Version2.5 2022-09-07T23:05:14Z 10.1021/ja902302h Gaussian16 RevisionB.01 SBUNGAY 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: CC1N2C(=N)C(C)C3NN=CC123 RHF 6-31G(d) (6D,7F) CC1N2C(=N)C(C)C3NN=CC123 C1[X(C8H12N4)] 66 C1 204 CC1N2C(=N)C(C)C3NN=CC123 CC1C(=N)N2C3(C1NN=C3)C2C CC1C2NN=CC23C(C)N3C1=N InChIKey=HNDBMYNSKZUYDV-UHFFFAOYSA-N InChI=1S/C8H12N4/c1-4-6-8(3-10-11-6)5(2)12(8)7(4)9/h3-6,9,11H,1-2H3 InChI=1/C8H12N4/c1-4-6-8(3-10-11-6)5(2)12(8)7(4)9/h3-6,9,11H,1-2H3 CC1N2C(=N)C(C)C3NN=CC123 C01[X(C8H12N4)] 66 C1 204 CC1N2C(=N)C(C)C3NN=CC123 C[C@@H]1[C@@H](N)[N@]2[C@@]3([C@H]1NNC3)[C@H]2C C[C@@H]1[C@@H](N)N2[C@H](C)[C@@]23CNN[C@@H]13 InChIKey=JBYWTDJFFFVJOX-HPCZPMHNSA-N InChI=1S/C8H16N4/c1-4-6-8(3-10-11-6)5(2)12(8)7(4)9/h4-7,10-11H,3,9H2,1-2H3/t4-,5+,6-,7-,8+,12-/m0/s1 InChI=1/C8H16N4/c1-4-6-8(3-10-11-6)5(2)12(8)7(4)9/h4-7,10-11H,3,9H2,1-2H3/t4-,5+,6-,7-,8+,12-/m0/s1 5.271381043091D+02 -2.708121823774D+03 738.2857576652 -527.6235914 1-A 1753.5209 44 160 204 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -15.60454 -15.59235 -15.57268 -15.53951 -11.30928 -11.28497 -11.27956 -11.27892 -11.26742 -11.24875 -11.23537 -11.23456 -1.35904 -1.31964 -1.20890 -1.12592 -1.06687 -1.01838 -0.98959 -0.94196 -0.83943 -0.80661 -0.78943 -0.74267 -0.73422 -0.66554 -0.64973 -0.63931 -0.63128 -0.60879 -0.60069 -0.58529 -0.55315 -0.54728 -0.53523 -0.52477 -0.50161 -0.49244 -0.47155 -0.45538 -0.44026 -0.40910 -0.37271 -0.34277 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.16081 0.17629 0.20941 0.23186 0.24574 0.25393 0.27917 0.28265 0.29232 0.30325 0.30466 0.31140 0.32352 0.33238 0.34897 0.36992 0.38374 0.39573 0.42002 0.42323 0.45550 0.47786 0.49092 0.51200 0.54260 0.57906 0.61261 0.62076 0.71951 0.72562 0.73448 0.75092 0.75614 0.76969 0.78799 0.79354 0.81393 0.84072 0.86358 0.88093 0.88846 0.89916 0.93219 0.93709 0.95055 0.95686 0.99083 0.99523 1.01079 1.01749 1.02726 1.03257 1.05031 1.07056 1.08578 1.10529 1.10736 1.12028 1.13132 1.13898 1.15474 1.16536 1.16896 1.17009 1.18426 1.19566 1.21099 1.21539 1.22368 1.22885 1.24516 1.27984 1.30533 1.31746 1.35301 1.37136 1.41422 1.43113 1.47295 1.48409 1.53289 1.57231 1.64159 1.66909 1.74830 1.75413 1.75818 1.79479 1.82314 1.83648 1.90304 1.91749 1.94811 1.97075 1.98891 2.01129 2.04271 2.06624 2.07715 2.10900 2.14425 2.17598 2.18181 2.20896 2.23938 2.27277 2.28182 2.30729 2.32140 2.35854 2.37773 2.39908 2.42989 2.45099 2.46782 2.52243 2.55615 2.59332 2.61548 2.62859 2.63561 2.64610 2.65501 2.68293 2.69577 2.72565 2.74280 2.76482 2.82567 2.83862 2.84870 2.85967 2.93461 2.94916 2.96289 2.99968 3.02214 3.07823 3.08940 3.10412 3.15137 3.18009 3.22166 3.26785 3.36346 3.40128 3.43880 3.45867 4.20710 4.37191 4.47182 4.51339 4.61157 4.64274 4.73442 4.81097 4.84823 4.93087 5.12274 5.21199

13.70300 0.0525 -0.6163 3.9558 4.0039 |XX|YY|ZZ|XY|XZ|YZ| -82.0412 -65.7490 -73.2028 -8.0885 1.5101 0.8234

|XX|YY|ZZ|XY|XZ|YZ| -8.3768 7.9153 0.4615 -8.0885 1.5101 0.8234

|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| 14.8449 7.6326 10.8741 -1.5587 -6.6833 16.7538 -11.3199 -7.7353 5.7025 16.5190

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22.705299 9 6 7 6 3

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