Version2.5 2022-09-08T06:25:56Z 10.1021/ja902302h Gaussian16 RevisionB.01 SBUNGAY 02-Jun-2022 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) GDB_13 Smiles: C=C1C2CC2(C#C)C2C=NNC12 RHF 6-31G(d) (6D,7F) C=C1C2CC2(C#C)C2C=NNC12 C1[X(C10H10N2)] 60 C1 200 C=C1C2CC2(C#C)C2C=NNC12 C#CC12CC1C(=C)C1C2C=NN1 C=C1C2NN=CC2C3(CC13)C#C InChIKey=CXCVMCLIKSWLFX-UHFFFAOYSA-N InChI=1S/C10H10N2/c1-3-10-4-7(10)6(2)9-8(10)5-11-12-9/h1,5,7-9,12H,2,4H2 InChI=1/C10H10N2/c1-3-10-4-7(10)6(2)9-8(10)5-11-12-9/h1,5,7-9,12H,2,4H2 C=C1C2CC2(C#C)C2C=NNC12 C01[X(C10H10N2)] 60 C1 200 C=C1C2CC2(C#C)C2C=NNC12 CC[C@@]12C[C@H]2[C@@H]([C@H]2[C@@H]1CNN2)C CC[C@]12C[C@H]1[C@H](C)[C@@H]3NNC[C@H]23 InChIKey=FQTHTSRYJLSGSS-WYCDGMCDSA-N InChI=1S/C10H18N2/c1-3-10-4-7(10)6(2)9-8(10)5-11-12-9/h6-9,11-12H,3-5H2,1-2H3/t6-,7-,8-,9-,10-/m0/s1 InChI=1/C10H18N2/c1-3-10-4-7(10)6(2)9-8(10)5-11-12-9/h6-9,11-12H,3-5H2,1-2H3/t6-,7-,8-,9-,10-/m0/s1 4.928128185443D+02 -2.487580565133D+03 668.7562392246 -493.2375163 1-A 1744.2485 42 158 200 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -15.59235 -15.58145 -11.27307 -11.27035 -11.25608 -11.25169 -11.25161 -11.24879 -11.24620 -11.23728 -11.22661 -11.22493 -1.33983 -1.21034 -1.11040 -1.05612 -1.03739 -1.02109 -0.89743 -0.86066 -0.81508 -0.78966 -0.75774 -0.72704 -0.69438 -0.68604 -0.63907 -0.63659 -0.61499 -0.58311 -0.56584 -0.55003 -0.53401 -0.51074 -0.48213 -0.47680 -0.46674 -0.43028 -0.39960 -0.37013 -0.34490 -0.34128 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.15626 0.17578 0.20831 0.22690 0.23764 0.24878 0.25611 0.27086 0.28365 0.30215 0.30674 0.31677 0.32383 0.33833 0.35798 0.36848 0.37420 0.41317 0.42154 0.44673 0.47516 0.50173 0.51170 0.53089 0.55563 0.58909 0.60529 0.63630 0.66054 0.72121 0.73271 0.75031 0.76865 0.78007 0.79905 0.81176 0.84449 0.84840 0.86026 0.87411 0.88121 0.88957 0.90191 0.91010 0.92019 0.93013 0.94663 0.95330 0.97559 0.98040 0.99400 1.00449 1.02473 1.07219 1.09614 1.10821 1.10847 1.12084 1.13413 1.14664 1.15522 1.16450 1.17734 1.18229 1.20493 1.21088 1.21934 1.22041 1.24158 1.24725 1.26479 1.29465 1.36860 1.38949 1.44500 1.46880 1.49675 1.54603 1.57707 1.58847 1.64367 1.66749 1.71510 1.74536 1.75474 1.79081 1.82185 1.82595 1.83667 1.86660 1.89813 1.94123 1.95745 2.00177 2.00937 2.03749 2.06146 2.08121 2.11012 2.13079 2.13770 2.17884 2.21605 2.25384 2.26822 2.28661 2.29485 2.30115 2.33217 2.38004 2.39185 2.43220 2.44574 2.47020 2.51438 2.51903 2.53955 2.58363 2.60467 2.65997 2.66317 2.70206 2.72926 2.74717 2.77932 2.78550 2.82345 2.83593 2.87574 2.89412 2.92659 2.95187 2.96324 3.00706 3.02364 3.07571 3.08285 3.11716 3.15549 3.22477 3.28681 3.33605 3.36859 3.37904 3.45354 3.83378 4.22109 4.45356 4.57094 4.58597 4.65379 4.72877 4.77960 4.81438 4.88024 5.05013 5.14578 5.34929

13.53864 1.4284 -2.3571 0.4813 2.7979 |XX|YY|ZZ|XY|XZ|YZ| -66.1767 -73.5968 -69.4669 7.0927 -0.8498 0.9807

|XX|YY|ZZ|XY|XZ|YZ| 3.5701 -3.8500 0.2799 7.0927 -0.8498 0.9807

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21.947425 9 6 7 7 2

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