Version2.5 2022-07-03T03:45:13Z 10.1021/ja902302h Gaussian16 RevisionB.01 RPOIRIER 27-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=C1C=CC2=NC3CCC=C3N12 RHF 6-31G(d) (6D,7F) C=C1C=CC2=NC3CCC=C3N12 C1[X(C10H10N2)] 60 C1 200 C=C1C=CC2=NC3CCC=C3N12 C=c1ccc2=NC3C(=CCC3)n12 C=C1C=CC2=NC3CCC=C3N12 InChIKey=NMZRXQIIOAZQSB-UHFFFAOYSA-N InChI=1S/C10H10N2/c1-7-5-6-10-11-8-3-2-4-9(8)12(7)10/h4-6,8H,1-3H2 InChI=1/C10H10N2/c1-7-5-6-10-11-8-3-2-4-9(8)12(7)10/h4-6,8H,1-3H2 C=C1C=CC2=NC3CCC=C3N12 C01[X(C10H10N2)] 60 C1 200 C=C1C=CC2=NC3CCC=C3N12 C[C@@H]1CC[C@@H]2[N@]1[C@@H]1CCC[C@@H]1N2 C[C@@H]1CC[C@H]2N[C@H]3CCC[C@H]3N12 InChIKey=MEFQICIYERYGTB-RGOKHQFPSA-N InChI=1S/C10H18N2/c1-7-5-6-10-11-8-3-2-4-9(8)12(7)10/h7-11H,2-6H2,1H3/t7-,8+,9-,10+/m1/s1 InChI=1/C10H18N2/c1-7-5-6-10-11-8-3-2-4-9(8)12(7)10/h7-11H,2-6H2,1H3/t7-,8+,9-,10+/m1/s1 4.929469068078D+02 -2.491526471005D+03 670.6968807255 -493.3335293 1-A 1843.2121 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| -15.60132 -15.54149 -11.31314 -11.29429 -11.26639 -11.26552 -11.25593 -11.25200 -11.22939 -11.22479 -11.21854 -11.21639 -1.35329 -1.21069 -1.14132 -1.08904 -1.03824 -0.96177 -0.94659 -0.86627 -0.82339 -0.79171 -0.77433 -0.71761 -0.67268 -0.65861 -0.64538 -0.61086 -0.60950 -0.59131 -0.57383 -0.56176 -0.55019 -0.51363 -0.49647 -0.48681 -0.47429 -0.43974 -0.41979 -0.41000 -0.34229 -0.29004 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.08558 0.18109 0.24290 0.25203 0.25932 0.26485 0.27435 0.28132 0.29609 0.30375 0.31831 0.32593 0.33088 0.35909 0.37416 0.37882 0.39753 0.42551 0.44680 0.45834 0.46788 0.50444 0.52708 0.53896 0.57102 0.61884 0.64089 0.65889 0.71080 0.73141 0.74393 0.76007 0.76490 0.77628 0.78292 0.79351 0.81435 0.82752 0.85721 0.87276 0.87424 0.87756 0.89671 0.89951 0.91281 0.92331 0.96128 0.96602 0.97438 0.99877 1.02221 1.04910 1.05751 1.06404 1.09197 1.11328 1.12080 1.12233 1.13746 1.14727 1.15953 1.16819 1.17480 1.18930 1.19712 1.20523 1.23520 1.24242 1.24873 1.26957 1.31929 1.33922 1.35685 1.36862 1.38045 1.41972 1.47549 1.52934 1.53539 1.56703 1.58383 1.59863 1.67259 1.71970 1.73633 1.75287 1.78114 1.82102 1.84340 1.88431 1.92971 1.93634 1.95373 1.97051 2.01189 2.03754 2.04541 2.11907 2.12475 2.15759 2.17506 2.18543 2.21836 2.23276 2.27195 2.30088 2.30699 2.33403 2.37576 2.38534 2.39482 2.42179 2.44810 2.48163 2.48944 2.51303 2.53295 2.55314 2.57397 2.61657 2.66294 2.68802 2.72159 2.73556 2.75850 2.79291 2.81986 2.83275 2.85914 2.88311 2.92886 2.94219 2.98362 3.00903 3.02228 3.08019 3.09808 3.11724 3.15946 3.21466 3.29314 3.37992 3.43431 3.52189 3.61442 3.75859 4.50870 4.53919 4.57677 4.60027 4.62951 4.71284 4.73746 4.79097 4.93902 4.99548 5.03811 5.16525

10.22106 -1.6411 1.6934 -0.3908 2.3903 |XX|YY|ZZ|XY|XZ|YZ| -59.4914 -72.4045 -72.8228 2.4574 2.3034 -0.5120

|XX|YY|ZZ|XY|XZ|YZ| 8.7481 -4.1649 -4.5832 2.4574 2.3034 -0.5120

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19.868845 11 6 7 9 2

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