Version2.5 2022-11-22T22:22:59Z 10.1021/ja902302h Gaussian16 RevisionB.01 DOC1ROB 07-Nov-2022 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) GDB_13 Smiles: CC1C=CN=CNC(C#C)C1=C RHF 6-31G(d) (6D,7F) CC1C=CN=CNC(C#C)C1=C C1[X(C10H12N2)] 66 C1 204 CC1C=CN=CNC(C#C)C1=C C#CC1NC=NC=CC(C1=C)C CC1C=CN=CNC(C#C)C1=C InChIKey=BDZPHLGGAKOWLS-UHFFFAOYSA-N InChI=1S/C10H12N2/c1-4-10-9(3)8(2)5-6-11-7-12-10/h1,5-8,10H,3H2,2H3,(H,11,12) InChI=1/C10H12N2/c1-4-10-9(3)8(2)5-6-11-7-12-10/h1,5-8,10H,3H2,2H3,(H,11,12)/f/h12H CC1C=CN=CNC(C#C)C1=C C01[X(C10H12N2)] 66 C1 204 CC1C=CN=CNC(C#C)C1=C CC[C@@H]1NCNCC[C@@H]([C@H]1C)C CC[C@@H]1NCNCC[C@H](C)[C@H]1C InChIKey=HSXMQUGCCONGBC-AEJSXWLSSA-N InChI=1S/C10H22N2/c1-4-10-9(3)8(2)5-6-11-7-12-10/h8-12H,4-7H2,1-3H3/t8-,9+,10-/m0/s1 InChI=1/C10H22N2/c1-4-10-9(3)8(2)5-6-11-7-12-10/h8-12H,4-7H2,1-3H3/t8-,9+,10-/m0/s1 4.939343060519D+02 -2.499027008914D+03 673.1210987344 -494.4217152 1-A 1940.2580 43 161 204 |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| -15.58493 -15.53746 -11.31459 -11.30163 -11.25236 -11.24445 -11.24063 -11.24063 -11.23327 -11.22060 -11.21363 -11.21314 -1.28559 -1.19643 -1.12227 -1.05330 -1.02595 -0.99312 -0.94339 -0.89290 -0.82030 -0.77521 -0.74842 -0.71784 -0.70297 -0.67123 -0.65230 -0.62446 -0.61178 -0.60950 -0.57482 -0.57161 -0.53767 -0.52195 -0.50107 -0.48135 -0.47551 -0.44683 -0.40320 -0.40085 -0.36686 -0.35788 -0.31257 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.15078 0.17537 0.20793 0.21486 0.23296 0.24123 0.26026 0.26580 0.27895 0.28790 0.30352 0.31691 0.32319 0.32945 0.33271 0.35653 0.36773 0.39019 0.41936 0.43368 0.46095 0.47164 0.49151 0.52146 0.52489 0.55139 0.59941 0.61996 0.65912 0.68113 0.70230 0.72378 0.73210 0.74974 0.76350 0.78175 0.79987 0.81462 0.83942 0.85070 0.87682 0.88005 0.89817 0.90263 0.90929 0.92479 0.93771 0.95485 0.97737 0.98645 0.99905 1.02929 1.03191 1.05755 1.07458 1.09603 1.11143 1.12456 1.13398 1.14379 1.15185 1.15470 1.16681 1.17869 1.18673 1.19570 1.20740 1.21602 1.22589 1.25015 1.26116 1.28058 1.30820 1.30948 1.34495 1.37356 1.40403 1.42415 1.45513 1.46809 1.50550 1.53892 1.56185 1.58754 1.61657 1.67259 1.71459 1.75424 1.77618 1.80216 1.82635 1.84696 1.84855 1.87916 1.90864 1.93316 1.94343 1.98215 2.00565 2.02726 2.05175 2.10057 2.12858 2.15823 2.17652 2.19416 2.20186 2.22713 2.25732 2.27912 2.29466 2.30854 2.32928 2.34833 2.37792 2.41726 2.43812 2.45763 2.48466 2.51726 2.53348 2.57518 2.58294 2.60594 2.64698 2.68481 2.69404 2.70854 2.76707 2.78224 2.81610 2.84285 2.86785 2.89233 2.93464 2.96487 2.97015 3.02221 3.04754 3.09483 3.11504 3.21019 3.22385 3.26078 3.34607 3.41302 3.44107 3.68561 3.81474 4.35550 4.47500 4.57968 4.60047 4.63618 4.69062 4.72889 4.77215 4.89281 4.93608 5.10146 5.22796

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|XX|YY|ZZ|XY|XZ|YZ| 3.1012 -3.3851 0.2839 3.9157 -5.2670 -0.8601

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23.556766 8 6 7 6 2

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