619|3.240378|4.293833|5.424197|9.090533|17.690842|6.831432|4.581205|3.536583|0.055140|0.062341|0.057967|0.071353|0.059682|0.066049|0.056554|0.075896|0.080335|0.087556|0.114745|0.139009|0.132091|0.289032|0.500000|
|2.753058|3.339956|3.065123|4.317290|4.319879|6.140823|5.820991|8.788742|6.757121|17.531354|8.803441|6.037154|0.067711|0.075915|0.073908|0.092232|0.082027|0.092649|0.073422|0.111863|0.101881|0.107663|0.165339|0.131797|0.134189|0.137769|0.189994|0.500000|
|2.898022|3.632882|3.294529|4.434950|4.398457|5.747605|5.972990|8.722651|6.468884|17.550217|8.809133|6.499771|0.072294|0.080006|0.074933|0.106670|0.084019|0.102049|0.079849|0.106663|0.099427|0.118435|0.134817|0.127173|0.157384|0.134066|0.177099|0.302539|0.500000|
|4.339428|6.550241|6.507459|8.292152|5.580759|5.623231|4.342285|4.410055|3.454043|6.261966|8.949198|17.718573|0.104816|0.108724|0.111999|0.174266|0.158670|0.231788|0.136904|0.190376|0.122275|0.139526|0.133725|0.098135|0.117700|0.082569|0.091172|0.154004|0.174089|0.500000|
464.664755
-2483.569711
921.943400
-68.849322
-1165.810877
700.947800
-464.863077
2.000427
403FFFFFFFFFFFFA
4179AC036FFFFFFC
4112416E88888886
40C73A0000000001
4010000000000000
4133B2A000000000