Version2.5 2022-11-16T03:31:54Z 10.1021/ja902302h Gaussian16 RevisionB.01 SBUNGAY 08-Nov-2022 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) GDB_13 Smiles: CC1=C2CC=CC(C)(C)C2=NN1 RHF 6-31G(d) (6D,7F) CC1=C2CC=CC(C)(C)C2=NN1 C1[X(C10H14N2)] 72 C1 208 CC1=C2CC=CC(C)(C)C2=NN1 Cc1[nH]nc2c1CC=CC2(C)C Cc1[nH]nc2c1CC=CC2(C)C InChIKey=VZIHAHCYTGLCQY-UHFFFAOYSA-N InChI=1S/C10H14N2/c1-7-8-5-4-6-10(2,3)9(8)12-11-7/h4,6H,5H2,1-3H3,(H,11,12) InChI=1/C10H14N2/c1-7-8-5-4-6-10(2,3)9(8)12-11-7/h4,6H,5H2,1-3H3,(H,11,12)/f/h11H CC1=C2CC=CC(C)(C)C2=NN1 C01[X(C10H14N2)] 72 C1 208 CC1=C2CC=CC(C)(C)C2=NN1 C[C@H]1NN[C@H]2[C@H]1CCCC2(C)C C[C@H]1NN[C@H]2[C@H]1CCCC2(C)C InChIKey=QOVHABMNXCVZNR-VGMNWLOBSA-N InChI=1S/C10H20N2/c1-7-8-5-4-6-10(2,3)9(8)12-11-7/h7-9,11-12H,4-6H2,1-3H3/t7-,8+,9+/m1/s1 InChI=1/C10H20N2/c1-7-8-5-4-6-10(2,3)9(8)12-11-7/h7-9,11-12H,4-6H2,1-3H3/t7-,8+,9+/m1/s1 4.953029324196D+02 -2.584716142068D+03 714.3624197756 -495.7026533 1-A 1999.5237 44 164 208 |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|A| -15.62332 -15.56486 -11.26679 -11.23928 -11.23451 -11.23360 -11.22838 -11.22019 -11.21593 -11.20486 -11.20102 -11.20101 -1.37279 -1.13746 -1.10220 -1.05044 -1.03089 -0.96243 -0.92516 -0.92232 -0.84394 -0.78841 -0.75402 -0.69773 -0.67642 -0.64020 -0.62867 -0.59610 -0.59109 -0.58209 -0.57243 -0.56566 -0.55034 -0.54509 -0.52713 -0.52706 -0.51345 -0.47679 -0.47615 -0.44752 -0.42174 -0.34877 -0.33356 -0.31668 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.17872 0.19816 0.22655 0.24483 0.25049 0.25667 0.27687 0.29016 0.29706 0.31813 0.32559 0.32870 0.33585 0.35238 0.35284 0.37719 0.38635 0.38886 0.39301 0.42803 0.43517 0.44936 0.45263 0.46683 0.49661 0.53786 0.59177 0.65477 0.67184 0.69234 0.69904 0.71389 0.73507 0.76990 0.77233 0.77840 0.78072 0.78765 0.83001 0.85656 0.86244 0.87915 0.88081 0.89588 0.89751 0.92012 0.94172 0.96000 0.98059 1.01702 1.02082 1.03068 1.04123 1.05884 1.06712 1.08613 1.09055 1.10534 1.13880 1.14445 1.15611 1.15931 1.16153 1.16562 1.17552 1.18505 1.19429 1.20113 1.20756 1.21184 1.21595 1.23020 1.25266 1.26436 1.28638 1.29011 1.29385 1.34231 1.40570 1.41162 1.43810 1.50097 1.51816 1.54307 1.59235 1.59654 1.64259 1.64640 1.66303 1.70187 1.73830 1.76847 1.78982 1.83642 1.87976 1.93793 1.94381 1.96136 2.01991 2.02931 2.07602 2.10496 2.10625 2.17795 2.18854 2.18974 2.20366 2.22650 2.23784 2.28855 2.30302 2.33327 2.34769 2.37605 2.41880 2.42152 2.44005 2.46478 2.47591 2.49698 2.51633 2.54354 2.55578 2.61769 2.63004 2.63133 2.63422 2.63880 2.68826 2.69402 2.72392 2.72508 2.77342 2.78887 2.83748 2.87718 2.89256 2.94045 2.97159 2.98332 3.01175 3.04609 3.11539 3.11982 3.15331 3.18432 3.22794 3.29803 3.43648 3.51822 3.62525 3.65193 4.30965 4.54484 4.59340 4.64067 4.64780 4.70689 4.75014 4.80696 4.83966 4.91280 5.10703 5.31404

13.48041 2.5044 0.9962 -0.0000 2.6953 |XX|YY|ZZ|XY|XZ|YZ| -60.8381 -71.6571 -75.6186 -3.3673 -0.0001 0.0002

|XX|YY|ZZ|XY|XZ|YZ| 8.5332 -2.2858 -6.2473 -3.3673 -0.0001 0.0002

|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| 32.6312 1.5599 0.0004 15.8459 -13.4422 -0.0004 4.7847 -2.3800 -0.0006 0.0005

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22.724558 9 6 7 7 2

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