Version2.5
2022-06-12T18:09:59Z
10.1021/ja902302h
Gaussian16
RevisionB.01
RPOIRIER
01-Jun-2022
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
GDB_13 Smiles: CC1CCC2(C)C(CN3CC3)N12
RHF
6-31G(d)
(6D,7F)
CC1CCC2(C)C(CN3CC3)N12
C1[X(C10H18N2)]
84
C1
216
CC1CCC2(C)C(CN3CC3)N12
CC1CCC2(N1C2CN1CC1)C
CC1CCC2(C)C(CN3CC3)N12
InChIKey=HNUQQFYYSPQCAW-UHFFFAOYSA-N
InChI=1S/C10H18N2/c1-8-3-4-10(2)9(12(8)10)7-11-5-6-11/h8-9H,3-7H2,1-2H3
InChI=1/C10H18N2/c1-8-3-4-10(2)9(12(8)10)7-11-5-6-11/h8-9H,3-7H2,1-2H3
CC1CCC2(C)C(CN3CC3)N12
C01[X(C10H18N2)]
84
C1
216
CC1CCC2(C)C(CN3CC3)N12
C[C@H]1CC[C@@]2([N@]1[C@@H]2CN1CC1)C
C[C@H]1CC[C@@]2(C)[C@@H](CN3CC3)N12
InChIKey=HNUQQFYYSPQCAW-MIZYBKAJSA-N
InChI=1S/C10H18N2/c1-8-3-4-10(2)9(12(8)10)7-11-5-6-11/h8-9H,3-7H2,1-2H3/t8-,9+,10-,12+/m0/s1
InChI=1/C10H18N2/c1-8-3-4-10(2)9(12(8)10)7-11-5-6-11/h8-9H,3-7H2,1-2H3/t8-,9+,10-,12+/m0/s1
4.976701699515D+02
-2.674771125882D+03
757.0800278157
-497.9624838
1-A
2329.8775
46
170
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|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|
0.22618 0.24073 0.24437 0.25663 0.27587 0.28098 0.28640 0.29462 0.30267 0.30965 0.31375 0.32213 0.33042 0.33652 0.34402 0.34634 0.35247 0.36115 0.37260 0.37683 0.38789 0.40014 0.40942 0.42810 0.43914 0.44483 0.47195 0.49523 0.50760 0.52417 0.54472 0.56847 0.67009 0.70328 0.71653 0.71876 0.73718 0.77298 0.78056 0.79067 0.81122 0.83159 0.84725 0.85424 0.85863 0.87986 0.88901 0.91211 0.92051 0.93335 0.94679 0.95605 0.97332 0.98414 1.00573 1.02209 1.05107 1.06275 1.08159 1.09082 1.11020 1.11274 1.11922 1.12569 1.13177 1.13860 1.16006 1.17237 1.17830 1.18559 1.18679 1.18809 1.20557 1.21475 1.22058 1.23303 1.23362 1.23733 1.24950 1.26786 1.29597 1.31097 1.31377 1.31944 1.33361 1.38355 1.43710 1.46236 1.50943 1.56198 1.56801 1.60679 1.66657 1.70187 1.73218 1.76930 1.81018 1.82980 1.88237 1.89476 1.96723 1.98625 2.03135 2.04628 2.05511 2.10580 2.11521 2.12523 2.12969 2.14849 2.19199 2.22080 2.23844 2.24857 2.27112 2.29772 2.30430 2.32561 2.34647 2.35402 2.36675 2.41186 2.44331 2.44875 2.49293 2.50058 2.52184 2.52766 2.53806 2.55870 2.58083 2.59245 2.61267 2.64838 2.66351 2.70396 2.72835 2.74963 2.75827 2.78764 2.83829 2.85532 2.85660 2.89383 2.90293 2.93655 2.96980 3.00011 3.02485 3.09171 3.11782 3.17073 3.17686 3.21222 3.21960 3.31358 3.31740 3.38361 4.44094 4.54749 4.64597 4.65153 4.67333 4.75858 4.78650 4.81040 4.88135 4.99954 5.07793 5.14305
15.55281
-0.8910 1.1581 0.7224
1.6301
|XX|YY|ZZ|XY|XZ|YZ|
-70.9742 -73.9598 -77.5981 -1.2122 4.6151 0.5448
|XX|YY|ZZ|XY|XZ|YZ|
3.2032 0.2176 -3.4207 -1.2122 4.6151 0.5448
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-12.3162 -0.7514 1.9555 -2.2636 3.8744 4.3230 -8.4919 0.9069 -0.4870 -4.4402
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-1843.9655 -875.2876 -413.6227 9.9018 -4.5822 -4.2463 2.5580 5.3898 -0.4860 -448.9981 -382.0128 -210.8428 4.5945 1.2200 1.2649
0
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166.14700
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|
45.8396 87.6868 101.3316 147.6589 196.2723 209.5982 217.9583 250.6956 275.9392 311.6906 373.1721 407.8103 432.9761 455.2428 551.1013 593.1765 637.7300 709.3473 785.0528 844.6073 853.4575 886.3591 908.2594 928.4765 976.7713 1009.2789 1030.6698 1043.3176 1063.0899 1096.8591 1119.9963 1122.8289 1153.4097 1170.9387 1206.4665 1219.7739 1231.4335 1247.6237 1256.2743 1259.2206 1288.1993 1302.5959 1318.2436 1335.5522 1371.5191 1384.9082 1411.4797 1442.5273 1450.5113 1482.6704 1490.9212 1498.9348 1524.3080 1535.8370 1565.6376 1567.8744 1630.0592 1633.5957 1637.0477 1638.9112 1640.7218 1644.1422 1653.0066 1657.6714 1675.5313 1685.8746 3135.7964 3198.1802 3202.8093 3209.1199 3218.0519 3235.7134 3251.1609 3254.3240 3267.6747 3271.3773 3282.1136 3283.0929 3283.7950 3292.1625 3294.8401 3335.3314 3367.5724 3382.4577
2.9640 3.1047 2.9778 2.6559 1.8847 2.0254 1.2797 1.1802 2.3890 2.5130 2.6165 2.5829 2.4531 2.3651 2.6395 3.5840 4.0817 2.7735 2.5765 3.4896 1.5615 2.0444 1.6181 2.3876 2.2543 2.8410 2.6294 1.3332 1.9388 1.7339 2.0142 1.2535 1.4054 1.6137 1.9311 2.3669 2.0902 1.6022 1.3298 1.5563 1.6216 2.0759 1.7957 1.6789 1.2491 2.0149 1.2787 1.4485 2.6751 1.6383 1.4821 1.2960 1.4203 1.4609 1.3116 1.3383 1.3335 1.1140 1.0817 1.0540 1.1170 1.0525 1.4827 1.1493 1.1126 1.2745 1.0755 1.0397 1.0788 1.0442 1.0635 1.0648 1.1016 1.1032 1.1017 1.1041 1.0968 1.0557 1.1024 1.0694 1.0799 1.0867 1.1179 1.1172
0.0037 0.0141 0.0180 0.0341 0.0428 0.0524 0.0358 0.0437 0.1072 0.1438 0.2147 0.2531 0.2710 0.2888 0.4723 0.7430 0.9781 0.8222 0.9356 1.4667 0.6701 0.9463 0.7865 1.2127 1.2672 1.7050 1.6457 0.8550 1.2910 1.2291 1.4886 0.9311 1.1016 1.3036 1.6561 2.0749 1.8675 1.4694 1.2365 1.4539 1.5855 2.0752 1.8386 1.7644 1.3844 2.2769 1.5010 1.7759 3.3162 2.1220 1.9411 1.7156 1.9443 2.0303 1.8942 1.9384 2.0876 1.7516 1.7080 1.6681 1.7716 1.6762 2.3870 1.8607 1.8404 2.1342 6.2312 6.2654 6.5204 6.3360 6.4889 6.5681 6.8605 6.8838 6.9310 6.9621 6.9610 6.7044 7.0040 6.8288 6.9075 7.1224 7.4693 7.5306
1.5721 1.7069 0.5255 0.6256 0.3625 0.3054 0.1102 0.0579 0.1389 0.2313 1.1193 0.8935 1.2498 1.7150 2.5282 6.2041 4.1350 2.3036 5.3360 10.2630 11.3327 2.2578 6.4641 21.7793 1.9516 2.8490 2.8871 0.0514 2.3456 5.7292 45.8505 0.2435 0.4434 13.8566 20.6189 4.3482 1.5470 4.1692 0.4109 12.6110 7.4492 12.0758 6.5061 24.9894 0.9894 21.4606 11.7740 0.6258 62.7436 5.7302 15.4889 17.1675 10.4728 23.2277 7.4487 2.8988 4.8745 2.7049 1.3298 0.6259 4.0771 1.5209 3.2405 5.8711 4.7621 9.1812 59.3456 27.0432 33.6253 27.4271 53.3102 34.5518 15.8336 27.5751 18.8808 106.6482 28.1340 15.3718 71.0983 10.5368 55.0669 35.8438 2.9904 49.3597
0.1758 0.6214 0.5463 0.4704 0.3282 0.3697 0.3389 0.0808 0.4695 0.7054 1.5366 0.7841 1.6336 3.2738 0.7352 6.1484 4.7198 4.6342 5.1959 18.4476 9.7913 5.2307 2.9845 12.9784 4.1842 14.1845 7.7846 2.2173 6.0713 5.0112 10.3690 1.7697 6.8856 6.5277 2.9560 5.5846 1.3395 7.2024 0.4882 1.2904 3.3067 5.4450 11.6117 2.3335 8.4901 1.1350 4.5474 1.9472 15.1974 2.4845 8.7448 3.6565 6.6438 1.3092 1.0278 2.1022 17.6837 9.5127 7.7322 16.0459 11.2321 11.2612 8.8117 6.8869 8.2947 4.4734 52.4307 68.7749 70.3407 142.7998 52.0687 161.3995 57.7423 80.6263 51.3653 103.6982 43.3189 15.2785 43.5215 75.1194 184.0364 27.2260 88.3580 61.7885
0.7130 0.7499 0.7093 0.4428 0.4870 0.2979 0.3441 0.6939 0.5061 0.7219 0.2562 0.2590 0.2152 0.5833 0.6109 0.1315 0.6372 0.7082 0.5623 0.0578 0.7020 0.5730 0.5376 0.6148 0.7252 0.7485 0.5802 0.6624 0.5726 0.5512 0.5214 0.5166 0.5487 0.5667 0.7159 0.5446 0.7472 0.5852 0.7479 0.7146 0.5502 0.6231 0.1810 0.7395 0.7475 0.7398 0.7464 0.7450 0.1868 0.2328 0.6219 0.5824 0.5517 0.1986 0.3267 0.7489 0.7007 0.7340 0.7468 0.7094 0.6718 0.7033 0.6778 0.7458 0.7108 0.6523 0.2329 0.0128 0.6464 0.0472 0.3993 0.0679 0.3684 0.7182 0.7485 0.7297 0.7264 0.6324 0.6359 0.2981 0.0884 0.2132 0.7489 0.4576
0.8325 0.8571 0.8300 0.6138 0.6550 0.4590 0.5120 0.8193 0.6721 0.8385 0.4079 0.4114 0.3541 0.7368 0.7585 0.2325 0.7784 0.8292 0.7198 0.1093 0.8249 0.7285 0.6993 0.7615 0.8407 0.8562 0.7344 0.7969 0.7282 0.7107 0.6854 0.6812 0.7086 0.7234 0.8344 0.7052 0.8553 0.7383 0.8558 0.8335 0.7098 0.7678 0.3065 0.8502 0.8555 0.8505 0.8548 0.8539 0.3148 0.3777 0.7668 0.7361 0.7111 0.3315 0.4925 0.8564 0.8240 0.8466 0.8550 0.8300 0.8037 0.8258 0.8080 0.8544 0.8310 0.7896 0.3778 0.0253 0.7853 0.0902 0.5707 0.1271 0.5384 0.8360 0.8561 0.8437 0.8415 0.7748 0.7774 0.4593 0.1624 0.3515 0.8564 0.6279
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 7 6 6 7 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 14.00307 12.00000 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
1312.26758 2749.19920 3278.42600
0.99996 0.00154 0.00870 -0.00155 1.00000 0.00086 -0.00870 -0.00088 0.99996
1
0.06600 0.03151 0.02642
1.37528 0.65646 0.55049
65.95 126.16 145.79 212.45 282.39 301.57 313.59 360.70 397.01 448.45 536.91 586.75 622.96 654.99 792.91 853.45 917.55 1020.59 1129.52 1215.20 1227.93 1275.27 1306.78 1335.87 1405.36 1452.13 1482.90 1501.10 1529.55 1578.14 1611.42 1615.50 1659.50 1684.72 1735.84 1754.98 1771.76 1795.05 1807.50 1811.74 1853.43 1874.14 1896.66 1921.56 1973.31 1992.57 2030.80 2075.48 2086.96 2133.23 2145.10 2156.63 2193.14 2209.73 2252.60 2255.82 2345.29 2350.38 2355.35 2358.03 2360.63 2365.55 2378.31 2385.02 2410.72 2425.60 4511.71 4601.47 4608.13 4617.21 4630.06 4655.47 4677.70 4682.25 4701.46 4706.78 4722.23 4723.64 4724.65 4736.69 4740.54 4798.80 4845.19 4866.60
0.290815
0.302269
0.303213
0.253197
-497.671668
-497.660215
-497.659271
-497.709287
1.677545D-04
MUNgauss
RevisionA2.1
retrievium
12-Jun-2022
GDB_13 Smiles: CC1CCC2(C)C(CN3CC3)N12
RHF
6-31G(d)
(6D,10F)
C1
166.146999
|X|Y|Z|
25.013007 17.422912 37.425436
25.360113
10
|36.858105|
|12.507566|36.858105|
|7.344559|12.321119|36.858105|
|5.049047|7.797305|12.356202|36.858105|
|5.204098|8.016266|7.786261|12.455677|36.858105|
|3.828179|5.238858|5.049593|7.347970|12.613149|36.858105|
|5.828658|7.482054|6.435791|7.413085|12.920903|7.339112|36.858105|
|5.541023|5.995885|5.942520|6.130704|7.154061|4.869387|12.573965|36.858105|
|3.898434|4.238196|4.453165|5.061343|5.698920|4.489614|7.900856|13.118203|53.358707|
|3.330488|3.391576|3.549645|3.775042|4.006133|3.355766|5.123640|7.722794|18.016754|36.858105|
|3.307874|3.445497|3.419231|3.767831|4.389808|3.818681|5.941073|7.703040|17.994732|12.910364|36.858105|
|7.633997|13.018343|7.820492|7.825387|13.105878|7.480233|13.060358|7.122391|6.804555|3.750640|4.102282|53.358707|
|17.539342|8.835595|6.651447|4.448635|4.260870|3.292327|4.474694|4.416603|4.519596|2.933380|2.846809|7.577126|0.500000|
|17.568522|8.839041|5.411476|4.210208|4.649870|3.639885|5.311346|4.811732|4.809196|3.063976|3.146486|9.551856|0.301034|0.500000|
|17.563369|8.757224|6.651399|4.833016|4.969754|3.627895|6.131441|6.766831|6.122397|3.909941|3.767396|9.138010|0.301839|0.301252|0.500000|
|8.991806|17.541059|8.881997|6.485775|6.590002|4.978474|5.643301|4.518472|4.724127|2.857616|2.932859|12.813204|0.216668|0.215475|0.174002|0.500000|
|6.101471|8.726302|17.562984|8.699761|5.783737|4.308589|4.760461|4.451033|4.877608|2.990079|2.869781|7.892831|0.173972|0.131149|0.148014|0.228346|0.500000|
|7.126574|8.699955|17.583697|8.702527|6.171654|4.212240|5.957676|6.545930|6.564147|3.957814|3.609735|8.498129|0.185047|0.142319|0.206603|0.176537|0.305063|0.500000|
|4.242638|6.258801|8.757741|17.549520|8.895810|7.210114|5.497263|4.567184|5.469963|3.151382|3.176222|8.394655|0.108437|0.101974|0.109487|0.166379|0.225458|0.176912|0.500000|
|4.279447|5.746367|8.653439|17.562648|8.728663|6.095379|6.541148|6.295404|7.804705|4.238880|4.058057|7.990573|0.106969|0.100281|0.120664|0.133948|0.186899|0.222117|0.303260|0.500000|
|3.284219|4.265267|4.423930|6.590891|8.865263|17.533825|6.101028|4.550842|6.234511|3.435718|3.899871|7.540360|0.080216|0.086003|0.088952|0.111333|0.106928|0.107241|0.183744|0.172511|0.500000|
|3.653753|4.706093|4.222529|5.421460|8.864852|17.582114|7.005900|4.600221|5.822434|3.264616|3.880594|9.514645|0.086435|0.100556|0.096647|0.125330|0.101179|0.101351|0.143966|0.130679|0.300696|0.500000|
|3.638213|5.021906|4.861388|6.706491|8.857617|17.534020|5.535114|3.988783|4.953964|2.854783|3.147321|8.726928|0.089427|0.096594|0.092864|0.143634|0.122396|0.109498|0.212233|0.149217|0.300821|0.301347|0.500000|
|4.765684|5.594216|4.751653|5.431299|8.802131|6.982892|17.652976|8.902396|9.789939|4.934419|6.460157|12.417460|0.104752|0.130185|0.138244|0.128801|0.105285|0.123948|0.123343|0.138733|0.164561|0.217451|0.144161|0.500000|
|5.924770|6.416752|7.363071|6.896512|6.619852|4.445914|8.752211|17.671665|12.653732|6.680299|5.765309|8.785925|0.136293|0.132680|0.205877|0.131222|0.147451|0.261861|0.137751|0.205528|0.116611|0.111798|0.105706|0.173115|0.500000|
|5.792876|5.454844|4.969188|4.721658|5.459052|4.036287|8.904531|17.432673|12.271769|7.258279|7.290096|8.413752|0.126516|0.145713|0.213511|0.116855|0.108538|0.153276|0.103833|0.130365|0.103637|0.110836|0.095081|0.213214|0.302796|0.500000|
|2.889465|2.978573|3.210656|3.467688|3.538877|3.064830|4.195540|5.709346|12.114465|17.705457|8.557929|4.392516|0.072455|0.073781|0.091937|0.071185|0.076986|0.099153|0.082409|0.111098|0.089454|0.081849|0.073533|0.112016|0.149981|0.145261|0.500000|
|3.502903|3.389362|3.486267|3.498458|3.656586|3.024430|4.708347|7.247185|11.973010|17.659608|8.689707|4.920606|0.086185|0.089441|0.118295|0.078989|0.082113|0.110661|0.081415|0.106119|0.083850|0.082183|0.072955|0.124310|0.183806|0.220503|0.291891|0.500000|
|3.459526|3.481011|3.286399|3.488919|4.175045|3.639367|5.894628|7.220968|11.963372|8.691735|17.658795|5.700991|0.081605|0.094057|0.110179|0.082529|0.076911|0.095510|0.082348|0.100105|0.099440|0.106225|0.084292|0.190259|0.147073|0.222506|0.170460|0.214444|0.500000|
|2.863688|3.042622|3.045936|3.457602|4.025949|3.747570|5.012944|5.694977|12.101060|8.558329|17.707197|4.947464|0.069552|0.076417|0.087802|0.073853|0.072474|0.087403|0.083412|0.103975|0.110350|0.107024|0.085811|0.156112|0.127188|0.145835|0.205622|0.170452|0.291855|0.500000|
497.670262
-2674.771446
993.795262
-71.736646
-1255.042567
757.080082
-497.962485
2.000587
4074FFFFFFFFFFF8
41811B8A9FFFFFFB
4117CD466F4DE9B6
410CCBA7FFFFFFFF
C0447FFFFFFFFFFF
418CD4B517FFFFFF