54 2CzPN/Gaussian 16 Photocat (PBE1PBE 6-31G(d,p)) Opt Freq Dichloromethane/Output/2CzPN.log C -1.31767 0.63474 -0.31276 C -1.31781 -0.63477 0.31310 C -2.53369 -1.25924 0.59219 H -2.52782 -2.22358 1.08698 C -3.74375 -0.64196 0.29226 C -3.74362 0.64221 -0.29233 C -2.53344 1.25936 -0.59203 H -2.52738 2.22373 -1.08678 C 0.93317 0.73508 -1.37492 C 0.99781 -0.47153 -2.06361 H 0.15555 -1.15237 -2.10500 C 2.19267 -0.78038 -2.70276 H 2.27649 -1.72409 -3.23271 C 3.28275 0.09995 -2.67880 H 4.20170 -0.17325 -3.18770 C 3.19354 1.32254 -2.02528 H 4.03085 2.01396 -2.02645 C 2.00695 1.65054 -1.36825 C 1.56749 2.81246 -0.62791 C 2.18397 4.01185 -0.27074 H 3.20347 4.21905 -0.58206 C 1.47733 4.92920 0.49712 H 1.94364 5.86696 0.78192 C 0.16895 4.65398 0.91507 H -0.36316 5.38006 1.52180 C -0.46811 3.46568 0.57183 H -1.47675 3.25873 0.91365 C 0.24260 2.55991 -0.21056 C 0.93305 -0.73528 1.37522 C 0.99777 0.47125 2.06406 H 0.15545 1.15200 2.10575 C 2.19277 0.78013 2.70292 H 2.27665 1.72379 3.23296 C 3.28293 -0.10008 2.67853 H 4.20200 0.17314 3.18720 C 3.19367 -1.32259 2.02486 H 4.03104 -2.01392 2.02569 C 2.00692 -1.65061 1.36813 C 1.56738 -2.81248 0.62774 C 2.18388 -4.01177 0.27029 H 3.20348 -4.21890 0.58130 C 1.47711 -4.92912 -0.49746 H 1.94344 -5.86679 -0.78249 C 0.16858 -4.65400 -0.91500 H -0.36364 -5.38008 -1.52163 C -0.46851 -3.46580 -0.57145 H -1.47727 -3.25893 -0.91297 C 0.24235 -2.56002 0.21080 C -4.97241 -1.29935 0.60075 C -4.97213 1.29978 -0.60106 N -0.13160 1.28737 -0.65790 N -0.13189 -1.28758 0.65849 N -5.97007 -1.83834 0.85016 N -5.96968 1.83889 -0.85064 94 4CzIPN/Gaussian 16 Photocat (PBE1PBE 6-31G(d,p)) Opt Freq Dichloromethane/Output/4CzIPN.log N 2.88763 3.14906 1.37147 N 2.88691 -3.14979 -1.37175 N 3.69043 -0.00044 -0.00014 N -0.48656 2.32872 0.74257 N -1.93366 0.00010 0.00003 N -0.48702 -2.32879 -0.74275 C 1.58426 -1.14505 -0.38360 C 2.29507 -0.00031 -0.00008 C -2.74973 -0.85088 0.75324 C -0.53687 -0.00004 -0.00001 C 5.85219 -0.50941 0.51416 C 2.29829 -2.25773 -0.91894 C 0.17616 1.16241 0.36217 C -1.48229 -2.42733 -1.72312 C 4.50349 -0.80212 0.80716 C 4.50357 0.80132 -0.80725 C -4.09821 0.54337 -0.47721 C 4.13884 -1.71948 1.78662 H 3.09903 -1.91326 2.02791 C -4.09830 -0.54256 0.47761 C -2.74961 0.85131 -0.75304 C 4.13902 1.71868 -1.78676 H 3.09923 1.91239 -2.02819 C 5.85224 0.50867 -0.51406 C 1.58452 1.14455 0.38347 C -2.04763 3.71729 1.66286 C 0.17592 -1.16263 -0.36226 C 2.29878 2.25712 0.91874 C -2.39143 1.81638 -1.68757 H -1.35513 2.02567 -1.92656 C 6.86261 -1.17555 1.20952 H 7.90645 -0.96240 0.99971 C 5.16357 -2.37211 2.46234 H 4.91129 -3.09765 3.22926 C 6.86273 1.17490 -1.20924 H 7.90656 0.96180 -0.99928 C -0.40658 -3.55406 -0.06256 C -1.36678 4.43164 0.60496 C -2.04857 -3.71689 -1.66295 C -1.86488 1.49644 2.68064 H -1.39590 0.52201 2.74957 C -2.39170 -1.81609 1.68768 H -1.35542 -2.02573 1.92649 C -1.48172 2.42756 1.72300 C 0.39472 -3.91455 1.01556 H 1.11751 -3.23052 1.44686 C -5.11066 1.25216 -1.12454 H -6.15363 1.02791 -0.92183 C -0.40578 3.55396 0.06237 C 0.39556 3.91419 -1.01581 H 1.11813 3.22995 -1.44713 C -3.41741 -2.51323 2.31605 H -3.16370 -3.28241 3.03885 C -2.88204 1.86033 3.55529 H -3.21386 1.14596 4.30220 C -3.05967 4.06476 2.55841 H -3.50709 5.05355 2.52580 C 5.16382 2.37139 -2.46229 H 4.91161 3.09691 -3.22925 C -5.11085 -1.25107 1.12507 H -6.15379 -1.02652 0.92251 C 6.51005 -2.10832 2.17653 H 7.28486 -2.63576 2.72364 C -1.86526 -1.49608 -2.68071 H -1.39602 -0.52178 -2.74964 C -3.41703 2.51381 -2.31581 H -3.16321 3.28289 -3.03866 C -1.36787 -4.43145 -0.60510 C -3.47948 3.12616 3.49262 H -4.27075 3.37858 4.19132 C 6.51026 2.10767 -2.17628 H 7.28512 2.63520 -2.72322 C -1.51160 5.70985 0.06538 H -2.25027 6.39533 0.46967 C -0.70606 6.08461 -1.00268 H -0.80692 7.07604 -1.43242 C -4.76227 2.24260 -2.03454 H -5.53896 2.80648 -2.54131 C -2.88264 -1.85964 -3.55525 H -3.21430 -1.14516 -4.30211 C -4.76261 -2.24163 2.03499 H -5.53939 -2.80531 2.54185 C 0.23292 5.19337 -1.53700 H 0.84922 5.50218 -2.37541 C -3.06085 -4.06402 -2.55836 H -3.50857 -5.05267 -2.52571 C 0.23176 -5.19370 1.53673 H 0.84801 -5.50270 2.37511 C -1.51298 -5.70965 -0.06557 H -2.25185 -6.39493 -0.46985 C -0.70748 -6.08467 1.00243 H -0.80859 -7.07608 1.43213 C -3.48048 -3.12529 -3.49252 H -4.27192 -3.37745 -4.19111 103 Cu/Gaussian 16 Photocat (B3LYP 6-31+G(d,p) SBKJC-VDZ) Opt Freq Dichloromethane/Output/Cu.log Cu -0.77551 0.27187 -0.02751 P -0.01882 -1.78160 0.66136 O 2.32589 -0.48900 -0.39536 N -1.85597 0.10144 -1.85783 C 1.14528 -2.52539 -0.54627 P 0.77819 1.92935 0.17983 N -2.74687 0.68641 0.65436 C 0.98806 -3.78582 -1.13657 H 0.17064 -4.42763 -0.82786 C 1.86946 -4.20273 -2.13736 H 1.73691 -5.17623 -2.59831 C 2.92170 -3.37903 -2.55199 H 3.58980 -3.72745 -3.33086 C 3.12066 -2.12157 -1.96923 C 2.21328 -1.73407 -0.98232 C 2.76449 0.53546 -1.21309 C 2.18253 1.79277 -1.00864 C 2.60127 2.83716 -1.84625 H 2.16744 3.82379 -1.73900 C 3.54896 2.60371 -2.84431 H 3.85965 3.41879 -3.49001 C 4.09176 1.32832 -3.02857 H 4.81662 1.17051 -3.81835 C 3.70933 0.26341 -2.20609 C 4.26997 -1.16110 -2.29098 C 5.35757 -1.32300 -1.19239 H 4.94804 -1.12897 -0.19735 H 6.17724 -0.62031 -1.37187 H 5.75637 -2.34212 -1.20880 C 4.89670 -1.45240 -3.66056 H 5.30290 -2.46646 -3.68767 H 5.73095 -0.77344 -3.85307 H 4.16697 -1.34705 -4.46905 C -1.39241 -0.15401 -3.08483 C 0.09240 -0.19223 -3.28249 H 0.56447 0.67274 -2.81291 H 0.35018 -0.20499 -4.34306 H 0.51125 -1.08956 -2.81861 C -2.27180 -0.39439 -4.16646 H -1.85755 -0.59874 -5.14730 C -3.63490 -0.36995 -3.96608 H -4.32190 -0.55797 -4.78566 C -4.14384 -0.08937 -2.67851 C -3.20119 0.14877 -1.64682 C -3.15434 1.01071 1.88187 C -2.12045 1.33615 2.91701 H -1.12233 1.08590 2.56142 H -2.31606 0.80360 3.85277 H -2.14498 2.40773 3.14433 C -4.53100 1.08224 2.20665 H -4.82126 1.34063 3.21931 C -5.47927 0.82754 1.24205 H -6.53886 0.87441 1.47462 C -5.06629 0.50885 -0.07229 C -3.67274 0.45396 -0.31805 C -5.99230 0.24940 -1.13504 H -7.05497 0.29038 -0.91763 C -5.54746 -0.03791 -2.39238 H -6.24784 -0.23030 -3.19907 C -1.28916 -3.08591 0.87012 C -2.43957 -3.01463 0.06977 H -2.55323 -2.19928 -0.63511 C -3.43481 -3.98833 0.17302 H -4.32052 -3.92221 -0.45157 C -3.29213 -5.03794 1.08586 H -4.06808 -5.79231 1.17323 C -2.14954 -5.11271 1.88950 H -2.03544 -5.92648 2.59929 C -1.15017 -4.14259 1.78192 H -0.26611 -4.20543 2.40791 C 0.91385 -1.83039 2.24261 C 0.27161 -1.35587 3.39659 H -0.75167 -1.00310 3.33835 C 0.93323 -1.34628 4.62355 H 0.42435 -0.97205 5.50657 C 2.25076 -1.80662 4.71176 H 2.77137 -1.78891 5.66425 C 2.89498 -2.28344 3.56865 H 3.91750 -2.64405 3.62873 C 2.23041 -2.29766 2.33933 H 2.74290 -2.67555 1.46200 C 0.11044 3.60538 -0.13246 C -1.13585 3.69820 -0.76931 H -1.66766 2.79031 -1.03540 C -1.69279 4.94775 -1.05531 H -2.65865 5.00798 -1.54756 C -1.00975 6.11377 -0.70048 H -1.44288 7.08548 -0.91736 C 0.23246 6.02899 -0.06037 H 0.76498 6.93329 0.21801 C 0.79071 4.78189 0.22218 H 1.75174 4.72331 0.72317 C 1.57073 2.06539 1.83518 C 0.97133 2.85436 2.83025 H 0.09605 3.45078 2.59893 C 1.49930 2.89011 4.12214 H 1.02476 3.50972 4.87728 C 2.63129 2.13493 4.43953 H 3.03999 2.15867 5.44508 C 3.23025 1.34519 3.45548 H 4.10236 0.74499 3.69327 C 2.70425 1.30631 2.16354 H 3.17354 0.67191 1.42355 37 EosinY/Gaussian 16 Photocat (PBE1PBE 6-31G(d,p)) Opt Freq Dichloromethane/Output/EosinY.log C -1.16744 -0.89389 -0.11841 C -2.32347 -1.66829 -0.01287 C -3.58536 -1.07408 0.03057 C -3.65066 0.32847 -0.02763 C -2.50303 1.08908 -0.12736 H -2.58616 2.16970 -0.16981 C -1.24127 0.49291 -0.17684 C -0.00001 1.32570 -0.35416 C 1.24124 0.49289 -0.17678 C 2.50302 1.08902 -0.12726 H 2.58618 2.16964 -0.16964 C 3.65063 0.32837 -0.02757 C 3.58531 -1.07418 0.03055 C 2.32341 -1.66836 -0.01296 C 1.16739 -0.89391 -0.11843 C 0.00011 3.21690 -1.73268 C 0.00011 3.68356 -0.33558 C 0.00022 4.98007 0.16818 H 0.00030 5.83536 -0.49955 C 0.00019 5.12809 1.55037 H 0.00028 6.12115 1.98775 C 0.00007 4.00683 2.39040 H 0.00004 4.15090 3.46632 C -0.00003 2.71222 1.87470 H -0.00015 1.84661 2.52939 C -0.00000 2.57497 0.49446 O -0.00003 -1.57889 -0.14713 O -4.71777 -1.77406 0.13178 H -4.50216 -2.72019 0.15736 O 4.71771 -1.77418 0.13175 H 4.50213 -2.72033 0.15725 O 0.00002 1.85578 -1.72083 O 0.00022 3.84878 -2.75931 Br -2.18875 -3.54105 0.08207 Br -5.33596 1.16215 0.03669 Br 5.33594 1.16202 0.03684 Br 2.18865 -3.54113 0.08174 91 FIr/Gaussian 16 Photocat (B3LYP 6-31+G(d,p) SBKJC-VDZ) Opt Freq Dichloromethane/Output/FIr.log Ir -0.80041 0.01158 -0.00396 F -4.51169 -2.47665 3.07917 F -3.78309 2.09191 3.84780 F -4.47180 2.60441 -3.04730 F -3.89631 -1.98710 -3.80919 N -0.87816 1.95667 0.69524 N -0.94046 -1.93075 -0.70102 N 0.91061 -0.31870 1.28238 N 0.90169 0.29531 -1.31348 C -1.76926 2.19548 1.70872 C -1.87660 3.49346 2.23743 H -2.57853 3.69066 3.03308 C -1.08549 4.51602 1.73836 H -1.16968 5.51760 2.14586 C -0.18229 4.23767 0.70543 C -0.10954 2.94530 0.21074 H 0.56702 2.68187 -0.58954 C -2.52346 1.01589 2.11710 C -2.23489 -0.18548 1.40265 C -2.91831 -1.36010 1.73680 H -2.73721 -2.29317 1.21693 C -3.85560 -1.33085 2.76023 C -4.16584 -0.18452 3.48547 H -4.90181 -0.18822 4.27930 C -3.48375 0.96933 3.13910 C -1.85370 -2.14561 -1.70030 C -2.00482 -3.44035 -2.22573 H -2.72357 -3.61863 -3.01077 C -1.23484 -4.48422 -1.73737 H -1.35227 -5.48304 -2.14319 C -0.30777 -4.23010 -0.71975 C -0.19205 -2.93975 -0.22728 H 0.50438 -2.69473 0.56175 C -2.58000 -0.94538 -2.09969 C -2.24619 0.24836 -1.39243 C -2.89651 1.44272 -1.72200 H -2.67837 2.37130 -1.20844 C -3.84790 1.43955 -2.73272 C -4.20397 0.30095 -3.44902 H -4.95031 0.32504 -4.23273 C -3.55279 -0.87233 -3.10828 C 2.12881 -0.18826 0.70193 C 3.29941 -0.35274 1.44593 H 4.25485 -0.23930 0.95652 C 3.24810 -0.65837 2.80910 C 1.96961 -0.78336 3.37744 H 1.83922 -1.01745 4.42697 C 0.84030 -0.60637 2.59454 H -0.15687 -0.69793 3.00806 C 2.12591 0.13151 -0.74439 C 0.82568 0.58457 -2.62085 H -0.17273 0.70323 -3.02497 C 1.95250 0.73367 -3.42144 H 1.81194 0.97208 -4.46708 C 3.22882 0.57617 -2.86838 C 3.28636 0.26588 -1.50142 H 4.24735 0.12861 -1.02510 C 4.50107 -0.85409 3.66233 C 4.48398 -2.28667 4.24496 H 5.37471 -2.44294 4.86153 H 4.48536 -3.03388 3.44482 H 3.60587 -2.46004 4.87338 C 4.48488 0.17694 4.81464 H 5.37442 0.04395 5.43835 H 3.60591 0.05929 5.45463 H 4.49003 1.19958 4.42385 C 5.79273 -0.66602 2.84950 H 5.87058 -1.39211 2.03359 H 6.65524 -0.81334 3.50554 H 5.86576 0.34217 2.42854 C 4.51964 0.73004 -3.67326 C 5.35676 1.87457 -3.05575 H 4.80781 2.82117 -3.08760 H 6.28496 1.99729 -3.62259 H 5.62457 1.66961 -2.01516 C 4.24271 1.06129 -5.14894 H 3.69985 2.00557 -5.25899 H 3.67006 0.26951 -5.64260 H 5.19377 1.16231 -5.67952 C 5.31525 -0.59406 -3.60284 H 6.24154 -0.49627 -4.17757 H 4.73545 -1.42100 -4.02522 H 5.58534 -0.85541 -2.57563 C 0.53297 -5.33949 -0.15770 C 0.69116 5.32205 0.14489 F 1.17040 -6.03194 -1.13584 F 1.48165 -4.88655 0.69533 F -0.21675 -6.24351 0.52574 F 1.48223 5.87390 1.10196 F -0.04163 6.33826 -0.37847 F 1.50865 4.87256 -0.83579 85 Ir/Gaussian 16 Photocat (B3LYP 6-31+G(d,p) SBKJC-VDZ) Opt Freq Dichloromethane/Output/Ir.log Ir -1.00673 -0.00187 -0.00110 N -1.11948 0.69990 -1.94816 N -1.12285 -0.70214 1.94630 N 0.71859 1.28509 0.30302 N 0.70010 -1.31169 -0.30986 C -2.01007 1.71671 -2.15414 C -2.16051 2.25500 -3.43947 H -2.86888 3.05739 -3.60391 C -1.40877 1.75679 -4.49677 H -1.52684 2.17070 -5.49269 C -0.50327 0.71693 -4.26151 H 0.10160 0.29693 -5.05635 C -0.38929 0.21810 -2.97227 H 0.29113 -0.58884 -2.73311 C -2.73860 2.13616 -0.95584 C -2.43413 1.40994 0.22681 C -3.11034 1.76809 1.40307 H -2.91106 1.23006 2.32489 C -4.04216 2.81021 1.41278 C -4.32633 3.52242 0.23930 H -5.05029 4.33111 0.24996 C -3.67491 3.18386 -0.94480 C -2.02280 -1.71028 2.15398 C -2.17594 -2.24718 3.43956 H -2.89159 -3.04279 3.60537 C -1.41769 -1.75596 4.49551 H -1.53785 -2.16874 5.49165 C -0.50315 -0.72442 4.25866 H 0.10672 -0.30978 5.05249 C -0.38662 -0.22686 2.96915 H 0.30076 0.57378 2.72872 C -2.75806 -2.12230 0.95716 C -2.45010 -1.39790 -0.22567 C -3.13252 -1.74886 -1.40048 H -2.93048 -1.21204 -2.32240 C -4.07374 -2.78252 -1.40867 C -4.36130 -3.49313 -0.23505 H -5.09244 -4.29535 -0.24454 C -3.70387 -3.16143 0.94768 C 1.93359 0.70437 0.15438 C 3.10844 1.44816 0.29646 H 4.06149 0.95756 0.16806 C 3.06322 2.81257 0.59588 C 1.78707 3.38259 0.73740 H 1.66158 4.43419 0.96569 C 0.65448 2.59850 0.58356 H -0.34225 3.01106 0.68724 C 1.92570 -0.74334 -0.16250 C 0.62096 -2.62010 -0.59028 H -0.38038 -3.02211 -0.69292 C 1.74571 -3.42306 -0.74779 H 1.60212 -4.47051 -0.97684 C 3.02409 -2.86977 -0.60853 C 3.08539 -1.50141 -0.30698 H 4.04823 -1.02531 -0.18105 C 4.31987 3.66683 0.76838 C 4.32835 4.25243 2.19964 H 5.22025 4.87164 2.33904 H 4.34529 3.45342 2.94804 H 3.45161 4.87856 2.38814 C 4.28799 4.81797 -0.26335 H 5.18020 5.44138 -0.14668 H 3.41147 5.45863 -0.13201 H 4.27497 4.42579 -1.28540 C 5.60880 2.85445 0.56004 H 5.69959 2.03991 1.28629 H 6.47368 3.51107 0.69074 H 5.66412 2.43107 -0.44830 C 4.31325 -3.67773 -0.76681 C 5.15383 -3.06061 -1.90858 H 4.60511 -3.08787 -2.85558 H 6.08031 -3.63016 -2.03284 H 5.42503 -2.02143 -1.70096 C 4.03249 -5.15147 -1.10366 H 3.48604 -5.25576 -2.04664 H 3.46070 -5.64745 -0.31279 H 4.98198 -5.68410 -1.21000 C 5.10908 -3.61458 0.55750 H 6.03446 -4.19097 0.45893 H 4.52748 -4.03806 1.38270 H 5.38023 -2.58842 0.82224 H -3.93006 -3.71438 1.85443 H -4.58848 -3.03586 -2.33182 H -4.55223 3.06890 2.33704 H -3.89851 3.73797 -1.85149 109 pDTCzDPmS/Gaussian 16 Photocat (PBE1PBE 6-31G(d,p)) Opt Freq Dichloromethane/Output/pDTCzDPmS.log S 0.00000 0.00003 4.22901 O 0.02253 1.27689 4.94533 N 2.98083 -1.22550 1.86183 N 3.09509 1.15753 1.98543 N 4.59867 -0.04328 0.69344 C 1.93083 -1.20982 2.66447 H 1.49853 -2.17032 2.93672 C 1.40004 -0.01941 3.15896 C 2.04376 1.15877 2.78687 H 1.70191 2.12103 3.16113 C 3.51896 -0.03682 1.54166 C 5.30369 1.09970 0.23329 C 5.13401 2.45751 0.48474 H 4.35081 2.81123 1.13744 C 6.00729 3.35351 -0.13036 H 5.86254 4.40793 0.07565 C 7.04267 2.95099 -0.98536 C 7.19336 1.58233 -1.22219 H 7.98079 1.21850 -1.87625 C 6.33626 0.66843 -0.62202 C 6.27051 -0.77383 -0.69333 C 7.04947 -1.69641 -1.38892 H 7.86530 -1.33618 -2.00580 C 6.77670 -3.05815 -1.28667 C 5.70239 -3.44965 -0.46748 H 5.46829 -4.50573 -0.36920 C 4.90997 -2.55048 0.23587 H 4.09503 -2.89492 0.85386 C 5.20218 -1.19182 0.11790 C 7.99458 3.94285 -1.65422 C 7.68007 5.39223 -1.27993 H 6.67109 5.68220 -1.59079 H 7.77168 5.56237 -0.20225 H 8.38673 6.05992 -1.78252 C 7.88162 3.80282 -3.17984 H 6.86309 4.02136 -3.51640 H 8.56347 4.50263 -3.67520 H 8.13758 2.79299 -3.51396 C 9.43518 3.63369 -1.21944 H 10.13188 4.33249 -1.69517 H 9.54303 3.72850 -0.13418 H 9.73433 2.61961 -1.50060 C 7.59332 -4.12042 -2.02113 C 8.22577 -5.07294 -0.99521 H 8.81098 -5.84477 -1.50691 H 8.89351 -4.52889 -0.31955 H 7.46750 -5.57552 -0.38768 C 6.66908 -4.91625 -2.95506 H 7.24042 -5.68553 -3.48591 H 5.86763 -5.41613 -2.40324 H 6.20773 -4.25856 -3.69871 C 8.71356 -3.50593 -2.86195 H 9.26912 -4.30152 -3.36789 H 8.32067 -2.83383 -3.63192 H 9.42360 -2.94614 -2.24440 O -0.02253 -1.27680 4.94536 N -2.98084 1.22551 1.86180 N -3.09509 -1.15751 1.98545 N -4.59867 0.04328 0.69344 C -1.93083 1.20985 2.66445 H -1.49853 2.17036 2.93668 C -1.40004 0.01946 3.15896 C -2.04376 -1.15874 2.78689 H -1.70191 -2.12098 3.16117 C -3.51896 0.03683 1.54167 C -5.30369 -1.09971 0.23330 C -5.13401 -2.45752 0.48476 H -4.35081 -2.81123 1.13746 C -6.00730 -3.35352 -0.13034 H -5.86255 -4.40794 0.07567 C -7.04268 -2.95100 -0.98534 C -7.19336 -1.58234 -1.22218 H -7.98079 -1.21852 -1.87624 C -6.33626 -0.66844 -0.62202 C -6.27051 0.77381 -0.69333 C -7.04947 1.69640 -1.38893 H -7.86530 1.33616 -2.00581 C -6.77669 3.05813 -1.28669 C -5.70239 3.44964 -0.46750 H -5.46828 4.50572 -0.36923 C -4.90996 2.55047 0.23585 H -4.09502 2.89491 0.85385 C -5.20217 1.19181 0.11789 C -7.99458 -3.94286 -1.65420 C -7.68008 -5.39225 -1.27990 H -6.67110 -5.68222 -1.59076 H -7.77169 -5.56238 -0.20222 H -8.38674 -6.05993 -1.78248 C -7.88163 -3.80284 -3.17982 H -6.86310 -4.02139 -3.51637 H -8.56348 -4.50265 -3.67517 H -8.13758 -2.79302 -3.51394 C -9.43519 -3.63370 -1.21941 H -10.13189 -4.33250 -1.69515 H -9.54303 -3.72850 -0.13416 H -9.73433 -2.61962 -1.50058 C -7.59331 4.12040 -2.02115 C -8.22574 5.07294 -0.99524 H -8.81095 5.84477 -1.50694 H -8.89348 4.52891 -0.31956 H -7.46746 5.57552 -0.38772 C -6.66908 4.91622 -2.95511 H -7.24041 5.68548 -3.48597 H -5.86762 5.41609 -2.40330 H -6.20774 4.25851 -3.69875 C -8.71357 3.50591 -2.86195 H -9.26912 4.30150 -3.36791 H -8.32069 2.83378 -3.63191 H -9.42361 2.94615 -2.24438 61 Rubpy3CCDC1115193/Gaussian 16 Photocat (B3LYP 6-31+G(d,p) SBKJC-VDZ) Opt Freq Dichloromethane/Output/Rubpy3CCDC1115193.log Ru -0.00120 0.00196 0.00150 N -1.28001 1.28780 -1.05480 C -2.55369 1.37040 -0.57839 C -3.49204 2.21005 -1.18482 C -3.12057 2.97284 -2.28905 C -1.81310 2.87953 -2.76742 C -0.92473 2.02677 -2.12182 H -4.50165 2.27231 -0.80003 H -3.84092 3.62781 -2.76619 H -1.47927 3.45457 -3.62304 H 0.09942 1.92001 -2.45594 N -0.48584 -1.74929 -1.04828 N 1.74953 0.45677 -1.06219 N -1.79913 -0.20791 1.06396 N 0.72147 1.66935 1.05130 N 1.08971 -1.44918 1.05434 C -2.84860 0.52096 0.59085 C 0.08589 -2.89295 -0.57808 C -1.31994 -1.81268 -2.10210 C 2.46275 1.51822 -0.59245 C 2.20824 -0.22954 -2.12484 C -1.97967 -1.01194 2.12799 C 1.87923 2.20638 0.57442 C 0.11969 2.23450 2.11404 C 0.98122 -2.72228 0.58149 C 1.88527 -1.20253 2.11131 C -4.10500 0.44525 1.19834 C -0.17978 -4.12633 -1.17949 C -1.62227 -3.00908 -2.74276 H -1.74407 -0.87248 -2.43087 C 3.65978 1.90262 -1.20282 C 3.39180 0.10441 -2.77364 H 1.59804 -1.06112 -2.45375 C -3.20476 -1.12780 2.77533 H -1.11128 -1.56703 2.45937 C 2.44880 3.33092 1.17788 C 0.63772 3.35359 2.75636 H -0.79633 1.76435 2.44854 C 1.68145 -3.77160 1.18272 C 2.60642 -2.20444 2.75126 H 1.93254 -0.17308 2.44314 C -4.28693 -0.38579 2.30079 H -4.93523 1.02457 0.81576 C -1.04160 -4.18720 -2.27174 H 0.27671 -5.03127 -0.79995 H -2.29903 -3.00864 -3.58906 C 4.13058 1.19069 -2.30322 H 4.22150 2.74690 -0.82480 H 3.71970 -0.47871 -3.62604 H -3.30044 -1.78820 3.62911 C 1.82440 3.91122 2.27898 H 3.36866 3.75270 0.79417 H 0.11696 3.77217 3.60944 C 2.50240 -3.51274 2.27734 H 1.59139 -4.78014 0.80070 H 3.23359 -1.95611 3.59931 H -5.25774 -0.45189 2.77903 H -1.25517 -5.13903 -2.74505 H 5.05847 1.48087 -2.78322 H 2.25857 4.78386 2.75395 H 3.05043 -4.31992 2.75033 54 2CzPN/Gaussian 16 Photocat (PBE1PBE 6-31G(d,p)) Opt Freq N,N-Dimethylformamide/Output/2CzPN.log C -1.31992 0.63378 -0.31415 C -1.32010 -0.63385 0.31464 C -2.53514 -1.25916 0.59446 H -2.52952 -2.22302 1.09002 C -3.74451 -0.64163 0.29292 C -3.74432 0.64195 -0.29303 C -2.53478 1.25930 -0.59423 H -2.52889 2.22321 -1.08970 C 0.92683 0.72705 -1.38371 C 0.98286 -0.47858 -2.07530 H 0.13645 -1.15438 -2.11531 C 2.17341 -0.79152 -2.72085 H 2.25009 -1.73373 -3.25464 C 3.26826 0.08344 -2.69927 H 4.18350 -0.19284 -3.21316 C 3.18780 1.30521 -2.04263 H 4.02823 1.99284 -2.04642 C 2.00523 1.63753 -1.37992 C 1.57360 2.80069 -0.63674 C 2.19684 3.99722 -0.28075 H 3.21618 4.20035 -0.59532 C 1.49637 4.91695 0.49006 H 1.96766 5.85235 0.77438 C 0.18767 4.64716 0.91152 H -0.33937 5.37518 1.52033 C -0.45589 3.46199 0.56956 H -1.46447 3.25923 0.91399 C 0.24893 2.55341 -0.21507 C 0.92671 -0.72731 1.38411 C 0.98283 0.47822 2.07588 H 0.13633 1.15389 2.11630 C 2.17359 0.79124 2.72100 H 2.25035 1.73337 3.25492 C 3.26856 -0.08356 2.69884 H 4.18397 0.19277 3.21242 C 3.18802 -1.30523 2.04203 H 4.02856 -1.99273 2.04536 C 2.00523 -1.63761 1.37974 C 1.57349 -2.80070 0.63651 C 2.19677 -3.99709 0.28013 H 3.21627 -4.20010 0.59427 C 1.49613 -4.91683 -0.49051 H 1.96747 -5.85212 -0.77516 C 0.18722 -4.64721 -0.91139 H -0.33996 -5.37525 -1.52005 C -0.45641 -3.46220 -0.56898 H -1.46516 -3.25958 -0.91297 C 0.24861 -2.55359 0.21543 C -4.97456 -1.29682 0.60038 C -4.97417 1.29738 -0.60083 N -0.13223 1.28307 -0.66192 N -0.13264 -1.28340 0.66279 N -5.97558 -1.83057 0.84762 N -5.97505 1.83130 -0.84828 94 4CzIPN/Gaussian 16 Photocat (PBE1PBE 6-31G(d,p)) Opt Freq N,N-Dimethylformamide/Output/4CzIPN.log N 2.88400 3.15561 1.36263 N 2.88568 -3.15391 -1.36189 N 3.69100 0.00111 0.00052 N -0.48770 2.32852 0.74172 N -1.93296 -0.00034 0.00005 N -0.48640 -2.32844 -0.74143 C 1.58493 -1.14461 -0.38081 C 2.29557 0.00071 0.00040 C -2.74853 -0.84755 0.75770 C -0.53583 0.00002 0.00014 C 5.85305 -0.50870 0.51355 C 2.29833 -2.25911 -0.91280 C 0.17635 1.16268 0.36087 C -1.47527 -2.42638 -1.72795 C 4.50423 -0.80096 0.80744 C 4.50391 0.80295 -0.80695 C -4.09767 0.53951 -0.48054 C 4.13958 -1.71874 1.78687 H 3.10010 -1.91115 2.03043 C -4.09747 -0.54149 0.48008 C -2.74884 0.84636 -0.75784 C 4.13886 1.72077 -1.78619 H 3.09929 1.91335 -2.02919 C 5.85285 0.51049 -0.51379 C 1.58430 1.14567 0.38146 C -2.04727 3.71408 1.66923 C 0.17700 -1.16229 -0.36047 C 2.29711 2.26051 0.91353 C -2.39083 1.80654 -1.69783 H -1.35472 2.01379 -1.93929 C 6.86403 -1.17648 1.20711 H 7.90786 -0.96426 0.99629 C 5.16481 -2.37284 2.46071 H 4.91252 -3.09827 3.22773 C 6.86355 1.17812 -1.20789 H 7.90746 0.96574 -0.99763 C -0.41225 -3.55276 -0.05912 C -1.37392 4.42917 0.60679 C -2.04491 -3.71486 -1.66944 C -1.85069 1.49517 2.68998 H -1.37626 0.52339 2.75903 C -2.39016 -1.80752 1.69776 H -1.35398 -2.01414 1.93947 C -1.47691 2.42594 1.72796 C 0.38259 -3.91312 1.02403 H 1.10111 -3.22849 1.46134 C -5.11080 1.24415 -1.13215 H -6.15375 1.02055 -0.92853 C -0.41407 3.55286 0.05935 C 0.38083 3.91362 -1.02361 H 1.09986 3.22940 -1.46071 C -3.41596 -2.50074 2.33049 H -3.16231 -3.26405 3.05952 C -2.86352 1.85758 3.57049 H -3.18709 1.14434 4.32214 C -3.05545 4.05984 2.57030 H -3.50644 5.04704 2.53893 C 5.16384 2.37468 -2.46062 H 4.91123 3.10011 -3.22754 C -5.11034 -1.24673 1.13145 H -6.15336 -1.02373 0.92761 C 6.51146 -2.11017 2.17344 H 7.28637 -2.63884 2.71922 C -1.84935 -1.49577 -2.69000 H -1.37546 -0.52371 -2.75887 C -3.41689 2.49914 -2.33081 H -3.16352 3.26260 -3.05978 C -1.37142 -4.42962 -0.60687 C -3.46626 3.12129 3.50884 H -4.25388 3.37238 4.21211 C 6.51060 2.11183 -2.17407 H 7.28529 2.64038 -2.72027 C -1.52414 5.70714 0.06729 H -2.26169 6.39173 0.47511 C -0.72489 6.08245 -1.00545 H -0.83033 7.07315 -1.43574 C -4.76243 2.22915 -2.04819 H -5.53916 2.78915 -2.55913 C -2.86176 -1.85869 -3.57077 H -3.18554 -1.14560 -4.32247 C -4.76160 -2.23154 2.04756 H -5.53811 -2.79201 2.55830 C 0.21272 5.19224 -1.54462 H 0.82253 5.50080 -2.38781 C -3.05269 -4.06111 -2.57076 H -3.50315 -5.04857 -2.53956 C 0.21510 -5.19186 1.54492 H 0.82486 -5.50011 2.38826 C -1.52101 -5.70771 -0.06749 H -2.25804 -6.39273 -0.47555 C -0.72183 -6.08261 1.00544 H -0.82681 -7.07339 1.43565 C -3.46381 -3.12275 -3.50934 H -4.25113 -3.37423 -4.21281 103 Cu/Gaussian 16 Photocat (B3LYP 6-31+G(d,p) SBKJC-VDZ) Opt Freq N,N-Dimethylformamide/Output/Cu.log Cu -0.77714 0.25781 -0.02605 P 0.00077 -1.79209 0.64752 O 2.33383 -0.46356 -0.39337 N -1.85468 0.09361 -1.85678 C 1.18149 -2.51526 -0.55654 P 0.75641 1.93316 0.18962 N -2.75021 0.65312 0.65957 C 1.04392 -3.77554 -1.15221 H 0.23368 -4.42938 -0.84997 C 1.93498 -4.17694 -2.15081 H 1.81739 -5.15031 -2.61612 C 2.97732 -3.33723 -2.55840 H 3.65320 -3.67354 -3.33583 C 3.15637 -2.07912 -1.97065 C 2.24028 -1.70777 -0.98556 C 2.76325 0.56991 -1.20436 C 2.16609 1.81935 -0.99509 C 2.57572 2.87324 -1.82532 H 2.12992 3.85409 -1.71438 C 3.53005 2.65663 -2.82093 H 3.83349 3.47882 -3.46106 C 4.08845 1.38863 -3.01008 H 4.81829 1.24384 -3.79773 C 3.71497 0.31457 -2.19534 C 4.29341 -1.10230 -2.28628 C 5.38197 -1.25522 -1.18737 H 4.96971 -1.06868 -0.19198 H 6.19377 -0.54285 -1.36467 H 5.79204 -2.26981 -1.20677 C 4.92469 -1.37927 -3.65686 H 5.34438 -2.38766 -3.68787 H 5.74952 -0.68815 -3.84632 H 4.19355 -1.28052 -4.46488 C -1.38855 -0.15111 -3.08490 C 0.09683 -0.18539 -3.27933 H 0.56535 0.67839 -2.80397 H 0.35736 -0.19231 -4.33926 H 0.51623 -1.08417 -2.81867 C -2.26560 -0.38410 -4.16997 H -1.84946 -0.57998 -5.15170 C -3.62915 -0.36306 -3.97169 H -4.31454 -0.54514 -4.79385 C -4.14069 -0.09416 -2.68263 C -3.20023 0.13623 -1.64731 C -3.15998 0.96412 1.88976 C -2.12862 1.28166 2.92981 H -1.12910 1.03972 2.57212 H -2.32337 0.73713 3.85872 H -2.15834 2.35029 3.16969 C -4.53728 1.02903 2.21337 H -4.82937 1.27624 3.22828 C -5.48367 0.78229 1.24480 H -6.54361 0.82480 1.47638 C -5.06822 0.47786 -0.07225 C -3.67427 0.42804 -0.31648 C -5.99223 0.22737 -1.13901 H -7.05527 0.26466 -0.92269 C -5.54490 -0.04739 -2.39838 H -6.24351 -0.23365 -3.20805 C -1.25696 -3.11139 0.83980 C -2.41080 -3.03850 0.04459 H -2.53473 -2.21374 -0.64744 C -3.39705 -4.02266 0.13695 H -4.28564 -3.95487 -0.48330 C -3.24159 -5.08454 1.03344 H -4.01062 -5.84690 1.11250 C -2.09510 -5.16133 1.83166 H -1.97093 -5.98471 2.52859 C -1.10501 -4.18062 1.73493 H -0.21790 -4.24500 2.35652 C 0.92164 -1.84152 2.23594 C 0.25787 -1.40008 3.39110 H -0.77448 -1.07506 3.32967 C 0.91000 -1.38863 4.62329 H 0.38403 -1.04085 5.50718 C 2.23941 -1.81338 4.71559 H 2.75268 -1.79312 5.67202 C 2.90473 -2.25758 3.57134 H 3.93669 -2.58962 3.63421 C 2.24963 -2.27413 2.33687 H 2.77899 -2.62625 1.45889 C 0.06810 3.60178 -0.11882 C -1.17790 3.67977 -0.75824 H -1.69685 2.76588 -1.02848 C -1.75115 4.92257 -1.04168 H -2.71673 4.97094 -1.53573 C -1.08479 6.09673 -0.68162 H -1.53067 7.06315 -0.89636 C 0.15708 6.02675 -0.03885 H 0.67675 6.93725 0.24358 C 0.73152 4.78631 0.24104 H 1.69216 4.73950 0.74391 C 1.54462 2.07423 1.84695 C 0.93492 2.85399 2.84315 H 0.05275 3.44031 2.61233 C 1.46017 2.89206 4.13620 H 0.97695 3.50379 4.89223 C 2.59979 2.14813 4.45385 H 3.00604 2.17321 5.46038 C 3.20847 1.36654 3.46897 H 4.08577 0.77401 3.70706 C 2.68523 1.32573 2.17574 H 3.16207 0.69728 1.43540 37 EosinY/Gaussian 16 Photocat (PBE1PBE 6-31G(d,p)) Opt Freq N,N-Dimethylformamide/Output/EosinY.log C -1.16762 -0.89450 -0.11927 C -2.32352 -1.66910 -0.01333 C -3.58516 -1.07432 0.03330 C -3.64983 0.32832 -0.02255 C -2.50251 1.08927 -0.12283 H -2.58527 2.17005 -0.16254 C -1.24123 0.49250 -0.17561 C -0.00000 1.32463 -0.35430 C 1.24123 0.49251 -0.17562 C 2.50250 1.08930 -0.12285 H 2.58526 2.17007 -0.16256 C 3.64983 0.32836 -0.02256 C 3.58518 -1.07428 0.03331 C 2.32355 -1.66908 -0.01332 C 1.16763 -0.89449 -0.11926 C -0.00004 3.21071 -1.74009 C -0.00004 3.68288 -0.34576 C -0.00006 4.98150 0.15287 H -0.00008 5.83472 -0.51749 C -0.00006 5.13481 1.53448 H -0.00009 6.12951 1.96802 C -0.00004 4.01673 2.37886 H -0.00004 4.16505 3.45417 C -0.00001 2.71990 1.86848 H 0.00001 1.85707 2.52676 C -0.00001 2.57736 0.48879 O 0.00001 -1.57924 -0.15118 O -4.71809 -1.77329 0.13516 H -4.50494 -2.72003 0.16201 O 4.71811 -1.77324 0.13517 H 4.50498 -2.71999 0.16200 O -0.00001 1.85025 -1.72419 O -0.00004 3.83775 -2.77068 Br -2.18956 -3.54187 0.07832 Br -5.33531 1.16266 0.04623 Br 5.33531 1.16271 0.04622 Br 2.18960 -3.54185 0.07835 91 FIr/Gaussian 16 Photocat (B3LYP 6-31+G(d,p) SBKJC-VDZ) Opt Freq N,N-Dimethylformamide/Output/FIr.log Ir -0.80744 0.01905 -0.00403 F -4.55432 -2.24201 3.21047 F -3.73897 2.34576 3.74536 F -4.46986 2.47080 -3.17500 F -3.91756 -2.15737 -3.69930 N -0.85565 2.00076 0.58688 N -0.96596 -1.95707 -0.59165 N 0.90168 -0.24882 1.29787 N 0.89381 0.20181 -1.33106 C -1.73223 2.30526 1.59542 C -1.81021 3.62846 2.06161 H -2.49811 3.87753 2.85489 C -1.00744 4.61123 1.50415 H -1.07004 5.63243 1.86353 C -0.12308 4.26709 0.47543 C -0.07540 2.94998 0.04609 H 0.58904 2.63519 -0.74573 C -2.50494 1.16089 2.06695 C -2.24074 -0.08033 1.41369 C -2.94503 -1.22393 1.80833 H -2.78119 -2.18548 1.33671 C -3.87702 -1.12528 2.83166 C -4.16349 0.06132 3.49944 H -4.89536 0.11116 4.29551 C -3.46150 1.18335 3.09294 C -1.87472 -2.21786 -1.58358 C -2.02939 -3.53637 -2.04421 H -2.74406 -3.75103 -2.82377 C -1.26836 -4.55798 -1.49823 H -1.39024 -5.57554 -1.85287 C -0.34842 -4.25749 -0.48696 C -0.22647 -2.94413 -0.06128 H 0.46493 -2.66244 0.71982 C -2.59431 -1.03565 -2.04570 C -2.25358 0.19145 -1.40137 C -2.89881 1.37083 -1.79139 H -2.67370 2.32362 -1.32750 C -3.85013 1.31975 -2.80035 C -4.21224 0.14795 -3.45748 H -4.95807 0.13540 -4.24197 C -3.56661 -1.00944 -3.05666 C 2.12004 -0.15749 0.71040 C 3.29045 -0.26713 1.46471 H 4.24574 -0.18611 0.96864 C 3.23790 -0.47479 2.84607 C 1.95942 -0.56390 3.42065 H 1.82828 -0.72394 4.48373 C 0.83048 -0.44514 2.62660 H -0.16623 -0.50994 3.04578 C 2.11715 0.06050 -0.75441 C 0.81731 0.39677 -2.65570 H -0.18020 0.50199 -3.06510 C 1.94316 0.46744 -3.46813 H 1.80195 0.62951 -4.52811 C 3.21840 0.32848 -2.90812 C 3.27670 0.12097 -1.52213 H 4.23704 0.00145 -1.04015 C 4.48974 -0.60279 3.71404 C 4.47984 -1.99053 4.39633 H 5.36964 -2.09632 5.02512 H 4.48871 -2.79199 3.65060 H 3.60036 -2.12474 5.03254 C 4.46509 0.50616 4.79152 H 5.35701 0.42490 5.42090 H 3.58809 0.42541 5.43997 H 4.45985 1.49879 4.32974 C 5.78284 -0.46433 2.89359 H 5.86595 -1.24402 2.12942 H 6.64381 -0.56215 3.56103 H 5.85165 0.51295 2.40455 C 4.50824 0.38957 -3.72675 C 5.38495 1.54608 -3.19282 H 4.86543 2.50509 -3.28669 H 6.31290 1.59984 -3.77098 H 5.65265 1.40353 -2.14190 C 4.23167 0.62750 -5.22026 H 3.71364 1.57675 -5.39100 H 3.63377 -0.17944 -5.65605 H 5.18199 0.66555 -5.76054 C 5.26333 -0.95067 -3.56812 H 6.18752 -0.92215 -4.15401 H 4.65431 -1.78648 -3.92725 H 5.53286 -1.14651 -2.52623 C 0.49488 -5.33930 0.12149 C 0.77223 5.30324 -0.13832 F 1.31373 -5.91695 -0.79776 F 1.28316 -4.88223 1.12161 F -0.26499 -6.34104 0.63646 F 1.68941 5.76774 0.75265 F 0.07246 6.38659 -0.56361 F 1.46110 4.82930 -1.20214 85 Ir/Gaussian 16 Photocat (B3LYP 6-31+G(d,p) SBKJC-VDZ) Opt Freq N,N-Dimethylformamide/Output/Ir.log Ir -1.00808 -0.00219 -0.00119 N -1.11533 0.75267 -1.92843 N -1.12064 -0.75582 1.92616 N 0.71627 1.27773 0.33007 N 0.69756 -1.30553 -0.33641 C -2.00152 1.77805 -2.10863 C -2.14046 2.35850 -3.37643 H -2.84295 3.17007 -3.51995 C -1.38216 1.89153 -4.44374 H -1.49051 2.33845 -5.42636 C -0.48239 0.84129 -4.23534 H 0.12761 0.44507 -5.03839 C -0.37887 0.30115 -2.96170 H 0.29836 -0.51427 -2.74341 C -2.73745 2.16140 -0.90199 C -2.43615 1.40301 0.26132 C -3.11790 1.72761 1.44453 H -2.91888 1.16633 2.35253 C -4.05230 2.76716 1.47945 C -4.33402 3.51024 0.32447 H -5.05954 4.31715 0.35435 C -3.67661 3.20595 -0.86604 C -2.01797 -1.77118 2.10781 C -2.16078 -2.35057 3.37568 H -2.87184 -3.15444 3.52033 C -1.39532 -1.89234 4.44164 H -1.50665 -2.33836 5.42434 C -0.48458 -0.85184 4.23190 H 0.13117 -0.46254 5.03394 C -0.37738 -0.31261 2.95818 H 0.30842 0.49533 2.73878 C -2.76106 -2.14539 0.90266 C -2.45408 -1.38947 -0.26078 C -3.14251 -1.70509 -1.44251 H -2.93928 -1.14533 -2.35052 C -4.08884 -2.73385 -1.47601 C -4.37613 -3.47467 -0.32095 H -5.11089 -4.27322 -0.34966 C -3.71231 -3.17896 0.86819 C 1.93111 0.70143 0.16376 C 3.10573 1.44536 0.30553 H 4.05811 0.95820 0.16051 C 3.06014 2.80512 0.62495 C 1.78439 3.37040 0.78686 H 1.65842 4.41803 1.03225 C 0.65209 2.58651 0.63074 H -0.34413 2.99618 0.74838 C 1.92305 -0.74144 -0.17266 C 0.61822 -2.60982 -0.63495 H -0.38270 -3.00907 -0.75026 C 1.74256 -3.41284 -0.79426 H 1.59843 -4.45677 -1.03833 C 3.02059 -2.86385 -0.63667 C 3.08238 -1.49975 -0.31714 H 4.04471 -1.02734 -0.17565 C 4.31632 3.66039 0.79606 C 4.33546 4.23184 2.23283 H 5.22814 4.85036 2.37100 H 4.35872 3.42518 2.97278 H 3.45962 4.85525 2.43410 C 4.27261 4.82157 -0.22394 H 5.16487 5.44550 -0.10943 H 3.39595 5.45891 -0.07777 H 4.25046 4.43885 -1.24947 C 5.60561 2.85356 0.56929 H 5.70291 2.03126 1.28580 H 6.46952 3.51145 0.70126 H 5.65465 2.44121 -0.44387 C 4.30948 -3.67232 -0.79389 C 5.15786 -3.04609 -1.92493 H 4.61426 -3.06352 -2.87511 H 6.08411 -3.61638 -2.04863 H 5.42902 -2.00937 -1.70549 C 4.02835 -5.14260 -1.14520 H 3.48825 -5.23764 -2.09280 H 3.44943 -5.64356 -0.36258 H 4.97781 -5.67593 -1.24907 C 5.09776 -3.62215 0.53541 H 6.02264 -4.19944 0.43647 H 4.51044 -4.05193 1.35330 H 5.36913 -2.59889 0.81068 H -3.93808 -3.75507 1.76046 H -4.60695 -2.96011 -2.40436 H -4.56541 3.00017 2.40893 H -3.89786 3.78391 -1.75824 109 pDTCzDPmS/Gaussian 16 Photocat (PBE1PBE 6-31G(d,p)) Opt Freq N,N-Dimethylformamide/Output/pDTCzDPmS.log S 0.00000 0.00014 4.20372 O 0.02184 1.27599 4.92294 N 2.99330 -1.22702 1.85459 N 3.09582 1.15718 1.96140 N 4.61117 -0.04607 0.68536 C 1.93957 -1.21094 2.65262 H 1.51052 -2.17152 2.92899 C 1.40214 -0.01933 3.13687 C 2.04126 1.15956 2.75877 H 1.69307 2.12316 3.12337 C 3.52685 -0.03831 1.52852 C 5.32369 1.09540 0.23364 C 5.15789 2.45327 0.48836 H 4.37028 2.80859 1.13495 C 6.04035 3.34761 -0.11630 H 5.89823 4.40193 0.09210 C 7.08119 2.94344 -0.96418 C 7.22781 1.57485 -1.20483 H 8.01893 1.20970 -1.85369 C 6.36160 0.66267 -0.61476 C 6.29024 -0.77911 -0.69155 C 7.06972 -1.70255 -1.38584 H 7.89174 -1.34363 -1.99526 C 6.78873 -3.06338 -1.29225 C 5.70578 -3.45302 -0.48330 H 5.46445 -4.50814 -0.39258 C 4.91316 -2.55292 0.21889 H 4.09184 -2.89638 0.82902 C 5.21392 -1.19513 0.11039 C 8.04302 3.93349 -1.62146 C 7.73262 5.38279 -1.24340 H 6.72760 5.67917 -1.56100 H 7.81631 5.54791 -0.16428 H 8.44674 6.04881 -1.73754 C 7.94128 3.80018 -3.14850 H 6.92665 4.02613 -3.49211 H 8.63079 4.49840 -3.63534 H 8.19457 2.79037 -3.48468 C 9.47875 3.61536 -1.17701 H 10.18206 4.31300 -1.64456 H 9.57886 3.70556 -0.09055 H 9.77525 2.60112 -1.46045 C 7.60448 -4.12648 -2.02654 C 8.22073 -5.09083 -1.00175 H 8.80508 -5.86281 -1.51411 H 8.88659 -4.55647 -0.31644 H 7.45356 -5.59280 -0.40493 C 6.68271 -4.90925 -2.97394 H 7.25324 -5.67947 -3.50423 H 5.87251 -5.40639 -2.43248 H 6.23368 -4.24338 -3.71794 C 8.73663 -3.51432 -2.85297 H 9.29124 -4.31073 -3.35865 H 8.35569 -2.83460 -3.62223 H 9.44464 -2.96317 -2.22538 O -0.02184 -1.27566 4.92301 N -2.99331 1.22715 1.85454 N -3.09581 -1.15704 1.96146 N -4.61117 0.04614 0.68536 C -1.93958 1.21113 2.65256 H -1.51054 2.17172 2.92889 C -1.40214 0.01954 3.13687 C -2.04124 -1.15937 2.75883 H -1.69304 -2.12295 3.12347 C -3.52684 0.03843 1.52851 C -5.32365 -1.09537 0.23368 C -5.15781 -2.45323 0.48845 H -4.37019 -2.80850 1.13505 C -6.04024 -3.34762 -0.11618 H -5.89808 -4.40193 0.09225 C -7.08109 -2.94352 -0.96407 C -7.22775 -1.57495 -1.20477 H -8.01889 -1.20983 -1.85364 C -6.36158 -0.66271 -0.61474 C -6.29027 0.77907 -0.69157 C -7.06978 1.70246 -1.38590 H -7.89178 1.34349 -1.99530 C -6.78883 3.06330 -1.29236 C -5.70589 3.45301 -0.48342 H -5.46460 4.50814 -0.39273 C -4.91324 2.55295 0.21880 H -4.09193 2.89647 0.82892 C -5.21396 1.19516 0.11035 C -8.04289 -3.93362 -1.62131 C -7.73244 -5.38290 -1.24320 H -6.72741 -5.67925 -1.56080 H -7.81612 -5.54798 -0.16409 H -8.44654 -6.04896 -1.73732 C -7.94115 -3.80037 -3.14836 H -6.92652 -4.02629 -3.49196 H -8.63064 -4.49862 -3.63518 H -8.19448 -2.79057 -3.48458 C -9.47863 -3.61552 -1.17687 H -10.18192 -4.31320 -1.64440 H -9.57874 -3.70569 -0.09041 H -9.77516 -2.60131 -1.46035 C -7.60462 4.12634 -2.02668 C -8.22088 5.09072 -1.00193 H -8.80527 5.86266 -1.51431 H -8.88673 4.55637 -0.31660 H -7.45373 5.59274 -0.40513 C -6.68287 4.90911 -2.97412 H -7.25343 5.67929 -3.50443 H -5.87268 5.40630 -2.43268 H -6.23383 4.24322 -3.71809 C -8.73675 3.51412 -2.85308 H -9.29139 4.31050 -3.35879 H -8.35579 2.83438 -3.62232 H -9.44474 2.96298 -2.22547 61 Rubpy3CCDC1115193/Gaussian 16 Photocat (B3LYP 6-31+G(d,p) SBKJC-VDZ) Opt Freq N,N-Dimethylformamide/Output/Rubpy3CCDC1115193.log Ru 0.00116 0.00028 -0.00075 N 1.67230 -0.70255 -1.05782 C 2.88165 -0.29026 -0.58487 C 4.06882 -0.70817 -1.19239 C 4.01511 -1.55903 -2.29343 C 2.77069 -1.97652 -2.76670 C 1.62466 -1.52671 -2.12058 H 5.02585 -0.37634 -0.81160 H 4.93045 -1.88924 -2.77186 H 2.68037 -2.63859 -3.61978 H 0.63700 -1.82039 -2.45262 N -0.22665 1.80091 -1.05463 N -1.44419 -1.09347 -1.05808 N 1.58416 0.88289 1.05717 N -0.02530 -1.81368 1.05387 N -1.55585 0.92695 1.05769 C 2.83169 0.60859 0.58329 C -1.19059 2.63983 -0.58200 C 0.51024 2.17317 -2.11725 C -1.69401 -2.34653 -0.58521 C -2.13156 -0.63968 -2.12217 C 1.44544 1.69386 2.12202 C -0.89109 -2.75420 0.58275 C 0.74917 -2.10138 2.11594 C -1.94307 2.14497 0.58591 C -2.18859 0.39868 2.12125 C 3.96509 1.15529 1.19116 C -1.42532 3.87605 -1.19011 C 0.32359 3.38969 -2.76410 H 1.26026 1.46649 -2.44883 C -2.64940 -3.16460 -1.19415 C -3.09393 -1.40627 -2.76981 H -1.89007 0.36201 -2.45425 C 2.53447 2.26728 2.76889 H 0.43128 1.87459 2.45478 C -0.98764 -4.00819 1.19216 C 0.69849 -3.33043 2.76399 H 1.41674 -1.31572 2.44596 C -2.98335 2.85142 1.19559 C -3.23008 1.05304 2.76951 H -1.83737 -0.57039 2.45211 C 3.81739 1.99263 2.29397 H 4.95291 0.93302 0.80937 C -0.66257 4.25621 -2.29141 H -2.19267 4.53759 -0.80989 H 0.94151 3.64388 -3.61721 C -3.35704 -2.69217 -2.29649 H -2.84203 -4.15903 -0.81343 H -3.62001 -0.99675 -3.62407 H 2.37143 2.91298 3.62372 C -0.18660 -4.30085 2.29305 H -1.67777 -4.75052 0.81308 H 1.34150 -3.51402 3.61667 C -3.63423 2.30227 2.29741 H -3.28534 3.81866 0.81586 H -3.70758 0.58670 3.62317 H 4.69048 2.42200 2.77267 H -0.83669 5.21334 -2.77033 H -4.10058 -3.31912 -2.77592 H -0.25361 -5.27083 2.77310 H -4.44281 2.84227 2.77738 54 2CzPN/Gaussian 16 Photocat (PBE1PBE 6-31G(d,p)) Opt Freq Acetonitrile/Output/2CzPN.log C -1.31984 0.63381 -0.31408 C -1.32002 -0.63389 0.31458 C -2.53508 -1.25919 0.59435 H -2.52946 -2.22310 1.08984 C -3.74445 -0.64165 0.29287 C -3.74427 0.64197 -0.29298 C -2.53472 1.25934 -0.59411 H -2.52882 2.22329 -1.08951 C 0.92698 0.72732 -1.38352 C 0.98321 -0.47832 -2.07508 H 0.13692 -1.15427 -2.11509 C 2.17383 -0.79110 -2.72056 H 2.25067 -1.73332 -3.25431 C 3.26854 0.08402 -2.69897 H 4.18385 -0.19215 -3.21282 C 3.18789 1.30578 -2.04235 H 4.02822 1.99353 -2.04611 C 2.00525 1.63794 -1.37970 C 1.57345 2.80104 -0.63653 C 2.19651 3.99766 -0.28053 H 3.21583 4.20092 -0.59508 C 1.49591 4.91729 0.49028 H 1.96707 5.85276 0.77460 C 0.18725 4.64732 0.91173 H -0.33989 5.37527 1.52053 C -0.45614 3.46206 0.56976 H -1.46470 3.25916 0.91418 C 0.24880 2.55359 -0.21488 C 0.92686 -0.72757 1.38392 C 0.98318 0.47796 2.07566 H 0.13680 1.15377 2.11609 C 2.17401 0.79082 2.72072 H 2.25093 1.73296 3.25459 C 3.26885 -0.08414 2.69854 H 4.18432 0.19207 3.21207 C 3.18811 -1.30580 2.04175 H 4.02855 -1.99342 2.04505 C 2.00525 -1.63803 1.37952 C 1.57333 -2.80105 0.63630 C 2.19644 -3.99753 0.27990 H 3.21592 -4.20068 0.59401 C 1.49567 -4.91717 -0.49073 H 1.96687 -5.85252 -0.77539 C 0.18679 -4.64737 -0.91159 H -0.34049 -5.37533 -1.52026 C -0.45666 -3.46227 -0.56917 H -1.46539 -3.25951 -0.91315 C 0.24848 -2.55376 0.21524 C -4.97448 -1.29688 0.60031 C -4.97409 1.29745 -0.60076 N -0.13218 1.28319 -0.66175 N -0.13259 -1.28352 0.66263 N -5.97546 -1.83073 0.84756 N -5.97492 1.83147 -0.84822 94 4CzIPN/Gaussian 16 Photocat (PBE1PBE 6-31G(d,p)) Opt Freq Acetonitrile/Output/4CzIPN.log N 2.88356 3.15565 1.36228 N 2.88533 -3.15432 -1.36189 N 3.69087 0.00059 0.00022 N -0.48755 2.32856 0.74123 N -1.93311 -0.00038 -0.00008 N -0.48684 -2.32856 -0.74128 C 1.58468 -1.14491 -0.38092 C 2.29545 0.00038 0.00011 C -2.74865 -0.84734 0.75790 C -0.53599 -0.00004 -0.00003 C 5.85286 -0.50897 0.51376 C 2.29796 -2.25951 -0.91284 C 0.17633 1.16261 0.36050 C -1.47560 -2.42656 -1.72791 C 4.50402 -0.80138 0.80733 C 4.50389 0.80258 -0.80701 C -4.09783 0.53987 -0.48014 C 4.13925 -1.71918 1.78669 H 3.09975 -1.91173 2.03000 C -4.09759 -0.54101 0.48062 C -2.74902 0.84641 -0.75785 C 4.13899 1.72033 -1.78635 H 3.09945 1.91283 -2.02956 C 5.85278 0.51024 -0.51357 C 1.58429 1.14547 0.38105 C -2.04644 3.71464 1.66908 C 0.17672 -1.16246 -0.36050 C 2.29719 2.26026 0.91309 C -2.39106 1.80638 -1.69805 H -1.35497 2.01337 -1.93981 C 6.86376 -1.17661 1.20756 H 7.90761 -0.96426 0.99698 C 5.16441 -2.37316 2.46079 H 4.91202 -3.09859 3.22776 C 6.86358 1.17792 -1.20747 H 7.90746 0.96563 -0.99698 C -0.41261 -3.55290 -0.05902 C -1.37311 4.42948 0.60647 C -2.04508 -3.71510 -1.66952 C -1.85034 1.49569 2.68983 H -1.37622 0.52375 2.75878 C -2.39023 -1.80734 1.69791 H -1.35403 -2.01422 1.93929 C -1.47649 2.42631 1.72770 C 0.38208 -3.91318 1.02425 H 1.10048 -3.22849 1.46166 C -5.11098 1.24469 -1.13151 H -6.15391 1.02133 -0.92759 C -0.41369 3.55286 0.05883 C 0.38104 3.91333 -1.02436 H 1.09978 3.22888 -1.46158 C -3.41601 -2.50026 2.33100 H -3.16232 -3.26360 3.05999 C -2.86284 1.85844 3.57057 H -3.18647 1.14532 4.32230 C -3.05428 4.06074 2.57039 H -3.50496 5.04809 2.53910 C 5.16405 2.37434 -2.46057 H 4.91155 3.09973 -3.22755 C -5.11042 -1.24595 1.13234 H -6.15346 -1.02273 0.92878 C 6.51108 -2.11032 2.17382 H 7.28593 -2.63890 2.71978 C -1.84972 -1.49595 -2.68995 H -1.37598 -0.52382 -2.75872 C -3.41714 2.49919 -2.33078 H -3.16380 3.26255 -3.05986 C -1.37163 -4.42982 -0.60691 C -3.46518 3.12235 3.50904 H -4.25256 3.37370 4.21249 C 6.51077 2.11159 -2.17373 H 7.28553 2.64019 -2.71977 C -1.52306 5.70747 0.06697 H -2.26029 6.39232 0.47497 C -0.72398 6.08251 -1.00599 H -0.82922 7.07322 -1.43628 C -4.76266 2.22955 -2.04771 H -5.53941 2.78971 -2.55845 C -2.86199 -1.85896 -3.57084 H -3.18582 -1.14586 -4.32250 C -4.76166 -2.23076 2.04844 H -5.53817 -2.79101 2.55945 C 0.21321 5.19198 -1.54537 H 0.82291 5.50033 -2.38871 C -3.05270 -4.06146 -2.57098 H -3.50300 -5.04900 -2.53988 C 0.21467 -5.19196 1.54507 H 0.82437 -5.50018 2.38848 C -1.52116 -5.70794 -0.06759 H -2.25805 -6.39303 -0.47577 C -0.72207 -6.08280 1.00544 H -0.82700 -7.07360 1.43559 C -3.46386 -3.12311 -3.50955 H -4.25107 -3.37466 -4.21311 103 mecnCu_fromstep/Gaussian 16 Photocat (B3LYP 6-31+G(d,p) SBKJC-VDZ) Opt Freq Acetonitrile/Output/mecnCu_fromstep.log Cu -0.77809 0.25657 -0.02659 P 0.00330 -1.79189 0.64768 O 2.33441 -0.46112 -0.39400 N -1.85557 0.09159 -1.85651 C 1.18392 -2.51381 -0.55720 P 0.75411 1.93348 0.18988 N -2.75151 0.65048 0.65980 C 1.04716 -3.77400 -1.15323 H 0.23767 -4.42867 -0.85078 C 1.93808 -4.17426 -2.15240 H 1.82112 -5.14757 -2.61799 C 2.97947 -3.33351 -2.56025 H 3.65525 -3.66896 -3.33813 C 3.15770 -2.07541 -1.97219 C 2.24180 -1.70525 -0.98649 C 2.76211 0.57300 -1.20512 C 2.16351 1.82164 -0.99538 C 2.57134 2.87614 -1.82572 H 2.12441 3.85643 -1.71443 C 3.52537 2.66081 -2.82189 H 3.82744 3.48346 -3.46208 C 4.08523 1.39353 -3.01153 H 4.81478 1.24974 -3.79962 C 3.71353 0.31892 -2.19671 C 4.29353 -1.09729 -2.28821 C 5.38279 -1.24921 -1.18986 H 4.97077 -1.06341 -0.19424 H 6.19367 -0.53584 -1.36737 H 5.79404 -2.26331 -1.20973 C 4.92441 -1.37327 -3.65916 H 5.34513 -2.38121 -3.69064 H 5.74841 -0.68124 -3.84890 H 4.19276 -1.27510 -4.46680 C -1.38924 -0.15251 -3.08472 C 0.09614 -0.18513 -3.27928 H 0.56361 0.67995 -2.80522 H 0.35655 -0.19320 -4.33923 H 0.51678 -1.08269 -2.81739 C -2.26611 -0.38625 -4.16975 H -1.84982 -0.58163 -5.15151 C -3.62968 -0.36660 -3.97142 H -4.31491 -0.54929 -4.79358 C -4.14143 -0.09831 -2.68233 C -3.20116 0.13292 -1.64702 C -3.16159 0.96146 1.88989 C -2.13055 1.28017 2.92987 H -1.13071 1.04040 2.57169 H -2.32397 0.73461 3.85847 H -2.16221 2.34857 3.17058 C -4.53895 1.02522 2.21350 H -4.83124 1.27239 3.22836 C -5.48514 0.77736 1.24502 H -6.54510 0.81893 1.47662 C -5.06941 0.47305 -0.07197 C -3.67542 0.42440 -0.31618 C -5.99320 0.22163 -1.13869 H -7.05628 0.25801 -0.92236 C -5.54566 -0.05281 -2.39804 H -6.24413 -0.23972 -3.20768 C -1.25251 -3.11284 0.84134 C -2.40778 -3.04100 0.04815 H -2.53403 -2.21590 -0.64307 C -3.39250 -4.02659 0.14153 H -4.28223 -3.95965 -0.47718 C -3.23405 -5.08884 1.03705 H -4.00187 -5.85233 1.11689 C -2.08612 -5.16455 1.83332 H -1.95966 -5.98820 2.52951 C -1.09757 -4.18241 1.73557 H -0.20935 -4.24591 2.35566 C 0.92560 -1.83998 2.23529 C 0.26300 -1.39699 3.39051 H -0.76901 -1.07091 3.32943 C 0.91595 -1.38513 4.62226 H 0.39092 -1.03607 5.50620 C 2.24501 -1.81103 4.71400 H 2.75894 -1.79048 5.67007 C 2.90922 -2.25665 3.56966 H 3.94094 -2.58953 3.63214 C 2.25330 -2.27363 2.33564 H 2.78175 -2.62683 1.45753 C 0.06397 3.60150 -0.11772 C -1.18226 3.67850 -0.75682 H -1.70033 2.76420 -1.02735 C -1.75684 4.92083 -1.03959 H -2.72258 4.96844 -1.53340 C -1.09160 6.09551 -0.67917 H -1.53853 7.06156 -0.89338 C 0.15050 6.02652 -0.03673 H 0.66931 6.93743 0.24596 C 0.72626 4.78656 0.24248 H 1.68709 4.74049 0.74508 C 1.54272 2.07494 1.84702 C 0.93249 2.85367 2.84368 H 0.04961 3.43912 2.61333 C 1.45809 2.89188 4.13658 H 0.97439 3.50281 4.89295 C 2.59862 2.14913 4.45362 H 3.00513 2.17430 5.46004 C 3.20790 1.36861 3.46827 H 4.08595 0.77701 3.70586 C 2.68432 1.32765 2.17520 H 3.16166 0.69999 1.43453 37 EosinY/Gaussian 16 Photocat (PBE1PBE 6-31G(d,p)) Opt Freq Acetonitrile/Output/EosinY.log C -1.16762 -0.89448 -0.11924 C -2.32353 -1.66909 -0.01332 C -3.58516 -1.07431 0.03330 C -3.64984 0.32833 -0.02256 C -2.50251 1.08928 -0.12283 H -2.58528 2.17006 -0.16256 C -1.24123 0.49251 -0.17560 C 0.00001 1.32464 -0.35430 C 1.24124 0.49252 -0.17562 C 2.50251 1.08929 -0.12287 H 2.58528 2.17006 -0.16261 C 3.64985 0.32834 -0.02258 C 3.58517 -1.07429 0.03330 C 2.32354 -1.66908 -0.01330 C 1.16763 -0.89448 -0.11925 C -0.00002 3.21075 -1.74006 C -0.00002 3.68289 -0.34571 C -0.00005 4.98150 0.15294 H -0.00007 5.83473 -0.51742 C -0.00005 5.13479 1.53455 H -0.00008 6.12949 1.96811 C -0.00002 4.01670 2.37891 H -0.00002 4.16500 3.45423 C 0.00001 2.71988 1.86851 H 0.00004 1.85703 2.52678 C 0.00001 2.57736 0.48882 O 0.00000 -1.57923 -0.15115 O -4.71809 -1.77330 0.13512 H -4.50491 -2.72004 0.16192 O 4.71809 -1.77327 0.13515 H 4.50490 -2.72001 0.16193 O 0.00001 1.85028 -1.72416 O -0.00003 3.83783 -2.77062 Br -2.18956 -3.54186 0.07832 Br -5.33532 1.16266 0.04618 Br 5.33533 1.16268 0.04616 Br 2.18957 -3.54185 0.07838 91 FIr_FromLogStep/Gaussian 16 Photocat (B3LYP 6-31+G(d,p) SBKJC-VDZ) Opt Freq Acetonitrile/Output/FIr_FromLogStep.log Ir -0.80593 -0.02811 -0.00151 F -4.38681 -2.58359 3.18034 F -3.91682 2.04836 3.75005 F -4.62437 2.20724 -3.14956 F -3.74353 -2.36131 -3.74185 N -0.99266 1.93771 0.61203 N -0.82682 -2.00301 -0.61604 N 0.91456 -0.19936 1.30160 N 0.88127 0.28623 -1.32088 C -1.89733 2.17065 1.61466 C -2.07278 3.48102 2.09079 H -2.78475 3.67387 2.87849 C -1.33538 4.52251 1.54994 H -1.47317 5.53374 1.91671 C -0.41794 4.25009 0.52848 C -0.27537 2.94396 0.08719 H 0.41527 2.68383 -0.70198 C -2.58995 0.97007 2.07071 C -2.23266 -0.24330 1.40963 C -2.85136 -1.43892 1.79307 H -2.61337 -2.38205 1.31601 C -3.79291 -1.41696 2.81216 C -4.17030 -0.25943 3.48584 H -4.90802 -0.26959 4.27799 C -3.55098 0.91437 3.09118 C -1.71152 -2.31096 -1.61626 C -1.77304 -3.62988 -2.09700 H -2.46733 -3.88166 -2.88384 C -0.94505 -4.60451 -1.56286 H -0.99382 -5.62215 -1.93441 C -0.05139 -4.25650 -0.54334 C -0.02220 -2.94446 -0.09748 H 0.64777 -2.62703 0.68857 C -2.50906 -1.17455 -2.06513 C -2.25729 0.06367 -1.40141 C -2.98375 1.20012 -1.77609 H -2.82966 2.15925 -1.29635 C -3.92556 1.09743 -2.79002 C -4.20106 -0.08656 -3.46696 H -4.94110 -0.13968 -4.25522 C -3.47694 -1.20152 -3.08031 C 2.12576 -0.03119 0.71623 C 3.30070 -0.08853 1.46928 H 4.24988 0.05253 0.97497 C 3.26035 -0.32177 2.84696 C 1.98880 -0.48761 3.41999 H 1.86679 -0.67086 4.48041 C 0.85471 -0.41857 2.62742 H -0.13695 -0.54406 3.04478 C 2.11068 0.20955 -0.74496 C 0.79365 0.49872 -2.64200 H -0.20816 0.54981 -3.05131 C 1.91352 0.65155 -3.45137 H 1.76319 0.82297 -4.50861 C 3.19466 0.58079 -2.89207 C 3.26487 0.35335 -1.50967 H 4.23024 0.28512 -1.02760 C 4.51800 -0.39803 3.71270 C 4.57562 -1.79100 4.38188 H 5.47165 -1.86087 5.00683 H 4.61948 -2.58413 3.62850 H 3.70589 -1.97229 5.01973 C 4.44014 0.69823 4.80061 H 5.33570 0.65585 5.42864 H 3.56894 0.56732 5.44875 H 4.38463 1.69372 4.34836 C 5.80252 -0.19076 2.89327 H 5.92180 -0.95842 2.12162 H 6.66747 -0.25458 3.55969 H 5.82577 0.79336 2.41389 C 4.47833 0.73671 -3.70785 C 5.27609 1.94182 -3.15755 H 4.69252 2.86479 -3.23544 H 6.19639 2.06733 -3.73677 H 5.55612 1.80168 -2.10952 C 4.18811 0.97512 -5.19879 H 3.61082 1.89140 -5.35934 H 3.64342 0.13701 -5.64542 H 5.13454 1.08042 -5.73698 C 5.32027 -0.55261 -3.56611 H 6.24305 -0.45352 -4.14655 H 4.76957 -1.42102 -3.94163 H 5.59779 -0.74712 -2.52618 C 0.86129 -5.28786 0.05261 C 0.40132 5.35374 -0.07346 F 1.68260 -5.83369 -0.88331 F 1.65164 -4.78110 1.02672 F 0.16707 -6.32097 0.59816 F 1.21406 5.93785 0.84718 F -0.38032 6.34564 -0.57455 F 1.19275 4.92161 -1.08216 85 Ir/Gaussian 16 Photocat (B3LYP 6-31+G(d,p) SBKJC-VDZ) Opt Freq Acetonitrile/Output/Ir.log Ir -1.00806 -0.00218 -0.00119 N -1.11540 0.75200 -1.92870 N -1.12064 -0.75515 1.92643 N 0.71630 1.27783 0.32971 N 0.69760 -1.30560 -0.33608 C -2.00164 1.77728 -2.10921 C -2.14072 2.35720 -3.37725 H -2.84328 3.16868 -3.52102 C -1.38252 1.88984 -4.44443 H -1.49099 2.33634 -5.42723 C -0.48268 0.83971 -4.23570 H 0.12724 0.44318 -5.03865 C -0.37903 0.30008 -2.96185 H 0.29823 -0.51524 -2.74331 C -2.73748 2.16109 -0.90267 C -2.43614 1.40309 0.26089 C -3.11782 1.72810 1.44401 H -2.91881 1.16710 2.35218 C -4.05220 2.76768 1.47862 C -4.33395 3.51038 0.32340 H -5.05946 4.31731 0.35304 C -3.67661 3.20567 -0.86703 C -2.01798 -1.77044 2.10842 C -2.16087 -2.34932 3.37652 H -2.87196 -3.15312 3.52143 C -1.39549 -1.89067 4.44234 H -1.50690 -2.33630 5.42521 C -0.48474 -0.85025 4.23225 H 0.13094 -0.46062 5.03419 C -0.37746 -0.31152 2.95833 H 0.30832 0.49635 2.73866 C -2.76101 -2.14511 0.90337 C -2.45404 -1.38958 -0.26032 C -3.14243 -1.70563 -1.44195 H -2.93924 -1.14614 -2.35013 C -4.08871 -2.73444 -1.47510 C -4.37598 -3.47489 -0.31980 H -5.11072 -4.27346 -0.34826 C -3.71221 -3.17874 0.86924 C 1.93114 0.70147 0.16364 C 3.10577 1.44540 0.30543 H 4.05815 0.95819 0.16064 C 3.06018 2.80522 0.62460 C 1.78442 3.37056 0.78622 H 1.65846 4.41825 1.03140 C 0.65212 2.58668 0.63012 H -0.34411 2.99638 0.74757 C 1.92308 -0.74146 -0.17255 C 0.61826 -2.60995 -0.63439 H -0.38267 -3.00924 -0.74954 C 1.74260 -3.41297 -0.79368 H 1.59848 -4.45694 -1.03757 C 3.02064 -2.86392 -0.63635 C 3.08243 -1.49976 -0.31705 H 4.04476 -1.02729 -0.17577 C 4.31636 3.66048 0.79575 C 4.33533 4.23211 2.23244 H 5.22800 4.85065 2.37065 H 4.35850 3.42555 2.97251 H 3.45948 4.85555 2.43353 C 4.27283 4.82153 -0.22440 H 5.16508 5.44546 -0.10984 H 3.39616 5.45890 -0.07846 H 4.25083 4.43869 -1.24990 C 5.60565 2.85357 0.56924 H 5.70285 2.03137 1.28588 H 6.46957 3.51144 0.70121 H 5.65479 2.44108 -0.44385 C 4.30953 -3.67237 -0.79361 C 5.15775 -3.04630 -1.92485 H 4.61404 -3.06391 -2.87497 H 6.08401 -3.61656 -2.04858 H 5.42890 -2.00952 -1.70563 C 4.02841 -5.14271 -1.14465 H 3.48820 -5.23792 -2.09218 H 3.44961 -5.64358 -0.36188 H 4.97787 -5.67603 -1.24857 C 5.09798 -3.62197 0.53559 H 6.02287 -4.19924 0.43663 H 4.51078 -4.05165 1.35363 H 5.36935 -2.59866 0.81067 H -3.93798 -3.75455 1.76170 H -4.60681 -2.96102 -2.40339 H -4.56528 3.00100 2.40803 H -3.89789 3.78333 -1.75942 109 pDTCzDPmS/Gaussian 16 Photocat (PBE1PBE 6-31G(d,p)) Opt Freq Acetonitrile/Output/pDTCzDPmS.log S 0.00000 0.00014 4.20409 O 0.02188 1.27600 4.92327 N 2.99301 -1.22700 1.85456 N 3.09590 1.15717 1.96188 N 4.61098 -0.04603 0.68547 C 1.93934 -1.21094 2.65266 H 1.51016 -2.17151 2.92885 C 1.40211 -0.01935 3.13719 C 2.04138 1.15952 2.75931 H 1.69335 2.12309 3.12414 C 3.52672 -0.03830 1.52870 C 5.32337 1.09548 0.23362 C 5.15749 2.45334 0.48828 H 4.36994 2.80863 1.13496 C 6.03978 3.34772 -0.11655 H 5.89760 4.40205 0.09179 C 7.08056 2.94360 -0.96453 C 7.22726 1.57501 -1.20511 H 8.01834 1.20988 -1.85404 C 6.36122 0.66278 -0.61488 C 6.28996 -0.77900 -0.69157 C 7.06947 -1.70242 -1.38586 H 7.89139 -1.34347 -1.99538 C 6.78863 -3.06327 -1.29213 C 5.70581 -3.45296 -0.48303 H 5.46462 -4.50810 -0.39217 C 4.91316 -2.55288 0.21916 H 4.09194 -2.89637 0.82940 C 5.21377 -1.19507 0.11050 C 8.04221 3.93369 -1.62200 C 7.73172 5.38298 -1.24401 H 6.72663 5.67924 -1.56151 H 7.81553 5.54819 -0.16492 H 8.44571 6.04904 -1.73829 C 7.94029 3.80026 -3.14902 H 6.92561 4.02607 -3.49252 H 8.62968 4.49851 -3.63600 H 8.19365 2.79045 -3.48516 C 9.47803 3.61573 -1.17770 H 10.18122 4.31340 -1.64539 H 9.57826 3.70601 -0.09126 H 9.77459 2.60150 -1.46109 C 7.60443 -4.12635 -2.02639 C 8.22092 -5.09049 -1.00155 H 8.80532 -5.86248 -1.51388 H 8.88679 -4.55597 -0.31639 H 7.45388 -5.59249 -0.40458 C 6.68266 -4.90935 -2.97360 H 7.25324 -5.67954 -3.50387 H 5.87259 -5.40654 -2.43200 H 6.23345 -4.24361 -3.71761 C 8.73641 -3.51414 -2.85301 H 9.29107 -4.31053 -3.35867 H 8.35529 -2.83455 -3.62231 H 9.44442 -2.96284 -2.22557 O -0.02187 -1.27568 4.92334 N -2.99302 1.22714 1.85450 N -3.09588 -1.15702 1.96193 N -4.61098 0.04610 0.68547 C -1.93935 1.21113 2.65260 H -1.51018 2.17172 2.92876 C -1.40210 0.01957 3.13719 C -2.04136 -1.15932 2.75936 H -1.69332 -2.12287 3.12424 C -3.52672 0.03842 1.52870 C -5.32333 -1.09545 0.23367 C -5.15740 -2.45330 0.48837 H -4.36984 -2.80854 1.13507 C -6.03966 -3.34773 -0.11643 H -5.89744 -4.40204 0.09195 C -7.08045 -2.94367 -0.96442 C -7.22721 -1.57510 -1.20505 H -8.01829 -1.21002 -1.85399 C -6.36119 -0.66282 -0.61485 C -6.28999 0.77896 -0.69160 C -7.06953 1.70233 -1.38592 H -7.89144 1.34333 -1.99542 C -6.78874 3.06319 -1.29223 C -5.70593 3.45295 -0.48315 H -5.46478 4.50810 -0.39233 C -4.91325 2.55292 0.21907 H -4.09203 2.89646 0.82930 C -5.21380 1.19510 0.11046 C -8.04207 -3.93382 -1.62185 C -7.73153 -5.38310 -1.24381 H -6.72643 -5.67932 -1.56130 H -7.81533 -5.54826 -0.16472 H -8.44549 -6.04920 -1.73806 C -7.94016 -3.80045 -3.14887 H -6.92546 -4.02624 -3.49237 H -8.62952 -4.49874 -3.63583 H -8.19355 -2.79066 -3.48505 C -9.47790 -3.61590 -1.17756 H -10.18107 -4.31361 -1.64522 H -9.57812 -3.70615 -0.09112 H -9.77449 -2.60169 -1.46099 C -7.60458 4.12621 -2.02653 C -8.22109 5.09038 -1.00174 H -8.80552 5.86232 -1.51409 H -8.88694 4.55586 -0.31654 H -7.45407 5.59242 -0.40479 C -6.68284 4.90921 -2.97378 H -7.25344 5.67936 -3.50408 H -5.87278 5.40645 -2.43220 H -6.23360 4.24345 -3.71777 C -8.73654 3.51394 -2.85313 H -9.29122 4.31029 -3.35882 H -8.35540 2.83432 -3.62240 H -9.44453 2.96263 -2.22566 61 Rubpy3CCDC1115193/Gaussian 16 Photocat (B3LYP 6-31+G(d,p) SBKJC-VDZ) Opt Freq Acetonitrile/Output/Rubpy3CCDC1115193.log Ru -0.00144 -0.00159 -0.00366 N 0.73911 -1.65959 -1.05523 C 1.90197 -2.18566 -0.57844 C 2.48236 -3.30442 -1.18204 C 1.86338 -3.88992 -2.28354 C 0.67197 -3.34306 -2.76123 C 0.14278 -2.22951 -2.11830 H 3.40580 -3.71783 -0.79797 H 2.30557 -4.75865 -2.75861 H 0.15540 -3.76527 -3.61505 H -0.77763 -1.76801 -2.45272 N 1.07024 1.46335 -1.05709 N -1.80439 0.19034 -1.06078 N 1.75521 -0.43746 1.05774 N -1.26248 -1.30503 1.05160 N -0.50298 1.74195 1.05022 C 2.47852 -1.49235 0.58864 C 0.94958 2.73426 -0.58124 C 1.86346 1.22764 -2.11827 C -2.84541 -0.54853 -0.58466 C -1.99613 0.99455 -2.12246 C 2.20714 0.25354 2.12019 C -2.53740 -1.39859 0.58054 C -0.89385 -2.04674 2.11209 C 0.05768 2.89227 0.58276 C -1.33307 1.79375 2.10798 C 3.67872 -1.86583 1.19941 C 1.63539 3.79265 -1.18324 C 2.57009 2.23893 -2.75954 H 1.91967 0.19968 -2.45288 C -4.10502 -0.48244 -1.18632 C -3.22499 1.10129 -2.76420 H -1.13371 1.55709 -2.45655 C 3.39295 -0.07012 2.77000 H 1.59037 1.08040 2.44820 C -3.46437 -2.25041 1.18718 C -1.77081 -2.91081 2.75820 H 0.13089 -1.93149 2.44124 C -0.21430 4.12042 1.19158 C -1.64170 2.98488 2.75543 H -1.74883 0.84909 2.43439 C 4.14187 -1.14956 2.30022 H 4.24863 -2.70445 0.82124 C 2.45357 3.54491 -2.28252 H 1.53539 4.79963 -0.79960 H 3.19482 1.99911 -3.61179 C -4.29865 0.34925 -2.28633 H -4.92839 -1.06953 -0.80097 H -3.32901 1.76188 -3.61680 H 3.71419 0.51602 3.62283 C -3.07983 -3.01401 2.28640 H -4.47483 -2.32138 0.80638 H -1.42693 -3.48609 3.60961 C -1.07118 4.16936 2.28821 H 0.23476 5.03013 0.81488 H -2.31441 2.97475 3.60485 H 5.07227 -1.43091 2.78095 H 2.99028 4.35924 -2.75657 H -5.27237 0.40819 -2.75993 H -3.79153 -3.67830 2.76396 H -1.28864 5.11735 2.76772 54 2CzPN/Photocat (B3LYP 6-31+G(d,p) SBKJC-VDZ) Opt Freq Tetrahydrofuran/Output/2CzPN.log C -1.34656 0.62537 -0.33629 C -1.34643 -0.62537 0.33620 C -2.56516 -1.24126 0.63815 H -2.55993 -2.18744 1.16548 C -3.78022 -0.63405 0.31597 C -3.78035 0.63364 -0.31583 C -2.56542 1.24103 -0.63817 H -2.56042 2.18715 -1.16560 C 0.92879 0.68127 -1.37682 C 0.99087 -0.53960 -2.04637 H 0.13614 -1.20138 -2.10760 C 2.20613 -0.89104 -2.63540 H 2.28746 -1.84571 -3.14535 C 3.31956 -0.03329 -2.58147 H 4.25166 -0.33711 -3.04730 C 3.23292 1.20816 -1.94997 H 4.08633 1.87900 -1.92941 C 2.02639 1.57590 -1.34381 C 1.58581 2.76515 -0.63787 C 2.22237 3.95700 -0.27520 H 3.25764 4.13278 -0.55124 C 1.51101 4.90815 0.45731 H 1.99151 5.83779 0.74520 C 0.17657 4.67220 0.83298 H -0.35839 5.42091 1.40884 C -0.47989 3.48962 0.48207 H -1.50424 3.31511 0.79147 C 0.23628 2.55121 -0.26131 C 0.92886 -0.68115 1.37681 C 0.99079 0.53964 2.04653 H 0.13604 1.20138 2.10771 C 2.20592 0.89101 2.63587 H 2.28711 1.84560 3.14598 C 3.31939 0.03331 2.58202 H 4.25138 0.33708 3.04808 C 3.23291 -1.20804 1.95030 H 4.08633 -1.87887 1.92983 C 2.02650 -1.57574 1.34387 C 1.58607 -2.76495 0.63775 C 2.22273 -3.95673 0.27505 H 3.25796 -4.13252 0.55121 C 1.51149 -4.90785 -0.45762 H 1.99205 -5.83746 -0.74553 C 0.17708 -4.67192 -0.83343 H -0.35777 -5.42061 -1.40941 C -0.47945 -3.48939 -0.48253 H -1.50378 -3.31487 -0.79201 C 0.23659 -2.55101 0.26102 C -5.00930 -1.28667 0.64640 C -5.00958 1.28601 -0.64617 N -0.15475 1.27083 -0.70191 N -0.15446 -1.27064 0.70151 N -6.00613 -1.82346 0.91383 N -6.00653 1.82264 -0.91352 94 4CzIPN/Gaussian 16 Photocat (PBE1PBE 6-31G(d,p)) Opt Freq Tetrahydrofuran/Output/4CzIPN.log N 2.88842 3.14734 1.37475 N 2.88751 -3.14834 -1.37518 N 3.69072 -0.00062 -0.00027 N -0.48602 2.32850 0.74355 N -1.93336 0.00012 -0.00001 N -0.48671 -2.32862 -0.74375 C 1.58459 -1.14489 -0.38473 C 2.29537 -0.00043 -0.00019 C -2.74953 -0.85175 0.75214 C -0.53663 -0.00007 -0.00005 C 5.85242 -0.50950 0.51413 C 2.29875 -2.25698 -0.92124 C 0.17651 1.16222 0.36290 C -1.48373 -2.42686 -1.72241 C 4.50376 -0.80246 0.80682 C 4.50387 0.80146 -0.80700 C -4.09786 0.54418 -0.47646 C 4.13912 -1.72015 1.78591 H 3.09923 -1.91430 2.02663 C -4.09800 -0.54293 0.47697 C -2.74931 0.85238 -0.75194 C 4.13938 1.71909 -1.78621 H 3.09953 1.91303 -2.02726 C 5.85250 0.50876 -0.51387 C 1.58493 1.14421 0.38442 C -2.04883 3.71667 1.66153 C 0.17616 -1.16254 -0.36307 C 2.29938 2.25615 0.92085 C -2.39111 1.81872 -1.68508 H -1.35478 2.02853 -1.92349 C 6.86273 -1.17563 1.20954 H 7.90658 -0.96223 1.00000 C 5.16376 -2.37277 2.46169 H 4.91150 -3.09863 3.22831 C 6.86290 1.17508 -1.20895 H 7.90672 0.96189 -0.99906 C -0.40515 -3.55418 -0.06412 C -1.36631 4.43132 0.60496 C -2.04991 -3.71637 -1.66168 C -1.86789 1.49559 2.67883 H -1.39928 0.52100 2.74805 C -2.39156 -1.81827 1.68518 H -1.35528 -2.02859 1.92332 C -1.48295 2.42702 1.72229 C 0.39777 -3.91508 1.01262 H 1.12201 -3.23154 1.44230 C -5.11017 1.25400 -1.12270 H -6.15315 1.02956 -0.92025 C -0.40419 3.55401 0.06389 C 0.39882 3.91468 -1.01286 H 1.12288 3.23094 -1.44252 C -3.41724 -2.51638 2.31248 H -3.16351 -3.28694 3.03378 C -2.88674 1.85903 3.55164 H -3.22015 1.14420 4.29737 C -3.06244 4.06376 2.55532 H -3.50982 5.05255 2.52220 C 5.16411 2.37192 -2.46164 H 4.91197 3.09775 -3.22833 C -5.11049 -1.25228 1.12344 H -6.15341 -1.02737 0.92122 C 6.51018 -2.10863 2.17628 H 7.28498 -2.63608 2.72339 C -1.86854 -1.49528 -2.67886 H -1.39971 -0.52080 -2.74807 C -3.41661 2.51732 -2.31213 H -3.16269 3.28776 -3.03349 C -1.36752 -4.43123 -0.60516 C -3.48400 3.12485 3.48838 H -4.27663 3.37697 4.18564 C 6.51049 2.10803 -2.17579 H 7.28537 2.63563 -2.72264 C -1.51060 5.70946 0.06526 H -2.25014 6.39466 0.46844 C -0.70348 6.08464 -1.00142 H -0.80385 7.07614 -1.43110 C -4.76179 2.24580 -2.03119 H -5.53848 2.81060 -2.53693 C -2.88756 -1.85843 -3.55160 H -3.22088 -1.14348 -4.29725 C -4.76236 -2.24424 2.03186 H -5.53920 -2.80866 2.53779 C 0.23669 5.19384 -1.53419 H 0.85456 5.50311 -2.37128 C -3.06369 -4.06318 -2.55539 H -3.51127 -5.05188 -2.52231 C 0.23531 -5.19420 1.53395 H 0.85311 -5.50365 2.37102 C -1.51216 -5.70934 -0.06547 H -2.25190 -6.39432 -0.46863 C -0.70512 -6.08474 1.00119 H -0.80576 -7.07621 1.43087 C -3.48512 -3.12412 -3.48835 H -4.27786 -3.37600 -4.18557 103 THF_Cu_fromstep/Gaussian 16 Photocat (B3LYP 6-31+G(d,p) SBKJC-VDZ) Opt Freq Tetrahydrofuran/Output/THF_Cu_fromstep.log Cu -0.77445 0.27603 -0.02766 P -0.02601 -1.77942 0.66398 O 2.32342 -0.49769 -0.39521 N -1.85572 0.10667 -1.85818 C 1.13392 -2.52907 -0.54398 P 0.78562 1.92792 0.17777 N -2.74490 0.69704 0.65338 C 0.97106 -3.78936 -1.13302 H 0.15107 -4.42737 -0.82323 C 1.85028 -4.21091 -2.13378 H 1.71341 -5.18429 -2.59373 C 2.90594 -3.39216 -2.54949 H 3.57227 -3.74415 -3.32828 C 3.11060 -2.13510 -1.96783 C 2.20514 -1.74274 -0.98108 C 2.76576 0.52415 -1.21425 C 2.18885 1.78399 -1.01118 C 2.61135 2.82558 -1.85038 H 2.18150 3.81406 -1.74424 C 3.55766 2.58706 -2.84854 H 3.87130 3.40008 -3.49541 C 4.09540 1.30934 -3.03131 H 4.81931 1.14761 -3.82119 C 3.70918 0.24707 -2.20721 C 4.26405 -1.17983 -2.29028 C 5.35053 -1.34505 -1.19105 H 4.94130 -1.14869 -0.19635 H 6.17303 -0.64570 -1.37058 H 5.74544 -2.36570 -1.20641 C 4.89027 -1.47528 -3.65915 H 5.29197 -2.49118 -3.68506 H 5.72776 -0.80031 -3.85175 H 4.16164 -1.36742 -4.46832 C -1.39304 -0.15123 -3.08502 C 0.09160 -0.19089 -3.28359 H 0.56478 0.67463 -2.81611 H 0.34864 -0.20598 -4.34431 H 0.51015 -1.08758 -2.81819 C -2.27324 -0.39262 -4.16577 H -1.85970 -0.59900 -5.14649 C -3.63621 -0.36666 -3.96470 H -4.32381 -0.55554 -4.78361 C -4.14422 -0.08334 -2.67738 C -3.20079 0.15578 -1.64660 C -3.15149 1.02421 1.88042 C -2.11665 1.35051 2.91435 H -1.11923 1.09607 2.55980 H -2.31373 0.82221 3.85223 H -2.13788 2.42306 3.13746 C -4.52790 1.09797 2.20567 H -4.81745 1.35864 3.21795 C -5.47688 0.84241 1.24200 H -6.53633 0.89079 1.47494 C -5.06483 0.52070 -0.07187 C -3.67142 0.46387 -0.31815 C -5.99158 0.26009 -1.13367 H -7.05412 0.30251 -0.91587 C -5.54764 -0.03003 -2.39065 H -6.24864 -0.22322 -3.19661 C -1.30128 -3.07844 0.87521 C -2.44927 -3.00656 0.07140 H -2.55801 -2.19390 -0.63738 C -3.44816 -3.97629 0.17601 H -4.33185 -3.90987 -0.45140 C -3.31173 -5.02241 1.09380 H -4.09053 -5.77370 1.18223 C -2.17171 -5.09764 1.90096 H -2.06250 -5.90867 2.61464 C -1.16856 -4.13157 1.79198 H -0.28647 -4.19486 2.42067 C 0.90844 -1.82967 2.24408 C 0.27113 -1.34743 3.39754 H -0.74970 -0.98766 3.33961 C 0.93436 -1.33908 4.62360 H 0.42935 -0.95872 5.50620 C 2.24863 -1.80854 4.71143 H 2.77051 -1.79206 5.66324 C 2.88801 -2.29303 3.56884 H 3.90794 -2.66096 3.62871 C 2.22184 -2.30589 2.34040 H 2.73047 -2.68980 1.46344 C 0.12509 3.60647 -0.13603 C -1.12038 3.70431 -0.77372 H -1.65593 2.79851 -1.03957 C -1.67162 4.95606 -1.06096 H -2.63689 5.02025 -1.55390 C -0.98369 6.11931 -0.70654 H -1.41239 7.09276 -0.92441 C 0.25773 6.02953 -0.06563 H 0.79405 6.93170 0.21239 C 0.81035 4.78022 0.21815 H 1.77082 4.71772 0.71974 C 1.57899 2.06198 1.83281 C 0.98274 2.85385 2.82746 H 0.10996 3.45381 2.59577 C 1.51097 2.88825 4.11927 H 1.03907 3.51029 4.87406 C 2.64003 2.12890 4.43695 H 3.04898 2.15172 5.44241 C 3.23597 1.33652 3.45325 H 4.10597 0.73335 3.69122 C 2.70971 1.29890 2.16142 H 3.17663 0.66252 1.42165 37 EosinY/Gaussian 16 Photocat (PBE1PBE 6-31G(d,p)) Opt Freq Tetrahydrofuran/Output/EosinY.log C -1.16738 -0.89382 -0.11864 C -2.32344 -1.66815 -0.01304 C -3.58536 -1.07405 0.03026 C -3.65079 0.32849 -0.02819 C -2.50311 1.08901 -0.12810 H -2.58629 2.16963 -0.17093 C -1.24127 0.49295 -0.17733 C 0.00000 1.32588 -0.35468 C 1.24127 0.49294 -0.17734 C 2.50311 1.08899 -0.12813 H 2.58630 2.16961 -0.17097 C 3.65079 0.32846 -0.02820 C 3.58534 -1.07407 0.03028 C 2.32342 -1.66817 -0.01301 C 1.16737 -0.89382 -0.11864 C 0.00002 3.21779 -1.73204 C 0.00003 3.68359 -0.33445 C 0.00004 4.97979 0.17005 H 0.00004 5.83533 -0.49738 C 0.00004 5.12705 1.55234 H 0.00005 6.11989 1.99028 C 0.00003 4.00533 2.39172 H 0.00003 4.14879 3.46776 C 0.00002 2.71107 1.87523 H 0.00001 1.84503 2.52940 C 0.00002 2.57457 0.49491 O -0.00001 -1.57889 -0.14692 O -4.71763 -1.77425 0.13166 H -4.50150 -2.72024 0.15693 O 4.71761 -1.77428 0.13170 H 4.50147 -2.72027 0.15696 O 0.00000 1.85644 -1.72066 O 0.00003 3.85036 -2.75797 Br -2.18866 -3.54094 0.08224 Br -5.33599 1.16203 0.03600 Br 5.33599 1.16199 0.03598 Br 2.18863 -3.54096 0.08228 91 FIr/Gaussian 16 Photocat (B3LYP 6-31+G(d,p) SBKJC-VDZ) Opt Freq Tetrahydrofuran/Output/FIr.log Ir -0.80094 0.07064 -0.00343 F -4.69877 -1.90884 3.21564 F -3.56115 2.61063 3.73646 F -4.26425 2.81564 -3.15381 F -4.08505 -1.83932 -3.69401 N -0.69887 2.04866 0.59281 N -1.11699 -1.88482 -0.59747 N 0.88885 -0.32842 1.29353 N 0.90749 0.13159 -1.33376 C -1.55670 2.41872 1.59586 C -1.53954 3.74574 2.05873 H -2.21407 4.04661 2.84565 C -0.66188 4.66520 1.50570 H -0.65145 5.68949 1.86166 C 0.20155 4.25455 0.48338 C 0.15268 2.93685 0.05611 H 0.79425 2.57269 -0.73343 C -2.41167 1.33488 2.06626 C -2.23640 0.07635 1.41621 C -3.01999 -1.01277 1.81382 H -2.92668 -1.98478 1.34457 C -3.94498 -0.84525 2.83531 C -4.14756 0.36143 3.49813 H -4.87671 0.46613 4.29136 C -3.36693 1.42927 3.08980 C -2.04863 -2.06888 -1.58571 C -2.31340 -3.37043 -2.04588 H -3.04765 -3.52433 -2.82174 C -1.63657 -4.45168 -1.50418 H -1.84222 -5.45564 -1.85915 C -0.68930 -4.22897 -0.49751 C -0.45902 -2.93049 -0.07151 H 0.25771 -2.70737 0.70575 C -2.67134 -0.83188 -2.04311 C -2.23199 0.36184 -1.39626 C -2.78127 1.58998 -1.78068 H -2.48013 2.52009 -1.31393 C -3.73800 1.61901 -2.78606 C -4.19470 0.48148 -3.44491 H -4.94329 0.53120 -4.22527 C -3.64251 -0.72515 -3.05034 C 2.11008 -0.31328 0.70506 C 3.27196 -0.50012 1.45795 H 4.23064 -0.47704 0.96180 C 3.20785 -0.70884 2.83892 C 1.92625 -0.72080 3.41372 H 1.78701 -0.87740 4.47630 C 0.80651 -0.52698 2.62137 H -0.19244 -0.53020 3.04054 C 2.11972 -0.09252 -0.75964 C 0.84226 0.33371 -2.65795 H -0.14696 0.50629 -3.06493 C 1.96904 0.33103 -3.47236 H 1.83756 0.50438 -4.53187 C 3.23362 0.10743 -2.91510 C 3.27945 -0.10720 -1.52954 H 4.23083 -0.29080 -1.04995 C 4.44938 -0.91297 3.70690 C 4.35198 -2.29297 4.39804 H 5.23587 -2.45265 5.02353 H 4.30492 -3.09882 3.65857 H 3.46951 -2.36601 5.03996 C 4.49512 0.20194 4.77774 H 5.37848 0.06681 5.40968 H 3.61349 0.18237 5.42473 H 4.55534 1.19037 4.31089 C 5.74772 -0.86191 2.88487 H 5.77937 -1.64919 2.12458 H 6.60164 -1.01220 3.55125 H 5.88012 0.10682 2.39185 C 4.52302 0.08544 -3.73639 C 5.48071 1.17194 -3.19443 H 5.02860 2.16582 -3.27323 H 6.40660 1.16884 -3.77807 H 5.74583 0.99840 -2.14730 C 4.26014 0.35677 -5.22663 H 3.80825 1.34096 -5.38669 H 3.60821 -0.40303 -5.66953 H 5.20921 0.33535 -5.76956 C 5.18170 -1.30641 -3.59267 H 6.10520 -1.33713 -4.17929 H 4.51580 -2.09404 -3.95964 H 5.43772 -1.53168 -2.55327 C 0.05985 -5.37781 0.11285 C 1.18677 5.21302 -0.12029 F 0.71879 -6.10293 -0.82736 F 0.97946 -4.97088 1.01923 F -0.77310 -6.24133 0.74901 F 2.18989 5.51512 0.74741 F 0.60414 6.38947 -0.45802 F 1.76989 4.71636 -1.23687 85 Ir/Gaussian 16 Photocat (B3LYP 6-31+G(d,p) SBKJC-VDZ) Opt Freq Tetrahydrofuran/Output/Ir.log Ir -1.00635 -0.00184 -0.00109 N -1.11976 0.69477 -1.94999 N -1.12339 -0.69690 1.94816 N 0.71919 1.28573 0.30067 N 0.70068 -1.31229 -0.30732 C -2.01138 1.71018 -2.15848 C -2.16360 2.24376 -3.44564 H -2.87317 3.04464 -3.61216 C -1.41252 1.74264 -4.50195 H -1.53215 2.15286 -5.49922 C -0.50571 0.70448 -4.26402 H 0.09864 0.28227 -5.05809 C -0.39015 0.21019 -2.97322 H 0.29106 -0.59547 -2.73191 C -2.73890 2.13327 -0.96103 C -2.43370 1.41057 0.22353 C -3.10897 1.77224 1.39916 H -2.90954 1.23668 2.32237 C -4.04064 2.81446 1.40637 C -4.32554 3.52325 0.23106 H -5.04953 4.33191 0.23985 C -3.67508 3.18112 -0.95244 C -2.02442 -1.70362 2.15824 C -2.17963 -2.23564 3.44568 H -2.89658 -3.02966 3.61348 C -1.42225 -1.74144 4.50076 H -1.54420 -2.15039 5.49827 C -0.50631 -0.71168 4.26135 H 0.10292 -0.29480 5.05451 C -0.38793 -0.21879 2.97027 H 0.30026 0.58055 2.72778 C -2.75842 -2.11939 0.96214 C -2.44957 -1.39853 -0.22257 C -3.13076 -1.75312 -1.39691 H -2.92842 -1.21877 -2.32017 C -4.07172 -2.78699 -1.40278 C -4.36015 -3.49417 -0.22737 H -5.09123 -4.29645 -0.23513 C -3.70397 -3.15878 0.95491 C 1.93419 0.70461 0.15358 C 3.10906 1.44848 0.29540 H 4.06220 0.95766 0.16836 C 3.06395 2.81337 0.59272 C 1.78775 3.38377 0.73244 H 1.66238 4.43580 0.95885 C 0.65512 2.59960 0.57914 H -0.34171 3.01235 0.68152 C 1.92629 -0.74362 -0.16134 C 0.62151 -2.62110 -0.58588 H -0.37994 -3.02324 -0.68738 C 1.74629 -3.42417 -0.74289 H 1.60278 -4.47199 -0.97035 C 3.02474 -2.87060 -0.60519 C 3.08599 -1.50180 -0.30550 H 4.04890 -1.02549 -0.18080 C 4.32068 3.66760 0.76488 C 4.32850 4.25488 2.19548 H 5.22042 4.87407 2.33472 H 4.34490 3.45682 2.94491 H 3.45184 4.88145 2.38284 C 4.28969 4.81750 -0.26825 H 5.18182 5.44102 -0.15169 H 3.41316 5.45843 -0.13844 H 4.27747 4.42421 -1.28987 C 5.60952 2.85463 0.55817 H 5.69990 2.04100 1.28552 H 6.47457 3.51106 0.68838 H 5.66522 2.43002 -0.44964 C 4.31390 -3.67866 -0.76312 C 5.15416 -3.06257 -1.90567 H 4.60535 -3.09093 -2.85259 H 6.08073 -3.63200 -2.02960 H 5.42532 -2.02311 -1.69931 C 4.03317 -5.15271 -1.09868 H 3.48614 -5.25788 -2.04124 H 3.46211 -5.64833 -0.30706 H 4.98262 -5.68532 -1.20531 C 5.10996 -3.61433 0.56099 H 6.03529 -4.19084 0.46293 H 4.52854 -4.03697 1.38675 H 5.38126 -2.58794 0.82475 H -3.93093 -3.70906 1.86310 H -4.58575 -3.04308 -2.32555 H -4.55023 3.07580 2.33014 H -3.89933 3.73257 -1.86060 109 pDTCzDPmS/Gaussian 16 Photocat (PBE1PBE 6-31G(d,p)) Opt Freq Tetrahydrofuran/Output/pDTCzDPmS.log S 0.00000 0.00010 4.23360 O 0.02247 1.27723 4.94919 N 2.97940 -1.22517 1.86424 N 3.09455 1.15779 1.98907 N 4.59661 -0.04283 0.69511 C 1.92999 -1.20946 2.66761 H 1.49766 -2.16995 2.93999 C 1.39969 -0.01921 3.16295 C 2.04378 1.15887 2.79119 H 1.70266 2.12096 3.16661 C 3.51774 -0.03648 1.54421 C 5.30044 1.10031 0.23344 C 5.13047 2.45809 0.48462 H 4.34821 2.81159 1.13855 C 6.00229 3.35425 -0.13226 H 5.85742 4.40869 0.07355 C 7.03647 2.95189 -0.98872 C 7.18747 1.58323 -1.22515 H 7.97409 1.21954 -1.88028 C 6.33184 0.66915 -0.62327 C 6.26677 -0.77316 -0.69375 C 7.04527 -1.69569 -1.38984 H 7.85994 -1.33535 -2.00818 C 6.77365 -3.05752 -1.28620 C 5.70098 -3.44919 -0.46503 H 5.46794 -4.50539 -0.36550 C 4.90896 -2.55010 0.23882 H 4.09525 -2.89457 0.85837 C 5.19994 -1.19136 0.11928 C 7.98681 3.94390 -1.65955 C 7.67207 5.39332 -1.28559 H 6.66244 5.68252 -1.59506 H 7.76527 5.56410 -0.20816 H 8.37752 6.06120 -1.78962 C 7.87164 3.80302 -3.18491 H 6.85243 4.02056 -3.52003 H 8.55224 4.50300 -3.68176 H 8.12774 2.79319 -3.51891 C 9.42823 3.63583 -1.22672 H 10.12392 4.33470 -1.70384 H 9.53760 3.73118 -0.14168 H 9.72751 2.62174 -1.50769 C 7.59002 -4.11975 -2.02099 C 8.22547 -5.07034 -0.99515 H 8.81058 -5.84220 -1.50692 H 8.89378 -4.52474 -0.32132 H 7.46889 -5.57294 -0.38553 C 6.66498 -4.91767 -2.95233 H 7.23616 -5.68682 -3.48353 H 5.86517 -5.41794 -2.39851 H 6.20131 -4.26129 -3.69568 C 8.70800 -3.50503 -2.86463 H 9.26343 -4.30053 -3.37088 H 8.31289 -2.83414 -3.63453 H 9.41870 -2.94392 -2.24904 O -0.02247 -1.27698 4.94925 N -2.97941 1.22527 1.86420 N -3.09454 -1.15769 1.98911 N -4.59661 0.04287 0.69511 C -1.93000 1.20960 2.66756 H -1.49767 2.17009 2.93991 C -1.39969 0.01937 3.16295 C -2.04377 -1.15873 2.79123 H -1.70264 -2.12081 3.16668 C -3.51773 0.03656 1.54421 C -5.30042 -1.10030 0.23347 C -5.13042 -2.45807 0.48468 H -4.34816 -2.81154 1.13862 C -6.00223 -3.35426 -0.13217 H -5.85733 -4.40869 0.07366 C -7.03641 -2.95194 -0.98865 C -7.18744 -1.58329 -1.22511 H -7.97406 -1.21964 -1.88024 C -6.33183 -0.66918 -0.62325 C -6.26678 0.77313 -0.69377 C -7.04530 1.69563 -1.38988 H -7.85997 1.33525 -2.00821 C -6.77371 3.05747 -1.28628 C -5.70104 3.44918 -0.46511 H -5.46803 4.50538 -0.36562 C -4.90901 2.55011 0.23875 H -4.09530 2.89462 0.85830 C -5.19996 1.19137 0.11925 C -7.98674 -3.94399 -1.65944 C -7.67196 -5.39339 -1.28546 H -6.66232 -5.68258 -1.59492 H -7.76516 -5.56415 -0.20802 H -8.37740 -6.06130 -1.78947 C -7.87157 -3.80314 -3.18482 H -6.85236 -4.02067 -3.51993 H -8.55215 -4.50315 -3.68164 H -8.12769 -2.79333 -3.51883 C -9.42815 -3.63594 -1.22662 H -10.12384 -4.33484 -1.70372 H -9.53752 -3.73127 -0.14158 H -9.72746 -2.62186 -1.50762 C -7.59010 4.11966 -2.02109 C -8.22557 5.07026 -0.99527 H -8.81070 5.84210 -1.50707 H -8.89386 4.52466 -0.32143 H -7.46901 5.57289 -0.38568 C -6.66508 4.91757 -2.95245 H -7.23627 5.68670 -3.48367 H -5.86527 5.41787 -2.39864 H -6.20140 4.26119 -3.69579 C -8.70807 3.50490 -2.86472 H -9.26352 4.30038 -3.37098 H -8.31295 2.83400 -3.63460 H -9.41875 2.94378 -2.24911 61 fromLogRubpy3CCDC1115193/Gaussian 16 Photocat (B3LYP 6-31+G(d,p) SBKJC-VDZ) Opt Freq Tetrahydrofuran/Output/fromLogRubpy3CCDC1115193.log Ru -0.00315 0.00280 0.00404 N -1.24018 1.33062 -1.05167 C -2.51175 1.45159 -0.57755 C -3.41871 2.33032 -1.17648 C -3.01857 3.08967 -2.27314 C -1.71450 2.95505 -2.75079 C -0.85724 2.06691 -2.11093 H -4.42542 2.42708 -0.79121 H -3.71428 3.77478 -2.74455 H -1.35960 3.52595 -3.60072 H 0.16365 1.92737 -2.44314 N -0.54200 -1.73357 -1.04559 N 1.76153 0.40039 -1.06055 N -1.80873 -0.15222 1.06376 N 0.77425 1.64778 1.05171 N 1.04242 -1.48165 1.05634 C -2.83698 0.60267 0.58423 C 0.00106 -2.89324 -0.58054 C -1.37948 -1.77229 -2.09821 C 2.50949 1.43839 -0.59209 C 2.19704 -0.30111 -2.12309 C -2.01658 -0.95290 2.12540 C 1.94965 2.14575 0.57483 C 0.19133 2.23357 2.11372 C 0.89991 -2.75010 0.57992 C 1.84182 -1.26027 2.11620 C -4.10080 0.55191 1.17879 C -0.29488 -4.11691 -1.18735 C -1.71125 -2.95808 -2.74416 H -1.78176 -0.82057 -2.42130 C 3.71775 1.78369 -1.20398 C 3.38984 -0.00575 -2.77352 H 1.56092 -1.11370 -2.44990 C -3.24968 -1.04233 2.76165 H -1.16454 -1.52894 2.46339 C 2.55642 3.25076 1.17810 C 0.74620 3.33513 2.75561 H -0.74040 1.79479 2.44793 C 1.57018 -3.81998 1.17917 C 2.53319 -2.28348 2.75521 H 1.91460 -0.23344 2.45179 C -4.31124 -0.27708 2.27767 H -4.91549 1.14727 0.78765 C -1.15817 -4.15191 -2.27951 H 0.14038 -5.03414 -0.81242 H -2.38829 -2.93737 -3.59008 C 4.16404 1.05619 -2.30449 H 4.30701 2.60937 -0.82685 H 3.69776 -0.59989 -3.62582 H -3.36743 -1.70153 3.61369 C 1.95084 3.85257 2.27826 H 3.48989 3.64183 0.79481 H 0.23937 3.77145 3.60825 C 2.39479 -3.58689 2.27681 H 1.45375 -4.82465 0.79403 H 3.16421 -2.05544 3.60615 H -5.28820 -0.32397 2.74572 H -1.39425 -5.09620 -2.75734 H 5.10047 1.31535 -2.78581 H 2.41342 4.71081 2.75276 H 2.91938 -4.41006 2.74894