Version2.5
2022-04-06T03:44:42Z
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#CC1=CC2C=CCCC2C1
RHF
6-31G(d)
(6D,7F)
CC#CC1=CC2C=CCCC2C1
C1[X(C12H14)]
72
C1
208
CC#CC1=CC2C=CCCC2C1
CC#CC1=CC2C(C1)CCC=C2
CC#CC1=CC2C=CCCC2C1
InChIKey=MAFWXUHGQMVFNN-UHFFFAOYSA-N
InChI=1S/C12H14/c1-2-5-10-8-11-6-3-4-7-12(11)9-10/h3,6,8,11-12H,4,7,9H2,1H3
InChI=1/C12H14/c1-2-5-10-8-11-6-3-4-7-12(11)9-10/h3,6,8,11-12H,4,7,9H2,1H3
CC#CC1=CC2C=CCCC2C1
C01[X(C12H14)]
72
C1
208
CC#CC1=CC2C=CCCC2C1
CCC[C@@H]1C[C@@H]2[C@@H](C1)CCCC2
CCC[C@H]1C[C@H]2CCCC[C@@H]2C1
InChIKey=ROGJZNBTUMKNHV-VXGBXAGGSA-N
InChI=1S/C12H22/c1-2-5-10-8-11-6-3-4-7-12(11)9-10/h10-12H,2-9H2,1H3/t11-,12-/m1/s1
InChI=1/C12H22/c1-2-5-10-8-11-6-3-4-7-12(11)9-10/h10-12H,2-9H2,1H3/t11-,12-/m1/s1
4.622047491906D+02
-2.345025865632D+03
634.1932698674
-462.4826497
1-A
2960.0520
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|
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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|
0.14542 0.19055 0.22653 0.24212 0.25717 0.26668 0.27097 0.28426 0.28563 0.30294 0.31358 0.32339 0.33075 0.33882 0.34336 0.34677 0.35784 0.38962 0.39307 0.39812 0.40085 0.41392 0.43254 0.46881 0.48449 0.50423 0.53706 0.54684 0.60376 0.60983 0.66844 0.69695 0.72905 0.74160 0.74678 0.76429 0.77581 0.79164 0.80743 0.81336 0.83252 0.84407 0.85482 0.86909 0.88539 0.89427 0.91276 0.92127 0.95700 0.96853 0.97678 0.98700 1.00143 1.01349 1.03533 1.05112 1.07248 1.09129 1.10221 1.11546 1.12928 1.13404 1.14320 1.15007 1.16109 1.16412 1.16895 1.18013 1.19301 1.19486 1.20948 1.21024 1.21812 1.22798 1.23091 1.24023 1.25265 1.29247 1.35540 1.37731 1.39547 1.43048 1.48673 1.51384 1.54100 1.56103 1.60077 1.64594 1.66385 1.71383 1.75298 1.76752 1.81242 1.83143 1.85278 1.87385 1.90337 1.93095 1.94397 1.95003 2.00018 2.03212 2.05989 2.07797 2.09468 2.15254 2.16174 2.20116 2.21257 2.23150 2.25364 2.26809 2.27568 2.30816 2.31944 2.33006 2.35469 2.37207 2.39131 2.39588 2.42845 2.43423 2.44790 2.46896 2.51576 2.53059 2.56007 2.58615 2.61318 2.63737 2.66087 2.68304 2.72028 2.74727 2.77518 2.80591 2.83192 2.86797 2.87884 2.91866 2.95722 3.00339 3.02157 3.06367 3.11618 3.16050 3.18643 3.28658 3.31782 3.37425 3.42077 3.56117 3.96181 4.52352 4.57600 4.59439 4.63044 4.65945 4.68854 4.83485 4.90590 4.96255 5.05612 5.14824 5.36452
12.32040
0.0494 -0.2465 0.0536
0.2571
|XX|YY|ZZ|XY|XZ|YZ|
-62.4363 -70.2960 -74.2057 0.4004 -0.2484 0.4523
|XX|YY|ZZ|XY|XZ|YZ|
6.5430 -1.3166 -5.2264 0.4004 -0.2484 0.4523
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
58.7217 5.4908 0.7539 -1.4666 -2.3264 -9.3490 -0.5317 -3.1480 -0.6821 0.9865
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-2986.3851 -477.1049 -150.4152 -3.1146 -7.9627 -8.5561 3.7432 -3.8540 0.2041 -657.7311 -608.2611 -111.6174 -6.1569 2.8047 7.7541
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|
15.7290 65.1343 83.5640 148.5709 198.2193 238.3437 283.0982 350.4216 373.8421 398.4595 442.8609 461.7496 542.7492 562.0946 611.7330 627.2988 646.4810 753.8668 817.3535 868.4380 910.4088 930.7526 948.1252 983.5885 1028.1265 1054.1605 1076.6843 1109.3398 1140.2530 1160.3358 1162.5782 1164.6493 1187.4826 1191.3987 1216.5144 1266.2676 1282.3980 1312.4995 1340.9028 1375.5258 1391.4155 1411.2217 1447.3743 1459.8074 1472.4209 1510.5243 1520.1220 1552.2658 1562.8717 1564.2951 1624.8536 1625.4104 1628.0344 1640.7900 1652.2996 1832.8790 1870.9512 2547.5976 3110.2709 3179.8795 3181.2182 3188.0854 3199.8957 3209.9538 3216.4368 3239.6342 3255.0869 3275.2957 3277.7687 3325.3577 3351.7543 3387.5100
1.0210 3.6978 3.6330 2.4836 3.0861 2.3597 3.9241 3.6381 4.2543 3.3921 2.2230 2.6769 4.1157 4.3156 4.8254 2.8621 2.9999 1.6447 2.3824 3.2796 3.3708 2.1664 1.9068 1.6580 2.9952 1.5066 2.2950 1.2546 1.8219 2.5878 1.4021 1.4064 2.3328 2.0254 1.9414 1.2065 1.2458 1.7438 1.6419 1.2670 1.3674 1.4019 1.8975 1.3836 1.3974 1.5146 1.5870 1.6996 1.4130 1.3755 1.0415 1.0415 1.0858 1.1122 1.1070 7.7068 6.5770 11.9214 1.0813 1.0762 1.0671 1.0778 1.0732 1.0346 1.0862 1.1048 1.0955 1.1031 1.1032 1.0857 1.0986 1.0959
0.0001 0.0092 0.0149 0.0323 0.0714 0.0790 0.1853 0.2632 0.3503 0.3173 0.2569 0.3363 0.7143 0.8034 1.0639 0.6636 0.7387 0.5507 0.9377 1.4573 1.6461 1.1057 1.0099 0.9451 1.8654 0.9864 1.5675 0.9097 1.3957 2.0528 1.1165 1.1240 1.9381 1.6939 1.6928 1.1398 1.2071 1.7699 1.7393 1.4125 1.5598 1.6450 2.3420 1.7372 1.7850 2.0361 2.1606 2.4128 2.0334 1.9831 1.6201 1.6212 1.6956 1.7641 1.7807 15.2544 13.5645 45.5868 6.1630 6.4116 6.3629 6.4543 6.4745 6.2808 6.6207 6.8317 6.8388 6.9721 6.9830 7.0735 7.2714 7.4094
0.0009 0.7709 1.1730 0.9610 0.8917 1.5137 3.5835 1.0472 0.1613 1.9937 0.6869 0.0533 1.0321 0.4335 3.3436 8.3873 4.9377 18.2769 3.5978 0.9165 1.1759 2.6210 1.4020 17.5227 4.4592 4.6701 4.9698 0.5458 2.9920 1.7793 0.3698 0.7851 0.8720 0.1810 0.8129 2.1032 2.7570 5.7714 2.1843 7.7166 10.6742 2.3507 16.8784 31.8457 13.1716 1.3984 3.3789 0.6417 6.5802 9.6818 4.9274 5.0043 1.4789 0.5981 0.9019 1.4823 1.6686 0.4237 30.0024 13.3286 37.1724 25.4097 46.7492 46.5544 74.6416 54.1455 54.4406 19.8759 19.1012 13.7400 54.1919 13.6871
0.1137 0.8639 2.4815 0.7632 1.2894 0.4583 2.1692 8.8911 7.7790 7.6644 2.8525 3.1337 1.7331 6.6489 5.0872 15.5106 7.2306 8.9920 3.8873 2.3554 11.2176 7.6424 6.0353 12.4846 9.7268 1.0765 3.4812 1.8917 3.7117 0.9439 0.7629 0.2124 10.1455 7.1680 8.5833 7.8020 6.6378 11.7089 40.4782 16.6746 9.8329 4.7136 9.3073 1.6367 3.4183 4.5328 3.1806 2.0542 20.8008 27.7420 23.6760 23.5262 26.2831 14.4905 9.3536 232.1214 50.2971 782.4767 105.4825 91.3940 120.4785 36.7575 77.1008 277.8310 172.1511 61.7662 86.6806 126.0177 116.3529 93.3024 183.2732 93.4572
0.7500 0.7425 0.7436 0.7455 0.7185 0.7498 0.7130 0.6639 0.2951 0.7436 0.6222 0.7125 0.7468 0.6559 0.6479 0.7069 0.6815 0.6621 0.1837 0.7254 0.1006 0.6744 0.2999 0.7043 0.1652 0.5144 0.7438 0.7227 0.5549 0.3833 0.7379 0.7007 0.3521 0.5131 0.7229 0.6057 0.5981 0.3944 0.2631 0.7427 0.5891 0.4733 0.7234 0.7456 0.6689 0.4122 0.6393 0.5634 0.5103 0.4821 0.7465 0.7404 0.6272 0.7295 0.6697 0.3038 0.2015 0.3281 0.2056 0.4117 0.1676 0.5549 0.3760 0.0432 0.2275 0.7250 0.4530 0.7499 0.7487 0.6291 0.1818 0.3624
0.8571 0.8522 0.8530 0.8542 0.8362 0.8570 0.8325 0.7980 0.4558 0.8530 0.7671 0.8321 0.8550 0.7922 0.7863 0.8283 0.8106 0.7967 0.3103 0.8408 0.1828 0.8055 0.4614 0.8265 0.2835 0.6793 0.8531 0.8391 0.7138 0.5542 0.8492 0.8240 0.5208 0.6782 0.8392 0.7544 0.7485 0.5657 0.4166 0.8524 0.7415 0.6425 0.8395 0.8543 0.8016 0.5838 0.7800 0.7208 0.6757 0.6505 0.8549 0.8509 0.7709 0.8436 0.8022 0.4660 0.3354 0.4941 0.3410 0.5833 0.2871 0.7138 0.5465 0.0829 0.3706 0.8405 0.6235 0.8571 0.8563 0.7723 0.3076 0.5320
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
583.80860 4362.68917 4797.87672
0.99999 0.00356 -0.00050 -0.00357 0.99999 -0.00277 0.00049 0.00277 1.00000
1
0.14836 0.01985 0.01805
3.09132 0.41368 0.37615
22.63 93.71 120.23 213.76 285.19 342.92 407.32 504.18 537.88 573.29 637.18 664.35 780.90 808.73 880.15 902.54 930.14 1084.65 1175.99 1249.49 1309.88 1339.15 1364.14 1415.16 1479.24 1516.70 1549.11 1596.09 1640.57 1669.46 1672.69 1675.67 1708.52 1714.16 1750.29 1821.88 1845.08 1888.39 1929.26 1979.07 2001.94 2030.43 2082.45 2100.34 2118.49 2173.31 2187.12 2233.36 2248.62 2250.67 2337.80 2338.60 2342.38 2360.73 2377.29 2637.10 2691.88 3665.42 4474.99 4575.14 4577.06 4586.94 4603.94 4618.41 4627.74 4661.11 4683.34 4712.42 4715.98 4784.45 4822.43 4873.87
0.241589
0.252176
0.253120
0.203521
-462.241061
-462.230474
-462.229530
-462.279129
1.663559D-04
MUNgauss
RevisionA2.1
retrievium
06-Apr-2022
GDB_13 Smiles: CC#CC1=CC2C=CCCC2C1
RHF
6-31G(d)
(6D,10F)
C1
158.109551
|X|Y|Z|
19.072026 10.627881 49.833299
21.616617
9
|36.858105|
|12.975375|36.858105|
|7.166465|16.007545|36.858105|
|4.653532|7.255684|13.268922|36.858105|
|3.802185|5.311578|7.720159|14.341991|36.858105|
|2.991658|3.881557|5.109847|8.180756|12.602232|36.858105|
|2.500716|3.081733|3.788224|5.171898|7.192062|12.655697|36.858105|
|2.209630|2.657250|3.176869|4.141914|5.038991|7.781859|14.403799|36.858105|
|2.168348|2.597184|3.089509|3.999260|4.398454|6.481053|7.561352|12.554488|36.858105|
|2.469426|3.030862|3.702144|5.017716|5.110703|7.622042|6.495906|7.399397|12.329184|36.858105|
|3.011414|3.904077|5.119256|8.095642|8.100673|12.438620|7.656880|6.854643|7.668423|12.527909|36.858105|
|3.762755|5.196393|7.336871|12.473763|8.076360|7.941831|5.077917|4.456246|4.819242|7.102187|12.433878|36.858105|
|17.569744|9.023291|5.936717|4.153773|3.360522|2.756510|2.316074|2.085640|2.086719|2.395076|2.861856|3.608685|0.500000|
|17.566040|9.023454|5.944610|4.148692|3.536286|2.802062|2.405410|2.133510|2.075246|2.315037|2.808745|3.372130|0.301244|0.500000|
|17.566309|9.019212|5.941028|4.146048|3.539259|2.815193|2.372369|2.090628|2.036478|2.302274|2.759083|3.373093|0.301201|0.301269|0.500000|
|3.793787|5.105647|6.778105|8.923106|17.724276|8.280317|6.263997|4.419219|3.718867|4.049303|5.641904|5.606978|0.090648|0.100193|0.100462|0.500000|
|2.851229|3.629449|4.640174|6.836729|9.069090|17.406519|9.047403|6.521863|5.792850|7.062968|8.863526|6.954705|0.073492|0.073071|0.076175|0.191031|0.500000|
|2.426640|2.942873|3.535154|4.557848|6.456992|8.490610|17.677336|9.127567|5.450707|4.751874|5.515458|4.173202|0.061762|0.065572|0.064630|0.179272|0.193316|0.500000|
|1.995337|2.348636|2.738982|3.409178|4.071802|5.545112|9.171769|17.669189|8.622510|5.381768|4.966186|3.569827|0.052396|0.054040|0.052739|0.104561|0.136707|0.220549|0.500000|
|1.959679|2.304738|2.686542|3.356675|3.648868|5.078670|5.861751|8.913411|17.518761|8.765108|5.594137|3.976021|0.052689|0.052045|0.051641|0.088378|0.137517|0.128037|0.211792|0.500000|
|2.102406|2.490616|2.920399|3.667197|3.913042|5.226099|6.006170|8.975696|17.491968|8.799588|6.482678|4.377323|0.056531|0.056482|0.054396|0.093560|0.126211|0.129965|0.208089|0.305291|0.500000|
|2.395338|2.915533|3.524021|4.672449|4.782871|7.005829|5.815645|6.270797|8.759795|17.521238|8.861343|6.371938|0.064629|0.061711|0.063012|0.107409|0.215247|0.123292|0.133208|0.221724|0.174735|0.500000|
|2.392713|2.887775|3.442966|4.414402|4.223198|5.503223|4.833710|5.500962|8.793540|17.535377|8.762075|6.415498|0.065619|0.062384|0.061520|0.095547|0.143304|0.105476|0.122097|0.201025|0.224655|0.302977|0.500000|
|2.980073|3.816067|4.891356|7.140482|7.189924|9.027031|7.220528|6.769832|7.283122|8.981394|17.502342|9.028421|0.078571|0.079104|0.074685|0.148976|0.175497|0.150820|0.141414|0.144027|0.197333|0.174853|0.209227|0.500000|
|3.842594|5.154919|6.735389|8.706926|5.922409|5.684103|4.167940|3.852870|4.296064|6.023112|8.653561|17.565352|0.105960|0.096340|0.092956|0.125994|0.139393|0.097919|0.088619|0.099967|0.114936|0.145635|0.171093|0.221730|0.500000|
|3.581943|4.765138|6.279170|8.815020|6.475644|6.675280|4.459122|3.996334|4.394195|6.568675|8.689499|17.480726|0.097060|0.087250|0.091814|0.134688|0.191363|0.103813|0.090536|0.106015|0.108223|0.187841|0.167840|0.174443|0.301765|0.500000|
462.204943
-2345.026355
853.514657
-67.369209
-1096.675965
634.193316
-462.482649
2.000601
403800000000000B
4190D66FF8000000
41290F88E23B88EE
40DF597FFFFFFFFE
C000000000000000
415CB0EF7FFFFFFF