Supplementary data for Phys. Chem. Chem. Phys. This journal is (c) The Owner Societies 2007 Control of the site and potential of reduction and oxidation processes in pi-expanded quinoxalinoporphyrins =========================================================================================================== Paul J Sintic, Wenbo E, Zhongping Ou, Jianguo Shao, James A. McDonald, Zheng-Li Cai, Karl M. Kadish, Maxwell J Crossley and Jeffrey R. Reimers Supporting Information ====================== B3LYP/6-31G* optimized coordinates (in Angstroms) obtained using dielectric solvation appropriate for CH2CL2 solution Index ===== 1 [PQ(5NH2)]2H (4) charge= 0 spin= 1 2 [PQ(5NH2)]Cu (4) charge= 0 spin= 2 3 [PQ(5NH2)]Zn (4) charge= 0 spin= 1 4 [PQ(OCH3)2]H2 (5) charge= 0 spin= 1 5 [PQ(OCH3)2]Cu (5) charge= 0 spin= 2 6 [PQ(OCH3)2]Zn (5) charge= 0 spin= 1 7 (PQ)2H (6) charge= 0 spin= 1 8 (PQ)2H (6) charge= -1 spin= 2 9 (PQ)Cu (6) charge= 0 spin= 2 10 (PQ)Zn (6) charge= 0 spin= 1 11 (PQBr)2H (7) charge= 0 spin= 1 12 (PQBr)Cu (7) charge= 0 spin= 2 13 (PQBr)Zn (7) charge= 0 spin= 1 14 (PQCl2)2H (8) charge= 0 spin= 1 15 (PQCl2)Cu (8) charge= 0 spin= 2 16 (PQCl2)Zn (8) charge= 0 spin= 1 17 [PQ(5NO2)]2H (9) charge= 0 spin= 1 planar 18 [PQ(5NO2)]2H (9) charge= -1 spin= 2 planar 19 [PQ(5NO2)]2H (9) charge= 0 spin= 1 20 [PQ(5NO2)]2H (9) charge= -1 spin= 2 21 [PQ(5NO2)]Zn (9) charge= 0 spin= 1 22 [PQ(5NO2)]Zn (9) charge= -1 spin= 2 23 [PQ(NO2NH2)]2H (10) charge= 0 spin= 1 24 [PQ(NO2NH2)]2H (10) charge= -1 spin= 2 25 [PQ(NO2NH2)]2H (10) charge= 0 spin= 2 TBA ion pair 26 [PQ(6NO2)]2H (11) charge= 0 spin= 1 27 [PQ(6NO2)]2H (11) charge= -1 spin= 2 28 [PQ(6NO2)]2H (11) charge= 0 spin= 2 TBA ion pair 29 [PQ(NO2)2]2H (12) charge= 0 spin= 1 planar 30 [PQ(NO2)2]2H (12) charge= -1 spin= 2 planar 31 [PQ(NO2)2]2H (12) charge= 0 spin= 1 32 [PQ(NO2)2]2H (12) charge= -1 spin= 2 33 [PQ(NO2)2]2H (12) charge= 0 spin= 2 TBA ion pair 34 [PQ(NO2)2]2H (12) charge= -1 spin= 1 TBA ion pair 35 [PQ(NO2)2]2H (12) charge= -1 spin= 3 TBA ion pair 36 Ph(NO2) (14) charge= 0 spin= 1 37 Ph(NO2) (14) charge= -1 spin= 2 38 Ph(NO2)2 (15) charge= 0 spin= 1 planar 39 Ph(NO2)2 (15) charge= -1 spin= 2 planar 40 Ph(NO2)2 (15) charge= 0 spin= 1 41 Ph(NO2)2 (15) charge= -1 spin= 2 42 Q (16) charge= 0 spin= 1 43 Q (16) charge= -1 spin= 2 44 Q[(CH3)2)5NO2] (17) charge= 0 spin= 1 45 Q[(CH3)2)5NO2] (17) charge= -1 spin= 2 46 Q(5NO2) (17') charge= 0 spin= 1 planar 47 Q(5NO2) (17') charge= 0 spin= 1 48 Q(5NO2) (17') charge= -1 spin= 2 49 Q(6NO2) (18) charge= 0 spin= 1 50 Q(6NO2) (18) charge= 0 spin= 1 51 Q(NO2)2 (19) charge= 0 spin= 1 52 Q(NO2)2 (19) charge= 0 spin= 1 53 Q(NO2)2 (19) charge= -1 spin= 2 54 Q(NO2)2 (19) charge= -2 spin= 1 55 Q(NO2)2 (19) charge= -2 spin= 3 56 TBA charge= 1 spin= 1 ---------------------------------------------------- 1 [PQ(5NH2)]2H (4) charge= 0 spin= 1 H -5.12767 -4.99057 4.69525 H 4.94769 6.40223 4.69487 H 4.77481 4.86701 3.83574 H -5.74264 5.64100 4.69488 H -5.39226 4.14156 3.82618 H 4.34924 -4.09389 3.82886 H 5.88994 -4.15388 4.69482 H -3.61935 -4.73253 3.80845 H -7.07973 -3.79094 2.61394 C 4.53900 5.93616 3.79113 C -5.27783 5.23091 3.79113 C -4.69862 -4.54460 3.79079 C 5.39761 -3.77771 3.79068 H 6.50911 -6.23959 3.52577 H 5.01858 -6.22264 2.55981 H -7.60804 4.40784 2.55734 H -7.90223 5.86978 3.51932 H 6.95902 5.37517 2.58355 H 7.07809 6.87193 3.52923 H -7.30714 -5.28539 3.54324 H -4.85868 -3.46216 3.84957 H 3.44938 6.04771 3.82576 H -4.20808 5.46386 3.83529 H 5.42612 -2.68278 3.82996 H -5.50596 -7.10859 3.51894 C 6.05598 -5.87142 2.59679 C -7.45414 5.49246 2.59187 C -6.88441 -4.86947 2.62029 C 6.68150 6.43535 2.60430 H 5.17020 8.56206 3.51899 H 3.70981 8.26341 2.55582 H -6.20606 7.77240 3.52889 H -4.71037 7.64866 2.58189 H 8.06567 -4.21662 3.52697 H 7.66425 -2.77441 2.57368 H -4.06433 -6.92141 2.49821 C 6.11599 -4.32613 2.54302 C 5.14476 6.60658 2.54328 C -5.94697 5.83804 2.54327 C -5.36609 -5.15641 2.54436 C 4.79481 8.11278 2.59133 C -5.77131 7.37432 2.60372 C 7.59262 -3.86794 2.60047 C -5.13186 -6.68595 2.57836 H -3.41758 -3.17607 2.13211 H -3.85852 4.00405 2.13281 H 3.31277 4.51643 2.13286 H 3.90483 -2.64576 2.13218 H 6.59376 -6.32944 1.75994 H -7.42523 -5.31131 1.77657 H -8.00287 5.93435 1.75353 H 7.18140 6.92704 1.76310 H 5.23581 8.66256 1.75321 H -6.26226 7.87531 1.76274 H 8.17581 -4.26079 1.76087 H -5.65043 -7.19588 1.75897 C 4.61181 5.99602 1.23233 C -5.33798 5.30328 1.23232 C 5.47244 -3.83458 1.23194 C -4.79932 -4.57762 1.23307 C -4.28615 4.37817 1.20968 C 3.68823 4.94286 1.20972 C -3.81990 -3.57710 1.20904 C 4.35878 -2.98704 1.20888 C -3.32199 -3.08144 0.00000 C 0.86353 3.59009 0.00000 C 3.22468 4.41289 0.00000 C -0.99579 4.86013 0.00000 C 0.35610 4.95709 0.00000 C -5.83923 5.74641 0.00000 H -1.72294 5.65985 0.00000 H 0.96234 5.85198 0.00000 H -6.65253 6.46632 0.00000 C 5.05436 6.49775 0.00000 H 5.77277 7.31236 0.00000 H 5.15916 -0.32742 0.00000 C 3.79320 -2.57170 0.00000 C -0.91797 -2.34857 0.00000 C -2.79858 -0.68629 0.00000 C -2.28038 -1.99476 0.00000 C 2.93137 -0.27524 0.00000 C -4.19137 -0.33658 0.00000 C -2.61992 2.93046 0.00000 C 2.77567 1.98492 0.00000 N -0.16067 2.68582 0.00000 H 4.97237 2.35168 0.00000 C 2.23839 3.27860 0.00000 C -1.30315 3.43454 0.00000 H -2.74052 -8.19937 0.00000 C -3.75551 3.91523 0.00000 H 1.92798 -9.21003 0.00000 C -0.24443 -5.98719 0.00000 C 1.00948 -3.63095 0.00000 H -6.03445 -5.82734 0.00000 C 1.18930 -5.89338 0.00000 N -2.24444 -7.32418 0.00000 H -0.52936 -9.39813 0.00000 C -0.87967 -7.28079 0.00000 C 4.16459 1.63487 0.00000 H -2.76554 -6.45861 0.00000 C -5.26902 -5.05624 0.00000 C 1.97214 -7.07335 0.00000 N -1.04137 -4.89043 0.00000 N 1.80893 -4.67745 0.00000 C -0.07014 -8.41257 0.00000 H 6.86790 -4.90009 0.00000 H 3.05234 -6.97445 0.00000 C -0.41337 -3.73031 0.00000 C 6.00390 -4.24196 0.00000 C 2.60674 -1.64527 0.00000 C 1.33655 -8.29777 0.00000 C 1.30874 -2.18743 0.00000 H -4.99774 -1.05401 0.00000 N 0.13835 -1.47817 0.00000 N -2.10198 0.49881 0.00000 C 4.25996 0.26934 0.00000 C -4.29197 1.02868 0.00000 C -2.96735 1.57355 0.00000 H -1.09248 0.58687 0.00000 H 1.06076 0.74221 0.00000 N 2.07249 0.79809 0.00000 H -5.19357 1.62330 0.00000 C 4.35878 -2.98704 -1.20888 C -3.81990 -3.57710 -1.20904 C 3.68823 4.94286 -1.20972 C -4.28615 4.37817 -1.20968 C -4.79932 -4.57762 -1.23307 C 5.47244 -3.83458 -1.23194 C -5.33798 5.30328 -1.23232 C 4.61181 5.99602 -1.23233 H -5.65043 -7.19588 -1.75897 H 8.17581 -4.26079 -1.76087 H -6.26226 7.87531 -1.76274 H 5.23581 8.66256 -1.75321 H 7.18140 6.92704 -1.76310 H -8.00287 5.93435 -1.75353 H -7.42523 -5.31131 -1.77657 H 6.59376 -6.32944 -1.75994 H 3.90483 -2.64576 -2.13218 H 3.31277 4.51643 -2.13286 H -3.85852 4.00405 -2.13281 H -3.41758 -3.17607 -2.13211 C -5.13186 -6.68595 -2.57836 C 7.59262 -3.86794 -2.60047 C -5.77131 7.37432 -2.60372 C 4.79481 8.11278 -2.59133 C -5.36609 -5.15641 -2.54436 C -5.94697 5.83804 -2.54327 C 5.14476 6.60658 -2.54328 C 6.11599 -4.32613 -2.54302 H -4.06433 -6.92141 -2.49821 H 8.06567 -4.21662 -3.52697 H 7.66425 -2.77441 -2.57368 H -6.20606 7.77240 -3.52889 H -4.71037 7.64866 -2.58189 H 5.17020 8.56206 -3.51899 H 3.70981 8.26341 -2.55582 C 6.68150 6.43535 -2.60430 C -6.88441 -4.86947 -2.62029 C -7.45414 5.49246 -2.59187 C 6.05598 -5.87142 -2.59679 H -5.50596 -7.10859 -3.51894 H 5.42612 -2.68278 -3.82996 H -4.20808 5.46386 -3.83529 H 3.44938 6.04771 -3.82576 H -4.85868 -3.46216 -3.84957 H -7.30714 -5.28539 -3.54324 H 6.95902 5.37517 -2.58355 H 7.07809 6.87193 -3.52923 H -7.90223 5.86978 -3.51932 H -7.60804 4.40784 -2.55734 H 6.50911 -6.23959 -3.52577 H 5.01858 -6.22264 -2.55981 C 5.39761 -3.77771 -3.79068 C -4.69862 -4.54460 -3.79079 C -5.27783 5.23091 -3.79113 C 4.53900 5.93616 -3.79113 H -7.07973 -3.79094 -2.61394 H -3.61935 -4.73253 -3.80845 H 4.34924 -4.09389 -3.82886 H 5.88994 -4.15388 -4.69482 H -5.39226 4.14156 -3.82618 H -5.74264 5.64100 -4.69488 H 4.94769 6.40223 -4.69487 H 4.77481 4.86701 -3.83574 H -5.12767 -4.99057 -4.69525 2 [PQ(5NH2)]Cu (4) charge= 0 spin= 2 H -5.09356 -5.03762 4.69580 H 4.90109 6.38407 4.69533 H 4.74100 4.84752 3.83567 H -5.79596 5.52812 4.69533 H -5.42625 4.03274 3.82729 H 4.39654 -4.06697 3.82735 H 5.93723 -4.09637 4.69541 H -3.58622 -4.77015 3.81018 H -7.05317 -3.85348 2.61273 C 4.49584 5.91464 3.79170 C -5.32594 5.12350 3.79171 C -4.66675 -4.58922 3.79139 C 5.43826 -3.72888 3.79125 H 6.60544 -6.16405 3.52681 H 5.11546 -6.18152 2.55984 H -7.64437 4.26819 2.55721 H -7.95925 5.72601 3.51927 H 6.92048 5.37574 2.58304 H 7.02630 6.87342 3.52925 H -7.26941 -5.34854 3.54399 H -4.83405 -3.50777 3.84900 H 3.40523 6.01684 3.82705 H -4.25922 5.37047 3.83551 H 5.44386 -2.63366 3.83252 H -5.45650 -7.15990 3.51870 C 6.14466 -5.80677 2.59730 C -7.50578 5.35490 2.59186 C -6.84996 -4.93057 2.62041 C 6.63360 6.43344 2.60421 H 5.10342 8.54680 3.51925 H 3.64504 8.23470 2.55712 H -6.28965 7.65210 3.52914 H -4.79173 7.54910 2.58296 H 8.11679 -4.10732 3.52749 H 7.68258 -2.67407 2.57464 H -4.01425 -6.96163 2.50078 C 6.16948 -4.26041 2.54344 C 5.09518 6.59085 2.54358 C -6.00331 5.72146 2.54356 C -5.32927 -5.20636 2.54466 C 4.73148 8.09402 2.59183 C -5.84889 7.26020 2.60413 C 7.63575 -3.76897 2.60117 C -5.08375 -6.73426 2.57889 H -3.39416 -3.21248 2.13245 H -3.89384 3.91124 2.13324 H 3.28158 4.48436 2.13329 H 3.92897 -2.61936 2.13249 H 6.69358 -6.25269 1.76110 H -7.38770 -5.37742 1.77736 H -8.06015 5.78925 1.75321 H 7.12872 6.92997 1.76297 H 5.16694 8.64753 1.75319 H -6.34637 7.75430 1.76285 H 8.22705 -4.14843 1.76102 H -5.59706 -7.24749 1.75810 C 4.56743 5.97579 1.23260 C -5.38728 5.19482 1.23259 C 5.51624 -3.78223 1.23217 C -4.76640 -4.62374 1.23331 C -4.32485 4.28151 1.21009 C 3.65269 4.91461 1.21012 C -3.79317 -3.61681 1.20934 C 4.38794 -2.95379 1.20914 C -3.29880 -3.11770 0.00000 C 0.84877 3.54546 0.00000 C 3.19429 4.38052 0.00000 C -1.03522 4.77771 0.00000 C 0.32191 4.88618 0.00000 C -5.89368 5.63228 0.00000 H -1.76957 5.57008 0.00000 H 0.92167 5.78478 0.00000 H -6.71568 6.34215 0.00000 C 5.00570 6.48146 0.00000 H 5.71725 7.30201 0.00000 H 5.14006 -0.31907 0.00000 C 3.81572 -2.54777 0.00000 C -0.91266 -2.35329 0.00000 C -2.76240 -0.70758 0.00000 C -2.26765 -2.02345 0.00000 C 2.89890 -0.25499 0.00000 C -4.17180 -0.39508 0.00000 C -2.64489 2.85222 0.00000 C 2.72271 1.94012 0.00000 N -0.18087 2.63087 0.00000 H 4.92129 2.36762 0.00000 C 2.21671 3.24054 0.00000 C -1.34256 3.37023 0.00000 H -2.68374 -8.19950 0.00000 C -3.78990 3.82392 0.00000 H 1.99452 -9.17772 0.00000 C -0.20190 -5.97036 0.00000 C 1.03329 -3.60573 0.00000 H -5.99257 -5.88263 0.00000 C 1.23447 -5.86555 0.00000 N -2.19264 -7.32141 0.00000 H -0.46111 -9.38438 0.00000 C -0.82848 -7.27058 0.00000 C 4.12990 1.63226 0.00000 H -2.71895 -6.45879 0.00000 C -5.23279 -5.10600 0.00000 C 2.02533 -7.04188 0.00000 N -1.00467 -4.88329 0.00000 N 1.84265 -4.64843 0.00000 C -0.01025 -8.39506 0.00000 H 6.93195 -4.82110 0.00000 H 3.10480 -6.93618 0.00000 C -0.38396 -3.71574 0.00000 C 6.05520 -4.18015 0.00000 C 2.62152 -1.63401 0.00000 C 1.39717 -8.26936 0.00000 C 1.33630 -2.17289 0.00000 H -4.96647 -1.12591 0.00000 N 0.14773 -1.46590 0.00000 N -2.02289 0.44955 0.00000 C 4.24050 0.27763 0.00000 C -4.27818 0.96002 0.00000 C -2.93794 1.48789 0.00000 N 1.98443 0.76955 0.00000 H -5.17625 1.56054 0.00000 C 4.38794 -2.95379 -1.20914 C -3.79317 -3.61681 -1.20934 C 3.65269 4.91461 -1.21012 C -4.32485 4.28151 -1.21009 C -4.76640 -4.62374 -1.23331 C 5.51624 -3.78223 -1.23217 C -5.38728 5.19482 -1.23259 C 4.56743 5.97579 -1.23260 H -5.59706 -7.24749 -1.75810 H 8.22705 -4.14843 -1.76102 H -6.34637 7.75430 -1.76285 H 5.16694 8.64753 -1.75319 H 7.12872 6.92997 -1.76297 H -8.06015 5.78925 -1.75321 H -7.38770 -5.37742 -1.77736 H 6.69358 -6.25269 -1.76110 H 3.92897 -2.61936 -2.13249 H 3.28158 4.48436 -2.13329 H -3.89384 3.91124 -2.13324 H -3.39416 -3.21248 -2.13245 C -5.08375 -6.73426 -2.57889 C 7.63575 -3.76897 -2.60117 C -5.84889 7.26020 -2.60413 C 4.73148 8.09402 -2.59183 C -5.32927 -5.20636 -2.54466 C -6.00331 5.72146 -2.54356 C 5.09518 6.59085 -2.54358 C 6.16948 -4.26041 -2.54344 H -4.01425 -6.96163 -2.50078 H 8.11679 -4.10732 -3.52749 H 7.68258 -2.67407 -2.57464 H -6.28965 7.65210 -3.52914 H -4.79173 7.54910 -2.58296 H 5.10342 8.54680 -3.51925 H 3.64504 8.23470 -2.55712 C 6.63360 6.43344 -2.60421 C -6.84996 -4.93057 -2.62041 C -7.50578 5.35490 -2.59186 C 6.14466 -5.80677 -2.59730 H -5.45650 -7.15990 -3.51870 H 5.44386 -2.63366 -3.83252 H -4.25922 5.37047 -3.83551 H 3.40523 6.01684 -3.82705 H -4.83405 -3.50777 -3.84900 H -7.26941 -5.34854 -3.54399 H 6.92048 5.37574 -2.58304 H 7.02630 6.87342 -3.52925 H -7.95925 5.72601 -3.51927 H -7.64437 4.26819 -2.55721 H 6.60544 -6.16405 -3.52681 H 5.11546 -6.18152 -2.55984 C 5.43826 -3.72888 -3.79125 C -4.66675 -4.58922 -3.79139 C -5.32594 5.12350 -3.79171 C 4.49584 5.91464 -3.79170 H -7.05317 -3.85348 -2.61273 H -3.58622 -4.77015 -3.81018 H 4.39654 -4.06697 -3.82735 H 5.93723 -4.09637 -4.69541 H -5.42625 4.03274 -3.82729 H -5.79596 5.52812 -4.69533 H 4.90109 6.38407 -4.69533 H 4.74100 4.84752 -3.83567 H -5.09356 -5.03762 -4.69580 Cu -0.01802 0.59993 0.00000 3 [PQ(5NH2)]Zn (4) charge= 0 spin= 1 H -5.09887 -5.03935 4.69574 H 4.92208 6.38452 4.69531 H 4.75532 4.84866 3.83566 H -5.79921 5.54316 4.69531 H -5.42678 4.04864 3.82694 H 4.38941 -4.08161 3.82747 H 5.93012 -4.11672 4.69536 H -3.59151 -4.77390 3.80913 H -7.05696 -3.85026 2.61484 C 4.51487 5.91685 3.79163 C -5.32833 5.13959 3.79165 C -4.67179 -4.59128 3.79128 C 5.43243 -3.74756 3.79117 H 6.58780 -6.18817 3.52655 H 5.09823 -6.19832 2.55878 H -7.64537 4.28097 2.55703 H -7.96263 5.73831 3.51910 H 6.93705 5.36688 2.58306 H 7.04976 6.86407 3.52926 H -7.27674 -5.34653 3.54344 H -4.83737 -3.50962 3.84967 H 3.42472 6.02388 3.82678 H -4.26203 5.38837 3.83561 H 5.44229 -2.65235 3.83212 H -5.46477 -7.15957 3.51983 C 6.12918 -5.82847 2.59689 C -7.50845 5.36789 2.59174 C -6.85609 -4.92781 2.62073 C 6.65500 6.42588 2.60423 H 5.13450 8.54620 3.51926 H 3.67470 8.24072 2.55712 H -6.29570 7.66664 3.52964 H -4.79770 7.56611 2.58325 H 8.10922 -4.13859 3.52784 H 7.68195 -2.70308 2.57523 H -4.02478 -6.96476 2.49806 C 6.16136 -4.28225 2.54337 C 5.11731 6.59030 2.54352 C -6.00651 5.73671 2.54354 C -5.33603 -5.20674 2.54464 C 4.76049 8.09511 2.59184 C -5.85442 7.27564 2.60448 C 7.62993 -3.79775 2.60152 C -5.09362 -6.73516 2.57882 H -3.40197 -3.21200 2.13234 H -3.89457 3.92956 2.13312 H 3.29476 4.49167 2.13317 H 3.92827 -2.63123 2.13240 H 6.67639 -6.27678 1.76085 H -7.39431 -5.37201 1.77653 H -8.06332 5.80140 1.75299 H 7.15237 6.92008 1.76295 H 5.19844 8.64664 1.75320 H -6.35275 7.76921 1.76340 H 8.21957 -4.17981 1.76138 H -5.61015 -7.24794 1.75983 C 4.58682 5.97763 1.23251 C -5.38965 5.21111 1.23251 C 5.51061 -3.80071 1.23209 C -4.77269 -4.62465 1.23324 C -4.32590 4.29931 1.20993 C 3.66749 4.92039 1.20997 C -3.80050 -3.61670 1.20920 C 4.38577 -2.96751 1.20900 C -3.30658 -3.11666 0.00000 C 0.85537 3.58024 0.00000 C 3.20711 4.38759 0.00000 C -1.03134 4.81735 0.00000 C 0.32846 4.92379 0.00000 C -5.89670 5.64798 0.00000 H -1.76043 5.61498 0.00000 H 0.92509 5.82483 0.00000 H -6.71958 6.35681 0.00000 C 5.02731 6.48152 0.00000 H 5.74231 7.29907 0.00000 H 5.15923 -0.31598 0.00000 C 3.81558 -2.55799 0.00000 C -0.91802 -2.37394 0.00000 C -2.77872 -0.70445 0.00000 C -2.27351 -2.02281 0.00000 C 2.91451 -0.25882 0.00000 C -4.18814 -0.38475 0.00000 C -2.64345 2.87060 0.00000 C 2.73909 1.94748 0.00000 N -0.17987 2.67642 0.00000 H 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-4.10293 -3.39958 C 1.20982 3.99699 4.56457 C 1.20982 -3.99699 4.56457 C 1.22970 5.15027 -4.32914 C 1.22970 -5.15027 -4.32914 C 1.23232 4.98720 5.55538 C 1.23232 -4.98720 5.55538 H 1.87976 7.69797 -5.42464 H 1.87976 -7.69797 -5.42464 H 2.56816 4.22293 7.86660 H 2.56816 -4.22293 7.86660 H 1.75746 5.76461 8.17844 H 1.75746 -5.76461 8.17844 H 2.13423 -3.67864 -3.02819 H 2.13423 3.67864 -3.02819 H 2.13308 -3.59470 4.16364 H 2.13308 3.59470 4.16364 C 2.42027 6.84189 -5.84441 C 2.42027 -6.84189 -5.84441 H 1.75792 7.60920 6.33628 H 1.75792 -7.60920 6.33628 H 1.88856 6.50892 -6.74319 H 1.88856 -6.50892 -6.74319 C 2.59707 -5.29754 7.65299 C 2.59707 5.29754 7.65299 C 2.54318 5.55983 6.12906 C 2.54318 -5.55983 6.12906 C 2.58222 5.70394 -4.81861 C 2.58222 -5.70394 -4.81861 H 3.58486 3.74306 -4.79462 H 3.58486 -3.74306 -4.79462 H 2.84983 -4.15679 -6.34806 H 2.84983 4.15679 -6.34806 H 2.57004 -7.29958 4.79486 H 2.57004 7.29958 4.79486 C 2.59776 7.08413 5.86918 C 2.59776 -7.08413 5.86918 C 3.39089 -4.56739 -5.48807 C 3.39089 4.56739 -5.48807 H 3.40806 -7.19745 -6.15893 H 3.40806 7.19745 -6.15893 H 3.83055 -3.84000 5.66344 H 3.83055 3.84000 5.66344 H 2.83724 7.07632 -3.12705 H 2.83724 -7.07632 -3.12705 H 3.52347 -5.70344 8.07767 H 3.52347 5.70344 8.07767 H 3.56478 5.48569 -2.85813 H 3.56478 -5.48569 -2.85813 C 3.37951 6.25680 -3.61309 C 3.37951 -6.25680 -3.61309 C 3.79117 -4.92125 5.49005 C 3.79117 4.92125 5.49005 H 3.83101 5.09602 4.40901 H 3.83101 -5.09602 4.40901 H 3.52392 7.50795 6.27653 H 3.52392 -7.50795 6.27653 H 4.35927 4.94366 -5.84085 H 4.35927 -4.94366 -5.84085 H 4.69494 -5.35914 5.92868 H 4.69494 5.35914 5.92868 H 4.35272 -6.64205 -3.94203 H 4.35272 6.64205 -3.94203 8 (PQ)2H (6) charge= -1 spin= 2 H -4.36008 6.63298 -3.95880 H -4.36008 -6.63298 -3.95880 H -4.69542 5.36457 5.94054 H -4.69542 -5.36457 5.94054 H -4.35720 4.93547 -5.85830 H -4.35720 -4.93547 -5.85830 H -3.52696 7.51480 6.28974 H -3.52696 -7.51480 6.28974 H -3.82581 5.09997 4.42205 H -3.82581 -5.09997 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7.30342 4.80940 C 2.59959 7.08990 5.88396 C 2.59959 -7.08990 5.88396 C 3.38663 -4.56409 -5.50341 C 3.38663 4.56409 -5.50341 H 3.41366 -7.19393 -6.17657 H 3.41366 7.19393 -6.17657 H 3.82664 -3.84571 5.67509 H 3.82664 3.84571 5.67509 H 2.84392 7.07958 -3.14806 H 2.84392 -7.07958 -3.14806 H 3.52751 -5.70953 8.09234 H 3.52751 5.70953 8.09234 H 3.55781 5.48573 -2.87270 H 3.55781 -5.48573 -2.87270 C 3.38246 6.25548 -3.63084 C 3.38246 -6.25548 -3.63084 C 3.78991 -4.92701 5.50317 C 3.78991 4.92701 5.50317 H 3.82581 5.09997 4.42205 H 3.82581 -5.09997 4.42205 H 3.52696 7.51480 6.28974 H 3.52696 -7.51480 6.28974 H 4.35720 4.93547 -5.85830 H 4.35720 -4.93547 -5.85830 H 4.69542 -5.36457 5.94054 H 4.69542 5.36457 5.94054 H 4.36008 -6.63298 -3.95880 H 4.36008 6.63298 -3.95880 9 (PQ)Cu (6) charge= 0 spin= 2 H 4.35073 6.64981 -3.93178 H 4.35073 -6.64981 -3.93178 H 4.69542 5.36241 5.87451 H 4.69542 -5.36241 5.87451 H 4.36233 4.95751 -5.83614 H 4.36233 -4.95751 -5.83614 H 3.52365 7.51155 6.21987 H 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7.30102 4.73873 C -2.59741 7.08696 5.81335 C -2.59741 -7.08696 5.81335 C -3.39353 -4.57905 -5.48669 C -3.39353 4.57905 -5.48669 H -3.40864 -7.21116 -6.14880 H -3.40864 7.21116 -6.14880 H -3.83141 -3.84267 5.61063 H -3.83141 3.84267 5.61063 H -2.83332 7.07889 -3.11721 H -2.83332 -7.07889 -3.11721 H -3.52397 -5.70912 8.02356 H -3.52397 5.70912 8.02356 H -3.56263 5.48828 -2.85307 H -3.56263 -5.48828 -2.85307 C -3.37756 6.26199 -3.60549 C -3.37756 -6.26199 -3.60549 C -3.79169 -4.92385 5.43625 C -3.79169 4.92385 5.43625 H -3.83128 5.09781 4.35501 H -3.83128 -5.09781 4.35501 H -3.52365 7.51155 6.21987 H -3.52365 -7.51155 6.21987 H -4.36233 4.95751 -5.83614 H -4.36233 -4.95751 -5.83614 H -4.69542 -5.36241 5.87451 H -4.69542 5.36241 5.87451 H -4.35073 -6.64981 -3.93178 H -4.35073 6.64981 -3.93178 Cu 0.00000 0.00000 0.50041 10 (PQ)Zn (6) charge= 0 spin= 1 H 4.35161 6.65184 -3.94284 H 4.35161 -6.65184 -3.94284 H 4.69539 5.37474 5.88053 H 4.69539 -5.37474 5.88053 H 4.36129 4.95619 -5.84443 H 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1.75734 7.62475 6.28272 H 1.75734 -7.62475 6.28272 C 2.42063 6.85343 -5.84697 C 2.42063 -6.85343 -5.84697 H 2.13342 3.60505 4.12022 H 2.13342 -3.60505 4.12022 H 2.13449 3.68480 -3.03606 H 2.13449 -3.68480 -3.03606 H 1.75788 5.78493 8.12999 H 1.75788 -5.78493 8.12999 H 2.57018 4.24302 7.82243 H 2.57018 -4.24302 7.82243 H 1.87950 7.70856 -5.42598 H 1.87950 -7.70856 -5.42598 C 1.23251 -5.00045 5.50934 C 1.23251 5.00045 5.50934 C 1.22986 5.15836 -4.33509 C 1.22986 -5.15836 -4.33509 C 1.21009 4.00745 4.52093 C 1.21009 -4.00745 4.52093 C 1.20588 4.10889 -3.40749 C 1.20588 -4.10889 -3.40749 C 0.00000 0.71955 -6.06109 C 0.00000 0.71089 -8.48585 C 0.00000 -0.71955 -6.06109 C 0.00000 -0.71089 -8.48585 C 0.00000 -5.66244 -4.78424 C 0.00000 5.66244 -4.78424 C 0.00000 1.41209 -7.30246 H 0.00000 -1.24330 -9.43311 H 0.00000 6.47451 -5.49834 H 0.00000 2.49761 -7.27114 H 0.00000 -2.49761 -7.27114 H 0.00000 1.24330 -9.43311 C 0.00000 -1.41209 -7.30246 H 0.00000 -6.47451 -5.49834 N 0.00000 -1.43552 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4.16977 -6.35516 H -2.56866 -7.31093 4.74156 H -2.56866 7.31093 4.74156 C -2.59727 7.09890 5.81656 C -2.59727 -7.09890 5.81656 C -3.39259 -4.57877 -5.49356 C -3.39259 4.57877 -5.49356 H -3.40861 -7.20985 -6.16025 H -3.40861 7.20985 -6.16025 H -3.83147 -3.85440 5.61960 H -3.83147 3.85440 5.61960 H -2.83473 7.08336 -3.12849 H -2.83473 -7.08336 -3.12849 H -3.52413 -5.72515 8.02920 H -3.52413 5.72515 8.02920 H -3.56321 5.49284 -2.86158 H -3.56321 -5.49284 -2.86158 C -3.37835 6.26523 -3.61538 C -3.37835 -6.26523 -3.61538 C -3.79167 -4.93524 5.44320 C -3.79167 4.93524 5.44320 H -3.83096 5.10725 4.36165 H -3.83096 -5.10725 4.36165 H -3.52358 7.52425 6.22212 H -3.52358 -7.52425 6.22212 H -4.36129 4.95619 -5.84443 H -4.36129 -4.95619 -5.84443 H -4.69539 -5.37474 5.88053 H -4.69539 5.37474 5.88053 H -4.35161 -6.65184 -3.94284 H -4.35161 6.65184 -3.94284 Zn 0.00000 0.00000 0.51153 11 (PQBr)2H (7) charge= 0 spin= 1 H 6.16268 4.06705 4.35944 H -7.03922 2.74839 4.34691 H 5.88968 -5.89405 4.69486 H 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0.00000 C 5.99849 -5.98579 0.00000 C -4.86409 -7.07243 0.00000 H -5.55052 -7.91397 0.00000 H 6.83794 -6.67480 0.00000 C 3.70746 3.26539 -1.20596 C -4.45188 2.45068 -1.20542 C 4.39849 -4.67296 -1.20981 C -3.55519 -5.46919 -1.20980 C 4.65298 4.29849 -1.22985 C -5.58111 3.27866 -1.22974 C 5.48167 -5.56114 -1.23240 C -4.44071 -6.55456 -1.23240 H 7.08546 5.62756 -1.88456 H -8.21707 4.14146 -1.88093 H 4.95800 -7.93719 -2.57478 H -3.43691 -8.77210 -2.56459 H 6.52164 -8.09145 -1.76047 H -4.93946 -9.24461 -1.75742 H -3.99597 2.11979 -2.13403 H 3.32429 2.85151 -2.13444 H -3.19484 -5.03008 -2.13299 H 3.95866 -4.31346 -2.13299 C 6.19184 5.96933 -2.41951 C -7.40163 4.63422 -2.42265 H 8.16975 -6.07200 -1.75709 H -6.96660 -7.60608 -1.76040 H 5.77984 6.83114 -1.88239 H -7.14981 5.56023 -1.89312 C -4.52795 -8.67320 -2.59614 C 6.00522 -7.61484 -2.60028 C 6.11049 -6.07211 -2.54349 C -4.94925 -7.18530 -2.54352 C 5.15313 4.84329 -2.58215 C -6.17753 3.71231 -2.58310 H 3.19447 4.64472 -3.57218 H -4.22599 3.85631 -3.59648 H -4.76755 5.36828 -2.85774 H 3.47364 6.22928 -2.83945 H -6.81993 -6.04181 -2.57501 H 7.70461 -4.56737 -2.56476 C 7.60037 -5.65796 -2.59594 C -6.49245 -7.08747 -2.60023 C -5.10595 4.47625 -3.39702 C 3.95553 5.40852 -3.38268 H -7.78429 4.91366 -3.41097 H 6.51285 6.31927 -3.40715 H -3.28691 -6.54605 -3.83254 H 4.35220 -5.77822 -3.82984 H 6.67259 3.28549 -2.84973 H -7.39314 1.90361 -2.82684 H -4.88480 -9.13813 -3.52340 H 6.45508 -7.99370 -3.52620 H 5.11082 2.87809 -3.57633 H -5.78680 1.77619 -3.55923 C 5.81128 3.69808 -3.38788 C -6.62257 2.45904 -3.37410 C -4.38018 -6.48327 -3.79128 C 5.41127 -5.49963 -3.79127 H 5.47904 -4.40661 -3.83231 H -4.66358 -5.42542 -3.82961 H 8.06374 -6.01717 -3.52306 H -6.86916 -7.53924 -3.52608 H 4.29215 5.79353 -4.35335 H -5.51604 4.79596 -4.36305 H -4.77276 -6.96317 -4.69487 H 5.88968 -5.89405 -4.69486 H -7.03922 2.74839 -4.34691 H 6.16268 4.06705 -4.35944 H -2.19865 8.73718 0.00000 Br 0.58217 9.72163 0.00000 12 (PQBr)Cu (7) charge= 0 spin= 2 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-4.93400 -7.12824 2.54381 C 6.04363 -7.51453 2.59948 C -4.50896 -8.61525 2.59734 H -7.17361 5.55597 1.89378 H 5.77303 6.86653 1.88332 H 8.19316 -5.94936 1.75835 H -6.94986 -7.55455 1.75964 C 6.18479 6.00403 2.41972 C -7.42162 4.62866 2.42298 H 3.97095 -4.22503 2.13342 H -3.18538 -4.96797 2.13340 H 3.31549 2.88700 2.13474 H -4.00401 2.12948 2.13431 H 6.56536 -7.98536 1.75964 H -4.91822 -9.18784 1.75824 H 4.99959 -7.84724 2.57326 H -3.41754 -8.71148 2.56702 H 7.07783 5.66186 1.88396 H -8.23483 4.13253 1.88090 C -4.42638 -6.49681 1.23268 C 5.50100 -5.46453 1.23268 C 4.64364 4.33486 1.23009 C -5.59431 3.28180 1.22999 C 4.41209 -4.58294 1.21019 C -3.54347 -5.40898 1.21018 C 3.69768 3.30180 1.20621 C -4.46084 2.45917 1.20568 C 0.06340 5.56473 0.00000 C -0.19748 7.96238 0.00000 C -1.36717 5.41674 0.00000 C -1.61195 7.83373 0.00000 C -6.13825 3.68197 0.00000 C 5.09693 4.83481 0.00000 C 0.63138 6.86832 0.00000 H 5.82628 5.63321 0.00000 H 1.71148 6.95773 0.00000 H -3.25780 6.44673 0.00000 C 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-3.57322 H -4.24318 3.86333 -3.59820 H -4.79131 5.37408 -2.86100 H 3.46790 6.26666 -2.84312 H -6.80757 -5.98923 -2.57336 H 7.71284 -4.45000 -2.56719 C 7.61949 -5.54165 -2.59747 C -6.47765 -7.03414 -2.59953 C -5.12582 4.47965 -3.39896 C 3.94882 5.44404 -3.38463 H -7.80566 4.90601 -3.41147 H 6.50667 6.35310 -3.40749 H -3.27397 -6.48397 -3.83381 H 4.37132 -5.69490 -3.82909 H 6.66385 3.31913 -2.84707 H -7.40133 1.89734 -2.82422 H -4.86561 -9.08085 -3.52441 H 6.49677 -7.88943 -3.52546 H 5.10252 2.91228 -3.57490 H -5.79492 1.77623 -3.55754 C 5.80348 3.73194 -3.38662 C -6.63371 2.45556 -3.37283 C -4.36748 -6.42409 -3.79179 C 5.42783 -5.40611 -3.79180 H 5.48519 -4.31250 -3.83422 H -4.65383 -5.36695 -3.82948 H 8.08601 -5.89709 -3.52454 H -6.85379 -7.48629 -3.52550 H 4.28647 5.82695 -4.35586 H -5.53789 4.79638 -4.36520 H -4.75938 -6.90481 -4.69535 H 5.90925 -5.79716 -4.69535 H -7.05238 2.74207 -4.34570 H 6.15620 4.09991 -4.35817 H -2.22746 8.72629 0.00000 Br 0.54909 9.72119 0.00000 Cu 0.02023 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-6.19698 3.71630 2.58328 C 6.15226 -5.96997 2.54383 C -4.95183 -7.13189 2.54372 C 6.07289 -7.51442 2.59889 C -4.53663 -8.62167 2.59635 H -7.17521 5.56153 1.89373 H 5.77388 6.87220 1.88300 H 8.21190 -5.93411 1.75921 H -6.97083 -7.54400 1.76013 C 6.18625 6.01025 2.41979 C -7.42415 4.63450 2.42298 H 3.98087 -4.23557 2.13332 H -3.19278 -4.98016 2.13332 H 3.32033 2.89030 2.13469 H -4.00917 2.13194 2.13426 H 6.59871 -7.98139 1.75946 H -4.95025 -9.19122 1.75734 H 5.03117 -7.85425 2.57155 H -3.44590 -8.72505 2.56519 H 7.07982 5.66878 1.88446 H -8.23790 4.13919 1.88095 C -4.44096 -6.50302 1.23260 C 5.51696 -5.46740 1.23261 C 4.64708 4.33931 1.23003 C -5.59843 3.28552 1.22992 C 4.42365 -4.59127 1.21005 C -3.55286 -5.41941 1.21005 C 3.70213 3.30530 1.20610 C -4.46569 2.46186 1.20558 C 0.06053 5.58976 0.00000 C -0.20027 7.98743 0.00000 C -1.36951 5.44178 0.00000 C -1.61446 7.85883 0.00000 C -6.14216 3.68602 0.00000 C 5.10007 4.83958 0.00000 C 0.62853 6.89310 0.00000 H 5.82858 5.63874 0.00000 H 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1.14013 -5.19722 0.00000 H 1.88948 -5.97577 0.00000 H -0.78957 -6.25394 0.00000 C 6.03909 -5.88586 0.00000 C -4.86568 -7.02008 0.00000 H -5.55454 -7.85961 0.00000 H 6.88734 -6.56390 0.00000 C 3.70213 3.30530 -1.20610 C -4.46569 2.46186 -1.20558 C 4.42365 -4.59127 -1.21005 C -3.55286 -5.41941 -1.21005 C 4.64708 4.33931 -1.23003 C -5.59843 3.28552 -1.22992 C 5.51696 -5.46740 -1.23261 C -4.44096 -6.50302 -1.23260 H 7.07982 5.66878 -1.88446 H -8.23790 4.13919 -1.88095 H 5.03117 -7.85425 -2.57155 H -3.44590 -8.72505 -2.56519 H 6.59871 -7.98139 -1.75946 H -4.95025 -9.19122 -1.75734 H -4.00917 2.13194 -2.13426 H 3.32033 2.89030 -2.13469 H -3.19278 -4.98016 -2.13332 H 3.98087 -4.23557 -2.13332 C 6.18625 6.01025 -2.41979 C -7.42415 4.63450 -2.42298 H 8.21190 -5.93411 -1.75921 H -6.97083 -7.54400 -1.76013 H 5.77388 6.87220 -1.88300 H -7.17521 5.56153 -1.89373 C -4.53663 -8.62167 -2.59635 C 6.07289 -7.51442 -2.59889 C 6.15226 -5.96997 -2.54383 C -4.95183 -7.13189 -2.54372 C 5.14777 4.88370 -2.58231 C -6.19698 3.71630 -2.58328 H 3.18930 4.68437 -3.57271 H -4.24633 3.86605 -3.59774 H -4.79291 5.37717 -2.86026 H 3.46866 6.27009 -2.84176 H -6.81782 -5.98046 -2.57517 H 7.72111 -4.43855 -2.56874 C 7.63518 -5.53083 -2.59838 C -6.49481 -7.02756 -2.60033 C -5.12834 4.48329 -3.39854 C 3.95042 5.44841 -3.38395 H -7.80786 4.91228 -3.41148 H 6.50743 6.35990 -3.40759 H -3.28674 -6.49903 -3.83266 H 4.38738 -5.70673 -3.82805 H 6.66772 3.32596 -2.84809 H -7.40676 1.90331 -2.82482 H -4.89569 -9.08528 -3.52350 H 6.52774 -7.88644 -3.52520 H 5.10649 2.91779 -3.57535 H -5.80031 1.78053 -3.55769 C 5.80674 3.73809 -3.38718 C -6.63838 2.46078 -3.37312 C -4.37990 -6.43222 -3.79175 C 5.44200 -5.41092 -3.79173 H 5.49206 -4.31699 -3.83496 H -4.65957 -5.37334 -3.83045 H 8.10382 -5.88362 -3.52542 H -6.87364 -7.47796 -3.52608 H 4.28733 5.83228 -4.35505 H -5.53989 4.80070 -4.36480 H -4.77401 -6.91113 -4.69531 H 5.92538 -5.79942 -4.69534 H -7.05646 2.74790 -4.34607 H 6.15870 4.10665 -4.35879 H -2.23013 8.75127 0.00000 Br 0.54674 9.74617 0.00000 Zn 0.02192 -1.02214 0.00000 14 (PQCl2)2H (8) charge= 0 spin= 1 H -4.34995 6.64417 -3.46238 H -4.34995 -6.64417 -3.46238 H -4.69493 5.35838 6.41412 H -4.69493 -5.35838 6.41412 H -4.36245 4.94084 -5.35491 H -4.36245 -4.94084 -5.35491 H -3.52387 7.50723 6.76167 H -3.52387 -7.50723 6.76167 H -3.83135 5.09547 4.89433 H -3.83135 -5.09547 4.89433 C -3.79123 4.92056 5.97535 C -3.79123 -4.92056 5.97535 C -3.37743 6.25753 -3.13329 C -3.37743 -6.25753 -3.13329 H -3.56401 5.48810 -2.37688 H -3.56401 -5.48810 -2.37688 H -3.52326 5.70280 8.56285 H -3.52326 -5.70280 8.56285 H -2.83322 7.07682 -2.64909 H -2.83322 -7.07682 -2.64909 H -3.83065 3.83930 6.14876 H -3.83065 -3.83930 6.14876 H -3.40743 7.19209 -5.68187 H -3.40743 -7.19209 -5.68187 C -3.39335 -4.56432 -5.00474 C -3.39335 4.56432 -5.00474 C -2.59773 7.08350 6.35431 C -2.59773 -7.08350 6.35431 H -2.57009 7.29901 5.27999 H -2.57009 -7.29901 5.27999 H -2.85580 -4.15351 -5.86684 H -2.85580 4.15351 -5.86684 H -3.58610 -3.74065 -4.31004 H -3.58610 3.74065 -4.31004 C -2.58228 5.70114 -4.33865 C -2.58228 -5.70114 -4.33865 C -2.54322 5.55919 6.61425 C -2.54322 -5.55919 6.61425 C -2.59688 5.29691 8.13819 C -2.59688 -5.29691 8.13819 H -1.88917 -6.50120 -6.26564 H -1.88917 6.50120 -6.26564 H -1.75794 7.60860 6.82142 H -1.75794 -7.60860 6.82142 C -2.41978 6.83654 -5.36716 C -2.41978 -6.83654 -5.36716 H -2.13334 3.59433 4.64869 H -2.13334 -3.59433 4.64869 H -2.13463 3.67959 -2.54332 H -2.13463 -3.67959 -2.54332 H -1.75733 5.76409 8.66362 H -1.75733 -5.76409 8.66362 H -2.56797 4.22231 8.35192 H -2.56797 -4.22231 8.35192 H -1.87852 7.69319 -4.94955 H -1.87852 -7.69319 -4.94955 C -1.23241 -4.98659 6.04048 C -1.23241 4.98659 6.04048 C -1.22994 5.14705 -3.84896 C -1.22994 -5.14705 -3.84896 C -1.20998 3.99648 5.04954 C -1.20998 -3.99648 5.04954 C -1.20601 4.10219 -2.91641 C -1.20601 -4.10219 -2.91641 C 0.00000 0.71640 -5.56697 C 0.00000 0.71385 -7.99217 C 0.00000 -0.71640 -5.56697 C 0.00000 -0.71385 -7.99217 C 0.00000 -5.64821 -4.30043 C 0.00000 5.64821 -4.30043 C 0.00000 1.40738 -6.80388 H 0.00000 6.45637 -5.01890 H 0.00000 2.49153 -6.78609 H 0.00000 -2.49153 -6.78609 C 0.00000 -1.40738 -6.80388 H 0.00000 -6.45637 -5.01890 N 0.00000 -1.43742 -4.41162 C 0.00000 -0.71669 -3.30945 C 0.00000 0.71669 -3.30945 N 0.00000 1.43742 -4.41162 C 0.00000 3.56795 -2.45681 C 0.00000 -3.56795 -2.45681 C 0.00000 -1.11795 -1.89402 C 0.00000 1.11795 -1.89402 C 0.00000 -2.45247 -1.44638 C 0.00000 2.45247 -1.44638 N 0.00000 0.00000 -1.10504 H 0.00000 5.09257 -0.31451 H 0.00000 -5.09257 -0.31451 C 0.00000 2.87399 -0.10379 C 0.00000 -2.87399 -0.10379 C 0.00000 4.23808 0.34469 C 0.00000 -4.23808 0.34469 N 0.00000 2.09328 1.02810 N 0.00000 -2.09328 1.02810 H 0.00000 1.08020 1.04550 H 0.00000 -1.08020 1.04550 C 0.00000 4.24007 1.71336 C 0.00000 -4.24007 1.71336 C 0.00000 2.87931 2.16112 C 0.00000 -2.87931 2.16112 H 0.00000 5.09617 2.37173 H 0.00000 -5.09617 2.37173 N 0.00000 0.00000 3.06846 C 0.00000 -2.43527 3.49013 C 0.00000 2.43527 3.49013 C 0.00000 -1.08595 3.89744 C 0.00000 1.08595 3.89744 C 0.00000 3.49851 4.55241 C 0.00000 -3.49851 4.55241 C 0.00000 -0.67739 5.29786 C 0.00000 0.67739 5.29786 H 0.00000 1.34638 6.14678 H 0.00000 -1.34638 6.14678 C 0.00000 5.45942 6.51353 C 0.00000 -5.45942 6.51353 H 0.00000 -6.22710 7.28196 H 0.00000 6.22710 7.28196 C 1.20601 4.10219 -2.91641 C 1.20601 -4.10219 -2.91641 C 1.20998 3.99648 5.04954 C 1.20998 -3.99648 5.04954 C 1.22994 5.14705 -3.84896 C 1.22994 -5.14705 -3.84896 C 1.23241 4.98659 6.04048 C 1.23241 -4.98659 6.04048 H 1.87852 7.69319 -4.94955 H 1.87852 -7.69319 -4.94955 H 2.56797 4.22231 8.35192 H 2.56797 -4.22231 8.35192 H 1.75733 5.76409 8.66362 H 1.75733 -5.76409 8.66362 H 2.13463 -3.67959 -2.54332 H 2.13463 3.67959 -2.54332 H 2.13334 -3.59433 4.64869 H 2.13334 3.59433 4.64869 C 2.41978 6.83654 -5.36716 C 2.41978 -6.83654 -5.36716 H 1.75794 7.60860 6.82142 H 1.75794 -7.60860 6.82142 H 1.88917 6.50120 -6.26564 H 1.88917 -6.50120 -6.26564 C 2.59688 -5.29691 8.13819 C 2.59688 5.29691 8.13819 C 2.54322 5.55919 6.61425 C 2.54322 -5.55919 6.61425 C 2.58228 5.70114 -4.33865 C 2.58228 -5.70114 -4.33865 H 3.58610 3.74065 -4.31004 H 3.58610 -3.74065 -4.31004 H 2.85580 -4.15351 -5.86684 H 2.85580 4.15351 -5.86684 H 2.57009 -7.29901 5.27999 H 2.57009 7.29901 5.27999 C 2.59773 7.08350 6.35431 C 2.59773 -7.08350 6.35431 C 3.39335 -4.56432 -5.00474 C 3.39335 4.56432 -5.00474 H 3.40743 -7.19209 -5.68187 H 3.40743 7.19209 -5.68187 H 3.83065 -3.83930 6.14876 H 3.83065 3.83930 6.14876 H 2.83322 7.07682 -2.64909 H 2.83322 -7.07682 -2.64909 H 3.52326 -5.70280 8.56285 H 3.52326 5.70280 8.56285 H 3.56401 5.48810 -2.37688 H 3.56401 -5.48810 -2.37688 C 3.37743 6.25753 -3.13329 C 3.37743 -6.25753 -3.13329 C 3.79123 -4.92056 5.97535 C 3.79123 4.92056 5.97535 H 3.83135 5.09547 4.89433 H 3.83135 -5.09547 4.89433 H 3.52387 7.50723 6.76167 H 3.52387 -7.50723 6.76167 H 4.36245 4.94084 -5.35491 H 4.36245 -4.94084 -5.35491 H 4.69493 -5.35838 6.41412 H 4.69493 5.35838 6.41412 H 4.34995 -6.64417 -3.46238 H 4.34995 6.64417 -3.46238 Cl 0.00000 1.60524 -9.49544 Cl 0.00000 -1.60524 -9.49544 15 (PQCl2)Cu (8) charge= 0 spin= 2 H 4.34831 6.65064 -3.47289 H 4.34831 -6.65064 -3.47289 H 4.69540 5.36248 6.33938 H 4.69540 -5.36248 6.33938 H 4.36509 4.95354 -5.37114 H 4.36509 -4.95354 -5.37114 H 3.52341 7.51165 6.68444 H 3.52341 -7.51165 6.68444 H 3.83157 5.09804 4.81981 H 3.83157 -5.09804 4.81981 C 3.79175 4.92394 5.90103 C 3.79175 -4.92394 5.90103 C 3.37577 6.26172 -3.14629 C 3.37577 -6.26172 -3.14629 H 3.56206 5.48970 -2.39238 H 3.56206 -5.48970 -2.39238 H 3.52385 5.70940 8.48821 H 3.52385 -5.70940 8.48821 H 2.82989 7.07859 -2.65983 H 2.82989 -7.07859 -2.65983 H 3.83158 3.84275 6.07543 H 3.83158 -3.84275 6.07543 H 3.40794 7.20491 -5.69227 H 3.40794 -7.20491 -5.69227 C 3.39564 -4.57497 -5.02397 C 3.39564 4.57497 -5.02397 C 2.59724 7.08702 6.27791 C 2.59724 -7.08702 6.27791 H 2.56899 7.30110 5.20329 H 2.56899 -7.30110 5.20329 H 2.85983 -4.16722 -5.88875 H 2.85983 4.16722 -5.88875 H 3.58786 -3.74882 -4.33193 H 3.58786 3.74882 -4.33193 C 2.58252 5.70870 -4.35472 C 2.58252 -5.70870 -4.35472 C 2.54350 5.56282 6.53974 C 2.54350 -5.56282 6.53974 C 2.59771 5.30223 8.06414 C 2.59771 -5.30223 8.06414 H 1.89038 -6.51510 -6.27975 H 1.89038 6.51510 -6.27975 H 1.75726 7.61214 6.74481 H 1.75726 -7.61214 6.74481 C 2.42013 6.84767 -5.37963 C 2.42013 -6.84767 -5.37963 H 2.13379 3.59685 4.57489 H 2.13379 -3.59685 4.57489 H 2.13496 3.68057 -2.56643 H 2.13496 -3.68057 -2.56643 H 1.75773 5.76928 8.58912 H 1.75773 -5.76928 8.58912 H 2.56985 4.22775 8.27909 H 2.56985 -4.22775 8.27909 H 1.87798 7.70255 -4.95942 H 1.87798 -7.70255 -4.95942 C 1.23268 -4.98922 5.96696 C 1.23268 4.98922 5.96696 C 1.23018 5.15173 -3.86822 C 1.23018 -5.15173 -3.86822 C 1.21037 3.99828 4.97647 C 1.21037 -3.99828 4.97647 C 1.20626 4.10342 -2.93916 C 1.20626 -4.10342 -2.93916 C 0.00000 0.71776 -5.56337 C 0.00000 0.71519 -7.98953 C 0.00000 -0.71776 -5.56337 C 0.00000 -0.71519 -7.98953 C 0.00000 -5.65448 -4.31836 C 0.00000 5.65448 -4.31836 C 0.00000 1.40896 -6.80250 H 0.00000 6.46541 -5.03369 H 0.00000 2.49306 -6.78451 H 0.00000 -2.49306 -6.78451 C 0.00000 -1.40896 -6.80250 H 0.00000 -6.46541 -5.03369 N 0.00000 -1.43650 -4.41149 C 0.00000 -0.71421 -3.30662 C 0.00000 0.71421 -3.30662 N 0.00000 1.43650 -4.41149 C 0.00000 3.56778 -2.48111 C 0.00000 -3.56778 -2.48111 C 0.00000 -1.12916 -1.90496 C 0.00000 1.12916 -1.90496 C 0.00000 -2.45410 -1.47084 C 0.00000 2.45410 -1.47084 N 0.00000 0.00000 -1.10822 H 0.00000 5.07108 -0.36083 H 0.00000 -5.07108 -0.36083 C 0.00000 2.84133 -0.11958 C 0.00000 -2.84133 -0.11958 C 0.00000 4.22131 0.30482 C 0.00000 -4.22131 0.30482 N 0.00000 2.01056 0.97436 N 0.00000 -2.01056 0.97436 C 0.00000 4.21828 1.66364 C 0.00000 -4.21828 1.66364 C 0.00000 2.83932 2.08200 C 0.00000 -2.83932 2.08200 H 0.00000 5.06524 2.33419 H 0.00000 -5.06524 2.33419 N 0.00000 0.00000 3.00184 C 0.00000 -2.43742 3.41867 C 0.00000 2.43742 3.41867 C 0.00000 -1.09876 3.83079 C 0.00000 1.09876 3.83079 C 0.00000 3.50094 4.47899 C 0.00000 -3.50094 4.47899 C 0.00000 -0.68051 5.20976 C 0.00000 0.68051 5.20976 H 0.00000 1.35006 6.05760 H 0.00000 -1.35006 6.05760 C 0.00000 5.46231 6.43995 C 0.00000 -5.46231 6.43995 H 0.00000 -6.23061 7.20772 H 0.00000 6.23061 7.20772 C -1.20626 4.10342 -2.93916 C -1.20626 -4.10342 -2.93916 C -1.21037 3.99828 4.97647 C -1.21037 -3.99828 4.97647 C -1.23018 5.15173 -3.86822 C -1.23018 -5.15173 -3.86822 C -1.23268 4.98922 5.96696 C -1.23268 -4.98922 5.96696 H -1.87798 7.70255 -4.95942 H -1.87798 -7.70255 -4.95942 H -2.56985 4.22775 8.27909 H -2.56985 -4.22775 8.27909 H -1.75773 5.76928 8.58912 H -1.75773 -5.76928 8.58912 H -2.13496 -3.68057 -2.56643 H -2.13496 3.68057 -2.56643 H -2.13379 -3.59685 4.57489 H -2.13379 3.59685 4.57489 C -2.42013 6.84767 -5.37963 C -2.42013 -6.84767 -5.37963 H -1.75726 7.61214 6.74481 H -1.75726 -7.61214 6.74481 H -1.89038 6.51510 -6.27975 H -1.89038 -6.51510 -6.27975 C -2.59771 -5.30223 8.06414 C -2.59771 5.30223 8.06414 C -2.54350 5.56282 6.53974 C -2.54350 -5.56282 6.53974 C -2.58252 5.70870 -4.35472 C -2.58252 -5.70870 -4.35472 H -3.58786 3.74882 -4.33193 H -3.58786 -3.74882 -4.33193 H -2.85983 -4.16722 -5.88875 H -2.85983 4.16722 -5.88875 H -2.56899 -7.30110 5.20329 H -2.56899 7.30110 5.20329 C -2.59724 7.08702 6.27791 C -2.59724 -7.08702 6.27791 C -3.39564 -4.57497 -5.02397 C -3.39564 4.57497 -5.02397 H -3.40794 -7.20491 -5.69227 H -3.40794 7.20491 -5.69227 H -3.83158 -3.84275 6.07543 H -3.83158 3.84275 6.07543 H -2.82989 7.07859 -2.65983 H -2.82989 -7.07859 -2.65983 H -3.52385 -5.70940 8.48821 H -3.52385 5.70940 8.48821 H -3.56206 5.48970 -2.39238 H -3.56206 -5.48970 -2.39238 C -3.37577 6.26172 -3.14629 C -3.37577 -6.26172 -3.14629 C -3.79175 -4.92394 5.90103 C -3.79175 4.92394 5.90103 H -3.83157 5.09804 4.81981 H -3.83157 -5.09804 4.81981 H -3.52341 7.51165 6.68444 H -3.52341 -7.51165 6.68444 H -4.36509 4.95354 -5.37114 H -4.36509 -4.95354 -5.37114 H -4.69540 -5.36248 6.33938 H -4.69540 5.36248 6.33938 H -4.34831 -6.65064 -3.47289 H -4.34831 6.65064 -3.47289 Cl 0.00000 1.60383 -9.49272 Cl 0.00000 -1.60383 -9.49272 Cu 0.00000 0.00000 0.96682 16 (PQCl2)Zn (8) charge= 0 spin= 1 H 4.34905 6.65289 -3.48311 H 4.34905 -6.65289 -3.48311 H 4.69538 5.37532 6.34531 H 4.69538 -5.37532 6.34531 H 4.36418 4.95277 -5.37886 H 4.36418 -4.95277 -5.37886 H 3.52321 7.52445 6.68711 H 3.52321 -7.52445 6.68711 H 3.83095 5.10732 4.82666 H 3.83095 -5.10732 4.82666 C 3.79171 4.93551 5.90827 C 3.79171 -4.93551 5.90827 C 3.37644 6.26501 -3.15549 C 3.37644 -6.26501 -3.15549 H 3.56259 5.49420 -2.40031 H 3.56259 -5.49420 -2.40031 H 3.52410 5.72553 8.49422 H 3.52410 -5.72553 8.49422 H 2.83114 7.08297 -2.67022 H 2.83114 -7.08297 -2.67022 H 3.83200 3.85471 6.08497 H 3.83200 -3.85471 6.08497 H 3.40778 7.20435 -5.70261 H 3.40778 -7.20435 -5.70261 C 3.39482 -4.57513 -5.03042 C 3.39482 4.57513 -5.03042 C 2.59695 7.09900 6.28163 C 2.59695 -7.09900 6.28163 H 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0.00000 0.71503 -8.01570 C 0.00000 -0.71751 -5.58955 C 0.00000 -0.71503 -8.01570 C 0.00000 -5.65672 -4.32552 C 0.00000 5.65672 -4.32552 C 0.00000 1.40873 -6.82839 H 0.00000 6.46648 -5.04218 H 0.00000 2.49284 -6.81025 H 0.00000 -2.49284 -6.81025 C 0.00000 -1.40873 -6.82839 H 0.00000 -6.46648 -5.04218 N 0.00000 -1.43682 -4.43729 C 0.00000 -0.71660 -3.33164 C 0.00000 0.71660 -3.33164 N 0.00000 1.43682 -4.43729 C 0.00000 3.57290 -2.48453 C 0.00000 -3.57290 -2.48453 C 0.00000 -1.13297 -1.92806 C 0.00000 1.13297 -1.92806 C 0.00000 -2.45777 -1.47470 C 0.00000 2.45777 -1.47470 N 0.00000 0.00000 -1.14113 H 0.00000 5.08996 -0.35208 H 0.00000 -5.08996 -0.35208 C 0.00000 2.85651 -0.12050 C 0.00000 -2.85651 -0.12050 C 0.00000 4.23622 0.30885 C 0.00000 -4.23622 0.30885 N 0.00000 2.03146 0.97822 N 0.00000 -2.03146 0.97822 C 0.00000 4.23204 1.67005 C 0.00000 -4.23204 1.67005 C 0.00000 2.85257 2.09225 C 0.00000 -2.85257 2.09225 H 0.00000 5.08218 2.33683 H 0.00000 -5.08218 2.33683 N 0.00000 0.00000 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6.68711 H -4.36418 4.95277 -5.37886 H -4.36418 -4.95277 -5.37886 H -4.69538 -5.37532 6.34531 H -4.69538 5.37532 6.34531 H -4.34905 -6.65289 -3.48311 H -4.34905 6.65289 -3.48311 Cl 0.00000 1.60398 -9.51879 Cl 0.00000 -1.60398 -9.51879 Zn 0.00000 0.00000 0.98050 17 [PQ(5NO2)]2H (9) charge= 0 spin= 1 planar H -4.77810 -5.14124 4.69240 H 4.34130 7.04590 4.69529 H 4.36166 5.50596 3.82757 H -6.20548 5.14152 4.69529 H -5.66512 3.69542 3.83416 H 4.80640 -3.44935 3.83709 H 6.34994 -3.37487 4.69573 H -3.26829 -4.88894 3.80663 H -6.72402 -3.92956 2.61746 C 3.98969 6.53618 3.79119 C -5.69574 4.78997 3.79117 C -4.34664 -4.69527 3.78891 C 5.82485 -3.04766 3.79115 H 7.12958 -5.41422 3.53490 H 5.63967 -5.52198 2.57567 H -7.90546 3.65987 2.57627 H -8.38469 5.07774 3.52975 H 6.45422 6.29901 2.56436 H 6.38258 7.78942 3.52536 H -6.95626 -5.42773 3.54016 H -4.50100 -3.61174 3.85001 H 2.89515 6.50583 3.83386 H -4.66565 5.16225 3.82721 H 5.76226 -1.95402 3.82261 H -5.16234 -7.25715 3.50741 C 6.64589 -5.08830 2.60571 C -7.89463 4.75550 2.60280 C -6.53218 -5.00908 2.61888 C 6.04232 7.31414 2.59718 H 4.27791 9.22485 3.52946 H 2.86043 8.74565 2.57513 H -6.94932 7.18244 3.52513 H -5.45933 7.25407 2.56326 H 8.51839 -3.27621 3.52292 H 8.00336 -1.87458 2.56407 H -3.71981 -7.06854 2.48271 C 6.58175 -3.54348 2.54419 C 4.49622 7.28585 2.54415 C -6.44584 5.29598 2.54417 C -5.01521 -5.30219 2.54064 C 3.95601 8.73477 2.60239 C -6.47437 6.84210 2.59680 C 8.01796 -2.97009 2.59596 C -4.78527 -6.83206 2.56862 H -3.04770 -3.34029 2.13329 H -4.15648 3.72221 2.13286 H 2.91863 4.99908 2.13284 H 4.22964 -2.06806 2.13218 H 7.21642 -5.50636 1.76947 H -7.07531 -5.44558 1.77407 H -8.49975 5.11582 1.76422 H 6.47034 7.87572 1.76016 H 4.31693 9.33968 1.76391 H -7.03648 7.26972 1.75993 H 8.62899 -3.32017 1.75740 H -5.29756 -7.33674 1.74336 C 4.03758 6.61921 1.23251 C -5.77911 4.83754 1.23252 C 5.89791 -3.11177 1.23234 C -4.44466 -4.72478 1.23123 C -4.62484 4.04377 1.20976 C 3.24248 5.46587 1.20975 C -3.44643 -3.74364 1.20931 C 4.71236 -2.36765 1.20899 C -2.94909 -3.24919 0.00000 C 0.58072 3.81784 0.00000 C 2.84119 4.88773 0.00000 C -1.40436 4.88027 0.00000 C -0.07158 5.12279 0.00000 C -6.33080 5.21557 0.00000 H -2.21448 5.59565 0.00000 H 0.43423 6.07798 0.00000 H -7.22713 5.82847 0.00000 C 4.41640 7.17035 0.00000 H 5.03021 8.06606 0.00000 H 5.24522 0.35812 0.00000 C 4.11076 -2.00707 0.00000 C -0.59806 -2.30162 0.00000 C -2.62587 -0.83150 0.00000 C -1.98902 -2.08929 0.00000 C 3.02208 0.18923 0.00000 C -4.04647 -0.61901 0.00000 C -2.80996 2.78783 0.00000 C 2.64586 2.42288 0.00000 N -0.33901 2.80812 0.00000 H 4.79514 3.00535 0.00000 C 1.98074 3.65555 0.00000 C -1.55587 3.42911 0.00000 O -1.47229 -8.93892 0.00000 C -4.04538 3.64479 0.00000 H 3.17050 -8.73308 0.00000 C 0.47436 -5.85005 0.00000 C 1.46464 -3.34500 0.00000 H -5.70561 -5.94495 0.00000 C 1.89063 -5.56736 0.00000 N -1.29202 -7.71572 0.00000 H 0.73321 -9.26353 0.00000 C 0.11015 -7.24149 0.00000 C 4.06257 2.21182 0.00000 O -2.19910 -6.89230 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-3.53490 H 5.63967 -5.52198 -2.57567 C 5.82485 -3.04766 -3.79115 C -4.34664 -4.69527 -3.78891 C -5.69574 4.78997 -3.79117 C 3.98969 6.53618 -3.79119 H -6.72402 -3.92956 -2.61746 H -3.26829 -4.88894 -3.80663 H 4.80640 -3.44935 -3.83709 H 6.34994 -3.37487 -4.69573 H -5.66512 3.69542 -3.83416 H -6.20548 5.14152 -4.69529 H 4.34130 7.04590 -4.69529 H 4.36166 5.50596 -3.82757 H -4.77810 -5.14124 -4.69240 18 [PQ(5NO2)]2H (9) charge= -1 spin= 2 planar H -4.69472 -5.22468 4.68559 H 4.37078 7.03598 4.69565 H 4.38210 5.49698 3.82307 H -6.19753 5.17760 4.69561 H -5.66107 3.73055 3.83058 H 4.78073 -3.47718 3.82760 H 6.32137 -3.41268 4.69557 H -3.20862 -4.97244 3.75629 H -6.67598 -3.91324 2.71322 C 4.01640 6.52925 3.79018 C -5.68961 4.82494 3.79012 C -4.28277 -4.75940 3.78173 C 5.80076 -3.07983 3.78951 H 7.08511 -5.45436 3.53158 H 5.60480 -5.54474 2.55163 H -7.90143 3.70229 2.57613 H -8.37863 5.12012 3.53248 H 6.47786 6.28223 2.56383 H 6.41542 7.77254 3.52739 H -6.92044 -5.44337 3.58138 H -4.41344 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4.87360 1.23101 C 5.88283 -3.13259 1.23066 C -4.45235 -4.71526 1.22921 C -4.62299 4.07517 1.20703 C 3.26250 5.46545 1.20745 C -3.45656 -3.73262 1.20741 C 4.69867 -2.38738 1.20666 C -2.95897 -3.23496 0.00000 C 0.59431 3.83049 0.00000 C 2.85393 4.88649 0.00000 C -1.39054 4.89820 0.00000 C -0.05556 5.13615 0.00000 C -6.32604 5.25571 0.00000 H -2.19635 5.61972 0.00000 H 0.45060 6.09214 0.00000 H -7.22058 5.87233 0.00000 C 4.44722 7.16535 0.00000 H 5.06626 8.05819 0.00000 H 5.24860 0.34358 0.00000 C 4.09216 -2.02600 0.00000 C -0.60813 -2.29668 0.00000 C -2.63851 -0.81998 0.00000 C -1.99507 -2.07854 0.00000 C 3.02971 0.18319 0.00000 C -4.05283 -0.60417 0.00000 C -2.80786 2.80955 0.00000 C 2.65939 2.42140 0.00000 N -0.33726 2.82358 0.00000 H 4.80577 2.99626 0.00000 C 1.98657 3.65947 0.00000 C -1.55001 3.44629 0.00000 O -1.49765 -8.94932 0.00000 C -4.03949 3.67061 0.00000 H 3.13675 -8.74473 0.00000 C 0.43635 -5.85055 0.00000 C 1.43575 -3.34364 0.00000 H -5.71690 -5.93505 0.00000 C 1.86411 -5.57323 0.00000 N -1.30106 -7.71332 0.00000 H 0.70378 -9.27798 0.00000 C 0.06914 -7.24755 0.00000 C 4.06769 2.20716 0.00000 O -2.23077 -6.89526 0.00000 C -4.94523 -5.17048 0.00000 C 2.81100 -6.61481 0.00000 N -0.46855 -4.84155 0.00000 N 2.34866 -4.29148 0.00000 C 1.04589 -8.25192 0.00000 H 7.36811 -4.07471 0.00000 H 3.85946 -6.33105 0.00000 C 0.03843 -3.60719 0.00000 C 6.45048 -3.49265 0.00000 C 2.82341 -1.21710 0.00000 C 2.40309 -7.94284 0.00000 C 1.58138 -1.87413 0.00000 H -4.78771 -1.39435 0.00000 N 0.34663 -1.28749 0.00000 N -2.05876 0.43347 0.00000 C 4.29463 0.84868 0.00000 C -4.28515 0.74938 0.00000 C -3.02126 1.41878 0.00000 H -1.05999 0.60572 0.00000 H 1.07080 1.01556 0.00000 N 2.07282 1.17111 0.00000 H -5.24188 1.25104 0.00000 C 4.69867 -2.38738 -1.20666 C -3.45656 -3.73262 -1.20741 C 3.26250 5.46545 -1.20745 C -4.62299 4.07517 -1.20703 C -4.45235 -4.71526 -1.22921 C 5.88283 -3.13259 -1.23066 C -5.77388 4.87360 -1.23101 C 4.06408 6.61416 -1.23113 H -5.38927 -7.32553 -1.72424 H 8.60974 -3.35693 -1.76485 H -7.02335 7.30913 -1.76140 H 4.35532 9.33250 -1.76604 H 6.50224 7.85898 -1.76082 H -8.49297 5.15960 -1.76552 H -7.07749 -5.38621 -1.81709 H 7.18935 -5.53576 -1.76497 H 4.21182 -2.09050 -2.12839 H 2.93524 4.99806 -2.12890 H -4.15456 3.74963 -2.12863 H -3.04807 -3.33632 -2.13002 C -4.79957 -6.85123 -2.51544 C 7.99899 -3.00976 -2.60509 C -6.46331 6.87960 -2.59891 C 3.99262 8.72902 -2.60501 C -5.00000 -5.31652 -2.53732 C -6.43867 5.33360 -2.54355 C 4.52589 7.27774 -2.54362 C 6.55969 -3.57395 -2.54308 H -3.75170 -7.10493 -2.32914 H 8.49603 -3.32496 -3.53185 H 7.98988 -1.91382 -2.57990 H -6.93698 7.22195 -3.52800 H -5.44656 7.28729 -2.56451 H 4.31614 9.21788 -3.53298 H 2.89710 8.74328 -2.57688 C 6.07195 7.29963 -2.59838 C -6.50759 -4.99599 -2.66735 C -7.88901 4.79776 -2.60451 C 6.61337 -5.11935 -2.59843 H -5.11014 -7.29106 -3.47271 H 5.74098 -1.98612 -3.82285 H -4.65806 5.19273 -3.82350 H 2.92193 6.50293 -3.83131 H -4.41344 -3.67532 -3.87863 H -6.92044 -5.44337 -3.58138 H 6.47786 6.28223 -2.56383 H 6.41542 7.77254 -3.52739 H -8.37863 5.12012 -3.53248 H -7.90143 3.70229 -2.57613 H 7.08511 -5.45436 -3.53158 H 5.60480 -5.54474 -2.55163 C 5.80076 -3.07983 -3.78951 C -4.28277 -4.75940 -3.78173 C -5.68961 4.82494 -3.79012 C 4.01640 6.52925 -3.79018 H -6.67598 -3.91324 -2.71322 H -3.20862 -4.97244 -3.75629 H 4.78073 -3.47718 -3.82760 H 6.32137 -3.41268 -4.69557 H -5.66107 3.73055 -3.83058 H -6.19753 5.17760 -4.69561 H 4.37078 7.03598 -4.69565 H 4.38210 5.49698 -3.82307 H -4.69472 -5.22468 -4.68559 19 [PQ(5NO2)]2H (9) charge= 0 spin= 1 H -5.81814 2.83402 4.96308 H 7.07343 -4.40493 4.56214 H 5.51153 -4.39744 3.73410 H 7.03841 4.85311 4.15918 H 5.34667 4.51127 3.77519 H -3.92826 -4.37416 3.77213 H -3.96348 -5.83659 4.76520 H -5.29395 1.77624 3.64673 H -4.57540 5.47522 3.93746 C 6.54813 -4.04775 3.66920 C 6.35113 4.59569 3.34532 C -5.21856 2.79391 4.04644 C -3.54140 -5.39605 3.85478 H -5.89039 -6.70680 3.48513 H -5.88542 -5.30509 2.39604 H 5.02712 7.01961 3.28484 H 6.72887 7.25625 3.72854 H 6.23315 -6.51623 2.46906 H 7.74974 -6.46495 3.38952 H -6.19197 5.26427 4.63954 H -4.17452 2.97465 4.32686 H 6.54215 -2.95258 3.70591 H 6.64427 3.61049 2.96554 H -2.45506 -5.34045 3.98818 H -7.79727 3.51252 3.68325 C -5.47038 -6.30726 2.55376 C 6.05125 7.03511 2.89479 C -5.61966 5.23646 3.70385 C 7.25623 -6.12311 2.47148 H 9.22390 -4.38830 3.33760 H 8.74443 -2.96841 2.38692 H 8.56635 5.95246 2.54294 H 8.16383 4.78139 1.27173 H -3.77612 -8.10248 3.79793 H -2.28397 -7.67657 2.93691 H -7.33594 2.56572 2.25107 C -3.92604 -6.25637 2.63583 C 7.25487 -4.57726 2.40671 C 6.41795 5.67734 2.24987 C -5.73454 3.84242 3.04244 C 8.71445 -4.06342 2.42205 C 7.87115 5.73679 1.72228 C -3.37763 -7.68467 2.86511 C -7.22246 3.53534 2.74880 H -3.52907 2.28835 2.26987 H 4.62755 3.55149 1.86893 H 4.98802 -2.95921 2.04250 H -2.36523 -3.97044 2.16945 H -5.81537 -6.94517 1.73306 H -6.00565 6.02874 3.05383 H 6.12374 7.86167 2.18029 H 7.78734 -6.56807 1.62352 H 9.28935 -4.44070 1.56972 H 7.99874 6.51632 0.96382 H -3.65350 -8.36358 2.05144 H -7.67519 4.28865 2.09663 C 6.56262 -4.11574 1.10941 C 5.45992 5.38546 1.07847 C -3.36103 -5.69210 1.31763 C -4.94115 3.82975 1.72176 C 4.62725 4.26015 1.04906 C 5.42443 -3.29878 1.11025 C -3.85804 2.97535 1.49849 C -2.58926 -4.52552 1.26575 C -3.17767 2.97564 0.27448 C 3.80441 -0.61324 -0.11456 C 4.82332 -2.89424 -0.08719 C 4.92318 1.33713 -0.23350 C 5.12356 -0.00240 -0.22954 C 5.40118 6.26527 -0.01209 H 5.66238 2.12046 -0.31704 H 6.05951 -0.53760 -0.30385 H 6.04318 7.14130 -0.00784 C 7.07561 -4.51209 -0.13399 H 7.95993 -5.14195 -0.15256 H 0.26748 -5.22314 0.13090 C -2.09720 -4.03938 0.05102 C -2.22951 0.67527 -0.03353 C -0.73939 2.68432 0.11936 C -2.00069 2.06058 0.08884 C 0.12909 -2.99981 0.05883 C -0.50204 4.08934 0.29052 C 2.87987 2.81203 -0.03953 C 2.36658 -2.65214 0.01385 N 2.82616 0.33943 -0.05442 H 2.92045 -4.80844 0.07057 C 3.60904 -2.00823 -0.06041 C 3.48259 1.53678 -0.10716 O -8.24634 2.18347 -0.57635 C 3.76521 4.02166 -0.02976 H -8.81489 -2.69375 -0.78471 C -5.74954 -0.25345 -0.62627 C -3.34964 -1.34685 -0.18881 H -6.14931 5.36654 0.84339 C -5.56915 -1.67184 -0.48384 N -7.31309 1.63352 -1.16471 H -9.14527 -0.23065 -1.06884 C -7.07314 0.21123 -0.88060 C 2.13682 -4.06538 0.06510 O -6.59529 2.16731 -2.00545 C -5.31214 4.69573 0.68212 C -6.69207 -2.53799 -0.55165 N -4.72477 0.62277 -0.46970 N -4.33457 -2.21442 -0.28732 C -8.15378 -0.63838 -0.90577 H -4.21380 -7.26238 0.13125 H -6.51009 -3.60260 -0.44132 C -3.55386 0.07138 -0.23037 C -3.61672 -6.35541 0.10878 C -1.26083 -2.78901 0.02551 C -7.95681 -2.02999 -0.74395 C -1.89986 -1.53648 -0.03668 H -1.27986 4.82195 0.44032 N -1.28721 -0.31437 0.02201 N 0.49767 2.09713 -0.02076 C 0.78466 -4.27644 0.09601 C 0.84795 4.30685 0.23620 C 1.49707 3.04458 0.03985 H 0.67300 1.10294 -0.10914 H 0.98283 -1.04905 0.01361 N 1.12552 -2.05235 0.02242 H 1.36522 5.24884 0.33780 C -2.36061 -4.73504 -1.13261 C -3.58238 3.84629 -0.74119 C 5.36240 -3.31490 -1.30834 C 3.73405 4.92794 -1.09798 C -4.66268 4.72061 -0.55849 C -3.13116 -5.90401 -1.12696 C 4.55208 6.06458 -1.10987 C 6.50048 -4.13067 -1.35470 H -7.15277 6.08539 -0.87214 H -3.33708 -8.66623 -1.44230 H 6.71219 7.48108 -2.14804 H 9.20307 -4.43724 -1.95933 H 7.72301 -6.57855 -1.89232 H 4.82605 8.83436 -0.96648 H -5.06250 7.43932 -0.30597 H -5.49145 -7.24036 -1.76607 H -1.96327 -4.33915 -2.06017 H 4.87796 -2.98928 -2.22170 H 3.06396 4.72186 -1.92450 H -3.05146 3.81731 -1.68571 C -6.66779 5.68978 -1.77071 C -2.90484 -8.13044 -2.29391 C 5.96577 7.16559 -2.88464 C 8.57726 -4.07856 -2.78329 C -5.12459 5.70315 -1.65237 C 4.54847 7.07906 -2.27022 C 7.12672 -4.60767 -2.67967 C -3.45728 -6.69022 -2.41160 H -7.03903 4.67390 -1.93402 H -3.13557 -8.70380 -3.20023 H -1.81628 -8.12280 -2.16547 H 5.98142 7.89171 -3.70673 H 6.27973 6.19427 -3.28350 H 9.03849 -4.41122 -3.72130 H 8.59664 -2.98290 -2.76519 C 7.14248 -6.15431 -2.71825 C -4.65422 7.12788 -1.27406 C 4.13623 8.47110 -1.73534 C -4.99167 -6.74432 -2.60484 H -6.98389 6.31957 -2.61162 H -1.74816 -5.99571 -3.60737 H 3.82013 5.71874 -3.83578 H 6.32214 -3.01347 -3.96295 H -3.44868 5.41830 -3.05409 H -4.98207 7.85466 -2.02821 H 6.12566 -6.55832 -2.65452 H 7.59047 -6.50698 -3.65530 H 4.12805 9.20590 -2.54969 H 3.13249 8.44055 -1.29610 H -5.24356 -7.29844 -3.51759 H -5.40892 -5.73473 -2.69425 C -2.84140 -6.04387 -3.66736 C -4.54197 5.34416 -3.03373 C 3.56532 6.68662 -3.38960 C 6.34615 -4.10773 -3.91027 H -3.56072 7.17806 -1.20783 H -4.82495 4.32950 -3.33433 H -3.21986 -5.02870 -3.83128 H -3.09748 -6.63880 -4.55145 H 2.53227 6.63469 -3.02755 H 3.59784 7.43654 -4.18796 H 6.82782 -4.47176 -4.82479 H 5.31277 -4.47262 -3.91397 H -4.92787 6.03975 -3.78773 20 [PQ(5NO2)]2H (9) charge= -1 spin= 2 H -5.44384 3.24982 5.10916 H 7.16965 -4.47961 4.41347 H 5.58297 -4.44659 3.63132 H 7.25720 4.60498 4.07817 H 5.54111 4.31944 3.75645 H -3.71741 -4.46774 3.93904 H -3.68299 -5.95675 4.89518 H -5.00081 2.08140 3.85674 H -4.35246 5.80418 3.77714 C 6.62234 -4.11340 3.53665 C 6.52721 4.39984 3.28589 C -4.91409 3.13156 4.15599 C -3.32544 -5.49021 3.96920 H -5.69392 -6.79066 3.73142 H -5.76275 -5.36164 2.67692 H 5.23988 6.84280 3.37430 H 6.96020 7.03676 3.76923 H 6.23025 -6.57008 2.33965 H 7.77446 -6.55119 3.21631 H -5.91128 5.61797 4.60785 H -3.85461 3.34833 4.33469 H 6.63266 -3.01845 3.57256 H 6.77471 3.42578 2.84979 H -2.23264 -5.43347 4.02610 H -7.53873 3.78470 3.90195 C -5.33980 -6.36683 2.78253 C 6.25049 6.86013 2.95069 C -5.40350 5.52416 3.63889 C 7.26014 -6.19621 2.31392 H 9.28217 -4.50011 3.12766 H 8.79572 -3.06671 2.19946 H 8.73462 5.75230 2.46448 H 8.26328 4.64947 1.15511 H -3.56474 -8.19492 3.85497 H -2.13665 -7.74286 2.90088 H -7.12852 2.69074 2.56182 C -3.79362 -6.31642 2.75593 C 7.28238 -4.65050 2.25227 C 6.57055 5.52610 2.23555 C -5.52251 4.07761 3.10297 C 8.75012 -4.16136 2.22926 C 8.00568 5.58734 1.66044 C -3.23276 -7.75014 2.90772 C -7.01705 3.71334 2.93805 H -3.39340 2.43597 2.28869 H 4.73694 3.44313 1.83055 H 5.02421 -3.00192 1.95713 H -2.25098 -4.02505 2.24873 H -5.74145 -6.98351 1.97141 H -5.85446 6.25078 2.95506 H 6.31028 7.71349 2.26681 H 7.75686 -6.64644 1.44788 H 9.29284 -4.54129 1.35708 H 8.12016 6.39929 0.93439 H -3.56612 -8.40535 2.09592 H -7.52265 4.37824 2.23058 C 6.55956 -4.17422 0.97662 C 5.56487 5.29912 1.08906 C -3.32071 -5.71369 1.41829 C -4.81811 3.96726 1.73646 C 4.71482 4.18787 1.04399 C 5.43154 -3.34411 1.01285 C -3.76339 3.08096 1.49992 C -2.54473 -4.55083 1.34758 C -3.15703 2.99500 0.24102 C 3.80193 -0.64134 -0.14202 C 4.79665 -2.92505 -0.16245 C 4.93676 1.30305 -0.25205 C 5.12380 -0.03929 -0.26859 C 5.47558 6.23209 0.04605 H 5.68571 2.07743 -0.34209 H 6.05592 -0.57936 -0.36536 H 6.12595 7.10232 0.06670 C 7.03312 -4.57361 -0.28133 H 7.90971 -5.21402 -0.32826 H 0.22844 -5.23447 0.13922 C -2.14061 -4.02072 0.11869 C -2.22851 0.68440 -0.04955 C -0.72463 2.69150 0.09384 C -1.98957 2.06388 0.05658 C 0.10248 -3.01542 0.08361 C -0.48661 4.08984 0.26231 C 2.90833 2.80191 -0.03280 C 2.34361 -2.67678 -0.00461 N 2.83383 0.32887 -0.05742 H 2.88748 -4.83065 0.02869 C 3.59235 -2.02738 -0.09911 C 3.49817 1.51895 -0.10458 O -8.47816 2.06907 -1.10178 C 3.80401 3.99938 -0.00671 H -8.86432 -2.64541 -0.49023 C -5.76548 -0.21626 -0.59194 C -3.36379 -1.31696 -0.12011 H -6.07069 5.45671 0.83525 C -5.60107 -1.63266 -0.34327 N -7.35674 1.58131 -1.34479 H -9.17360 -0.22700 -1.02403 C -7.09439 0.23079 -0.89837 C 2.10930 -4.08126 0.04314 O -6.48265 2.17534 -1.98850 C -5.24792 4.76838 0.66882 C -6.72400 -2.48394 -0.31076 N -4.73155 0.64853 -0.47848 N -4.35957 -2.18080 -0.14214 C -8.18902 -0.63024 -0.82010 H -4.27787 -7.23755 0.24803 H -6.54560 -3.53635 -0.10979 C -3.55190 0.09211 -0.21505 C -3.67277 -6.33557 0.21218 C -1.29370 -2.77930 0.07332 C -8.00344 -1.98308 -0.52562 C -1.90574 -1.51904 0.00439 H -1.26461 4.82556 0.39821 N -1.26552 -0.30856 0.02185 N 0.51868 2.10324 -0.03448 C 0.74778 -4.28868 0.10037 C 0.87037 4.30668 0.22741 C 1.51940 3.04664 0.03750 H 0.68992 1.10662 -0.11185 H 0.94812 -1.07031 0.02685 N 1.10302 -2.07279 0.03193 H 1.38473 5.24933 0.34051 C -2.49862 -4.67898 -1.06195 C -3.61116 3.81208 -0.79717 C 5.29735 -3.35214 -1.39819 C 3.75015 4.95867 -1.02964 C -4.67444 4.70459 -0.60726 C -3.27712 -5.84136 -1.03914 C 4.57900 6.08666 -1.02273 C 6.42436 -4.18015 -1.48171 H -7.19372 6.01569 -0.87833 H -3.57602 -8.58241 -1.43612 H 6.71035 7.53699 -2.08180 H 9.10455 -4.50366 -2.16753 H 7.61139 -6.63471 -2.06842 H 4.87838 8.84009 -0.75994 H -5.08917 7.42803 -0.48803 H -5.71195 -7.09815 -1.54616 H -2.17175 -4.24871 -2.00141 H 4.78720 -3.01761 -2.29400 H 3.04756 4.79561 -1.83839 H -3.13653 3.71719 -1.76656 C -6.74409 5.59053 -1.78263 C -3.20174 -8.02771 -2.30327 C 5.93340 7.25916 -2.80199 C 8.45834 -4.13555 -2.97157 C -5.19749 5.61995 -1.73229 C 4.54092 7.15271 -2.13591 C 7.00810 -4.65520 -2.82715 C -3.72007 -6.57010 -2.32278 H -7.11042 4.56603 -1.89582 H -3.52372 -8.56298 -3.20613 H -2.10629 -8.05185 -2.26660 H 5.92317 8.02033 -3.59280 H 6.22372 6.30344 -3.25315 H 8.89051 -4.46380 -3.92566 H 8.48439 -3.04024 -2.94497 C 7.01272 -6.20153 -2.87672 C -4.72226 7.06669 -1.45588 C 4.16148 8.52238 -1.52471 C -5.26541 -6.57708 -2.39993 H -7.09998 6.19003 -2.63101 H -2.08777 -5.87049 -3.61664 H 3.74019 5.87031 -3.73063 H 6.17972 -3.04948 -4.07880 H -3.58661 5.26802 -3.19346 H -5.08902 7.75067 -2.23311 H 5.99487 -6.59773 -2.78694 H 7.43249 -6.55277 -3.82806 H 4.13654 9.29653 -2.30253 H 3.17162 8.47902 -1.05627 H -5.60229 -7.08278 -3.31446 H -5.65765 -5.55410 -2.40882 C -3.18328 -5.89221 -3.59790 C -4.67694 5.18575 -3.11693 C 3.51280 6.82015 -3.23413 C 6.19521 -4.14387 -4.03181 H -3.62713 7.12625 -1.44033 H -4.96354 4.15267 -3.33722 H -3.54579 -4.86321 -3.69467 H -3.52016 -6.44802 -4.48136 H 2.49429 6.75898 -2.83544 H 3.52326 7.60582 -3.99888 H 6.64409 -4.50980 -4.96292 H 5.15843 -4.49685 -4.00168 H -5.10701 5.83263 -3.89147 21 [PQ(5NO2)]Zn (9) charge= 0 spin= 1 H -5.71873 3.14561 4.99673 H 7.23994 -4.13792 4.53587 H 5.65068 -4.17287 3.76250 H 6.75792 5.11417 4.24038 H 5.07514 4.76115 3.82912 H -3.64269 -4.58944 3.84799 H -3.59796 -6.08841 4.78469 H -5.24599 1.98698 3.74706 H -4.53465 5.69992 3.72623 C 6.68215 -3.82107 3.64726 C 6.09026 4.82432 3.42103 C -5.15674 3.03290 4.06243 C -3.23651 -5.60708 3.86871 H -5.58243 -6.94511 3.58691 H -5.66446 -5.50072 2.55767 H 4.75164 7.23138 3.21002 H 6.43516 7.50447 3.70080 H 6.33502 -6.33546 2.55516 H 7.88018 -6.24749 3.42400 H -6.12352 5.53858 4.50152 H -4.10253 3.23454 4.28497 H 6.67100 -2.72519 3.63802 H 6.38875 3.82299 3.09036 H -2.14512 -5.53796 3.94038 H -7.75404 3.72600 3.74113 C -5.22574 -6.50110 2.64921 C 5.78857 7.23991 2.85498 C -5.58538 5.44114 3.55031 C 7.35695 -5.94180 2.50955 H 9.34684 -4.17223 3.24419 H 8.83312 -2.78944 2.25749 H 8.32354 6.16066 2.64084 H 7.97348 4.93831 1.40269 H -3.43597 -8.31224 3.72143 H -2.00331 -7.83177 2.79040 H -7.33972 2.65766 2.38275 C -3.68000 -6.42714 2.64169 C 7.34959 -4.39938 2.38445 C 6.18835 5.85880 2.28295 C -5.71613 4.00029 3.00137 C 8.80739 -3.88261 2.33395 C 7.65930 5.90835 1.80507 C -3.09911 -7.85420 2.78321 C -7.21249 3.66725 2.78850 H -3.53274 2.39570 2.26575 H 4.45278 3.68463 1.91639 H 5.05832 -2.81292 2.02950 H -2.18375 -4.09875 2.17491 H -5.60967 -7.11185 1.82508 H -5.99955 6.18004 2.85628 H 5.87843 8.03442 2.10674 H 7.86125 -6.41850 1.66240 H 9.35635 -4.29009 1.47839 H 7.80952 6.65889 1.02190 H -3.41410 -8.50668 1.96215 H -7.69049 4.35999 2.08880 C 6.61418 -3.99234 1.09270 C 5.27371 5.50962 1.09283 C -3.20275 -5.80341 1.31553 C -4.97130 3.89089 1.65679 C 4.46303 4.36755 1.07483 C 5.46851 -3.18548 1.09788 C -3.89173 3.02408 1.45838 C -2.45301 -4.62189 1.26446 C -3.24940 2.94274 0.21693 C 3.79997 -0.57386 -0.09535 C 4.82271 -2.83873 -0.09466 C 4.86045 1.41529 -0.17893 C 5.08788 0.07130 -0.18352 C 5.23241 6.35263 -0.02740 H 5.58864 2.21051 -0.24246 H 6.03662 -0.44182 -0.24823 H 5.85659 7.24135 -0.03208 C 7.09018 -4.43573 -0.14992 H 7.97951 -5.05838 -0.17152 H 0.32169 -5.21799 0.09356 C -2.04317 -4.07961 0.04286 C -2.27849 0.65109 -0.03742 C -0.79526 2.65237 0.09863 C -2.06306 2.03160 0.06436 C 0.17019 -2.97791 0.03297 C -0.60336 4.07718 0.23596 C 2.77967 2.84957 -0.01976 C 2.34953 -2.59930 -0.00948 N 2.80923 0.37711 -0.04121 H 2.96945 -4.75481 0.03783 C 3.59952 -1.96563 -0.06478 C 3.43142 1.60182 -0.07667 O -8.35722 2.00524 -0.40734 C 3.63806 4.07895 -0.02056 H -8.80990 -2.87147 -0.41952 C -5.78813 -0.36913 -0.46418 C -3.34827 -1.40744 -0.12061 H -6.21365 5.35897 0.71126 C -5.57314 -1.78201 -0.29897 N -7.41434 1.46865 -0.99101 H -9.19985 -0.42326 -0.75399 C -7.13197 0.06321 -0.67116 C 2.16819 -4.03007 0.03267 O -6.72097 1.99342 -1.85648 C -5.37940 4.67980 0.57107 C -6.68178 -2.67163 -0.29067 N -4.77813 0.52800 -0.36901 N -4.32262 -2.29495 -0.15108 C -8.19427 -0.80771 -0.62415 H -4.10007 -7.34201 0.11953 H -6.47288 -3.72913 -0.16187 C -3.58331 0.00590 -0.17485 C -3.51953 -6.42433 0.09842 C -1.23063 -2.81388 0.01690 C -7.96343 -2.19201 -0.43502 C -1.89819 -1.58352 -0.02788 H -1.39608 4.80095 0.34955 N -1.31424 -0.33490 -0.00395 N 0.42734 2.03013 0.00027 C 0.82756 -4.26459 0.06098 C 0.73775 4.30621 0.19865 C 1.38661 3.02617 0.04562 N 1.11323 -1.97870 -0.00057 H 1.24810 5.25434 0.28127 C -2.36487 -4.73440 -1.14985 C -3.68744 3.74098 -0.84348 C 5.32583 -3.30451 -1.31505 C 3.62347 4.94904 -1.11900 C -4.76732 4.62151 -0.68809 C -3.11425 -5.91716 -1.14511 C 4.42094 6.10019 -1.14337 C 6.47067 -4.11106 -1.36564 H -7.27555 5.95363 -1.02874 H -3.30962 -8.66738 -1.55077 H 6.58434 7.52533 -2.16816 H 9.15434 -4.41694 -2.04328 H 7.70074 -6.56850 -1.84626 H 4.64167 8.87633 -1.07801 H -5.17920 7.34463 -0.58700 H -5.49301 -7.25774 -1.70161 H -2.02934 -4.29625 -2.08287 H 4.80747 -3.02287 -2.22440 H 2.98153 4.70396 -1.95711 H -3.18151 3.65203 -1.79789 C -6.80709 5.50730 -1.91242 C -2.93268 -8.09633 -2.40587 C 5.86412 7.17203 -2.91366 C 8.49992 -4.09684 -2.86091 C -5.26191 5.53299 -1.82867 C 4.43217 7.07783 -2.33471 C 7.05916 -4.63493 -2.69034 C -3.50445 -6.65885 -2.43831 H -7.17632 4.48216 -2.00854 H -3.21038 -8.63968 -3.31764 H -1.83858 -8.08036 -2.34049 H 5.88875 7.87177 -3.75814 H 6.20675 6.19472 -3.27261 H 8.93506 -4.46199 -3.79937 H 8.50833 -3.00114 -2.88628 C 7.08953 -6.18195 -2.66859 C -4.79099 6.98007 -1.54490 C 3.98050 8.47789 -1.85469 C -5.04684 -6.72344 -2.54724 H -7.14311 6.08630 -2.78155 H -1.87156 -5.90134 -3.70053 H 3.77061 5.65497 -3.87425 H 6.20136 -3.10051 -4.01160 H -3.61705 5.17995 -3.25218 H -5.13993 7.66088 -2.33193 H 6.07943 -6.59210 -2.55550 H 7.51022 -6.56762 -3.60534 H 3.98317 9.18739 -2.69131 H 2.96517 8.44245 -1.44323 H -5.34454 -7.24478 -3.46558 H -5.47829 -5.71604 -2.57319 C -2.96600 -5.95987 -3.70159 C -4.70842 5.09517 -3.19961 C 3.48748 6.63250 -3.46769 C 6.23412 -4.19153 -3.91397 H -3.69659 7.03909 -1.50623 H -4.98605 4.06068 -3.42914 H -3.36257 -4.94371 -3.80674 H -3.26569 -6.52526 -4.59146 H 2.44548 6.57503 -3.13313 H 3.53087 7.35658 -4.28921 H 6.68730 -4.59100 -4.82838 H 5.20353 -4.56161 -3.86724 H -5.12081 5.73848 -3.98550 Zn 0.77752 0.02726 -0.01088 22 [PQ(5NO2)]Zn (9) charge= -1 spin= 2 H -5.59687 3.18290 5.04956 H 7.76964 -3.44846 4.33596 H 6.10016 -3.58750 3.76671 H 7.00365 4.95444 4.06675 H 5.29944 4.62570 3.72318 H -3.51239 -4.60136 3.94032 H -3.45702 -6.11052 4.86292 H -5.12833 2.02390 3.79620 H -4.47767 5.74377 3.74633 C 7.10892 -3.27073 3.47922 C 6.29524 4.69469 3.27118 C -5.05018 3.07213 4.10528 C -3.12128 -5.62474 3.93886 H -5.49789 -6.91363 3.73213 H -5.59024 -5.46697 2.70377 H 4.97137 7.11671 3.19787 H 6.67985 7.36239 3.61502 H 6.65399 -5.92088 2.85120 H 8.29234 -5.71783 3.50417 H -6.05587 5.56856 4.54243 H -3.99486 3.29079 4.30533 H 7.08655 -2.19063 3.29597 H 6.56671 3.70169 2.89588 H -2.02719 -5.57065 3.97022 H -7.66282 3.71353 3.82737 C -5.16604 -6.47426 2.78239 C 5.99020 7.12836 2.79394 C -5.52711 5.46963 3.58529 C 7.66053 -5.55241 2.62208 H 9.70854 -3.70449 2.82922 H 9.07050 -2.49961 1.69182 H 8.50174 6.03705 2.42574 H 8.07974 4.85616 1.16872 H -3.37176 -8.32731 3.77202 H -1.96234 -7.85610 2.79975 H -7.25217 2.65155 2.46129 C -3.62051 -6.42495 2.72004 C 7.62670 -4.04952 2.25439 C 6.34761 5.76223 2.16091 C -5.64310 4.02333 3.04759 C 9.06444 -3.56447 1.95175 C 7.79496 5.81570 1.61568 C -3.05820 -7.86239 2.82837 C -7.13738 3.66350 2.86453 H -3.47482 2.41576 2.27037 H 4.57399 3.61589 1.81492 H 5.29919 -2.51016 1.92604 H -2.13099 -4.09771 2.22281 H -5.58714 -7.07723 1.97064 H -5.95811 6.19665 2.88867 H 6.05016 7.94408 2.06546 H 8.06078 -6.16334 1.80590 H 9.51320 -4.11351 1.11713 H 7.91322 6.58864 0.84873 H -3.40886 -8.49983 2.00968 H -7.64015 4.34699 2.17288 C 6.74045 -3.84265 1.01031 C 5.37368 5.45661 1.00595 C -3.18104 -5.79432 1.38406 C -4.92081 3.91597 1.69040 C 4.55192 4.32317 0.99402 C 5.60013 -3.02906 1.02311 C -3.84636 3.04886 1.47253 C -2.43040 -4.61494 1.31848 C -3.22867 2.96115 0.21893 C 3.79402 -0.59429 -0.12167 C 4.81341 -2.85780 -0.12313 C 4.86523 1.39101 -0.23143 C 5.08418 0.04763 -0.23338 C 5.28619 6.33619 -0.08290 H 5.59964 2.17918 -0.31501 H 6.03082 -0.46860 -0.31244 H 5.91645 7.22100 -0.09080 C 7.06874 -4.48370 -0.19329 H 7.95052 -5.11741 -0.22230 H 0.29648 -5.22282 0.14133 C -2.06255 -4.05701 0.09030 C -2.26633 0.66860 -0.04915 C -0.77943 2.67599 0.07606 C -2.04623 2.04738 0.04838 C 0.16182 -2.98618 0.05426 C -0.58348 4.09396 0.21509 C 2.80277 2.84583 -0.05881 C 2.34228 -2.62416 -0.01206 N 2.80618 0.36826 -0.06237 H 2.94725 -4.78151 0.06453 C 3.59540 -1.97989 -0.08397 C 3.43602 1.59143 -0.10965 O -8.56086 1.91857 -0.79068 C 3.66976 4.06619 -0.06618 H -8.83000 -2.79823 -0.16853 C -5.78570 -0.31641 -0.44566 C -3.34329 -1.37266 -0.08469 H -6.18774 5.37829 0.76589 C -5.58239 -1.73306 -0.20426 N -7.44415 1.45629 -1.09606 H -9.20962 -0.37471 -0.67516 C -7.13393 0.10947 -0.67424 C 2.15494 -4.04630 0.05235 O -6.61879 2.06727 -1.78444 C -5.35378 4.70136 0.61201 C -6.68883 -2.60019 -0.11196 N -4.76433 0.56692 -0.38553 N -4.32633 -2.25996 -0.06442 C -8.21129 -0.76892 -0.53124 H -4.12841 -7.31871 0.20637 H -6.48749 -3.65059 0.07736 C -3.56371 0.02951 -0.17264 C -3.54318 -6.40391 0.17399 C -1.24366 -2.79653 0.04805 C -7.98703 -2.11784 -0.25285 C -1.89416 -1.56355 -0.00683 H -1.37144 4.82275 0.33375 N -1.28018 -0.31717 -0.00691 N 0.44703 2.05169 -0.03226 C 0.80518 -4.27112 0.09255 C 0.76332 4.32087 0.17229 C 1.40389 3.04175 0.01117 N 1.11438 -1.99449 -0.00058 H 1.27190 5.27000 0.25982 C -2.42813 -4.70252 -1.09495 C -3.69042 3.75718 -0.83251 C 5.17549 -3.51719 -1.30478 C 3.61354 4.97475 -1.13400 C -4.77128 4.63184 -0.66003 C -3.18088 -5.88199 -1.07651 C 4.41628 6.12106 -1.16249 C 6.30707 -4.34067 -1.36251 H -7.28770 5.97353 -0.93943 H -3.44791 -8.62130 -1.50160 H 6.53215 7.57767 -2.23550 H 8.88910 -4.84723 -2.26260 H 7.41018 -6.89043 -1.58911 H 4.63498 8.89216 -1.01886 H -5.16383 7.35818 -0.61022 H -5.60484 -7.16741 -1.57173 H -2.12786 -4.25115 -2.03356 H 4.55026 -3.37190 -2.17816 H 2.92885 4.75915 -1.94597 H -3.20783 3.65966 -1.79795 C -6.85572 5.49540 -1.82580 C -3.09121 -8.05195 -2.36670 C 5.77968 7.25141 -2.96149 C 8.15833 -4.63505 -3.05047 C -5.30748 5.51836 -1.80196 C 4.37490 7.13484 -2.32295 C 6.73193 -5.07920 -2.64729 C -3.62919 -6.60112 -2.36371 H -7.22812 4.46786 -1.87444 H -3.41698 -8.58097 -3.27172 H -1.99516 -8.06176 -2.34316 H 5.76839 7.98064 -3.78156 H 6.10511 6.28691 -3.36811 H 8.48237 -5.16086 -3.95776 H 8.18880 -3.55808 -3.25232 C 6.72362 -6.60578 -2.39368 C -4.81996 6.96968 -1.57604 C 3.94341 8.51891 -1.78168 C -5.17542 -6.62785 -2.42287 H -7.22246 6.04963 -2.69959 H -2.02150 -5.86534 -3.66948 H 3.64536 5.75911 -3.87390 H 5.77315 -3.72184 -4.08566 H -3.72283 5.11703 -3.28020 H -5.20133 7.63420 -2.36295 H 5.72120 -6.94920 -2.11328 H 7.02742 -7.14662 -3.29909 H 3.91237 9.25539 -2.59478 H 2.94567 8.46740 -1.33099 H -5.51586 -7.12505 -3.34052 H -5.58207 -5.61043 -2.41223 C -3.11641 -5.90064 -3.63697 C -4.81171 5.03979 -3.18180 C 3.38131 6.72412 -3.42700 C 5.78959 -4.78758 -3.83124 H -3.72445 7.02472 -1.58636 H -5.10313 4.00048 -3.36498 H -3.49247 -4.87477 -3.71590 H -3.45803 -6.44915 -4.52295 H 2.35586 6.65324 -3.04780 H 3.38836 7.47364 -4.22712 H 6.13124 -5.33479 -4.71775 H 4.76142 -5.10292 -3.62195 H -5.25388 5.66280 -3.96879 Zn 0.75580 0.02567 -0.02820 23 [PQ(NO2NH2)]2H (10) charge= 0 spin= 1 H 6.40004 -3.85153 4.35906 H -6.86339 -3.11306 4.34498 H 5.64668 6.10715 4.69488 H -5.05689 6.64834 4.69489 H 4.60273 -5.65290 4.35314 H -5.26799 -5.10278 4.36620 H 7.80159 6.37609 3.51925 H -7.19612 7.07600 3.52887 H 5.32343 4.60168 3.82644 H -4.85539 5.11658 3.83597 C 5.18928 5.68874 3.79120 C -4.63958 6.18996 3.79120 C 6.03483 -3.49729 3.38707 C -6.45651 -2.81015 3.37217 H 5.30284 -2.70507 3.57504 H -5.64637 -2.09715 3.55752 H -5.32145 8.80336 3.51884 H 6.06984 8.24679 3.52836 H -7.24605 -2.28327 2.82369 H 6.87968 -3.05116 2.84946 H -3.55229 6.32206 3.82588 H 4.11551 5.90256 3.83547 H -7.53008 -5.30416 3.41079 H 6.84189 -6.08788 3.40532 C -4.86917 -4.77188 3.39923 C 4.24998 -5.28183 3.38279 C 7.36064 5.99010 2.59201 C -6.79103 6.64774 2.60379 H 7.53477 4.90854 2.55805 H -7.04803 5.58240 2.58243 H -4.49978 -5.65316 2.86248 H 3.80272 -6.12170 2.83927 H -4.01135 -4.12121 3.59652 H 3.45898 -4.54919 3.57263 C 5.42301 -4.66822 2.58170 C -5.96603 -4.04762 2.58296 C -5.25788 6.84871 2.54328 C 5.84730 6.30777 2.54327 C 5.64316 7.84054 2.60304 C -4.93710 8.36142 2.59137 H -6.87164 -5.92959 1.89437 H 6.12801 -6.62940 1.88194 H 7.90113 6.44169 1.75350 H -7.30021 7.13019 1.76281 C 6.50600 -5.75151 2.41793 C -7.15660 -5.01232 2.42260 H -3.38471 4.79551 2.13316 H 3.79519 4.43342 2.13318 H 3.50943 -2.75607 2.13467 H -3.84194 -2.37879 2.13411 H 6.12536 8.35033 1.76229 H -5.38834 8.90254 1.75308 H 4.57734 8.09524 2.58051 H -3.85523 8.53316 2.55629 H 7.38438 -5.37409 1.88178 H -7.98845 -4.54980 1.87926 C 5.24857 5.76141 1.23240 C -4.71291 6.24873 1.23240 C 4.90012 -4.14388 1.22992 C -5.38379 -3.59464 1.22974 C 4.21493 4.81599 1.20990 C -3.76861 5.21408 1.20990 C 3.91087 -3.15241 1.20615 C -4.28499 -2.72668 1.20545 H 6.13678 -5.39009 0.00000 C 0.51660 -3.37119 0.00000 N 0.99955 -9.30260 0.00000 C -1.04237 -5.56055 0.00000 C -0.91959 -3.30175 0.00000 H -6.76184 -4.68361 0.00000 C 0.39533 -5.62400 0.00000 N -1.95522 -9.13323 0.00000 C -1.78820 -6.74794 0.00000 C 1.01081 -6.88626 0.00000 C 0.25695 -8.04674 0.00000 C -1.18846 -8.01169 0.00000 O 2.22864 -9.25756 0.00000 C 5.37435 -4.62330 0.00000 C -5.91131 -4.01580 0.00000 H 2.09164 -6.94508 0.00000 H -2.87110 -6.66141 0.00000 O 0.36831 -10.37415 0.00000 N 1.17731 -4.50601 0.00000 N -1.70010 -4.35935 0.00000 C -3.72380 -2.29941 0.00000 C 3.40395 -2.66312 0.00000 C 0.98759 -1.97665 0.00000 C -1.24665 -1.86680 0.00000 C 2.34307 -1.59562 0.00000 C -2.55517 -1.35069 0.00000 N -0.08851 -1.13420 0.00000 H -5.13364 -0.08338 0.00000 H 5.03718 -0.60166 0.00000 C -2.90726 0.01270 0.00000 C 2.83204 -0.27665 0.00000 C -4.24606 0.53053 0.00000 C 4.21800 0.10098 0.00000 N -2.06949 1.10303 0.00000 N 2.11122 0.89397 0.00000 H -1.05681 1.06861 0.00000 H 1.10047 0.96417 0.00000 C -4.17772 1.89789 0.00000 C 4.29091 1.46742 0.00000 C -2.79640 2.27519 0.00000 C 2.95487 1.98539 0.00000 H -4.99947 2.59861 0.00000 H 5.17992 2.08065 0.00000 N 0.12566 3.03685 0.00000 C 2.57943 3.33444 0.00000 C -2.28518 3.58023 0.00000 C 1.25156 3.80968 0.00000 C -0.91774 3.91971 0.00000 C -3.29467 4.69384 0.00000 C 3.69394 4.34283 0.00000 C -0.43908 5.29735 0.00000 C 0.91419 5.22882 0.00000 H -1.06436 6.17897 0.00000 H 1.62481 6.04322 0.00000 C 5.74111 6.21395 0.00000 C -5.16511 6.74161 0.00000 H -5.89913 7.54219 0.00000 H 6.54077 6.94899 0.00000 C -4.28499 -2.72668 -1.20545 C 3.91087 -3.15241 -1.20615 C 4.21493 4.81599 -1.20990 C -3.76861 5.21408 -1.20990 C 4.90012 -4.14388 -1.22992 C -5.38379 -3.59464 -1.22974 C 5.24857 5.76141 -1.23240 C -4.71291 6.24873 -1.23240 H -7.98845 -4.54980 -1.87926 H 7.38438 -5.37409 -1.88178 H -3.85523 8.53316 -2.55629 H 4.57734 8.09524 -2.58051 H 6.12536 8.35033 -1.76229 H -5.38834 8.90254 -1.75308 H -3.84194 -2.37879 -2.13411 H 3.50943 -2.75607 -2.13467 H 3.79519 4.43342 -2.13318 H -3.38471 4.79551 -2.13316 C 6.50600 -5.75151 -2.41793 C -7.15660 -5.01232 -2.42260 H -7.30021 7.13019 -1.76281 H 7.90113 6.44169 -1.75350 H 6.12801 -6.62940 -1.88194 H -6.87164 -5.92959 -1.89437 C -4.93710 8.36142 -2.59137 C 5.64316 7.84054 -2.60304 C 5.84730 6.30777 -2.54327 C -5.25788 6.84871 -2.54328 C 5.42301 -4.66822 -2.58170 C -5.96603 -4.04762 -2.58296 H 3.45898 -4.54919 -3.57263 H -4.01135 -4.12121 -3.59652 H -4.49978 -5.65316 -2.86248 H 3.80272 -6.12170 -2.83927 H -7.04803 5.58240 -2.58243 H 7.53477 4.90854 -2.55805 C -6.79103 6.64774 -2.60379 C 7.36064 5.99010 -2.59201 C 4.24998 -5.28183 -3.38279 C -4.86917 -4.77188 -3.39923 H 6.84189 -6.08788 -3.40532 H -7.53008 -5.30416 -3.41079 H 4.11551 5.90256 -3.83547 H -3.55229 6.32206 -3.82588 H -7.24605 -2.28327 -2.82369 H 6.87968 -3.05116 -2.84946 H 6.06984 8.24679 -3.52836 H -5.32145 8.80336 -3.51884 H -5.64637 -2.09715 -3.55752 H 5.30284 -2.70507 -3.57504 C -6.45651 -2.81015 -3.37217 C 6.03483 -3.49729 -3.38707 C 5.18928 5.68874 -3.79120 C -4.63958 6.18996 -3.79120 H 5.32343 4.60168 -3.82644 H -4.85539 5.11658 -3.83597 H 7.80159 6.37609 -3.51925 H -7.19612 7.07600 -3.52887 H -5.26799 -5.10278 -4.36620 H 4.60273 -5.65290 -4.35314 H 5.64668 6.10715 -4.69488 H -5.05689 6.64834 -4.69489 H 6.40004 -3.85153 -4.35906 H -6.86339 -3.11306 -4.34498 H -2.95894 -9.04804 0.00000 H -1.51025 -10.03854 0.00000 24 [PQ(NO2NH2)]2H (10) charge= -1 spin= 2 H 6.35798 -3.90721 4.37530 H -6.83189 -3.13815 4.35933 H 5.65923 6.10732 4.69524 H -5.05695 6.66811 4.69523 H 4.54307 -5.69549 4.33650 H -5.22513 -5.12206 4.35357 H 7.81604 6.37175 3.52143 H -7.19707 7.09790 3.53135 H 5.33208 4.60343 3.82273 H -4.85529 5.13704 3.83212 C 5.20137 5.69071 3.79026 C -4.64020 6.21038 3.79021 C 6.00888 -3.54442 3.39963 C -6.43753 -2.82817 3.38273 H 5.28503 -2.74338 3.58032 H -5.63178 -2.10872 3.56075 H -5.32056 8.82525 3.52196 H 6.08822 8.24780 3.53180 H -7.23683 -2.30568 2.84366 H 6.86552 -3.10664 2.87322 H -3.55284 6.34060 3.82272 H 4.12794 5.90551 3.83242 H -7.49450 -5.32768 3.41479 H 6.78667 -6.14320 3.40867 C -4.83552 -4.77858 3.38629 C 4.20331 -5.30854 3.36672 C 7.37339 5.98832 2.59317 C -6.79139 6.67063 2.60526 H 7.54342 4.90627 2.55704 H -7.04756 5.60521 2.58200 H -4.45924 -5.64901 2.83762 H 3.74677 -6.13317 2.80871 H -3.98253 -4.12161 3.58159 H 3.42144 -4.56649 3.55626 C 5.39030 -4.70223 2.58084 C -5.94304 -4.05672 2.58245 C -5.25823 6.87022 2.54271 C 5.86087 6.30921 2.54281 C 5.66094 7.84233 2.60564 C -4.93715 8.38270 2.59360 H -6.83815 -5.94132 1.89143 H 6.07675 -6.66633 1.87575 H 7.91471 6.43878 1.75439 H -7.30016 7.15326 1.76393 C 6.46215 -5.79711 2.42009 C -7.12798 -5.02900 2.42533 H -3.38609 4.81409 2.12906 H 3.80288 4.43900 2.12944 H 3.50120 -2.76738 2.13152 H -3.83058 -2.37493 2.13105 H 6.14355 8.35135 1.76444 H -5.38745 8.92425 1.75488 H 4.59544 8.09829 2.58237 H -3.85499 8.55241 2.55742 H 7.34863 -5.42669 1.89156 H -7.96531 -4.57003 1.88676 C 5.26096 5.76521 1.23111 C -4.71383 6.27065 1.23095 C 4.88424 -4.16395 1.22823 C -5.37233 -3.59270 1.22816 C 4.22488 4.82263 1.20776 C -3.77056 5.23521 1.20724 C 3.90523 -3.16322 1.20386 C -4.27786 -2.72022 1.20352 H 6.10632 -5.42804 0.00000 C 0.50622 -3.36195 0.00000 N 0.96274 -9.29782 0.00000 C -1.05317 -5.54743 0.00000 C -0.91976 -3.28399 0.00000 H -6.74603 -4.69136 0.00000 C 0.39280 -5.62445 0.00000 N -1.96052 -9.13469 0.00000 C -1.79409 -6.74647 0.00000 C 1.00076 -6.88155 0.00000 C 0.25003 -8.06496 0.00000 C -1.19543 -8.00626 0.00000 O 2.20974 -9.27444 0.00000 C 5.35621 -4.64884 0.00000 C -5.90070 -4.01648 0.00000 H 2.08086 -6.94436 0.00000 H -2.87826 -6.66338 0.00000 O 0.33137 -10.39554 0.00000 N 1.17529 -4.49587 0.00000 N -1.70903 -4.35828 0.00000 C -3.71454 -2.29099 0.00000 C 3.39715 -2.66899 0.00000 C 0.98460 -1.96172 0.00000 C -1.24021 -1.86232 0.00000 C 2.34160 -1.59788 0.00000 C -2.54617 -1.34232 0.00000 N -0.07975 -1.10236 0.00000 H -5.13119 -0.07795 0.00000 H 5.04646 -0.59983 0.00000 C -2.90811 0.02021 0.00000 C 2.84566 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-5.42669 -1.89156 H -3.85499 8.55241 -2.55742 H 4.59544 8.09829 -2.58237 H 6.14355 8.35135 -1.76444 H -5.38745 8.92425 -1.75488 H -3.83058 -2.37493 -2.13105 H 3.50120 -2.76738 -2.13152 H 3.80288 4.43900 -2.12944 H -3.38609 4.81409 -2.12906 C 6.46215 -5.79711 -2.42009 C -7.12798 -5.02900 -2.42533 H -7.30016 7.15326 -1.76393 H 7.91471 6.43878 -1.75439 H 6.07675 -6.66633 -1.87575 H -6.83815 -5.94132 -1.89143 C -4.93715 8.38270 -2.59360 C 5.66094 7.84233 -2.60564 C 5.86087 6.30921 -2.54281 C -5.25823 6.87022 -2.54271 C 5.39030 -4.70223 -2.58084 C -5.94304 -4.05672 -2.58245 H 3.42144 -4.56649 -3.55626 H -3.98253 -4.12161 -3.58159 H -4.45924 -5.64901 -2.83762 H 3.74677 -6.13317 -2.80871 H -7.04756 5.60521 -2.58200 H 7.54342 4.90627 -2.55704 C -6.79139 6.67063 -2.60526 C 7.37339 5.98832 -2.59317 C 4.20331 -5.30854 -3.36672 C -4.83552 -4.77858 -3.38629 H 6.78667 -6.14320 -3.40867 H -7.49450 -5.32768 -3.41479 H 4.12794 5.90551 -3.83242 H -3.55284 6.34060 -3.82272 H -7.23683 -2.30568 -2.84366 H 6.86552 -3.10664 -2.87322 H 6.08822 8.24780 -3.53180 H -5.32056 8.82525 -3.52196 H -5.63178 -2.10872 -3.56075 H 5.28503 -2.74338 -3.58032 C -6.43753 -2.82817 -3.38273 C 6.00888 -3.54442 -3.39963 C 5.20137 5.69071 -3.79026 C -4.64020 6.21038 -3.79021 H 5.33208 4.60343 -3.82273 H -4.85529 5.13704 -3.83212 H 7.81604 6.37175 -3.52143 H -7.19707 7.09790 -3.53135 H -5.22513 -5.12206 -4.35357 H 4.54307 -5.69549 -4.33650 H 5.65923 6.10732 -4.69524 H -5.05695 6.66811 -4.69523 H 6.35798 -3.90721 -4.37530 H -6.83189 -3.13815 -4.35933 H -2.96392 -9.05502 0.00000 H -1.48325 -10.02711 0.00000 25 [PQ(NO2NH2)]2H (10) charge= 0 spin= 2 TBA ion pair H -2.71560 5.19952 4.61049 H 1.10405 -7.60650 4.30950 H 7.00614 6.79194 4.65841 H 10.21880 -3.40955 4.44763 H -4.10095 3.05800 4.56164 H -1.18413 -6.50934 4.51910 H 6.85051 8.93314 3.44198 H 11.03751 -5.44875 3.31569 H 5.62256 6.13866 3.77300 H 8.63114 -3.59427 3.69370 C 6.71394 6.23888 3.75886 C 9.62265 -3.14452 3.56742 C -2.30462 4.94092 3.62695 C 1.23935 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0.42382 0.11432 C 0.79405 -1.74201 0.08737 C 0.28914 1.83059 0.11885 C 1.58059 -2.90854 0.04890 N 1.25694 -0.44832 0.07723 H 3.37278 -5.15188 -0.03620 H 0.68498 4.67813 0.13238 C 2.98609 -2.95673 -0.00218 C 1.47146 2.59083 0.09104 C 3.77977 -4.15241 -0.04030 C 1.54479 4.02645 0.10219 N 3.86972 -1.90266 -0.02276 N 2.76841 2.13685 0.05044 H 3.62115 -0.92062 -0.00338 H 3.05660 1.16565 0.03284 C 5.09926 -3.79057 -0.07972 C 2.86300 4.38944 0.06768 C 5.16877 -2.36036 -0.07012 C 3.65369 3.19456 0.03455 H 5.96080 -4.44074 -0.11250 H 3.27320 5.38840 0.06425 N 5.28276 0.65755 -0.04325 C 5.05091 3.11830 -0.00915 C 6.33407 -1.57948 -0.10031 C 5.79743 1.92163 -0.04609 C 6.36924 -0.17221 -0.08670 C 7.63868 -2.32404 -0.14843 C 5.79731 4.42256 -0.01871 C 7.61269 0.59136 -0.11872 C 7.25652 1.89713 -0.09168 H 8.60665 0.16896 -0.15525 H 7.89860 2.76627 -0.10133 C 7.18400 6.82227 -0.03553 C 10.04696 -3.69238 -0.23758 H 10.99039 -4.22878 -0.27222 H 7.73048 7.76050 -0.04183 C 0.53950 -4.86532 -1.14290 C 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-2.77846 C 6.68460 8.30226 -2.67539 C -3.73607 3.05430 -3.20245 C -1.48497 -5.85172 -3.22145 H -5.05255 5.42929 -3.12622 H -1.35666 -8.56362 -3.32614 H 7.31949 5.08626 -3.83514 H 9.02666 -2.39055 -4.07104 H 1.53589 -7.57097 -2.92218 H -2.07982 6.05504 -2.55150 H 9.18307 7.49774 -3.53531 H 11.86415 -3.54388 -3.89194 H 1.27773 -5.95411 -3.59359 H -1.43229 4.61378 -3.34735 C 0.79595 -6.91757 -3.39833 C -2.35297 5.16373 -3.12773 C 6.87831 6.08930 -3.82087 C 9.15105 -3.47668 -3.99420 H 5.78879 5.98489 -3.87842 H 8.15562 -3.93372 -3.95603 H 6.99443 8.79450 -3.60510 H 10.61183 -5.75069 -3.72024 H -1.77252 -6.28090 -4.18916 H -4.18086 3.36194 -4.15701 H 7.20839 6.60685 -4.72840 H 9.63505 -3.81884 -4.91570 H -2.77937 5.49410 -4.08286 H 0.52758 -7.35822 -4.36627 H -5.81404 -4.97484 0.40255 H -7.10476 -3.79502 0.44814 N -10.97991 0.41504 0.03206 C -10.90291 -0.92004 -0.73357 C -10.45134 0.16202 1.45827 C -10.04704 1.42831 -0.63806 H -10.78129 -3.41769 -4.68695 H -11.82866 -2.79218 -2.50974 C -10.72933 -2.38482 -4.32853 H -10.08320 -2.92455 -2.33554 H -11.52434 -1.81893 -4.82806 C -10.87749 -2.32845 -2.80474 H -9.76805 -1.96819 -4.65081 H -11.77587 -1.49218 -0.41006 C -10.81914 -0.88793 -2.26294 H -10.00605 -1.41435 -0.35287 H -11.62586 -0.30303 -2.71438 H -9.87464 -0.43393 -2.58130 H -10.56224 -2.25150 5.46674 H -8.06357 5.66855 -0.73139 H -10.58292 -0.12044 4.16528 H -9.35162 3.81096 -1.79168 C -11.03484 -2.21254 4.48034 C -8.74479 5.05782 -0.13052 H -9.36440 -1.21936 3.52941 H -7.98859 3.17432 -0.87837 H -12.11257 -2.08133 4.63262 H -9.68985 5.60578 -0.03705 C -10.44706 -1.07512 3.63934 C -8.95528 3.68422 -0.77499 H -10.88004 -3.18471 3.99800 H -8.31060 4.96387 0.87153 H -10.59351 1.09967 1.99897 H -10.41164 1.55652 -1.65662 C -11.08671 -0.98748 2.24072 C -9.91151 2.79227 0.03934 H -9.37979 -0.00957 1.33816 H -9.07386 0.93207 -0.67475 H -12.16885 -0.84908 2.35538 H -10.88309 3.29591 0.12128 H -10.93181 -1.94136 1.72646 H -9.51151 2.68757 1.05334 C -12.40928 0.93505 0.14937 H -12.96656 0.15301 0.66950 H -12.35357 1.79595 0.82013 H -12.56114 2.02888 -1.72975 H -13.32592 0.43946 -1.75393 C -13.14790 1.32223 -1.13152 C -14.50251 1.96684 -0.78448 H -14.33180 2.86185 -0.17085 H -15.08811 1.27439 -0.16461 H -14.75985 3.05807 -2.65835 H -15.53210 1.46354 -2.64395 C -15.30749 2.34455 -2.03173 H -16.25930 2.80769 -1.75412 26 [PQ(6NO2)]2H (11) charge= 0 spin= 1 H 6.97521 -3.03831 4.34484 H -6.25071 -4.15353 4.35944 H 4.87912 6.69096 4.69484 H -5.80154 5.82193 4.69483 H 5.42605 -5.06491 4.36530 H -4.40308 -5.90315 4.35268 H 7.00040 7.19247 3.52884 H -7.96434 6.02109 3.51941 H 4.72641 5.15415 3.83498 H -5.43285 4.32650 3.82723 C 4.47584 6.22000 3.79129 C -5.33187 5.41715 3.79128 C 6.56076 -2.74441 3.37253 C -5.89444 -3.78824 3.38832 H 5.73384 -2.05109 3.55877 H -5.18355 -2.97745 3.57789 H -6.29327 7.94582 3.52877 H 5.06832 8.85492 3.51947 H -6.75041 -3.36403 2.85064 H 7.33737 -2.19876 2.82397 H -4.26511 5.66367 3.83513 H 3.38485 6.31679 3.82740 H -6.63055 -6.39981 3.40533 H 7.69171 -5.21350 3.41030 C -4.06140 -5.52323 3.38187 C 5.01943 -4.74274 3.39872 C 6.61033 6.75067 2.60372 C -7.51159 5.64984 2.59187 H 6.90330 5.69468 2.58237 H -7.65128 4.56333 2.55722 H -3.59242 -6.35149 2.83876 H 4.67126 -5.63245 2.86178 H -3.28975 -4.76991 3.57104 H 4.14669 -4.11230 3.59712 C 6.09946 -3.99283 2.58304 C -5.25142 -4.94152 2.58186 C -6.00904 6.01530 2.54339 C 5.07125 6.89961 2.54341 C 4.69935 8.40061 2.59177 C -5.85350 7.55377 2.60350 H -5.90329 -6.92098 1.88130 H 7.04841 -5.85311 1.89347 H 7.10294 7.25034 1.76296 H -8.06611 6.08480 1.75373 C 7.31192 -4.92987 2.42213 C -6.30448 -6.05394 2.41798 H -3.90027 4.20508 2.13330 H 3.26453 4.78786 2.13329 H 3.93848 -2.37205 2.13442 H -3.39701 -2.97222 2.13492 H 5.13234 8.95687 1.75376 H -6.35142 8.04832 1.76285 H 3.61229 8.53551 2.55650 H -4.79628 7.84211 2.58151 H 8.13307 -4.44759 1.87968 H -7.19324 -5.70021 1.88273 C 4.54630 6.28212 1.23249 C -5.39341 5.48815 1.23249 C 5.50729 -3.55273 1.22989 C -4.74406 -4.40220 1.23005 C 3.63504 5.21824 1.20998 C -4.33144 4.57467 1.20999 C 4.38905 -2.70981 1.20567 C -3.78546 -3.38105 1.20631 H 6.90758 -4.61232 0.00000 C 1.04576 -3.37676 0.00000 C -0.19952 -5.74333 0.00000 C -0.38483 -3.49258 0.00000 H -5.94122 -5.68615 0.00000 C 1.23209 -5.62884 0.00000 N -0.60103 -9.47139 0.00000 C -0.79388 -7.02829 0.00000 C 2.02400 -6.80922 0.00000 C 1.43350 -8.04933 0.00000 C 0.01984 -8.13718 0.00000 O -1.83007 -9.53602 0.00000 C 6.04376 -3.96197 0.00000 C -5.20317 -4.89590 0.00000 H 3.10293 -6.69075 0.00000 H -1.87305 -7.11728 0.00000 O 0.14974 -10.44800 0.00000 N 1.85358 -4.41722 0.00000 N -1.01247 -4.64842 0.00000 C -3.29404 -2.87663 0.00000 C 3.81849 -2.29587 0.00000 C 1.33048 -1.93497 0.00000 C -0.89962 -2.11431 0.00000 C 2.62415 -1.37992 0.00000 C -2.26675 -1.77682 0.00000 N 0.15100 -1.23936 0.00000 H -4.98972 -0.86493 0.00000 H 5.16287 -0.03550 0.00000 C -2.79550 -0.47357 0.00000 C 2.93416 -0.00761 0.00000 C -4.19194 -0.13808 0.00000 C 4.25693 0.55106 0.00000 N -2.10996 0.71851 0.00000 N 2.06332 1.05695 0.00000 H -1.10175 0.81944 0.00000 H 1.05212 0.99226 0.00000 C -4.30588 1.22560 0.00000 C 4.14681 1.91528 0.00000 C -2.98597 1.78333 0.00000 C 2.75406 2.25016 0.00000 H -5.21312 1.81144 0.00000 H 4.94660 2.64089 0.00000 N -0.18966 2.92089 0.00000 C 2.20331 3.53902 0.00000 C -2.65147 3.14391 0.00000 C 0.82573 3.83530 0.00000 C -1.33916 3.65874 0.00000 C -3.79635 4.11784 0.00000 C 3.17774 4.68355 0.00000 C -1.04547 5.08805 0.00000 C 0.30461 5.19812 0.00000 H -1.78084 5.88009 0.00000 H 0.90241 6.09858 0.00000 C 4.98267 6.78888 0.00000 C -5.89931 5.92551 0.00000 H -6.72080 6.63589 0.00000 H 5.69096 7.61218 0.00000 C -3.78546 -3.38105 -1.20631 C 4.38905 -2.70981 -1.20567 C 3.63504 5.21824 -1.20998 C -4.33144 4.57467 -1.20999 C 5.50729 -3.55273 -1.22989 C -4.74406 -4.40220 -1.23005 C 4.54630 6.28212 -1.23249 C -5.39341 5.48815 -1.23249 H -7.19324 -5.70021 -1.88273 H 8.13307 -4.44759 -1.87968 H -4.79628 7.84211 -2.58151 H 3.61229 8.53551 -2.55650 H 5.13234 8.95687 -1.75376 H -6.35142 8.04832 -1.76285 H -3.39701 -2.97222 -2.13492 H 3.93848 -2.37205 -2.13442 H 3.26453 4.78786 -2.13329 H -3.90027 4.20508 -2.13330 C 7.31192 -4.92987 -2.42213 C -6.30448 -6.05394 -2.41798 H -8.06611 6.08480 -1.75373 H 7.10294 7.25034 -1.76296 H 7.04841 -5.85311 -1.89347 H -5.90329 -6.92098 -1.88130 C -5.85350 7.55377 -2.60350 C 4.69935 8.40061 -2.59177 C 5.07125 6.89961 -2.54341 C -6.00904 6.01530 -2.54339 C 6.09946 -3.99283 -2.58304 C -5.25142 -4.94152 -2.58186 H 4.14669 -4.11230 -3.59712 H -3.28975 -4.76991 -3.57104 H -3.59242 -6.35149 -2.83876 H 4.67126 -5.63245 -2.86178 H -7.65128 4.56333 -2.55722 H 6.90330 5.69468 -2.58237 C -7.51159 5.64984 -2.59187 C 6.61033 6.75067 -2.60372 C 5.01943 -4.74274 -3.39872 C -4.06140 -5.52323 -3.38187 H 7.69171 -5.21350 -3.41030 H -6.63055 -6.39981 -3.40533 H 3.38485 6.31679 -3.82740 H -4.26511 5.66367 -3.83513 H -6.75041 -3.36403 -2.85064 H 7.33737 -2.19876 -2.82397 H 5.06832 8.85492 -3.51947 H -6.29327 7.94582 -3.52877 H -5.18355 -2.97745 -3.57789 H 5.73384 -2.05109 -3.55877 C -5.89444 -3.78824 -3.38832 C 6.56076 -2.74441 -3.37253 C 4.47584 6.22000 -3.79129 C -5.33187 5.41715 -3.79128 H 4.72641 5.15415 -3.83498 H -5.43285 4.32650 -3.82723 H 7.00040 7.19247 -3.52884 H -7.96434 6.02109 -3.51941 H -4.40308 -5.90315 -4.35268 H 5.42605 -5.06491 -4.36530 H 4.87912 6.69096 -4.69484 H -5.80154 5.82193 -4.69483 H 6.97521 -3.03831 -4.34484 H -6.25071 -4.15353 -4.35944 H 2.01560 -8.96204 0.00000 27 [PQ(6NO2)]2H (11) charge= -1 spin= 2 H 6.94790 -3.05102 4.35995 H -6.21381 -4.20147 4.37358 H 4.87638 6.71303 4.69520 H -5.81567 5.81703 4.69523 H 5.39847 -5.08015 4.35267 H -4.35351 -5.94160 4.33949 H 6.99737 7.22054 3.53110 H -7.98236 6.00327 3.52241 H 4.72503 5.17693 3.83056 H -5.43916 4.32362 3.82455 C 4.47397 6.24249 3.79024 C -5.34512 5.41466 3.79031 C 6.54503 -2.75181 3.38351 C -5.87199 -3.83062 3.39841 H 5.71883 -2.05595 3.56164 H -5.16791 -3.01236 3.57979 H -6.32212 7.93839 3.53138 H 5.06148 8.87992 3.52274 H -6.73796 -3.41403 2.87020 H 7.32916 -2.20653 2.84482 H -4.27944 5.66538 3.83077 H 3.38286 6.33596 3.82441 H -6.58569 -6.44711 3.40981 H 7.67264 -5.22061 3.41492 C -4.02312 -5.54887 3.36883 C 4.99932 -4.74713 3.38568 C 6.60713 6.77897 2.60510 C -7.52691 5.63515 2.59414 H 6.90075 5.72326 2.58193 H -7.65866 4.54776 2.55856 H -3.54660 -6.36404 2.81343 H 4.64871 -5.62800 2.83663 H -3.25921 -4.78790 3.55693 H 4.12790 -4.11480 3.58176 C 6.08625 -3.99364 2.58259 C -5.22428 -4.97340 2.58115 C -6.02658 6.00901 2.54292 C 5.06787 6.92420 2.54278 C 4.69355 8.42441 2.59436 C -5.88069 7.54822 2.60529 H -5.86161 -6.95530 1.87853 H 7.03503 -5.85185 1.89088 H 7.09845 7.27931 1.76378 H -8.08392 6.06598 1.75528 C 7.29831 -4.93199 2.42538 C -6.26851 -6.09478 2.42106 H -3.90921 4.20635 2.12932 H 3.26454 4.80757 2.12886 H 3.93152 -2.36644 2.13108 H -3.38932 -2.98764 2.13139 H 5.12419 8.98168 1.75557 H -6.38103 8.03983 1.76413 H 3.60605 8.55564 2.55861 H -4.82485 7.84142 2.58201 H 8.12253 -4.44870 1.88783 H -7.16324 -5.74717 1.89097 C 4.54419 6.30660 1.23093 C -5.40898 5.48539 1.23113 C 5.50330 -3.54523 1.22825 C -4.73111 -4.42383 1.22825 C 3.63514 5.24101 1.20709 C -4.34338 4.57633 1.20773 C 4.38682 -2.70097 1.20354 C -3.78040 -3.39614 1.20369 H 6.90321 -4.60993 0.00000 C 1.05218 -3.36175 0.00000 C -0.19049 -5.74738 0.00000 C -0.37204 -3.48749 0.00000 H -5.91766 -5.72150 0.00000 C 1.24783 -5.61961 0.00000 N -0.56604 -9.46448 0.00000 C -0.77547 -7.02379 0.00000 C 2.03473 -6.80956 0.00000 C 1.44723 -8.05061 0.00000 C 0.03471 -8.15716 0.00000 O -1.80849 -9.54697 0.00000 C 6.04197 -3.95564 0.00000 C -5.18918 -4.92204 0.00000 H 3.11450 -6.69143 0.00000 H -1.85423 -7.11451 0.00000 O 0.18301 -10.46233 0.00000 N 1.86965 -4.41843 0.00000 N -1.00691 -4.63949 0.00000 C -3.28631 -2.88715 0.00000 C 3.81272 -2.28653 0.00000 C 1.32789 -1.93514 0.00000 C -0.89612 -2.10183 0.00000 C 2.61696 -1.37266 0.00000 C -2.26460 -1.78384 0.00000 N 0.14153 -1.21294 0.00000 H -4.99983 -0.86756 0.00000 H 5.16125 -0.03001 0.00000 C -2.81022 -0.47727 0.00000 C 2.93617 -0.00074 0.00000 C -4.19967 -0.14299 0.00000 C 4.25449 0.55607 0.00000 N -2.12406 0.71402 0.00000 N 2.06607 1.07250 0.00000 H -1.11384 0.80063 0.00000 H 1.05464 1.00316 0.00000 C -4.31189 1.22978 0.00000 C 4.14773 1.92502 0.00000 C -2.99933 1.78360 0.00000 C 2.75672 2.26388 0.00000 H -5.22119 1.81338 0.00000 H 4.95128 2.64711 0.00000 N -0.19035 2.93604 0.00000 C 2.20227 3.55489 0.00000 C -2.65388 3.14990 0.00000 C 0.82010 3.84898 0.00000 C -1.35159 3.67030 0.00000 C -3.80224 4.11966 0.00000 C 3.17410 4.70033 0.00000 C -1.05835 5.09780 0.00000 C 0.29366 5.21083 0.00000 H -1.79277 5.89190 0.00000 H 0.88697 6.11527 0.00000 C 4.98116 6.81654 0.00000 C -5.91848 5.92233 0.00000 H -6.74357 6.62946 0.00000 H 5.68839 7.64161 0.00000 C -3.78040 -3.39614 -1.20369 C 4.38682 -2.70097 -1.20354 C 3.63514 5.24101 -1.20709 C -4.34338 4.57633 -1.20773 C 5.50330 -3.54523 -1.22825 C -4.73111 -4.42383 -1.22825 C 4.54419 6.30660 -1.23093 C -5.40898 5.48539 -1.23113 H -7.16324 -5.74717 -1.89097 H 8.12253 -4.44870 -1.88783 H -4.82485 7.84142 -2.58201 H 3.60605 8.55564 -2.55861 H 5.12419 8.98168 -1.75557 H -6.38103 8.03983 -1.76413 H -3.38932 -2.98764 -2.13139 H 3.93152 -2.36644 -2.13108 H 3.26454 4.80757 -2.12886 H -3.90921 4.20635 -2.12932 C 7.29831 -4.93199 -2.42538 C -6.26851 -6.09478 -2.42106 H -8.08392 6.06598 -1.75528 H 7.09845 7.27931 -1.76378 H 7.03503 -5.85185 -1.89088 H -5.86161 -6.95530 -1.87853 C -5.88069 7.54822 -2.60529 C 4.69355 8.42441 -2.59436 C 5.06787 6.92420 -2.54278 C -6.02658 6.00901 -2.54292 C 6.08625 -3.99364 -2.58259 C -5.22428 -4.97340 -2.58115 H 4.12790 -4.11480 -3.58176 H -3.25921 -4.78790 -3.55693 H -3.54660 -6.36404 -2.81343 H 4.64871 -5.62800 -2.83663 H -7.65866 4.54776 -2.55856 H 6.90075 5.72326 -2.58193 C -7.52691 5.63515 -2.59414 C 6.60713 6.77897 -2.60510 C 4.99932 -4.74713 -3.38568 C -4.02312 -5.54887 -3.36883 H 7.67264 -5.22061 -3.41492 H -6.58569 -6.44711 -3.40981 H 3.38286 6.33596 -3.82441 H -4.27944 5.66538 -3.83077 H -6.73796 -3.41403 -2.87020 H 7.32916 -2.20653 -2.84482 H 5.06148 8.87992 -3.52274 H -6.32212 7.93839 -3.53138 H -5.16791 -3.01236 -3.57979 H 5.71883 -2.05595 -3.56164 C -5.87199 -3.83062 -3.39841 C 6.54503 -2.75181 -3.38351 C 4.47397 6.24249 -3.79024 C -5.34512 5.41466 -3.79031 H 4.72503 5.17693 -3.83056 H -5.43916 4.32362 -3.82455 H 6.99737 7.22054 -3.53110 H -7.98236 6.00327 -3.52241 H -4.35351 -5.94160 -4.33949 H 5.39847 -5.08015 -4.35267 H 4.87638 6.71303 -4.69520 H -5.81567 5.81703 -4.69523 H 6.94790 -3.05102 -4.35995 H -6.21381 -4.20147 -4.37358 H 2.03426 -8.96073 0.00000 28 [PQ(6NO2)]2H (11) charge= 0 spin= 2 TBA ion pair H 0.91906 -7.53469 4.40592 H -2.44353 5.58068 4.49958 H 10.02056 -3.68378 4.49711 H 6.13583 7.34770 4.40941 H -1.33633 -6.37082 4.61394 H -3.87589 3.47444 4.65842 H 10.81752 -5.71218 3.33123 H 6.25384 9.30446 2.89931 H 8.44598 -3.81255 3.70546 H 4.94704 6.56748 3.35981 C 9.44996 -3.38309 3.61143 C 6.02076 6.67564 3.55176 C 1.06335 -7.05447 3.43053 C -2.08199 5.24502 3.51996 H 1.60710 -6.11883 3.59741 H -1.15924 4.67856 3.68214 H 8.35954 8.05394 3.60168 H 12.13529 -3.53202 3.23256 H -1.82949 6.13289 2.92915 H 1.69986 -7.70728 2.82234 H 6.41681 5.69670 3.84478 H 9.35883 -2.29115 3.63318 H -4.77332 5.55611 3.68291 H -1.15478 -8.61381 3.59923 C -3.49478 3.16036 3.67896 C -1.17142 -5.90085 3.63669 C 10.28483 -5.41595 2.41952 C 6.16816 8.64892 2.02431 H 9.29346 -5.88314 2.43908 H 5.10662 8.57013 1.76237 H -4.25880 2.53739 3.19897 H -2.15020 -5.71934 3.17732 H -2.61425 2.53292 3.84997 H -0.69930 -4.92842 3.81043 C -0.30076 -6.81353 2.74044 C -3.16209 4.39538 2.80806 C 6.76693 7.25664 2.33537 C 10.16986 -3.87488 2.34118 C 11.58776 -3.25560 2.32343 C 8.25822 7.41288 2.71767 H -5.25792 4.69653 2.21456 H -2.00484 -8.07103 2.14763 H 10.83217 -5.82895 1.56574 H 6.68211 9.13883 1.19076 C -1.01439 -8.17217 2.60643 C -4.43731 5.25128 2.68524 H 5.43787 4.80747 1.99717 H 7.76579 -2.46306 2.00591 H 0.88727 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7.82945 -2.97235 C 10.08524 -5.50222 -2.77567 C -1.66292 -5.80010 -3.13385 C -3.85337 2.94199 -3.09279 H -1.61854 -8.51418 -3.20066 H -5.12257 5.34170 -3.12508 H 9.02642 -2.43204 -4.01824 H 8.15308 4.49248 -3.52199 H -2.10929 5.94083 -2.72485 H 1.30814 -7.60218 -2.82437 H 11.83898 -3.63705 -3.80982 H 9.95434 6.94824 -3.17905 H -1.53248 4.43621 -3.45518 H 1.09255 -5.98783 -3.51696 C -2.42939 5.02128 -3.22780 C 0.58471 -6.93451 -3.30606 C 9.12961 -3.52174 -3.96381 C 7.73437 5.48205 -3.73734 H 8.12551 -3.96101 -3.95474 H 6.67841 5.35717 -4.00320 H 10.54469 -5.82601 -3.71736 H 7.84256 8.19244 -3.87904 H -4.32989 3.19155 -4.04906 H -1.97036 -6.23633 -4.09223 H 9.62488 -3.85196 -4.88366 H 8.25177 5.87357 -4.62015 H 0.29865 -7.38092 -4.26631 H -2.89541 5.30001 -4.18081 H -6.05907 -3.57399 0.43444 N -11.14954 0.22571 -0.01675 C -10.91862 -1.09829 -0.78000 C -10.60230 0.03988 1.41063 C -10.33999 1.34389 -0.68218 H -10.36357 -3.54614 -4.72814 H -11.56521 -3.04409 -2.59541 C -10.44175 -2.51583 -4.36737 H -9.82397 -3.00278 -2.35105 H -11.27521 -2.03995 -4.89719 C -10.65401 -2.48604 -2.85096 H -9.52123 -1.99281 -4.65149 H -11.76172 -1.73882 -0.51192 C -10.76146 -1.05007 -2.30268 H -10.01105 -1.52753 -0.34979 H -11.60151 -0.54432 -2.78902 H -9.85263 -0.50522 -2.57905 H -10.41685 -2.41163 5.39364 H -8.95670 5.81384 -0.83966 H -10.45487 -0.27578 4.09592 H -9.94289 3.76577 -1.88159 C -10.98292 -2.34144 4.45948 C -9.56840 5.12934 -0.24382 H -9.35967 -1.43508 3.35032 H -8.52795 3.35686 -0.92036 H -12.03071 -2.14946 4.71889 H -10.58359 5.54109 -0.20097 C -10.41776 -1.23580 3.56294 C -9.56060 3.72398 -0.85249 H -10.93272 -3.31889 3.96572 H -9.16488 5.12399 0.77544 H -10.78930 0.98116 1.93001 H -10.69796 1.41026 -1.70897 C -11.17859 -1.11640 2.22906 C -10.39815 2.72580 -0.03151 H -9.52454 -0.07868 1.28685 H -9.31011 0.97835 -0.69807 H -12.24262 -0.95701 2.44141 H -11.43091 3.09193 0.02698 H -11.09054 -2.06739 1.69389 H -10.00347 2.70123 0.98951 C -12.63202 0.57271 0.08603 H -13.10098 -0.27721 0.58437 H -12.68904 1.42376 0.76904 H -12.89146 1.69376 -1.76433 H -13.41691 0.01281 -1.85959 C -13.38472 0.89004 -1.20528 C -14.82889 1.31976 -0.88386 H -14.80923 2.20484 -0.23364 H -15.32635 0.52597 -0.31024 H -15.18818 2.44175 -2.72249 H -15.70861 0.74956 -2.79938 C -15.64109 1.62703 -2.14581 H -16.66096 1.92880 -1.88809 29 [PQ(NO2)2]2H (12) charge= 0 spin= 1 planar H 4.35362 6.63139 -3.31800 H 4.35362 -6.63139 -3.31800 H 4.69494 5.35785 6.58674 H 4.69494 -5.35785 6.58674 H 4.35773 4.91954 -5.20153 H 4.35773 -4.91954 -5.20153 H 3.52327 7.50661 6.93465 H 3.52327 -7.50661 6.93465 H 3.83176 5.09504 5.06692 H 3.83176 -5.09504 5.06692 C 3.79135 4.91998 6.14795 C 3.79135 -4.91998 6.14795 C 3.38189 6.24746 -2.98376 C 3.38189 -6.24746 -2.98376 H 3.57065 5.48081 -2.22492 H 3.57065 -5.48081 -2.22492 H 3.52290 -5.70253 8.73544 H 3.52290 5.70253 8.73544 H 2.84093 -7.06963 -2.50075 H 2.84093 7.06963 -2.50075 H 3.83116 -3.83869 6.32141 H 3.83116 3.83869 6.32141 H 3.40510 -7.17295 -5.53490 H 3.40510 7.17295 -5.53490 C 3.38817 -4.54680 -4.84892 C 3.38817 4.54680 -4.84892 C 2.59744 7.08276 6.52686 C 2.59744 -7.08276 6.52686 H 2.57032 7.29854 5.45258 H 2.57032 -7.29854 5.45258 H 2.84809 -4.13701 -5.70989 H 2.84809 4.13701 -5.70989 H 3.58000 -3.72438 -4.15214 H 3.58000 3.72438 -4.15214 C 2.58193 5.68803 -4.18445 C 2.58193 -5.68803 -4.18445 C 2.54330 -5.55846 6.78685 C 2.54330 5.55846 6.78685 C 2.59679 5.29616 8.31078 C 2.59679 -5.29616 8.31078 H 1.88603 -6.48049 -6.11363 H 1.88603 6.48049 -6.11363 H 1.75747 7.60780 6.99372 H 1.75747 -7.60780 6.99372 C 2.41781 6.81919 -5.21731 C 2.41781 -6.81919 -5.21731 H 2.13380 -3.59373 4.82142 H 2.13380 3.59373 4.82142 H 2.13546 3.68090 -2.37166 H 2.13546 -3.68090 -2.37166 H 1.75708 5.76306 8.83622 H 1.75708 -5.76306 8.83622 H 2.56849 4.22158 8.52478 H 2.56849 -4.22158 8.52478 H 1.87797 7.67786 -4.80189 H 1.87797 -7.67786 -4.80189 C 1.23259 4.98572 6.21310 C 1.23259 -4.98572 6.21310 C 1.23022 5.13820 -3.68840 C 1.23022 -5.13820 -3.68840 C 1.21024 3.99558 5.22216 C 1.21024 -3.99558 5.22216 C 1.20656 4.10048 -2.74765 C 1.20656 -4.10048 -2.74765 H 0.00000 6.43579 -4.87016 C 0.00000 0.72069 -3.13232 N 0.00000 1.67657 -9.00590 C 0.00000 -0.71167 -5.38358 C 0.00000 -0.72069 -3.13232 H 0.00000 -6.43579 -4.87016 C 0.00000 0.71167 -5.38358 N 0.00000 -1.67657 -9.00590 C 0.00000 -1.38472 -6.62477 C 0.00000 1.38472 -6.62477 C 0.00000 0.72496 -7.83611 C 0.00000 -0.72496 -7.83611 O 0.00000 2.87759 -8.72319 O 0.00000 -2.87759 -8.72319 C 0.00000 5.63518 -4.14353 C 0.00000 -5.63518 -4.14353 H 0.00000 2.46601 -6.61559 H 0.00000 -2.46601 -6.61559 O 0.00000 1.25170 -10.14768 O 0.00000 -1.25170 -10.14768 N 0.00000 1.44163 -4.23416 N 0.00000 -1.44163 -4.23416 C 0.00000 -3.57007 -2.28485 C 0.00000 3.57007 -2.28485 C 0.00000 1.12012 -1.72012 C 0.00000 -1.12012 -1.72012 C 0.00000 2.45646 -1.27266 C 0.00000 -2.45646 -1.27266 N 0.00000 0.00000 -0.93410 H 0.00000 -5.09441 -0.14097 H 0.00000 5.09441 -0.14097 C 0.00000 -2.87574 0.06903 C 0.00000 2.87574 0.06903 C 0.00000 -4.23997 0.51827 C 0.00000 4.23997 0.51827 N 0.00000 -2.09397 1.20106 N 0.00000 2.09397 1.20106 H 0.00000 -1.08092 1.21992 H 0.00000 1.08092 1.21992 C 0.00000 -4.24115 1.88651 C 0.00000 4.24115 1.88651 C 0.00000 -2.87954 2.33331 C 0.00000 2.87954 2.33331 H 0.00000 -5.09654 2.54565 H 0.00000 5.09654 2.54565 N 0.00000 0.00000 3.23890 C 0.00000 2.43518 3.66275 C 0.00000 -2.43518 3.66275 C 0.00000 1.08575 4.06820 C 0.00000 -1.08575 4.06820 C 0.00000 -3.49793 4.72541 C 0.00000 3.49793 4.72541 C 0.00000 -0.67701 5.46954 C 0.00000 0.67701 5.46954 H 0.00000 -1.34641 6.31800 H 0.00000 1.34641 6.31800 C 0.00000 5.45835 6.68596 C 0.00000 -5.45835 6.68596 H 0.00000 -6.22603 7.45429 H 0.00000 6.22603 7.45429 C -1.20656 -4.10048 -2.74765 C -1.20656 4.10048 -2.74765 C -1.21024 3.99558 5.22216 C -1.21024 -3.99558 5.22216 C -1.23022 5.13820 -3.68840 C -1.23022 -5.13820 -3.68840 C -1.23259 4.98572 6.21310 C -1.23259 -4.98572 6.21310 H -1.87797 -7.67786 -4.80189 H -1.87797 7.67786 -4.80189 H -2.56849 -4.22158 8.52478 H -2.56849 4.22158 8.52478 H -1.75708 5.76306 8.83622 H -1.75708 -5.76306 8.83622 H -2.13546 -3.68090 -2.37166 H -2.13546 3.68090 -2.37166 H -2.13380 3.59373 4.82142 H -2.13380 -3.59373 4.82142 C -2.41781 6.81919 -5.21731 C -2.41781 -6.81919 -5.21731 H -1.75747 -7.60780 6.99372 H -1.75747 7.60780 6.99372 H -1.88603 6.48049 -6.11363 H -1.88603 -6.48049 -6.11363 C -2.59679 -5.29616 8.31078 C -2.59679 5.29616 8.31078 C -2.54330 5.55846 6.78685 C -2.54330 -5.55846 6.78685 C -2.58193 5.68803 -4.18445 C -2.58193 -5.68803 -4.18445 H -3.58000 3.72438 -4.15214 H -3.58000 -3.72438 -4.15214 H -2.84809 -4.13701 -5.70989 H -2.84809 4.13701 -5.70989 H -2.57032 -7.29854 5.45258 H -2.57032 7.29854 5.45258 C -2.59744 -7.08276 6.52686 C -2.59744 7.08276 6.52686 C -3.38817 4.54680 -4.84892 C -3.38817 -4.54680 -4.84892 H -3.40510 7.17295 -5.53490 H -3.40510 -7.17295 -5.53490 H -3.83116 3.83869 6.32141 H -3.83116 -3.83869 6.32141 H -2.84093 -7.06963 -2.50075 H -2.84093 7.06963 -2.50075 H -3.52290 5.70253 8.73544 H -3.52290 -5.70253 8.73544 H -3.57065 -5.48081 -2.22492 H -3.57065 5.48081 -2.22492 C -3.38189 -6.24746 -2.98376 C -3.38189 6.24746 -2.98376 C -3.79135 4.91998 6.14795 C -3.79135 -4.91998 6.14795 H -3.83176 5.09504 5.06692 H -3.83176 -5.09504 5.06692 H -3.52327 7.50661 6.93465 H -3.52327 -7.50661 6.93465 H -4.35773 -4.91954 -5.20153 H -4.35773 4.91954 -5.20153 H -4.69494 5.35785 6.58674 H -4.69494 -5.35785 6.58674 H -4.35362 6.63139 -3.31800 H -4.35362 -6.63139 -3.31800 30 [PQ(NO2)2]2H (12) charge= -1 spin= 2 planar H 4.36933 6.59650 -3.34223 H 4.36933 -6.59650 -3.34223 H 4.69525 5.36559 6.59195 H 4.69525 -5.36559 6.59195 H 4.34300 4.88399 -5.22830 H 4.34300 -4.88399 -5.22830 H 3.52558 7.51561 6.93784 H 3.52558 -7.51561 6.93784 H 3.82772 5.09981 5.07344 H 3.82772 -5.09981 5.07344 C 3.79038 4.92733 6.15468 C 3.79038 -4.92733 6.15468 C 3.39358 6.22521 -3.00277 C 3.39358 -6.22521 -3.00277 H 3.57442 5.45971 -2.24122 H 3.57442 -5.45971 -2.24122 H 3.52630 -5.71311 8.74232 H 3.52630 5.71311 8.74232 H 2.86329 -7.05533 -2.52076 H 2.86329 7.05533 -2.52076 H 3.82821 -3.84624 6.32824 H 3.82821 3.84624 6.32824 H 3.40886 -7.14624 -5.55391 H 3.40886 7.14624 -5.55391 C 3.37345 -4.51984 -4.86417 C 3.37345 4.51984 -4.86417 C 2.59858 7.09046 6.53231 C 2.59858 -7.09046 6.53231 H 2.56898 7.30327 5.45760 H 2.56898 -7.30327 5.45760 H 2.81982 -4.10846 -5.71512 H 2.81982 4.10846 -5.71512 H 3.56347 -3.69914 -4.16549 H 3.56347 3.69914 -4.16549 C 2.58118 5.66876 -4.19630 C 2.58118 -5.66876 -4.19630 C 2.54275 -5.56655 6.79377 C 2.54275 5.56655 6.79377 C 2.59931 5.30670 8.31795 C 2.59931 -5.30670 8.31795 H 1.88187 -6.46016 -6.12291 H 1.88187 6.46016 -6.12291 H 1.75842 7.61581 6.99884 H 1.75842 -7.61581 6.99884 C 2.42029 6.79902 -5.23081 C 2.42029 -6.79902 -5.23081 H 2.12976 -3.59840 4.82965 H 2.12976 3.59840 4.82965 H 2.13219 3.66888 -2.37724 H 2.13219 -3.66888 -2.37724 H 1.75914 5.77347 8.84311 H 1.75914 -5.77347 8.84311 H 2.57013 4.23213 8.53184 H 2.57013 -4.23213 8.53184 H 1.88614 7.66133 -4.81465 H 1.88614 -7.66133 -4.81465 C 1.23116 4.99319 6.22167 C 1.23116 -4.99319 6.22167 C 1.22846 5.12968 -3.69149 C 1.22846 -5.12968 -3.69149 C 1.20775 4.00186 5.23213 C 1.20775 -4.00186 5.23213 C 1.20437 4.09402 -2.74952 C 1.20437 -4.09402 -2.74952 H 0.00000 6.42538 -4.87933 C 0.00000 0.71118 -3.12052 N 0.00000 1.66246 -9.00526 C 0.00000 -0.71527 -5.38061 C 0.00000 -0.71118 -3.12052 H 0.00000 -6.42538 -4.87933 C 0.00000 0.71527 -5.38061 N 0.00000 -1.66246 -9.00526 C 0.00000 -1.37812 -6.62523 C 0.00000 1.37812 -6.62523 C 0.00000 0.72201 -7.85291 C 0.00000 -0.72201 -7.85291 O 0.00000 2.87338 -8.72982 O 0.00000 -2.87338 -8.72982 C 0.00000 5.62877 -4.14790 C 0.00000 -5.62877 -4.14790 H 0.00000 2.45835 -6.61631 H 0.00000 -2.45835 -6.61631 O 0.00000 1.25267 -10.16045 O 0.00000 -1.25267 -10.16045 N 0.00000 1.44796 -4.23244 N 0.00000 -1.44796 -4.23244 C 0.00000 -3.55935 -2.28650 C 0.00000 3.55935 -2.28650 C 0.00000 1.11189 -1.71003 C 0.00000 -1.11189 -1.71003 C 0.00000 2.44676 -1.27402 C 0.00000 -2.44676 -1.27402 N 0.00000 0.00000 -0.89391 H 0.00000 -5.09507 -0.14251 H 0.00000 5.09507 -0.14251 C 0.00000 -2.88163 0.07016 C 0.00000 2.88163 0.07016 C 0.00000 -4.23966 0.51593 C 0.00000 4.23966 0.51593 N 0.00000 -2.10081 1.20554 N 0.00000 2.10081 1.20554 H 0.00000 -1.08675 1.21147 H 0.00000 1.08675 1.21147 C 0.00000 -4.24209 1.89107 C 0.00000 4.24209 1.89107 C 0.00000 -2.88563 2.33775 C 0.00000 2.88563 2.33775 H 0.00000 -5.10042 2.54712 H 0.00000 5.10042 2.54712 N 0.00000 0.00000 3.25169 C 0.00000 2.43449 3.67227 C 0.00000 -2.43449 3.67227 C 0.00000 1.08902 4.07865 C 0.00000 -1.08902 4.07865 C 0.00000 -3.49885 4.73291 C 0.00000 3.49885 4.73291 C 0.00000 -0.67739 5.48036 C 0.00000 0.67739 5.48036 H 0.00000 -1.34459 6.33162 H 0.00000 1.34459 6.33162 C 0.00000 5.46799 6.69593 C 0.00000 -5.46799 6.69593 H 0.00000 -6.23712 7.46368 H 0.00000 6.23712 7.46368 C -1.20437 -4.09402 -2.74952 C -1.20437 4.09402 -2.74952 C -1.20775 4.00186 5.23213 C -1.20775 -4.00186 5.23213 C -1.22846 5.12968 -3.69149 C -1.22846 -5.12968 -3.69149 C -1.23116 4.99319 6.22167 C -1.23116 -4.99319 6.22167 H -1.88614 -7.66133 -4.81465 H -1.88614 7.66133 -4.81465 H -2.57013 -4.23213 8.53184 H -2.57013 4.23213 8.53184 H -1.75914 5.77347 8.84311 H -1.75914 -5.77347 8.84311 H -2.13219 -3.66888 -2.37724 H -2.13219 3.66888 -2.37724 H -2.12976 3.59840 4.82965 H -2.12976 -3.59840 4.82965 C -2.42029 6.79902 -5.23081 C -2.42029 -6.79902 -5.23081 H -1.75842 -7.61581 6.99884 H -1.75842 7.61581 6.99884 H -1.88187 6.46016 -6.12291 H -1.88187 -6.46016 -6.12291 C -2.59931 -5.30670 8.31795 C -2.59931 5.30670 8.31795 C -2.54275 5.56655 6.79377 C -2.54275 -5.56655 6.79377 C -2.58118 5.66876 -4.19630 C -2.58118 -5.66876 -4.19630 H -3.56347 3.69914 -4.16549 H -3.56347 -3.69914 -4.16549 H -2.81982 -4.10846 -5.71512 H -2.81982 4.10846 -5.71512 H -2.56898 -7.30327 5.45760 H -2.56898 7.30327 5.45760 C -2.59858 -7.09046 6.53231 C -2.59858 7.09046 6.53231 C -3.37345 4.51984 -4.86417 C -3.37345 -4.51984 -4.86417 H -3.40886 7.14624 -5.55391 H -3.40886 -7.14624 -5.55391 H -3.82821 3.84624 6.32824 H -3.82821 -3.84624 6.32824 H -2.86329 -7.05533 -2.52076 H -2.86329 7.05533 -2.52076 H -3.52630 5.71311 8.74232 H -3.52630 -5.71311 8.74232 H -3.57442 -5.45971 -2.24122 H -3.57442 5.45971 -2.24122 C -3.39358 -6.22521 -3.00277 C -3.39358 6.22521 -3.00277 C -3.79038 4.92733 6.15468 C -3.79038 -4.92733 6.15468 H -3.82772 5.09981 5.07344 H -3.82772 -5.09981 5.07344 H -3.52558 7.51561 6.93784 H -3.52558 -7.51561 6.93784 H -4.34300 -4.88399 -5.22830 H -4.34300 4.88399 -5.22830 H -4.69525 5.36559 6.59195 H -4.69525 -5.36559 6.59195 H -4.36933 6.59650 -3.34223 H -4.36933 -6.59650 -3.34223 31 [PQ(NO2)2]2H (12) charge= 0 spin= 1 H -1.40484 7.81072 -3.27606 H 7.71633 -1.81946 -3.35339 H -0.33320 7.03420 6.71087 H 7.16258 -0.59389 6.48147 H -0.20903 6.58658 -5.16108 H 6.52903 -0.57496 -5.23084 H -2.65998 7.77808 7.06740 H 7.78634 -2.95113 6.88757 H -0.76797 6.28734 5.16898 H 6.33754 -1.03326 4.98139 C -0.68406 6.10576 6.24648 C 6.19986 -0.90573 6.06107 C -1.84604 6.86001 -2.95204 C 6.74866 -2.20816 -3.01293 H -1.18511 6.42760 -2.19361 H 6.36203 -1.52025 -2.25373 H 6.56791 -1.59594 8.66498 H -1.43703 6.41923 8.84086 H 6.92329 -3.17641 -2.52942 H -2.80758 7.07814 -2.47295 H 5.48956 -0.08664 6.22089 H 0.08845 5.34504 6.40588 H 7.38699 -2.86792 -5.56748 H -2.44986 7.56644 -5.50326 C 5.57136 -0.97148 -4.87194 C -0.65795 5.64615 -4.81860 C -3.04035 6.84513 6.63389 C 6.81841 -3.28804 6.49687 H -3.20578 7.01104 5.56322 H 6.93665 -3.49133 5.42637 H 4.89202 -1.04546 -5.72862 H -0.76113 4.98379 -5.68568 H 5.14922 -0.24183 -4.17312 H 0.04336 5.17613 -4.12141 C -2.03321 5.91316 -4.16147 C 5.77622 -2.35404 -4.20770 C 5.73600 -2.20921 6.73911 C -2.03309 5.69403 6.86692 C -1.82260 5.49805 8.38722 C 5.61008 -1.94234 8.25800 H 5.80475 -3.41113 -6.13587 H -3.07462 6.02313 -6.09530 H -4.01227 6.63723 7.09352 H 6.57185 -4.23369 6.99097 C -2.92502 6.62858 -5.19422 C 6.42890 -3.28965 -5.24338 H 4.06665 -1.10571 4.76771 H -0.95848 4.02673 4.87669 H -0.98703 4.13940 -2.35369 H 4.08111 -1.19751 -2.39195 H -2.75571 5.24039 8.89898 H 5.32097 -2.84367 8.80857 H -1.10185 4.69579 8.58255 H 4.85699 -1.17195 8.45948 H -3.90936 6.87834 -4.78196 H 6.63062 -4.28364 -4.82782 C -2.58804 4.39334 6.25439 C 4.38357 -2.70521 6.19202 C -2.63787 4.57997 -3.67960 C 4.42066 -2.88435 -3.70159 C -1.91247 3.67906 5.25630 C 3.67589 -2.02249 5.19421 C -1.94618 3.80563 -2.73930 C 3.69443 -2.14338 -2.76055 H -4.41575 4.67915 -4.87358 C -0.49593 0.52044 -3.13314 N -0.87740 1.21117 -9.04908 C 0.49642 -0.51667 -5.38918 C 0.49593 -0.52044 -3.13314 H 4.41575 -4.67915 -4.87358 C -0.49642 0.51667 -5.38918 N 0.87740 -1.21117 -9.04908 C 0.96684 -1.02523 -6.62790 C -0.96684 1.02523 -6.62790 C -0.48242 0.52319 -7.80855 C 0.48242 -0.52319 -7.80855 O -2.03387 1.61731 -9.12319 O 2.03387 -1.61731 -9.12319 C -3.86875 4.09500 -4.14644 C 3.86875 -4.09500 -4.14644 H -1.69008 1.83230 -6.62505 H 1.69008 -1.83230 -6.62505 O 0.00000 1.38120 -9.88994 O 0.00000 -1.38120 -9.88994 N -0.99235 1.04130 -4.23688 N 0.99235 -1.04130 -4.23688 C 2.45775 -2.58730 -2.28697 C -2.45775 2.58730 -2.28697 C -0.77256 0.81032 -1.72095 C 0.77256 -0.81032 -1.72095 C -1.69653 1.77573 -1.27389 C 1.69653 -1.77573 -1.27389 N 0.00000 0.00000 -0.93431 H 3.52951 -3.67442 -0.14218 H -3.52951 3.67442 -0.14218 C 1.99301 -2.07333 0.06767 C -1.99301 2.07333 0.06767 C 2.94076 -3.05476 0.51675 C -2.94076 3.05476 0.51675 N 1.45735 -1.50442 1.19983 N -1.45735 1.50442 1.19983 H 0.75460 -0.77474 1.21900 H -0.75460 0.77474 1.21900 C 2.94902 -3.04879 1.88496 C -2.94902 3.04879 1.88496 C 2.00707 -2.06573 2.33207 C -2.00707 2.06573 2.33207 H 3.54501 -3.66290 2.54362 H -3.54501 3.66290 2.54362 N 0.00000 0.00000 3.23724 C -1.70104 1.74301 3.66140 C 1.70104 -1.74301 3.66140 C -0.75895 0.77660 4.06646 C 0.75895 -0.77660 4.06646 C 2.44610 -2.49896 4.72576 C -2.44610 2.49896 4.72576 C 0.47386 -0.48357 5.46772 C -0.47386 0.48357 5.46772 H 0.94234 -0.96142 6.31640 H -0.94234 0.96142 6.31640 C -3.81553 3.88228 6.69998 C 3.81553 -3.88228 6.69998 H 4.35114 -4.42321 7.47471 H -4.35114 4.42321 7.47471 C 1.94618 -3.80563 -2.73930 C -3.69443 2.14338 -2.76055 C -3.67589 2.02249 5.19421 C 1.91247 -3.67906 5.25630 C -4.42066 2.88435 -3.70159 C 2.63787 -4.57997 -3.67960 C -4.38357 2.70521 6.19202 C 2.58804 -4.39334 6.25439 H 3.90936 -6.87834 -4.78196 H -6.63062 4.28364 -4.82782 H 1.10185 -4.69579 8.58255 H -4.85699 1.17195 8.45948 H -5.32097 2.84367 8.80857 H 2.75571 -5.24039 8.89898 H 0.98703 -4.13940 -2.35369 H -4.08111 1.19751 -2.39195 H -4.06665 1.10571 4.76771 H 0.95848 -4.02673 4.87669 C -6.42890 3.28965 -5.24338 C 2.92502 -6.62858 -5.19422 H 4.01227 -6.63723 7.09352 H -6.57185 4.23369 6.99097 H -5.80475 3.41113 -6.13587 H 3.07462 -6.02313 -6.09530 C 1.82260 -5.49805 8.38722 C -5.61008 1.94234 8.25800 C -5.73600 2.20921 6.73911 C 2.03309 -5.69403 6.86692 C -5.77622 2.35404 -4.20770 C 2.03321 -5.91316 -4.16147 H -5.14922 0.24183 -4.17312 H -0.04336 -5.17613 -4.12141 H 0.76113 -4.98379 -5.68568 H -4.89202 1.04546 -5.72862 H 3.20578 -7.01104 5.56322 H -6.93665 3.49133 5.42637 C 3.04035 -6.84513 6.63389 C -6.81841 3.28804 6.49687 C -5.57136 0.97148 -4.87194 C 0.65795 -5.64615 -4.81860 H -7.38699 2.86792 -5.56748 H 2.44986 -7.56644 -5.50326 H -5.48956 0.08664 6.22089 H -0.08845 -5.34504 6.40588 H 2.80758 -7.07814 -2.47295 H -6.92329 3.17641 -2.52942 H -6.56791 1.59594 8.66498 H 1.43703 -6.41923 8.84086 H 1.18511 -6.42760 -2.19361 H -6.36203 1.52025 -2.25373 C 1.84604 -6.86001 -2.95204 C -6.74866 2.20816 -3.01293 C -6.19986 0.90573 6.06107 C 0.68406 -6.10576 6.24648 H -6.33754 1.03326 4.98139 H 0.76797 -6.28734 5.16898 H -7.78634 2.95113 6.88757 H 2.65998 -7.77808 7.06740 H 0.20903 -6.58658 -5.16108 H -6.52903 0.57496 -5.23084 H -7.16258 0.59389 6.48147 H 0.33320 -7.03420 6.71087 H -7.71633 1.81946 -3.35339 H 1.40484 -7.81072 -3.27606 32 [PQ(NO2)2]2H (12) charge= -1 spin= 2 H -1.26850 7.79267 -3.34507 H 7.69938 -1.86397 -3.32169 H -0.19363 7.31587 6.25517 H 6.88213 -0.75789 6.92143 H -0.15977 6.52221 -5.25407 H 6.52496 -0.61973 -5.21135 H -2.50065 8.04049 6.73897 H 7.52684 -3.12373 7.20894 H -0.72298 6.45325 4.80425 H 6.16495 -1.11034 5.34316 C -0.55585 6.35059 5.88216 C 5.95547 -1.05594 6.41723 C -1.72854 6.85709 -3.00167 C 6.72943 -2.25471 -2.98785 H -1.06168 6.41154 -2.25655 H 6.33826 -1.57190 -2.22676 H 6.16949 -1.90861 8.98917 H -1.11581 6.81977 8.49952 H 6.90113 -3.22566 -2.50803 H -2.67082 7.10577 -2.49917 H 5.21889 -0.26136 6.58020 H 0.24305 5.61634 6.03397 H 7.37857 -2.91460 -5.53669 H -2.38623 7.56782 -5.53157 C 5.56493 -1.01069 -4.85033 C -0.62555 5.59731 -4.89015 C -2.89089 7.07417 6.39513 C 6.59084 -3.45092 6.73857 H -3.13558 7.16585 5.33078 H 6.77753 -3.58519 5.66704 H 4.88072 -1.08001 -5.70302 H -0.77140 4.92866 -5.74573 H 5.14724 -0.28027 -4.15017 H 0.07913 5.11148 -4.20784 C -1.97402 5.90619 -4.19690 C 5.76074 -2.39455 -4.18618 C 5.47303 -2.40796 6.97691 C -1.84597 5.95692 6.62641 C -1.52002 5.86632 8.13616 C 5.24618 -2.24158 8.49828 H 5.79470 -3.44468 -6.11647 H -3.05645 6.03614 -6.10588 H -3.82333 6.88025 6.93578 H 6.33198 -4.42947 7.15697 C -2.87381 6.63991 -5.20998 C 6.41484 -3.33084 -5.22029 H 3.90775 -1.20371 4.97448 H -0.87127 4.17636 4.68485 H -0.93777 4.13191 -2.38544 H 4.06426 -1.23303 -2.37574 H -2.40890 5.63161 8.73158 H 4.93757 -3.18048 8.96990 H -0.77485 5.08581 8.32797 H 4.46744 -1.49656 8.69765 H -3.84341 6.90894 -4.77469 H 6.60557 -4.32800 -4.80639 C -2.41405 4.60812 6.14190 C 4.16854 -2.88851 6.31063 C -2.59909 4.59087 -3.69229 C 4.39962 -2.91871 -3.68821 C -1.78938 3.83910 5.15180 C 3.51151 -2.15325 5.31549 C -1.90806 3.81293 -2.75524 C 3.67369 -2.17506 -2.74991 H -4.38656 4.70664 -4.87255 C -0.48856 0.51593 -3.11907 N -0.85913 1.22919 -9.04054 C 0.49975 -0.51859 -5.38340 C 0.48856 -0.51593 -3.11907 H 4.38656 -4.70664 -4.87255 C -0.49975 0.51859 -5.38340 N 0.85913 -1.22919 -9.04054 C 0.95780 -1.02294 -6.62427 C -0.95780 1.02294 -6.62427 C -0.47858 0.52308 -7.82219 C 0.47858 -0.52308 -7.82219 O -2.00128 1.69711 -9.09974 O 2.00128 -1.69711 -9.09974 C -3.84076 4.12129 -4.14514 C 3.84076 -4.12129 -4.14514 H -1.66783 1.84093 -6.62575 H 1.66783 -1.84093 -6.62575 O 0.00000 1.37305 -9.91275 O 0.00000 -1.37305 -9.91275 N -0.99773 1.04604 -4.23118 N 0.99773 -1.04604 -4.23118 C 2.42625 -2.60240 -2.28981 C -2.42625 2.60240 -2.28981 C -0.76131 0.81165 -1.70957 C 0.76131 -0.81165 -1.70957 C -1.66846 1.79027 -1.27534 C 1.66846 -1.79027 -1.27534 N 0.00000 0.00000 -0.89417 H 3.46161 -3.74305 -0.14074 H -3.46161 3.74305 -0.14074 C 1.95830 -2.11719 0.06880 C -1.95830 2.11719 0.06880 C 2.87493 -3.11790 0.51507 C -2.87493 3.11790 0.51507 N 1.42147 -1.54942 1.20436 N -1.42147 1.54942 1.20436 H 0.73429 -0.80386 1.20872 H -0.73429 0.80386 1.20872 C 2.86533 -3.12892 1.89082 C -2.86533 3.12892 1.89082 C 1.94357 -2.13458 2.33691 C -1.94357 2.13458 2.33691 H 3.44359 -3.76405 2.54579 H -3.44359 3.76405 2.54579 N 0.00000 0.00000 3.25084 C -1.62939 1.80947 3.67191 C 1.62939 -1.80947 3.67191 C -0.72696 0.81146 4.07723 C 0.72696 -0.81146 4.07723 C 2.32443 -2.61474 4.73348 C -2.32443 2.61474 4.73348 C 0.45008 -0.50605 5.47944 C -0.45008 0.50605 5.47944 H 0.89379 -1.00391 6.33083 H -0.89379 1.00391 6.33083 C -3.59805 4.10808 6.70244 C 3.59805 -4.10808 6.70244 H 4.09507 -4.69058 7.47331 H -4.09507 4.69058 7.47331 C 1.90806 -3.81293 -2.75524 C -3.67369 2.17506 -2.74991 C -3.51151 2.15325 5.31549 C 1.78938 -3.83910 5.15180 C -4.39962 2.91871 -3.68821 C 2.59909 -4.59087 -3.69229 C -4.16854 2.88851 6.31063 C 2.41405 -4.60812 6.14190 H 3.84341 -6.90894 -4.77469 H -6.60557 4.32800 -4.80639 H 0.77485 -5.08581 8.32797 H -4.46744 1.49656 8.69765 H -4.93757 3.18048 8.96990 H 2.40890 -5.63161 8.73158 H 0.93777 -4.13191 -2.38544 H -4.06426 1.23303 -2.37574 H -3.90775 1.20371 4.97448 H 0.87127 -4.17636 4.68485 C -6.41484 3.33084 -5.22029 C 2.87381 -6.63991 -5.20998 H 3.82333 -6.88025 6.93578 H -6.33198 4.42947 7.15697 H -5.79470 3.44468 -6.11647 H 3.05645 -6.03614 -6.10588 C 1.52002 -5.86632 8.13616 C -5.24618 2.24158 8.49828 C -5.47303 2.40796 6.97691 C 1.84597 -5.95692 6.62641 C -5.76074 2.39455 -4.18618 C 1.97402 -5.90619 -4.19690 H -5.14724 0.28027 -4.15017 H -0.07913 -5.11148 -4.20784 H 0.77140 -4.92866 -5.74573 H -4.88072 1.08001 -5.70302 H 3.13558 -7.16585 5.33078 H -6.77753 3.58519 5.66704 C 2.89089 -7.07417 6.39513 C -6.59084 3.45092 6.73857 C -5.56493 1.01069 -4.85033 C 0.62555 -5.59731 -4.89015 H -7.37857 2.91460 -5.53669 H 2.38623 -7.56782 -5.53157 H -5.21889 0.26136 6.58020 H -0.24305 -5.61634 6.03397 H 2.67082 -7.10577 -2.49917 H -6.90113 3.22566 -2.50803 H -6.16949 1.90861 8.98917 H 1.11581 -6.81977 8.49952 H 1.06168 -6.41154 -2.25655 H -6.33826 1.57190 -2.22676 C 1.72854 -6.85709 -3.00167 C -6.72943 2.25471 -2.98785 C -5.95547 1.05594 6.41723 C 0.55585 -6.35059 5.88216 H -6.16495 1.11034 5.34316 H 0.72298 -6.45325 4.80425 H -7.52684 3.12373 7.20894 H 2.50065 -8.04049 6.73897 H 0.15977 -6.52221 -5.25407 H -6.52496 0.61973 -5.21135 H -6.88213 0.75789 6.92143 H 0.19363 -7.31587 6.25517 H -7.69938 1.86397 -3.32169 H 1.26850 -7.79267 -3.34507 33 [PQ(NO2)2]2H (12) charge= 0 spin= 2 TBA ion pair H -1.43338 5.90807 4.83275 H -0.18613 -7.14269 4.25432 H 9.81401 4.76287 4.28678 H 8.50122 -6.16268 4.13487 H -3.16545 4.04249 4.74218 H -2.22249 -5.61562 4.38004 H 9.69093 7.15507 3.68286 H 9.26998 -7.86430 2.51253 H 8.12043 4.52999 3.83912 H 7.15728 -5.71628 3.07803 C 9.14723 4.50433 3.45680 C 8.20435 -5.49703 3.31692 C -1.08984 5.61981 3.83185 C 0.08067 -6.69284 3.29032 H -0.27035 4.90439 3.95490 H 0.77280 -5.86771 3.48857 H 10.85565 -6.07526 3.39883 H 11.49653 5.64447 2.70646 H 0.61770 -7.44606 2.70248 H -0.68415 6.51273 3.34286 H 8.26220 -4.46862 3.69130 H 9.37666 3.47476 3.15910 H -2.37465 -7.84870 3.34851 H -3.71061 6.32117 3.96864 C -1.92945 -5.17207 3.42078 C -2.80716 3.77374 3.74099 C 9.04980 6.92092 2.82452 C 9.01133 -7.20314 1.67677 H 8.00598 7.00396 3.14843 H 7.98807 -7.43895 1.36220 H -2.83731 -4.81621 2.91979 H -3.64525 3.33348 3.18725 H -1.30195 -4.30050 3.63461 H -2.04248 2.99899 3.85840 C -2.25867 5.02324 3.01158 C -1.19097 -6.21566 2.54889 C 9.13063 -5.72110 2.10613 C 9.35512 5.49841 2.29800 C 10.83701 5.42005 1.85966 C 10.58329 -5.43217 2.55339 H -3.06133 -7.15723 1.87430 H -4.25936 5.70616 2.40442 H 9.22510 7.68614 2.06121 H 9.68033 -7.44223 0.84357 C -3.38380 6.07369 2.95251 C -2.12146 -7.43027 2.36791 H 7.08799 -3.81831 1.84293 H 7.45704 3.46615 1.93912 H -0.30344 3.20787 2.38049 H 0.40521 -4.02869 2.13690 H 11.06687 6.13327 1.06133 H 11.30338 -5.61782 1.74988 H 11.08501 4.41714 1.49354 H 10.69652 -4.38915 2.87031 H -3.05014 7.00377 2.47892 H -1.64659 -8.22661 1.78387 C 8.44707 5.19165 1.09128 C 8.76728 -4.81511 0.91377 C -1.75078 4.62013 1.61319 C -0.79074 -5.57120 1.20725 C 7.54561 4.12032 1.07952 C 7.69623 -3.91365 0.95077 C -0.73207 3.66646 1.49387 C 0.04413 -4.44599 1.20135 H -3.04827 5.91954 0.50691 C -0.81983 0.36226 0.12871 N -6.76751 0.51395 0.49430 C -2.92889 -1.28497 0.13563 C -0.68331 -1.07523 0.09314 H -1.86948 -6.93624 -0.04452 C -3.06460 0.14383 0.15944 N -6.51055 -2.35672 -0.04970 C -4.09439 -2.09614 0.12488 C -4.36236 0.71818 0.21320 C -5.46657 -0.09514 0.23398 C -5.33524 -1.51281 0.16718 O -7.06780 1.54126 -0.11256 O -6.48970 -3.50604 0.37437 C -2.26457 5.17812 0.43257 C -1.22717 -6.06664 -0.03046 H -4.45549 1.79602 0.28596 H -3.98508 -3.17168 0.04227 O -7.47956 -0.03098 1.34251 O -7.44138 -1.85435 -0.69034 N -1.98894 0.97209 0.15836 N -1.71685 -1.89430 0.09463 C 0.42304 -3.83096 0.00593 C -0.24476 3.27834 0.24341 C 0.54290 0.89276 0.11534 C 0.75393 -1.33935 0.05996 C 0.86449 2.26605 0.14446 C 1.32672 -2.62775 0.02673 N 1.42947 -0.14860 0.07149 H 2.69423 -5.14270 -0.12250 H 1.74700 4.99222 0.27601 C 2.70045 -2.91664 0.00236 C 2.15925 2.80743 0.10512 C 3.27132 -4.23172 -0.08069 C 2.47981 4.20552 0.18254 N 3.75748 -2.03438 0.02655 N 3.35864 2.13891 0.00408 H 3.68620 -1.02444 0.06996 H 3.47491 1.13360 -0.05099 C 4.63244 -4.10696 -0.11507 C 3.83984 4.33729 0.13376 C 4.95493 -2.71156 -0.04558 C 4.41159 3.02737 0.01854 H 5.36274 -4.89777 -0.19333 H 4.41401 5.24986 0.18475 N 5.58501 0.24247 -0.04979 C 5.77960 2.71197 -0.02920 C 6.24032 -2.14573 -0.08829 C 6.30723 1.40293 -0.06205 C 6.51331 -0.76079 -0.08992 C 7.39194 -3.10240 -0.15052 C 6.73386 3.86767 -0.03456 C 7.86904 -0.21891 -0.12292 C 7.74016 1.12762 -0.11971 H 8.77935 -0.79956 -0.14431 H 8.52340 1.87054 -0.15068 C 8.50745 6.00184 -0.05194 C 9.52081 -4.87859 -0.26713 H 10.35383 -5.57370 -0.31342 H 9.20511 6.83379 -0.06059 C -0.01796 -4.36100 -1.20898 C -0.77051 3.86445 -0.91046 C 6.82162 4.70369 -1.15552 C 8.17045 -3.19613 -1.31196 C -1.79160 4.82160 -0.83913 C -0.85146 -5.48581 -1.25138 C 7.71193 5.78431 -1.18616 C 9.24829 -4.08630 -1.39200 H -1.72676 -8.10113 -1.96799 H -3.08343 7.32200 -1.27126 H 11.68037 -2.85132 -1.94649 H 9.54541 5.61944 -3.26078 H 10.02986 6.95183 -2.20156 H 11.98851 -4.54346 -1.52916 H 0.29653 -3.87869 -2.12999 H -0.37464 3.55701 -1.87421 H 6.19131 4.48507 -2.00990 H 7.91151 -2.56637 -2.15521 C -3.45047 6.48252 -1.87239 C -2.23236 -7.26920 -2.47095 H 10.39429 -6.39878 -2.44385 H 8.20776 8.52687 -1.20517 H -4.31420 6.04475 -1.35819 H -3.14629 -7.03643 -1.91223 C 11.58968 -3.88278 -2.30597 C 9.29497 6.64038 -2.95107 C 7.84816 6.71425 -2.40798 C 10.12081 -4.22127 -2.65528 C -2.34720 5.44022 -2.13731 C -1.31375 -6.04029 -2.61318 H -2.19914 3.56146 -3.27671 H -1.48042 -4.05563 -3.55839 H -2.98090 -4.63026 -2.81544 H -3.77289 3.81527 -2.50870 H 9.01114 -5.93837 -3.44800 H 6.50634 8.25447 -1.60863 C 10.04122 -5.67320 -3.18397 C 7.53121 8.16933 -1.98815 C -2.94587 4.32026 -3.02186 C -2.09394 -4.94458 -3.37842 H -3.80614 6.89050 -2.82516 H -2.53423 -7.62034 -3.46406 H 7.08519 5.31586 -3.92366 H 9.72456 -2.22319 -3.48369 H 0.49205 -7.24209 -2.92955 H -0.76207 6.94494 -2.30598 H 9.40874 7.29728 -3.82185 H 12.22581 -3.99044 -3.19272 H 0.59898 -5.61682 -3.62292 H -0.40121 5.44378 -3.17152 C -0.07720 -6.45936 -3.44366 C -1.20248 6.14106 -2.90672 C 6.88848 6.32676 -3.54904 C 9.66709 -3.27569 -3.78379 H 5.83924 6.37823 -3.23606 H 8.64029 -3.48491 -4.10482 H 7.63206 8.84354 -2.84711 H 10.66162 -5.78519 -4.08128 H -2.42686 -5.32325 -4.35238 H -3.33222 4.73799 -3.95972 H 7.01623 7.01915 -4.38846 H 10.31730 -3.40522 -4.65598 H -1.58164 6.58149 -3.83682 H -0.38734 -6.85152 -4.41974 N -11.15629 0.39246 0.05596 C -10.69694 -1.06838 0.25503 C -10.60421 1.21675 1.23619 C -10.53093 0.94715 -1.22566 H -10.11997 -5.43422 -1.33638 H -11.18399 -3.76468 0.18588 C -10.30470 -4.41303 -1.68475 H -9.44619 -3.46930 0.05218 H -11.23333 -4.42151 -2.26815 C -10.39047 -3.44241 -0.50254 H -9.48422 -4.13761 -2.35691 H -11.35343 -1.47369 1.02786 C -10.66548 -1.99756 -0.96169 H -9.68889 -0.99425 0.66696 H -11.60445 -1.97288 -1.52224 H -9.86557 -1.69622 -1.64473 H -10.17036 1.94925 5.83751 H -9.93773 4.49259 -4.23160 H -10.71324 2.70040 3.51966 H -10.43755 2.10523 -3.69440 C -10.61650 1.25085 5.12247 C -10.46504 4.23414 -3.30796 H -9.24008 1.73613 3.52434 H -9.07005 2.67783 -2.74653 H -11.69464 1.21655 5.31885 H -11.53778 4.37432 -3.48617 C -10.32499 1.68572 3.68302 C -10.15231 2.79461 -2.88795 H -10.20591 0.25558 5.32856 H -10.15644 4.94964 -2.53684 H -10.98451 2.22988 1.09428 H -10.83523 0.27990 -2.03099 C -10.94001 0.72784 2.64491 C -10.87638 2.39073 -1.59001 H -9.52135 1.22869 1.09742 H -9.45243 0.84343 -1.08613 H -12.02317 0.67887 2.80889 H -11.95752 2.50629 -1.73508 H -10.53699 -0.27591 2.81609 H -10.57872 3.08390 -0.79604 C -12.67837 0.52451 0.06423 H -13.00919 0.06411 0.99669 H -12.88122 1.59556 0.14290 H -13.08379 0.30055 -2.06754 H -13.39990 -1.15092 -1.11852 C -13.47029 -0.05931 -1.10675 C -14.95334 0.33800 -0.98600 H -15.03873 1.43325 -0.99302 H -15.34257 0.00419 -0.01449 H -15.46529 0.08955 -3.09432 H -15.77652 -1.34692 -2.10512 C -15.80966 -0.25135 -2.11092 H -16.85594 0.05047 -2.00169 34 [PQ(NO2)2]2H (12) charge= -1 spin= 1 TBA ion pair H -2.48911 5.60955 4.24906 H 0.21808 -7.37543 4.18914 H 7.54168 6.42958 4.69724 H 9.55690 -4.07494 4.84204 H -3.97335 3.54112 4.22832 H -1.97795 -6.08730 4.15101 H 7.46433 8.60705 3.53663 H 10.42586 -6.07234 3.67334 H 6.10172 5.87567 3.83471 H 8.05608 -4.13880 3.91067 C 7.19604 5.91682 3.79260 C 9.07247 -3.72921 3.92193 C -2.07209 5.30772 3.28030 C 0.48954 -6.92091 3.22834 H -1.17306 4.71382 3.47532 H 1.06735 -6.01514 3.43995 H 11.78023 -3.91888 3.76597 H 9.58230 7.19243 3.51935 H 1.14545 -7.61959 2.69597 H -1.76495 6.21428 2.74599 H 9.00054 -2.63710 3.97759 H 7.57845 4.89050 3.82892 H -1.81527 -8.35412 3.18037 H -4.76167 5.67987 3.27815 C -1.68588 -5.64121 3.19244 C -3.54099 3.25564 3.26148 C 7.14580 8.11761 2.60818 C 9.97394 -5.73450 2.73276 H 6.05015 8.12218 2.58069 H 8.97656 -6.18228 2.65532 H -2.59938 -5.41185 2.63228 H -4.29219 2.67764 2.71118 H -1.17862 -4.69462 3.40594 H -2.69033 2.59502 3.45843 C -3.12170 4.51471 2.46561 C -0.78066 -6.61414 2.39955 C 9.89112 -4.18975 2.70057 C 7.69543 6.67264 2.54612 C 9.24146 6.71060 2.59486 C 11.31528 -3.59799 2.82579 H -2.48655 -7.78183 1.64953 H -5.16575 4.89343 1.74814 H 7.50321 8.72726 1.77170 H 10.58170 -6.12920 1.91176 C -4.36585 5.40699 2.29340 C -1.55309 -7.93280 2.20335 H 7.56396 -2.69341 2.21464 H 6.16607 4.35247 2.12948 H -0.92436 2.93521 2.03470 H 0.58215 -4.26896 2.01122 H 9.66313 7.26980 1.75315 H 11.96536 -3.92076 2.00585 H 9.65915 5.69770 2.56584 H 11.28658 -2.50238 2.81776 H -4.13224 6.33727 1.76305 H -0.95581 -8.68221 1.67137 C 7.24017 6.00531 1.23372 C 9.26272 -3.73572 1.36889 C -2.50820 4.08770 1.11784 C -0.37422 -5.96133 1.06405 C 6.47077 4.83478 1.20774 C 8.08209 -2.98410 1.30793 C -1.37067 3.27037 1.10276 C 0.32839 -4.74960 1.07065 H -3.92297 5.11376 -0.12388 C -1.02237 -0.10884 -0.12627 N -6.96962 -0.60410 -0.04926 C -2.92676 -1.98532 -0.17269 C -0.72081 -1.51463 -0.12824 H -1.22293 -7.46704 -0.20378 C -3.22719 -0.58416 -0.17664 N -6.33979 -3.50008 -0.45390 C -3.99217 -2.92226 -0.20995 C -4.58359 -0.16665 -0.19146 C -5.59151 -1.09633 -0.21287 C -5.29255 -2.48767 -0.23816 O -7.25977 0.45109 -0.60625 O -6.19453 -4.58635 0.09997 C -3.04418 4.48381 -0.11668 C -0.68010 -6.53218 -0.18042 H -4.80867 0.89287 -0.15675 H -3.76153 -3.98059 -0.24453 O -7.70571 -1.25618 0.68473 O -7.24766 -3.20059 -1.22324 N -2.25224 0.36329 -0.14855 N -1.64886 -2.44958 -0.15235 C 0.70416 -4.12347 -0.11993 C -0.79300 2.85483 -0.09902 C 0.27407 0.57903 -0.09633 C 0.74370 -1.61033 -0.09882 C 0.43089 1.97937 -0.08802 C 1.46095 -2.82320 -0.08834 N 1.27786 -0.35072 -0.08104 H 3.12040 -5.16637 -0.05101 H 0.98402 4.79709 -0.07779 C 2.86028 -2.95261 -0.05139 C 1.65443 2.67134 -0.06859 C 3.58524 -4.19248 -0.03474 C 1.80746 4.09951 -0.06636 N 3.80304 -1.95126 -0.02184 N 2.92515 2.14473 -0.05054 H 3.60941 -0.95670 -0.02544 H 3.15625 1.15821 -0.04614 C 4.92281 -3.90701 0.00411 C 3.14487 4.38778 -0.04770 C 5.07440 -2.48204 0.01162 C 3.86742 3.15029 -0.03641 H 5.74600 -4.60566 0.02461 H 3.60941 5.36262 -0.04051 N 5.35576 0.52391 0.00662 C 5.26020 2.99415 -0.01017 C 6.28059 -1.76848 0.04125 C 5.93891 1.75947 0.01184 C 6.39381 -0.36395 0.03627 C 7.54326 -2.58307 0.08004 C 6.07844 4.25506 -0.00423 C 7.67795 0.32959 0.06203 C 7.39436 1.65352 0.04497 H 8.64772 -0.14677 0.08846 H 8.08383 2.48576 0.05421 C 7.60090 6.57207 0.00283 C 9.88059 -4.07223 0.15597 H 10.79727 -4.65406 0.18580 H 8.19890 7.47876 0.00556 C 0.39749 -4.72869 -1.34071 C -1.34313 3.28237 -1.30950 C 6.45548 4.85252 -1.21243 C 8.18819 -2.94033 -1.10962 C -2.48033 4.09949 -1.34246 C -0.30337 -5.94031 -1.39532 C 7.22568 6.02256 -1.23145 C 9.37016 -3.69232 -1.09366 H -0.83455 -8.65213 -2.08686 H -4.10064 6.34812 -1.99711 H 11.50296 -2.40845 -2.32792 H 9.63491 5.74002 -2.58501 H 9.63863 7.30479 -1.75842 H 12.11762 -3.84787 -1.50193 H 0.70508 -4.23183 -2.25645 H -0.87624 2.95629 -2.23457 H 6.13977 4.38299 -2.13706 H 7.75072 -2.61719 -2.04732 C -4.31582 5.42445 -2.54656 C -1.40696 -7.89472 -2.63454 H 10.74770 -6.06240 -1.59636 H 7.46872 8.75105 -1.74073 H -5.12726 4.89924 -2.03025 H -2.36874 -7.75901 -2.12716 C 11.53875 -3.50325 -2.36514 C 9.21229 6.75114 -2.60151 C 7.66688 6.70599 -2.54013 C 10.11246 -4.10280 -2.38031 C -3.06339 4.54008 -2.69922 C -0.63197 -6.56938 -2.76335 H -2.59783 2.63506 -3.70416 H -0.98502 -4.63290 -3.75448 H -2.44147 -5.37146 -3.07298 H -4.21821 2.70002 -2.99588 H 9.20888 -6.09902 -2.46968 H 6.01490 8.14806 -2.55005 C 10.20649 -5.64549 -2.45216 C 7.11046 8.14916 -2.58250 C -3.45683 3.28862 -3.52003 C -1.49744 -5.58587 -3.58683 H -4.68729 5.70987 -3.53720 H -1.61532 -8.29719 -3.63228 H 7.54430 4.93604 -3.83893 H 9.32805 -2.51399 -3.68249 H 1.31250 -7.56091 -2.97275 H -1.70829 6.24928 -2.92511 H 9.54304 7.24269 -3.52458 H 12.08482 -3.79487 -3.27057 H 1.26673 -5.94332 -3.69034 H -1.09121 4.76044 -3.65750 C 0.68297 -6.85525 -3.52720 C -1.99769 5.34786 -3.47780 C 7.15989 5.96113 -3.78998 C 9.39881 -3.60715 -3.65286 H 6.06540 5.91798 -3.82411 H 8.38653 -4.01782 -3.74026 H 7.42240 8.65084 -3.50665 H 10.73551 -5.95314 -3.36239 H -1.73465 -6.01496 -4.56807 H -3.86644 3.58421 -4.49369 H 7.49739 6.48315 -4.69243 H 9.96111 -3.92518 -4.53798 H -2.39187 5.65961 -4.45290 H 0.46651 -7.29294 -4.50957 N -10.48230 0.77817 0.56520 C -10.55417 -0.69499 0.10638 C -9.64571 0.84674 1.84263 C -9.77099 1.58329 -0.53614 H -11.24965 -4.11041 -3.01010 H -11.78998 -2.92042 -0.86803 C -11.16757 -3.02006 -2.93891 H -10.04922 -3.06771 -1.08822 H -12.08733 -2.58712 -3.35092 C -10.94880 -2.57997 -1.48764 H -10.33371 -2.70499 -3.57821 H -11.32683 -1.12405 0.75047 C -10.79976 -1.05329 -1.36141 H -9.59388 -1.11671 0.41176 H -11.69670 -0.57090 -1.76266 H -9.95529 -0.73193 -1.97947 H -8.29217 -0.61347 6.07311 H -7.41634 5.27515 -2.17534 H -9.26624 1.10805 4.52907 H -9.39962 3.73796 -2.16363 C -8.91639 -0.91215 5.22352 C -7.78261 4.84042 -1.23858 H -7.85926 0.33410 3.80670 H -7.89582 2.83150 -2.03197 H -9.93427 -1.07757 5.59729 H -8.42278 5.58577 -0.75096 C -8.89538 0.15587 4.12506 C -8.54691 3.53840 -1.49996 H -8.53680 -1.87135 4.85049 H -6.91589 4.66721 -0.58888 H -9.90547 1.82292 2.26161 H -10.55248 1.74889 -1.28300 C -9.74082 -0.25115 2.90504 C -9.04777 2.88917 -0.19745 H -8.61373 0.90010 1.48849 H -9.04692 0.88433 -0.96092 H -10.77170 -0.43031 3.22661 H -9.69395 3.59732 0.33094 H -9.35515 -1.19733 2.51209 H -8.18651 2.69224 0.44897 C -11.87650 1.34731 0.81509 H -12.23754 0.77977 1.67679 H -11.72646 2.37839 1.13521 H -12.53512 1.77270 -1.22088 H -13.15843 0.25886 -0.55771 C -12.91078 1.29627 -0.30759 C -14.19502 2.01623 0.14098 H -13.95550 3.05346 0.41165 H -14.57968 1.53622 1.05086 H -14.93724 2.51654 -1.85054 H -15.55691 0.98165 -1.21706 C -15.27977 2.00646 -0.94104 H -16.18452 2.51573 -0.59047 35 [PQ(NO2)2]2H (12) charge= -1 spin= 3 TBA ion pair H -2.48911 5.60955 4.24906 H 0.21808 -7.37543 4.18914 H 7.54168 6.42958 4.69724 H 9.55690 -4.07494 4.84204 H -3.97335 3.54112 4.22832 H -1.97795 -6.08730 4.15101 H 7.46433 8.60705 3.53663 H 10.42586 -6.07234 3.67334 H 6.10172 5.87567 3.83471 H 8.05608 -4.13880 3.91067 C 7.19604 5.91682 3.79260 C 9.07247 -3.72921 3.92193 C -2.07209 5.30772 3.28030 C 0.48954 -6.92091 3.22834 H -1.17306 4.71382 3.47532 H 1.06735 -6.01514 3.43995 H 11.78023 -3.91888 3.76597 H 9.58230 7.19243 3.51935 H 1.14545 -7.61959 2.69597 H -1.76495 6.21428 2.74599 H 9.00054 -2.63710 3.97759 H 7.57845 4.89050 3.82892 H -1.81527 -8.35412 3.18037 H -4.76167 5.67987 3.27815 C -1.68588 -5.64121 3.19244 C -3.54099 3.25564 3.26148 C 7.14580 8.11761 2.60818 C 9.97394 -5.73450 2.73276 H 6.05015 8.12218 2.58069 H 8.97656 -6.18228 2.65532 H -2.59938 -5.41185 2.63228 H -4.29219 2.67764 2.71118 H -1.17862 -4.69462 3.40594 H -2.69033 2.59502 3.45843 C -3.12170 4.51471 2.46561 C -0.78066 -6.61414 2.39955 C 9.89112 -4.18975 2.70057 C 7.69543 6.67264 2.54612 C 9.24146 6.71060 2.59486 C 11.31528 -3.59799 2.82579 H -2.48655 -7.78183 1.64953 H -5.16575 4.89343 1.74814 H 7.50321 8.72726 1.77170 H 10.58170 -6.12920 1.91176 C -4.36585 5.40699 2.29340 C -1.55309 -7.93280 2.20335 H 7.56396 -2.69341 2.21464 H 6.16607 4.35247 2.12948 H -0.92436 2.93521 2.03470 H 0.58215 -4.26896 2.01122 H 9.66313 7.26980 1.75315 H 11.96536 -3.92076 2.00585 H 9.65915 5.69770 2.56584 H 11.28658 -2.50238 2.81776 H -4.13224 6.33727 1.76305 H -0.95581 -8.68221 1.67137 C 7.24017 6.00531 1.23372 C 9.26272 -3.73572 1.36889 C -2.50820 4.08770 1.11784 C -0.37422 -5.96133 1.06405 C 6.47077 4.83478 1.20774 C 8.08209 -2.98410 1.30793 C -1.37067 3.27037 1.10276 C 0.32839 -4.74960 1.07065 H -3.92297 5.11376 -0.12388 C -1.02237 -0.10884 -0.12627 N -6.96962 -0.60410 -0.04926 C -2.92676 -1.98532 -0.17269 C -0.72081 -1.51463 -0.12824 H -1.22293 -7.46704 -0.20378 C -3.22719 -0.58416 -0.17664 N -6.33979 -3.50008 -0.45390 C -3.99217 -2.92226 -0.20995 C -4.58359 -0.16665 -0.19146 C -5.59151 -1.09633 -0.21287 C -5.29255 -2.48767 -0.23816 O -7.25977 0.45109 -0.60625 O -6.19453 -4.58635 0.09997 C -3.04418 4.48381 -0.11668 C -0.68010 -6.53218 -0.18042 H -4.80867 0.89287 -0.15675 H -3.76153 -3.98059 -0.24453 O -7.70571 -1.25618 0.68473 O -7.24766 -3.20059 -1.22324 N -2.25224 0.36329 -0.14855 N -1.64886 -2.44958 -0.15235 C 0.70416 -4.12347 -0.11993 C -0.79300 2.85483 -0.09902 C 0.27407 0.57903 -0.09633 C 0.74370 -1.61033 -0.09882 C 0.43089 1.97937 -0.08802 C 1.46095 -2.82320 -0.08834 N 1.27786 -0.35072 -0.08104 H 3.12040 -5.16637 -0.05101 H 0.98402 4.79709 -0.07779 C 2.86028 -2.95261 -0.05139 C 1.65443 2.67134 -0.06859 C 3.58524 -4.19248 -0.03474 C 1.80746 4.09951 -0.06636 N 3.80304 -1.95126 -0.02184 N 2.92515 2.14473 -0.05054 H 3.60941 -0.95670 -0.02544 H 3.15625 1.15821 -0.04614 C 4.92281 -3.90701 0.00411 C 3.14487 4.38778 -0.04770 C 5.07440 -2.48204 0.01162 C 3.86742 3.15029 -0.03641 H 5.74600 -4.60566 0.02461 H 3.60941 5.36262 -0.04051 N 5.35576 0.52391 0.00662 C 5.26020 2.99415 -0.01017 C 6.28059 -1.76848 0.04125 C 5.93891 1.75947 0.01184 C 6.39381 -0.36395 0.03627 C 7.54326 -2.58307 0.08004 C 6.07844 4.25506 -0.00423 C 7.67795 0.32959 0.06203 C 7.39436 1.65352 0.04497 H 8.64772 -0.14677 0.08846 H 8.08383 2.48576 0.05421 C 7.60090 6.57207 0.00283 C 9.88059 -4.07223 0.15597 H 10.79727 -4.65406 0.18580 H 8.19890 7.47876 0.00556 C 0.39749 -4.72869 -1.34071 C -1.34313 3.28237 -1.30950 C 6.45548 4.85252 -1.21243 C 8.18819 -2.94033 -1.10962 C -2.48033 4.09949 -1.34246 C -0.30337 -5.94031 -1.39532 C 7.22568 6.02256 -1.23145 C 9.37016 -3.69232 -1.09366 H -0.83455 -8.65213 -2.08686 H -4.10064 6.34812 -1.99711 H 11.50296 -2.40845 -2.32792 H 9.63491 5.74002 -2.58501 H 9.63863 7.30479 -1.75842 H 12.11762 -3.84787 -1.50193 H 0.70508 -4.23183 -2.25645 H -0.87624 2.95629 -2.23457 H 6.13977 4.38299 -2.13706 H 7.75072 -2.61719 -2.04732 C -4.31582 5.42445 -2.54656 C -1.40696 -7.89472 -2.63454 H 10.74770 -6.06240 -1.59636 H 7.46872 8.75105 -1.74073 H -5.12726 4.89924 -2.03025 H -2.36874 -7.75901 -2.12716 C 11.53875 -3.50325 -2.36514 C 9.21229 6.75114 -2.60151 C 7.66688 6.70599 -2.54013 C 10.11246 -4.10280 -2.38031 C -3.06339 4.54008 -2.69922 C -0.63197 -6.56938 -2.76335 H -2.59783 2.63506 -3.70416 H -0.98502 -4.63290 -3.75448 H -2.44147 -5.37146 -3.07298 H -4.21821 2.70002 -2.99588 H 9.20888 -6.09902 -2.46968 H 6.01490 8.14806 -2.55005 C 10.20649 -5.64549 -2.45216 C 7.11046 8.14916 -2.58250 C -3.45683 3.28862 -3.52003 C -1.49744 -5.58587 -3.58683 H -4.68729 5.70987 -3.53720 H -1.61532 -8.29719 -3.63228 H 7.54430 4.93604 -3.83893 H 9.32805 -2.51399 -3.68249 H 1.31250 -7.56091 -2.97275 H -1.70829 6.24928 -2.92511 H 9.54304 7.24269 -3.52458 H 12.08482 -3.79487 -3.27057 H 1.26673 -5.94332 -3.69034 H -1.09121 4.76044 -3.65750 C 0.68297 -6.85525 -3.52720 C -1.99769 5.34786 -3.47780 C 7.15989 5.96113 -3.78998 C 9.39881 -3.60715 -3.65286 H 6.06540 5.91798 -3.82411 H 8.38653 -4.01782 -3.74026 H 7.42240 8.65084 -3.50665 H 10.73551 -5.95314 -3.36239 H -1.73465 -6.01496 -4.56807 H -3.86644 3.58421 -4.49369 H 7.49739 6.48315 -4.69243 H 9.96111 -3.92518 -4.53798 H -2.39187 5.65961 -4.45290 H 0.46651 -7.29294 -4.50957 N -10.48230 0.77817 0.56520 C -10.55417 -0.69499 0.10638 C -9.64571 0.84674 1.84263 C -9.77099 1.58329 -0.53614 H -11.24965 -4.11041 -3.01010 H -11.78998 -2.92042 -0.86803 C -11.16757 -3.02006 -2.93891 H -10.04922 -3.06771 -1.08822 H -12.08733 -2.58712 -3.35092 C -10.94880 -2.57997 -1.48764 H -10.33371 -2.70499 -3.57821 H -11.32683 -1.12405 0.75047 C -10.79976 -1.05329 -1.36141 H -9.59388 -1.11671 0.41176 H -11.69670 -0.57090 -1.76266 H -9.95529 -0.73193 -1.97947 H -8.29217 -0.61347 6.07311 H -7.41634 5.27515 -2.17534 H -9.26624 1.10805 4.52907 H -9.39962 3.73796 -2.16363 C -8.91639 -0.91215 5.22352 C -7.78261 4.84042 -1.23858 H -7.85926 0.33410 3.80670 H -7.89582 2.83150 -2.03197 H -9.93427 -1.07757 5.59729 H -8.42278 5.58577 -0.75096 C -8.89538 0.15587 4.12506 C -8.54691 3.53840 -1.49996 H -8.53680 -1.87135 4.85049 H -6.91589 4.66721 -0.58888 H -9.90547 1.82292 2.26161 H -10.55248 1.74889 -1.28300 C -9.74082 -0.25115 2.90504 C -9.04777 2.88917 -0.19745 H -8.61373 0.90010 1.48849 H -9.04692 0.88433 -0.96092 H -10.77170 -0.43031 3.22661 H -9.69395 3.59732 0.33094 H -9.35515 -1.19733 2.51209 H -8.18651 2.69224 0.44897 C -11.87650 1.34731 0.81509 H -12.23754 0.77977 1.67679 H -11.72646 2.37839 1.13521 H -12.53512 1.77270 -1.22088 H -13.15843 0.25886 -0.55771 C -12.91078 1.29627 -0.30759 C -14.19502 2.01623 0.14098 H -13.95550 3.05346 0.41165 H -14.57968 1.53622 1.05086 H -14.93724 2.51654 -1.85054 H -15.55691 0.98165 -1.21706 C -15.27977 2.00646 -0.94104 H -16.18452 2.51573 -0.59047 36 Ph(NO2) (14) charge= 0 spin= 1 O 1.08956 2.28981 0.00000 N -0.00010 1.71771 0.00000 O -1.08990 2.28955 0.00000 C 1.22085 -0.42756 0.00000 C 0.00000 0.24476 0.00000 H 2.15325 -2.36305 0.00000 H -2.14286 0.14020 0.00000 C 1.21251 -1.82078 0.00000 C -1.22078 -0.42764 0.00000 C 0.00012 -2.51629 0.00000 C -1.21219 -1.82097 0.00000 H 0.00019 -3.60266 0.00000 H -2.15300 -2.36323 0.00000 H 2.14273 0.14076 0.00000 37 Ph(NO2) (14) charge= -1 spin= 2 O -1.12696 2.30424 0.00000 N -0.00001 1.68314 0.00000 O 1.12693 2.30425 0.00000 C -1.22323 -0.43437 0.00000 C 0.00000 0.29016 0.00000 H -2.15706 -2.35964 0.00000 H 2.14526 0.13433 0.00000 C -1.20896 -1.82049 0.00000 C 1.22324 -0.43436 0.00000 C 0.00001 -2.54199 0.00000 C 1.20898 -1.82048 0.00000 H 0.00002 -3.62999 0.00000 H 2.15709 -2.35962 0.00000 H -2.14526 0.13431 0.00000 38 Ph(NO2)2 (15) charge= 0 spin= 1 planar O 0.00000 1.25011 -2.14719 O 0.00000 -1.25011 -2.14719 N 0.00000 1.66963 -1.00504 N 0.00000 -1.66963 -1.00504 O 0.00000 2.86719 -0.71205 O 0.00000 -2.86719 -0.71205 C 0.00000 0.71104 0.16438 C 0.00000 -0.71104 0.16438 H 0.00000 2.45584 1.37135 H 0.00000 -2.45584 1.37135 C 0.00000 1.37521 1.39496 C 0.00000 -1.37521 1.39496 C 0.00000 0.69455 2.60755 C 0.00000 -0.69455 2.60755 H 0.00000 1.25619 3.53647 H 0.00000 -1.25619 3.53647 39 Ph(NO2)2 (15) charge= -1 spin= 2 planar O 0.90001 0.93994 -1.93739 O -0.90001 -0.93994 -1.93739 N 0.29602 1.47756 -0.97538 N -0.29602 -1.47756 -0.97538 O -0.03302 2.70076 -0.98424 O 0.03302 -2.70076 -0.98424 C 0.01619 0.71425 0.18209 C -0.01619 -0.71425 0.18209 H -0.02448 2.48376 1.39347 H 0.02448 -2.48376 1.39347 C -0.03302 1.40043 1.41692 C 0.03302 -1.40043 1.41692 C -0.02754 0.70700 2.61070 C 0.02754 -0.70700 2.61070 H -0.03625 1.25195 3.54892 H 0.03625 -1.25195 3.54892 40 Ph(NO2)2 (15) charge= 0 spin= 1 O 0.89727 1.05619 -1.87355 O -0.89727 -1.05619 -1.87355 N 0.13520 1.48830 -1.01638 N -0.13520 -1.48830 -1.01638 O -0.48463 2.54688 -1.06588 O 0.48463 -2.54688 -1.06588 C 0.00313 0.69911 0.22238 C -0.00313 -0.69911 0.22238 H -0.00232 2.48170 1.39613 H 0.00232 -2.48170 1.39613 C -0.00781 1.39824 1.42429 C 0.00781 -1.39824 1.42429 C -0.00781 0.69732 2.63103 C 0.00781 -0.69732 2.63103 H -0.01101 1.24546 3.56787 H 0.01101 -1.24546 3.56787 41 Ph(NO2)2 (15) charge= -1 spin= 2 O 0.88664 0.97380 -1.94312 O -0.88664 -0.97380 -1.94312 N 0.29840 1.50507 -0.97734 N -0.29840 -1.50507 -0.97734 O -0.00694 2.73221 -0.95098 O 0.00694 -2.73221 -0.95098 C 0.00694 0.71726 0.16890 C -0.00694 -0.71726 0.16890 H -0.09744 2.47601 1.37073 H 0.09744 -2.47601 1.37073 C -0.07253 1.39333 1.40680 C 0.07253 -1.39333 1.40680 C -0.05332 0.70685 2.60429 C 0.05332 -0.70685 2.60429 H -0.09225 1.25452 3.54341 H 0.09225 -1.25452 3.54341 42 Q (16) charge= 0 spin= 1 H 0.00000 2.49686 1.16644 N 0.00000 1.42116 -1.21189 C 0.00000 1.41161 1.19314 C 0.00000 0.71105 -2.31956 C 0.00000 0.70900 2.37796 C 0.00000 0.71560 -0.04221 C 0.00000 -0.71560 -0.04221 C 0.00000 -0.70900 2.37796 C 0.00000 -0.71105 -2.31956 C 0.00000 -1.41161 1.19314 N 0.00000 -1.42116 -1.21189 H 0.00000 -2.49686 1.16644 H 0.00000 1.25445 -3.26382 H 0.00000 -1.25445 -3.26382 H 0.00000 1.24232 3.32464 H 0.00000 -1.24232 3.32464 43 Q (16) charge= -1 spin= 2 H 0.00000 2.48502 1.17113 N 0.00000 1.45228 -1.21467 C 0.00000 1.39669 1.19466 C 0.00000 0.69123 -2.34174 C 0.00000 0.69845 2.40871 C 0.00000 0.72507 -0.04961 C 0.00000 -0.72507 -0.04961 C 0.00000 -0.69845 2.40871 C 0.00000 -0.69123 -2.34174 C 0.00000 -1.39669 1.19466 N 0.00000 -1.45228 -1.21467 H 0.00000 -2.48502 1.17113 H 0.00000 1.23502 -3.29072 H 0.00000 -1.23502 -3.29072 H 0.00000 1.24794 3.35021 H 0.00000 -1.24794 3.35021 44 Q[(CH3)2)5NO2] (17) charge= 0 spin= 1 O -1.98967 -2.10970 0.77368 O -3.43623 -1.27782 -0.63518 N 1.75999 1.43808 0.04117 N 0.49129 -1.07423 -0.07116 N -2.41018 -1.21722 0.04632 C -0.37222 2.53307 0.04959 C 0.39815 1.34444 0.03515 C -0.24048 0.06959 0.00955 C -2.40066 1.21525 -0.01066 C 1.80242 -0.96562 -0.07825 C 2.45507 0.32189 -0.00049 C -1.66422 0.05069 0.00888 C -1.74839 2.46632 0.02070 C 3.95644 0.43126 0.02060 H -2.34355 3.37414 0.02513 H 0.15769 3.47991 0.07661 C 2.60257 -2.23665 -0.17959 H -3.48225 1.15103 -0.04059 H 4.24173 1.48304 0.08452 H 4.40218 -0.00263 -0.88326 H 4.38452 -0.10620 0.87594 H 1.92123 -3.08748 -0.23416 H 3.26028 -2.36390 0.68945 H 3.24561 -2.23562 -1.06871 45 Q[(CH3)2)5NO2] (17) charge= -1 spin= 2 O 1.88560 -2.31614 0.00035 O 3.70946 -1.09127 -0.00030 N -1.76529 1.45183 0.00003 N -0.52999 -1.07788 -0.00001 N 2.44541 -1.19644 0.00000 C 0.36705 2.52098 0.00007 C -0.40510 1.33936 0.00004 C 0.23145 0.03221 0.00002 C 2.40868 1.21726 -0.00003 C -1.86680 -0.94005 -0.00004 C -2.48211 0.32359 -0.00001 C 1.68097 0.00095 0.00000 C 1.76308 2.44323 0.00002 C -3.98611 0.47733 -0.00003 H 2.35613 3.35662 0.00005 H -0.16037 3.47075 0.00006 C -2.66854 -2.22138 -0.00009 H 3.48762 1.14431 -0.00006 H -4.23568 1.54210 -0.00024 H -4.44867 0.00980 0.88105 H -4.44869 0.00943 -0.88090 H -1.97414 -3.06528 -0.00021 H -3.32158 -2.30586 -0.88168 H -3.32144 -2.30602 0.88160 46 Q(5NO2) (17') charge= 0 spin= 1 planar O 2.74305 -0.44085 0.00000 O 2.15302 -2.53196 0.00000 N -1.95797 1.86756 0.00000 N 0.84333 1.47600 0.00000 N 1.89654 -1.32396 0.00000 C -2.31677 -0.48662 0.00000 C -1.42195 0.61304 0.00000 C 0.00000 0.40824 0.00000 C -0.43626 -1.99920 0.00000 C 0.29427 2.67031 0.00000 C -1.11080 2.87218 0.00000 C 0.45948 -0.95010 0.00000 C -1.82840 -1.77136 0.00000 H -1.52452 3.87941 0.00000 H -2.50354 -2.62122 0.00000 H -3.38008 -0.26927 0.00000 H 0.97019 3.52440 0.00000 H -0.04128 -3.00698 0.00000 47 Q(5NO2) (17') charge= 0 spin= 1 O -2.08007 -1.68413 0.73765 O -3.15378 -0.37704 -0.64504 N 2.66758 0.37563 0.01479 N 0.59630 -1.55525 -0.13467 N -2.16988 -0.68899 0.02871 C 1.03933 2.13093 0.08822 C 1.35509 0.74925 0.03158 C 0.31189 -0.23018 -0.01512 C -1.31936 1.59052 0.02849 C 1.86989 -1.87951 -0.15846 C 2.90993 -0.91388 -0.06701 C -1.03155 0.24498 0.00774 C -0.27454 2.54065 0.08020 H 3.95218 -1.22888 -0.07530 H -0.52193 3.59693 0.11658 H 1.86338 2.83590 0.12970 H 2.11174 -2.93610 -0.26171 H -2.35661 1.90512 0.01418 48 Q(5NO2) (17') charge= -1 spin= 2 O -1.97716 -1.96865 0.00011 O -3.32711 -0.23831 -0.00026 N 2.67387 0.48954 -0.00013 N 0.69853 -1.55114 0.00003 N -2.16022 -0.73222 0.00002 C 0.96900 2.15599 -0.00009 C 1.34108 0.79448 -0.00021 C 0.32721 -0.25521 -0.00025 C -1.37501 1.54993 0.00025 C 2.01583 -1.80994 0.00020 C 2.98247 -0.80996 0.00003 C -1.05884 0.16900 -0.00004 C -0.38173 2.51574 0.00018 H 4.04526 -1.06358 0.00006 H -0.66238 3.56791 0.00033 H 1.76493 2.89541 0.00006 H 2.30451 -2.86256 0.00033 H -2.42341 1.81498 0.00056 49 Q(6NO2) (18) charge= 0 spin= 1 H -0.75520 -2.80166 0.00000 N 1.78847 -2.21509 0.00000 C -0.56713 -1.73310 0.00000 C 3.01341 -1.73684 0.00000 C -1.59511 -0.82064 0.00000 C 0.78202 -1.29244 0.00000 C 1.06668 0.10909 0.00000 C -1.28903 0.56040 0.00000 C 3.29602 -0.34040 0.00000 O -3.54726 1.07206 0.00000 C 0.00000 1.03930 0.00000 N 2.35126 0.57322 0.00000 N -2.40402 1.52712 0.00000 H 0.20854 2.10169 0.00000 O -2.12401 2.72400 0.00000 H 3.83095 -2.45626 0.00000 H 4.32828 0.00598 0.00000 H -2.63351 -1.12721 0.00000 50 Q(6NO2) (18) charge= 0 spin= 1 H -0.73129 -2.79670 0.00000 N 1.80420 -2.19868 0.00000 C -0.55083 -1.72490 0.00000 C 3.05822 -1.70016 0.00000 C -1.58640 -0.82588 0.00000 C 0.81279 -1.28811 0.00000 C 1.07280 0.13876 0.00000 C -1.32793 0.56916 0.00000 C 3.31756 -0.32774 0.00000 O -3.59554 1.01266 0.00000 C 0.00000 1.04148 0.00000 N 2.36864 0.60904 0.00000 N -2.41485 1.47014 0.00000 H 0.19480 2.10571 0.00000 O -2.17361 2.70900 0.00000 H 3.87645 -2.42069 0.00000 H 4.35132 0.02707 0.00000 H -2.62126 -1.14792 0.00000 51 Q(NO2)2 (19) charge= 0 spin= 1 O 0.00000 2.87576 -1.75463 H 0.00000 2.46797 0.34749 N 0.00000 1.67803 -2.04176 N 0.00000 1.42608 2.74277 C 0.00000 1.38678 0.34336 O 0.00000 1.24966 -3.18039 C 0.00000 0.71417 3.84758 C 0.00000 0.72339 -0.86625 C 0.00000 0.70853 1.58088 C 0.00000 -0.70853 1.58088 C 0.00000 -0.72339 -0.86625 C 0.00000 -0.71417 3.84758 O 0.00000 -1.24966 -3.18039 C 0.00000 -1.38678 0.34336 N 0.00000 -1.42608 2.74277 N 0.00000 -1.67803 -2.04176 H 0.00000 -2.46797 0.34749 O 0.00000 -2.87576 -1.75463 H 0.00000 1.25534 4.79216 H 0.00000 -1.25534 4.79216 52 Q(NO2)2 (19) charge= 0 spin= 1 O -0.43066 2.54988 -2.13907 H -0.00068 2.49513 0.36433 N 0.16667 1.48201 -2.06007 N -0.02036 1.42244 2.76418 C -0.01232 1.41156 0.36546 O 0.93925 1.01892 -2.89195 C -0.01028 0.71241 3.87141 C 0.00171 0.71030 -0.81316 C -0.01232 0.71311 1.59978 C 0.01232 -0.71311 1.59978 C -0.00171 -0.71030 -0.81316 C 0.01028 -0.71241 3.87141 O -0.93925 -1.01892 -2.89195 C 0.01232 -1.41156 0.36546 N 0.02036 -1.42244 2.76418 N -0.16667 -1.48201 -2.06007 H 0.00068 -2.49513 0.36433 O 0.43066 -2.54988 -2.13907 H -0.01825 1.25664 4.81405 H 0.01825 -1.25664 4.81405 53 Q(NO2)2 (19) charge= -1 spin= 2 O -0.33332 2.60845 -2.10820 H -0.00661 2.48322 0.35822 N 0.19024 1.48395 -2.05209 N -0.06559 1.43524 2.76340 C -0.03144 1.40076 0.36329 O 0.92676 1.02087 -2.93337 C -0.03144 0.69176 3.89437 C -0.00498 0.70789 -0.84174 C -0.03301 0.72152 1.61065 C 0.03301 -0.72152 1.61065 C 0.00498 -0.70789 -0.84174 C 0.03144 -0.69176 3.89437 O -0.92676 -1.02087 -2.93337 C 0.03144 -1.40076 0.36329 N 0.06559 -1.43524 2.76340 N -0.19024 -1.48395 -2.05209 H 0.00661 -2.48322 0.35822 O 0.33332 -2.60845 -2.10820 H -0.05638 1.24204 4.83567 H 0.05638 -1.24204 4.83567 54 Q(NO2)2 (19) charge= -2 spin= 1 O 0.80006 2.65598 -1.97139 H 0.00297 2.50729 0.34957 N 0.70983 1.36667 -1.95882 N -0.12905 1.42262 2.72900 C -0.01442 1.42349 0.33502 O 1.13859 0.68807 -2.95661 C -0.06974 0.71480 3.83170 C 0.12905 0.72950 -0.88903 C -0.04807 0.73464 1.53967 C 0.04807 -0.73464 1.53967 C -0.12905 -0.72950 -0.88903 C 0.06974 -0.71480 3.83170 O -1.13859 -0.68807 -2.95661 C 0.01442 -1.42349 0.33502 N 0.12905 -1.42262 2.72900 N -0.70983 -1.36667 -1.95882 H -0.00297 -2.50729 0.34957 O -0.80006 -2.65598 -1.97139 H -0.13169 1.24997 4.77902 H 0.13169 -1.24997 4.77902 55 Q(NO2)2 (19) charge= -2 spin= 3 O 0.13845 2.73089 -2.01515 H -0.00059 2.48276 0.35066 N 0.36991 1.46847 -2.01447 N -0.09602 1.43217 2.75520 C -0.03764 1.40096 0.35458 O 0.96246 0.91537 -2.99433 C -0.04734 0.69391 3.88492 C 0.03764 0.72167 -0.87621 C -0.04689 0.72552 1.58868 C 0.04689 -0.72552 1.58868 C -0.03764 -0.72167 -0.87621 C 0.04734 -0.69391 3.88492 O -0.96246 -0.91537 -2.99433 C 0.03764 -1.40096 0.35458 N 0.09602 -1.43217 2.75520 N -0.36991 -1.46847 -2.01447 H 0.00059 -2.48276 0.35066 O -0.13845 -2.73089 -2.01515 H -0.08603 1.23907 4.82823 H 0.08603 -1.23907 4.82823 56 TBA charge= 1 spin= 1 N -0.12781 -0.53725 -0.19582 C -1.36885 -1.35012 -0.62863 C -2.46413 -0.67727 -1.46379 C -3.64993 -1.64935 -1.64146 C -4.51666 -1.82853 -0.38890 H -3.95185 -2.24437 0.45439 H -4.94287 -0.87001 -0.06733 H -5.34878 -2.51262 -0.58911 H -4.27307 -1.26178 -2.45596 H -3.27751 -2.62644 -1.98014 H -2.06882 -0.42103 -2.45112 H -2.83034 0.25100 -1.01623 H -1.76431 -1.77028 0.29912 H -0.96019 -2.17459 -1.21834 C 0.22189 0.45564 -1.30219 C 0.97462 -1.61024 -0.04230 C -0.33559 0.14516 1.15769 C 1.52483 1.24064 -1.16475 C 1.62811 2.27212 -2.30238 C 2.91442 3.10101 -2.22576 H 3.80369 2.46115 -2.28065 H 2.96669 3.66603 -1.28623 H 2.96572 3.81823 -3.05268 H 1.58414 1.75094 -3.26814 H 0.75751 2.94095 -2.26776 H 2.38825 0.56867 -1.22004 H 1.57811 1.76398 -0.20273 H 0.24028 -0.13348 -2.22283 H -0.62133 1.14356 -1.36440 C 2.18112 -1.32385 0.85517 C 3.18150 -2.48769 0.73845 C 4.40722 -2.28680 1.63566 H 5.09606 -3.13508 1.55452 H 4.11573 -2.19224 2.68894 H 4.95825 -1.37989 1.35817 H 2.67992 -3.42711 1.00783 H 3.50285 -2.59373 -0.30696 H 1.86738 -1.23568 1.90025 H 2.68514 -0.38947 0.58852 H 1.28950 -1.82878 -1.06652 H 0.45615 -2.49154 0.34208 C -1.41990 1.21671 1.26456 C -1.44751 1.78058 2.70986 C -1.83784 3.26092 2.76539 H -1.08921 3.88420 2.26073 H -2.80433 3.43643 2.27689 H -1.91916 3.60320 3.80282 H -0.52846 -0.66702 1.86430 H 0.62294 0.58774 1.41870 H -2.40327 0.81454 1.02019 H -1.22256 2.03452 0.56247 H -0.46548 1.64591 3.18102 H -2.15197 1.19145 3.30722