Geometries and energies of all molecules PCMwater results are B3LYP/6-31+G(d,p)/PCM water ++++++++++++++++++++++++ Molecule HCl Charge 0 B3LYP/6-31+G(d,p)/PCMWater energy -460.8068758 B3LYP/6-31+G(d,p)/PCMWater coordinates: 1 17 0 0.000000 0.000000 0.071623 2 1 0 0.000000 0.000000 -1.217593 Solvent Air reopt geom: 1 1 0 0.000000 0.000000 -1.213331 2 17 0 0.000000 0.000000 0.067361 Lowest vibrational frequency (1/cm): -17.8795 Solvent DCE reopt geom: 1 1 0 0.000000 0.000000 -1.216939 2 17 0 0.000000 0.000000 0.070969 Lowest vibrational frequency (1/cm): 0.0069 Solvent HMIMPF6PGP reopt geom: 1 1 0 0.000000 0.000000 -1.216809 2 17 0 0.000000 0.000000 0.070839 Lowest vibrational frequency (1/cm): 0.0040 Solvent BMIMPF6 reopt geom: 1 1 0 0.000000 0.000000 -1.216968 2 17 0 0.000000 0.000000 0.070998 Lowest vibrational frequency (1/cm): -0.0031 Solvent BMIMPF6GIL reopt geom: 1 1 0 0.000000 0.000000 -1.216990 2 17 0 0.000000 0.000000 0.071020 Lowest vibrational frequency (1/cm): -0.0017 Solvent Water reopt geom: 1 1 0 0.000000 0.000000 -1.217593 2 17 0 0.000000 0.000000 0.071623 Lowest vibrational frequency (1/cm): -0.0031 Solvent PCMwater Gibbs free energy, B3LYP/PCMwater geom -460.8181090 Solvent Air Gibbs free energy, B3LYP/PCMwater geom -460.8502354 Solvent Air Gibbs free energy, Reoptimized geom -460.8501980 Solvent DCE Gibbs free energy, B3LYP/PCMwater geom -460.8549960 Solvent DCE Gibbs free energy, Reoptimized geom -460.8550570 Solvent HMIMPF6PGP Gibbs free energy, B3LYP/PCMwater geom -460.8541826 Solvent HMIMPF6PGP Gibbs free energy, Reoptimized geom -460.8542370 Solvent BMIMPF6 Gibbs free energy, B3LYP/PCMwater geom -460.8540751 Solvent BMIMPF6 Gibbs free energy, Reoptimized geom -460.8541350 Solvent BMIMPF6GIL Gibbs free energy, B3LYP/PCMwater geom -460.8544352 Solvent BMIMPF6GIL Gibbs free energy, Reoptimized geom -460.8541360 Solvent Water Gibbs free energy, B3LYP/PCMwater geom -460.8524443 Solvent Water Gibbs free energy, Reoptimized geom -460.8525220 ++++++++++++++++++++++++ Molecule 2b Charge 1 B3LYP/6-31+G(d,p)/PCMWater energy -231.9091747 B3LYP/6-31+G(d,p)/PCMWater coordinates: 1 1 0 -0.552632 2.177857 -0.121780 2 6 0 -0.458742 1.166611 0.287929 3 1 0 -0.663917 1.224895 1.360714 4 1 0 0.561824 0.814169 0.117634 5 6 0 -1.464586 0.308299 -0.426911 6 1 0 -1.281168 0.209837 -1.494811 7 1 0 -2.504866 0.556487 -0.221348 8 8 0 -1.279890 -1.137164 0.062691 9 1 0 -1.865761 -1.776323 -0.389844 10 1 0 -1.396747 -1.233445 1.029208 11 8 0 2.741478 -0.277595 -0.104833 12 1 0 3.238279 -0.542868 0.681200 13 1 0 3.396597 -0.249530 -0.815395 Solvent Air reopt geom: 1 1 0 2.593602 -0.975632 0.196217 2 1 0 1.866500 -1.633686 1.407032 3 8 0 1.741630 -1.061882 0.640633 4 1 0 0.499744 -0.906261 -0.091137 5 1 0 -0.811007 -1.585414 -0.858125 6 8 0 -0.366567 -0.748319 -0.657540 7 1 0 -1.623009 -0.011010 0.858421 8 1 0 -2.153496 0.268281 -0.823959 9 6 0 -1.317148 0.312708 -0.133064 10 1 0 -0.294231 1.908750 -1.153529 11 1 0 0.250794 1.645086 0.521740 12 6 0 -0.607914 1.635914 -0.147963 13 1 0 -1.309028 2.392696 0.205728 Lowest vibrational frequency (1/cm): -3.8800 Solvent DCE reopt geom: 1 1 0 3.560754 0.023437 -0.778032 2 1 0 3.469884 -0.594474 0.614218 3 8 0 2.927119 -0.306106 -0.129424 4 1 0 -1.571420 -1.162962 1.071905 5 1 0 -2.069518 -1.737037 -0.321582 6 8 0 -1.416674 -1.142364 0.103751 7 1 0 -2.516185 0.610986 -0.294252 8 1 0 -1.270892 0.145885 -1.500904 9 6 0 -1.490012 0.293371 -0.449123 10 1 0 0.535923 0.723997 0.131102 11 1 0 -0.694583 1.159160 1.349485 12 6 0 -0.472066 1.106431 0.283058 13 1 0 -0.522460 2.120906 -0.115747 Lowest vibrational frequency (1/cm): -6.8330 Solvent HMIMPF6PGP reopt geom: 1 1 0 3.533384 -0.631099 -0.799043 2 1 0 3.521789 0.104083 0.537002 3 8 0 2.937714 -0.269213 -0.133012 4 1 0 -1.596029 -1.225925 0.999315 5 1 0 -2.068523 -1.717194 -0.430468 6 8 0 -1.427387 -1.148301 0.039130 7 1 0 -2.513647 0.622400 -0.279480 8 1 0 -1.253782 0.217290 -1.488564 9 6 0 -1.487271 0.304968 -0.433238 10 1 0 0.529394 0.697389 0.197493 11 1 0 -0.716449 1.092087 1.413875 12 6 0 -0.477462 1.082454 0.349934 13 1 0 -0.511861 2.112291 -0.008490 Lowest vibrational frequency (1/cm): -12.1571 Solvent BMIMPF6 reopt geom: 1 1 0 3.702801 -0.195184 -0.836408 2 1 0 3.515717 -0.411339 0.661471 3 8 0 3.032954 -0.396172 -0.172845 4 1 0 -1.609658 -1.182790 1.046696 5 1 0 -2.023019 -1.737944 -0.376205 6 8 0 -1.416013 -1.130823 0.089990 7 1 0 -2.551983 0.596835 -0.274393 8 1 0 -1.300961 0.180726 -1.487585 9 6 0 -1.520519 0.298476 -0.432176 10 1 0 0.494612 0.774617 0.145179 11 1 0 -0.737922 1.163335 1.374304 12 6 0 -0.520936 1.131942 0.306222 13 1 0 -0.595205 2.149551 -0.079796 Lowest vibrational frequency (1/cm): -51.1348 Solvent BMIMPF6GIL reopt geom: 1 1 0 3.682820 -0.736388 -0.676057 2 1 0 3.420650 0.324761 0.387455 3 8 0 2.974530 -0.326017 -0.166616 4 1 0 -1.660242 -1.226525 0.989002 5 1 0 -2.114008 -1.694921 -0.453661 6 8 0 -1.467411 -1.146740 0.033261 7 1 0 -2.508120 0.651212 -0.278013 8 1 0 -1.250334 0.226081 -1.481902 9 6 0 -1.488857 0.310029 -0.427452 10 1 0 0.531843 0.648796 0.219442 11 1 0 -0.711448 1.063043 1.431300 12 6 0 -0.466184 1.057346 0.368878 13 1 0 -0.473372 2.090555 0.018815 Lowest vibrational frequency (1/cm): -85.7971 Solvent Water reopt geom: 1 1 0 3.801690 -0.853703 0.147100 2 1 0 2.594448 0.005492 -0.203866 3 8 0 3.356507 -0.434037 -0.597636 4 1 0 -1.320051 -1.272728 0.984688 5 1 0 -1.791297 -1.749243 -0.439492 6 8 0 -1.210029 -1.120719 0.027094 7 1 0 -2.552618 0.482094 -0.075196 8 1 0 -1.400168 0.305765 -1.431900 9 6 0 -1.517907 0.313313 -0.354417 10 1 0 0.480053 0.987726 0.064089 11 1 0 -0.650063 1.132262 1.432675 12 6 0 -0.546873 1.209339 0.350535 13 1 0 -0.773824 2.235669 0.060780 Lowest vibrational frequency (1/cm): -22.6736 Solvent PCMwater Gibbs free energy, B3LYP/PCMwater geom -231.8282360 Solvent Air Gibbs free energy, B3LYP/PCMwater geom -231.8080691 Solvent Air Gibbs free energy, Reoptimized geom -231.8336980 Solvent DCE Gibbs free energy, B3LYP/PCMwater geom -231.9089756 Solvent DCE Gibbs free energy, Reoptimized geom -231.9091420 Solvent HMIMPF6PGP Gibbs free energy, B3LYP/PCMwater geom -231.9128232 Solvent HMIMPF6PGP Gibbs free energy, Reoptimized geom -231.9140900 Solvent BMIMPF6 Gibbs free energy, B3LYP/PCMwater geom -231.9168024 Solvent BMIMPF6 Gibbs free energy, Reoptimized geom -231.9179020 Solvent BMIMPF6GIL Gibbs free energy, B3LYP/PCMwater geom -231.9163861 Solvent BMIMPF6GIL Gibbs free energy, Reoptimized geom -231.9180000 Solvent Water Gibbs free energy, B3LYP/PCMwater geom -231.9292875 Solvent Water Gibbs free energy, Reoptimized geom -231.9291150 ++++++++++++++++++++++++ Molecule t67a Charge 1 B3LYP/6-31+G(d,p)/PCMWater energy -538.2028981 B3LYP/6-31+G(d,p)/PCMWater coordinates: 1 1 0 -1.935492 1.998007 0.356478 2 8 0 -1.959595 0.247120 1.158193 3 1 0 -2.734106 -0.394643 -1.259160 4 1 0 -1.491573 0.278871 2.006123 5 1 0 -2.298951 -1.892289 -0.400858 6 1 0 -1.266261 -1.291341 -1.720230 7 6 0 -1.901381 -0.995219 -0.881967 8 1 0 -0.253518 -0.762134 0.520854 9 6 0 -1.096378 -0.197298 0.118570 10 8 0 -0.614107 0.994126 -0.537276 11 1 0 1.036899 0.681213 1.631543 12 1 0 3.353279 1.502508 1.734915 13 1 0 4.353167 2.720930 -0.192083 14 1 0 2.993195 3.096930 -2.247807 15 1 0 0.657742 2.233855 -2.368786 16 6 0 1.458005 1.191981 0.772799 17 6 0 2.773493 1.666200 0.831601 18 6 0 3.333581 2.353010 -0.248367 19 6 0 2.569440 2.564966 -1.401371 20 6 0 1.260118 2.086466 -1.478292 21 6 0 0.712707 1.399977 -0.390988 22 8 0 -2.397463 2.894542 0.427086 23 1 0 -2.469866 3.322822 -0.449038 24 1 0 -3.283933 2.793432 0.827025 Solvent DCE reopt geom: 1 1 0 -3.248160 2.770483 0.758541 2 1 0 -2.413461 3.283682 -0.515025 3 8 0 -2.350717 2.874448 0.374976 4 6 0 0.710961 1.391412 -0.403893 5 6 0 1.253883 2.109438 -1.464477 6 6 0 2.549250 2.600646 -1.367606 7 6 0 3.304890 2.372739 -0.221119 8 6 0 2.750236 1.655287 0.831572 9 6 0 1.448979 1.165560 0.753217 10 1 0 0.661388 2.268494 -2.355090 11 1 0 2.970291 3.155454 -2.195318 12 1 0 4.315276 2.750989 -0.149778 13 1 0 3.325463 1.476333 1.730093 14 1 0 1.033409 0.624441 1.591187 15 8 0 -0.603070 0.969026 -0.571156 16 6 0 -1.089131 -0.200665 0.111476 17 1 0 -0.250026 -0.782764 0.483687 18 6 0 -1.944795 -0.987155 -0.845638 19 1 0 -1.349001 -1.305920 -1.699048 20 1 0 -2.337368 -1.868548 -0.341074 21 1 0 -1.378556 0.304238 1.999773 22 1 0 -2.779567 -0.382338 -1.201395 23 8 0 -1.894945 0.270881 1.182305 24 1 0 -1.886227 1.977869 0.322754 Lowest vibrational frequency (1/cm): -457.2134 Solvent HMIMPF6PGP reopt geom: 1 1 0 -3.287216 2.779251 0.659382 2 1 0 -2.411127 3.286892 -0.581006 3 8 0 -2.379188 2.886674 0.311514 4 6 0 0.718444 1.376279 -0.396121 5 6 0 1.245480 2.130770 -1.440304 6 6 0 2.536480 2.632044 -1.343272 7 6 0 3.307447 2.379061 -0.212417 8 6 0 2.770979 1.624721 0.823253 9 6 0 1.474031 1.123426 0.744651 10 1 0 0.643032 2.308222 -2.320763 11 1 0 2.942723 3.214332 -2.159429 12 1 0 4.314840 2.765031 -0.140713 13 1 0 3.358033 1.423488 1.709364 14 1 0 1.077911 0.549789 1.570244 15 8 0 -0.589220 0.944554 -0.570408 16 6 0 -1.085603 -0.209103 0.131502 17 1 0 -0.250384 -0.798366 0.501920 18 6 0 -1.954381 -0.994994 -0.814276 19 1 0 -1.368330 -1.323607 -1.670593 20 1 0 -2.351276 -1.869961 -0.302087 21 1 0 -1.336044 0.382175 1.992564 22 1 0 -2.786115 -0.384444 -1.166623 23 8 0 -1.880663 0.271080 1.201826 24 1 0 -1.910851 1.996719 0.280756 Lowest vibrational frequency (1/cm): -414.6615 Solvent Water reopt geom: 1 1 0 -2.992774 2.994514 0.779716 2 1 0 -2.742114 3.065442 -0.782495 3 8 0 -2.306802 2.968612 0.085431 4 6 0 0.743567 1.305641 -0.430458 5 6 0 1.238696 2.171370 -1.404696 6 6 0 2.500406 2.729318 -1.257770 7 6 0 3.279828 2.429068 -0.143208 8 6 0 2.776541 1.567918 0.823203 9 6 0 1.508606 1.004647 0.693341 10 1 0 0.629210 2.393904 -2.269731 11 1 0 2.875964 3.398429 -2.020313 12 1 0 4.263836 2.862449 -0.030536 13 1 0 3.367192 1.328535 1.697315 14 1 0 1.142973 0.348362 1.468893 15 8 0 -0.527782 0.814434 -0.670334 16 6 0 -1.066762 -0.253305 0.125369 17 1 0 -0.255176 -0.884599 0.480349 18 6 0 -2.032410 -1.019143 -0.741251 19 1 0 -1.510804 -1.439799 -1.598601 20 1 0 -2.471934 -1.831150 -0.164806 21 1 0 -1.164950 0.507354 1.933567 22 1 0 -2.827641 -0.362333 -1.094016 23 8 0 -1.774503 0.309657 1.212109 24 1 0 -1.854166 2.084703 0.117887 Lowest vibrational frequency (1/cm): -247.2773 Solvent PCMwater Gibbs free energy, B3LYP/PCMwater geom -538.0401100 Solvent Air Gibbs free energy, B3LYP/PCMwater geom -538.1098848 Solvent DCE Gibbs free energy, B3LYP/PCMwater geom -538.2087916 Solvent DCE Gibbs free energy, Reoptimized geom -538.2092550 Solvent HMIMPF6PGP Gibbs free energy, B3LYP/PCMwater geom -538.2108103 Solvent HMIMPF6PGP Gibbs free energy, Reoptimized geom -538.2111130 Solvent BMIMPF6 Gibbs free energy, B3LYP/PCMwater geom -538.2146871 Solvent BMIMPF6GIL Gibbs free energy, B3LYP/PCMwater geom -538.2145531 Solvent Water Gibbs free energy, B3LYP/PCMwater geom -538.2270228 Solvent Water Gibbs free energy, Reoptimized geom -538.2276710 ++++++++++++++++++++++++ Molecule H-MIMOH-D Charge 0 B3LYP/6-31+G(d,p)/PCMWater energy -341.8969011 B3LYP/6-31+G(d,p)/PCMWater coordinates: 1 1 0 0.043004 -1.853870 0.000006 2 6 0 0.143057 -0.777768 0.000019 3 7 0 -0.852030 0.090827 -0.000041 4 7 0 1.346716 -0.160458 0.000003 5 6 0 -0.256829 1.331070 0.000080 6 6 0 1.105571 1.192670 0.000057 7 6 0 2.652199 -0.802096 -0.000006 8 1 0 -0.837785 2.241766 0.000127 9 1 0 1.906919 1.915184 0.000086 10 1 0 3.210506 -0.512690 -0.891807 11 1 0 3.210405 -0.512918 0.891932 12 1 0 2.512331 -1.882753 -0.000155 13 1 0 -2.630694 -0.312779 -0.000067 14 8 0 -3.583917 -0.565205 -0.000082 15 1 0 -4.070139 0.263866 -0.000096 Solvent HMIMPF6PGP reopt geom: 1 1 0 -3.949224 -0.320118 -0.611939 2 8 0 -3.606264 -0.345517 0.282550 3 1 0 -2.646893 -0.160408 0.195413 4 1 0 2.437768 -1.898469 -0.069789 5 1 0 3.209610 -0.571049 0.814418 6 1 0 3.145270 -0.539577 -0.960712 7 1 0 1.955934 1.902125 0.001728 8 1 0 -0.766503 2.312697 0.120185 9 6 0 2.609664 -0.825371 -0.057386 10 6 0 1.134044 1.207878 0.025949 11 6 0 -0.215153 1.387936 0.084186 12 7 0 1.331071 -0.146761 0.000285 13 7 0 -0.844743 0.170425 0.094725 14 6 0 0.116594 -0.724506 0.043771 15 1 0 -0.011861 -1.794439 0.036673 Lowest vibrational frequency (1/cm): -25.7964 Solvent PCMwater Gibbs free energy, B3LYP/PCMwater geom -341.8065600 Solvent Air Gibbs free energy, B3LYP/PCMwater geom -342.0077331 Solvent DCE Gibbs free energy, B3LYP/PCMwater geom -342.0300597 Solvent HMIMPF6PGP Gibbs free energy, B3LYP/PCMwater geom -342.0269119 Solvent HMIMPF6PGP Gibbs free energy, Reoptimized geom -341.9085780 Solvent BMIMPF6 Gibbs free energy, B3LYP/PCMwater geom -342.0268885 Solvent BMIMPF6GIL Gibbs free energy, B3LYP/PCMwater geom -342.0280456 Solvent Water Gibbs free energy, B3LYP/PCMwater geom -342.0265112 ++++++++++++++++++++++++ Molecule 11c-D Charge 1 B3LYP/6-31+G(d,p)/PCMWater energy -692.5650991 B3LYP/6-31+G(d,p)/PCMWater coordinates: 1 1 0 -4.993456 -2.365382 0.033985 2 1 0 -5.591068 -0.026771 -0.518549 3 1 0 -2.637879 -3.031694 0.368237 4 6 0 -4.209785 -1.620950 -0.062669 5 1 0 -3.803047 1.674208 -0.738190 6 6 0 -4.552780 -0.300653 -0.374520 7 1 0 -0.833273 -1.345646 0.157961 8 6 0 -2.875976 -2.002274 0.127838 9 6 0 -3.555878 0.644844 -0.498655 10 6 0 -1.867271 -1.067694 0.009249 11 6 0 -2.191361 0.280064 -0.314732 12 6 0 2.138451 -0.085082 -0.040987 13 6 0 3.011698 0.787940 -0.687145 14 6 0 4.380419 0.505762 -0.677724 15 6 0 4.872935 -0.626522 -0.038165 16 6 0 3.983199 -1.491654 0.604146 17 6 0 2.619875 -1.225778 0.605956 18 1 0 2.659286 1.678141 -1.194199 19 1 0 5.059339 1.186433 -1.181281 20 1 0 5.937413 -0.835370 -0.037367 21 1 0 4.353059 -2.379399 1.107130 22 1 0 1.918138 -1.887602 1.102671 23 8 0 0.778131 0.087399 0.015726 24 6 0 0.230011 1.230105 -0.572578 25 1 0 0.430220 1.273955 -1.660849 26 1 0 0.636193 2.151672 -0.138690 27 6 0 -1.238241 1.291147 -0.490806 28 1 0 -1.615965 2.262584 -0.800617 29 8 0 -1.150489 2.333971 1.696273 30 1 0 -0.999426 1.649535 2.358386 31 1 0 -2.012447 2.708847 1.910129 Solvent HMIMPF6PGP reopt geom: 1 1 0 -2.033238 2.225466 2.090702 2 1 0 -0.631425 1.644806 2.246493 3 8 0 -1.147681 2.260797 1.718087 4 1 0 -1.615485 2.264988 -0.817805 5 6 0 -1.240004 1.294310 -0.515182 6 1 0 0.634603 2.168721 -0.218750 7 1 0 0.409629 1.221988 -1.682266 8 6 0 0.219386 1.228903 -0.592450 9 8 0 0.770129 0.120647 0.046635 10 1 0 1.920015 -1.766567 1.257030 11 1 0 4.342578 -2.258682 1.264361 12 1 0 5.906997 -0.813119 -0.006334 13 1 0 5.019981 1.114323 -1.276939 14 1 0 2.627615 1.606818 -1.294230 15 6 0 2.612146 -1.144720 0.705217 16 6 0 3.968376 -1.411972 0.704205 17 6 0 4.846466 -0.602330 -0.007751 18 6 0 4.348615 0.475816 -0.718033 19 6 0 2.986829 0.759263 -0.729421 20 6 0 2.123728 -0.058205 -0.013257 21 6 0 -2.194642 0.289368 -0.344761 22 6 0 -1.880383 -1.062705 -0.064234 23 6 0 -3.551408 0.672785 -0.485327 24 6 0 -2.892858 -1.982864 0.058823 25 1 0 -0.850848 -1.362167 0.044477 26 6 0 -4.553321 -0.257051 -0.351436 27 1 0 -3.785913 1.707941 -0.697991 28 6 0 -4.220425 -1.581475 -0.080219 29 1 0 -2.662202 -3.018039 0.265352 30 1 0 -5.588555 0.032848 -0.457937 31 1 0 -5.008678 -2.315755 0.022908 Lowest vibrational frequency (1/cm): 0.0005 Solvent PCMwater Gibbs free energy, B3LYP/PCMwater geom -692.3517340 Solvent Air Gibbs free energy, B3LYP/PCMwater geom 0.2133651 Solvent DCE Gibbs free energy, B3LYP/PCMwater geom 0.2133651 Solvent HMIMPF6PGP Gibbs free energy, B3LYP/PCMwater geom -692.7946532 Solvent HMIMPF6PGP Gibbs free energy, Reoptimized geom -692.5472460 Solvent BMIMPF6 Gibbs free energy, B3LYP/PCMwater geom 0.2133651 Solvent BMIMPF6GIL Gibbs free energy, B3LYP/PCMwater geom -692.7978540 Solvent Water Gibbs free energy, B3LYP/PCMwater geom 0.2133651 ++++++++++++++++++++++++ Molecule HCl-D Charge 0 B3LYP/6-31+G(d,p)/PCMWater energy -460.7884237 B3LYP/6-31+G(d,p)/PCMWater coordinates: 1 17 0 0.000000 0.000000 0.071343 2 1 0 0.000000 0.000000 -1.212835 Solvent HMIMPF6PGP reopt geom: 1 1 0 0.000000 0.000000 -1.212835 2 17 0 0.000000 0.000000 0.071343 Lowest vibrational frequency (1/cm): -0.0044 Solvent PCMwater Gibbs free energy, B3LYP/PCMwater geom -460.7995130 Solvent Air Gibbs free energy, B3LYP/PCMwater geom -460.8501246 Solvent DCE Gibbs free energy, B3LYP/PCMwater geom -460.8548452 Solvent HMIMPF6PGP Gibbs free energy, B3LYP/PCMwater geom -460.8540332 Solvent HMIMPF6PGP Gibbs free energy, Reoptimized geom -460.8351520 Solvent BMIMPF6 Gibbs free energy, B3LYP/PCMwater geom -460.8539240 Solvent BMIMPF6GIL Gibbs free energy, B3LYP/PCMwater geom -460.8542839 Solvent Water Gibbs free energy, B3LYP/PCMwater geom -460.8522885 ++++++++++++++++++++++++ Molecule 2d Charge 0 B3LYP/6-31+G(d,p)/PCMWater energy -998.5977320 B3LYP/6-31+G(d,p)/PCMWater coordinates: 1 1 0 -5.320563 -1.332102 -1.030162 2 1 0 -5.670530 -1.490277 0.484023 3 8 0 -4.989210 -1.669650 -0.183153 4 17 0 -0.221239 4.094216 -0.529375 5 6 0 1.123867 -0.771998 -0.072741 6 6 0 1.965081 0.012028 0.723589 7 6 0 3.322672 -0.322541 0.815719 8 6 0 3.839380 -1.419886 0.125046 9 6 0 2.984276 -2.194087 -0.670627 10 6 0 1.630855 -1.876235 -0.771605 11 1 0 1.588167 0.873412 1.261906 12 1 0 3.973396 0.288651 1.434223 13 1 0 4.892695 -1.670361 0.202419 14 1 0 3.371593 -3.050679 -1.214514 15 1 0 0.958181 -2.468726 -1.383815 16 8 0 -0.221377 -0.525569 -0.239652 17 6 0 -0.850981 0.494340 0.547717 18 1 0 -0.497448 1.497638 0.277227 19 1 0 -0.677151 0.308986 1.613839 20 6 0 -2.320270 0.389978 0.216290 21 1 0 -2.524329 0.611895 -0.832220 22 1 0 -2.933307 1.003686 0.873654 23 8 0 -2.727533 -1.011050 0.470539 24 1 0 -2.056807 -1.605468 0.075686 25 1 0 -3.737879 -1.275146 0.157314 Solvent HMIMPF6PGP reopt geom: 1 1 0 -4.302075 -0.734550 0.230820 2 1 0 -2.176099 -1.555542 -0.163449 3 8 0 -2.589069 -0.745984 0.161200 4 1 0 -2.405870 1.268546 -0.019900 5 1 0 -1.943591 0.367098 -1.473535 6 6 0 -1.889796 0.381499 -0.382525 7 1 0 -0.397575 0.401833 1.162710 8 1 0 0.012917 1.350735 -0.286950 9 6 0 -0.452673 0.429061 0.072110 10 8 0 0.206245 -0.711724 -0.481906 11 1 0 1.456296 -2.749483 -1.320933 12 1 0 3.815296 -3.332384 -0.857765 13 1 0 5.207870 -1.849757 0.568856 14 1 0 4.209715 0.211489 1.514523 15 1 0 1.875228 0.795888 1.057031 16 6 0 2.070860 -2.110104 -0.701478 17 6 0 3.393291 -2.429056 -0.436985 18 6 0 4.176481 -1.598289 0.363207 19 6 0 3.614956 -0.444373 0.892089 20 6 0 2.286710 -0.108179 0.635244 21 6 0 1.511530 -0.946988 -0.164921 22 17 0 -6.109207 1.909079 1.288367 23 8 0 -5.280835 -0.699529 0.359429 24 1 0 -5.710488 0.675085 0.837046 25 1 0 -5.678578 -0.883317 -0.500959 Lowest vibrational frequency (1/cm): -0.0023 Solvent PCMwater Gibbs free energy, B3LYP/PCMwater geom -998.4407930 Solvent Air Gibbs free energy, B3LYP/PCMwater geom -998.5391962 Solvent DCE Gibbs free energy, B3LYP/PCMwater geom -998.6333505 Solvent HMIMPF6PGP Gibbs free energy, B3LYP/PCMwater geom -998.6321245 Solvent HMIMPF6PGP Gibbs free energy, Reoptimized geom -998.6627970 Solvent BMIMPF6 Gibbs free energy, B3LYP/PCMwater geom -998.6352169 Solvent BMIMPF6GIL Gibbs free energy, B3LYP/PCMwater geom -998.6359536 Solvent Water Gibbs free energy, B3LYP/PCMwater geom -998.6434461 ++++++++++++++++++++++++ Molecule 4a Charge 1 B3LYP/6-31+G(d,p)/PCMWater energy -538.2014509 B3LYP/6-31+G(d,p)/PCMWater coordinates: 1 1 0 4.440507 0.596818 0.280357 2 1 0 4.580716 -0.333953 1.516635 3 8 0 4.350648 -0.333474 0.578292 4 6 0 -1.492840 -0.424342 0.130706 5 6 0 -2.036689 -0.213196 -1.130204 6 6 0 -3.186737 0.577998 -1.208144 7 6 0 -3.755543 1.116858 -0.050093 8 6 0 -3.185919 0.863000 1.202512 9 6 0 -2.039473 0.072534 1.306385 10 1 0 -1.612097 -0.664280 -2.020350 11 1 0 -3.640815 0.757579 -2.176763 12 1 0 -4.650390 1.726148 -0.122683 13 1 0 -3.631734 1.275886 2.101100 14 1 0 -1.575044 -0.142643 2.262022 15 8 0 -0.329198 -1.241677 0.299371 16 6 0 0.674031 -1.175529 -0.476440 17 1 0 0.652197 -0.438962 -1.282547 18 6 0 1.821040 -2.032640 -0.263247 19 1 0 2.127187 -2.464541 -1.224404 20 1 0 2.668451 -1.373068 0.033516 21 1 0 4.225738 2.998544 0.134593 22 1 0 1.644712 -2.795382 0.494328 23 8 0 4.548136 2.275125 -0.420952 24 1 0 5.426662 2.549954 -0.718339 Solvent Air reopt geom: 1 1 0 3.653277 2.643627 -0.599304 2 8 0 2.776486 2.337035 -0.345088 3 1 0 1.919675 -3.179713 0.628863 4 1 0 2.278863 3.125193 -0.105233 5 1 0 3.050984 -2.449850 -0.559147 6 1 0 1.634467 -3.348639 -1.108511 7 6 0 2.014483 -2.675727 -0.329710 8 1 0 1.317999 -0.736157 -1.182880 9 6 0 1.191596 -1.460401 -0.386114 10 8 0 0.113653 -1.432807 0.289497 11 1 0 -1.091105 -0.295119 2.257323 12 1 0 -2.817380 1.490540 2.093206 13 1 0 -3.524105 2.320261 -0.128026 14 1 0 -2.529941 1.367272 -2.181509 15 1 0 -0.825958 -0.414306 -2.025851 16 6 0 -1.403111 0.095554 1.299689 17 6 0 -2.369096 1.089241 1.195589 18 6 0 -2.764667 1.555135 -0.054124 19 6 0 -2.203101 1.024615 -1.210175 20 6 0 -1.233195 0.030994 -1.128822 21 6 0 -0.850220 -0.391659 0.131062 22 8 0 2.553641 -0.152285 0.674594 23 1 0 2.518996 -0.153829 1.637290 24 1 0 2.611304 0.787785 0.383033 Lowest vibrational frequency (1/cm): -3.3480 Solvent DCE reopt geom: 1 1 0 6.081303 2.169650 -0.854433 2 8 0 5.210895 2.266389 -0.447733 3 1 0 1.618381 -2.705626 0.384811 4 1 0 5.256667 3.090892 0.052893 5 1 0 2.565508 -1.223899 -0.013253 6 1 0 2.059510 -2.265857 -1.315973 7 6 0 1.750375 -1.900941 -0.331713 8 1 0 0.529671 -0.306420 -1.256856 9 6 0 0.575554 -1.081302 -0.492152 10 8 0 -0.416180 -1.229146 0.274849 11 1 0 -1.689945 -0.182097 2.254527 12 1 0 -3.803874 1.129188 2.107978 13 1 0 -4.859722 1.521721 -0.095686 14 1 0 -3.827373 0.606630 -2.148881 15 1 0 -1.724774 -0.706689 -2.003096 16 6 0 -2.168734 0.009045 1.304923 17 6 0 -3.347631 0.738371 1.209449 18 6 0 -3.938222 0.960183 -0.031399 19 6 0 -3.357346 0.450807 -1.188012 20 6 0 -2.174887 -0.278144 -1.118558 21 6 0 -1.613826 -0.459201 0.130530 22 8 0 4.075509 0.050713 0.866651 23 1 0 4.703434 -0.284708 1.516027 24 1 0 4.519251 0.807201 0.440759 Lowest vibrational frequency (1/cm): -0.0006 Solvent HMIMPF6PGP reopt geom: 1 1 0 5.055787 2.903963 -0.637589 2 8 0 4.538278 2.542449 0.091974 3 1 0 1.560016 -2.763644 0.729713 4 1 0 4.855056 3.004137 0.877665 5 1 0 2.606317 -1.475343 0.006875 6 1 0 1.920976 -2.681303 -1.039388 7 6 0 1.715792 -2.113026 -0.124684 8 1 0 0.600714 -0.559200 -1.234519 9 6 0 0.598784 -1.238472 -0.383277 10 8 0 -0.398831 -1.232367 0.388602 11 1 0 -1.630793 0.040147 2.249065 12 1 0 -3.667314 1.448360 1.967492 13 1 0 -4.677914 1.716390 -0.276019 14 1 0 -3.676893 0.581268 -2.232434 15 1 0 -1.655622 -0.829214 -1.951410 16 6 0 -2.089189 0.179153 1.280639 17 6 0 -3.224483 0.961619 1.110046 18 6 0 -3.789632 1.112791 -0.152755 19 6 0 -3.226217 0.479274 -1.255263 20 6 0 -2.087385 -0.305503 -1.110209 21 6 0 -1.548494 -0.414475 0.157284 22 8 0 4.413918 -0.262107 0.249589 23 1 0 5.302609 -0.624088 0.329857 24 1 0 4.528065 0.705948 0.204399 Lowest vibrational frequency (1/cm): -16.5302 Solvent BMIMPF6 reopt geom: 1 1 0 5.293682 2.820566 -0.698133 2 8 0 4.636056 2.545523 -0.048147 3 1 0 1.552445 -2.773559 0.683483 4 1 0 4.832513 3.062842 0.741981 5 1 0 2.594219 -1.454249 0.014673 6 1 0 1.937000 -2.635795 -1.077680 7 6 0 1.713121 -2.097211 -0.149842 8 1 0 0.593011 -0.528554 -1.233660 9 6 0 0.591265 -1.225526 -0.396867 10 8 0 -0.409837 -1.241994 0.370242 11 1 0 -1.654476 -0.012735 2.250238 12 1 0 -3.698261 1.388677 1.989667 13 1 0 -4.703061 1.695091 -0.251655 14 1 0 -3.688464 0.604518 -2.226676 15 1 0 -1.659343 -0.799944 -1.965751 16 6 0 -2.110690 0.142197 1.283205 17 6 0 -3.249967 0.921347 1.124276 18 6 0 -3.811787 1.094136 -0.137284 19 6 0 -3.240803 0.485670 -1.249999 20 6 0 -2.097953 -0.295376 -1.116389 21 6 0 -1.562826 -0.426621 0.150567 22 8 0 4.402241 -0.233509 0.300344 23 1 0 5.214781 -0.585993 0.678424 24 1 0 4.550677 0.727257 0.210632 Lowest vibrational frequency (1/cm): -0.0004 Solvent BMIMPF6GIL reopt geom: 1 1 0 5.217813 2.875429 -0.624596 2 8 0 4.552432 2.533364 -0.015291 3 1 0 1.567102 -2.772234 0.681788 4 1 0 4.691592 3.019127 0.806611 5 1 0 2.608067 -1.468860 -0.021397 6 1 0 1.924418 -2.659399 -1.086626 7 6 0 1.719326 -2.107211 -0.162158 8 1 0 0.595508 -0.542818 -1.247724 9 6 0 0.599419 -1.231916 -0.404502 10 8 0 -0.393598 -1.236349 0.373612 11 1 0 -1.611917 0.022976 2.252886 12 1 0 -3.652320 1.430254 1.996696 13 1 0 -4.680512 1.712415 -0.237205 14 1 0 -3.692703 0.592427 -2.209213 15 1 0 -1.666068 -0.817442 -1.952522 16 6 0 -2.077999 0.167749 1.288965 17 6 0 -3.215581 0.949921 1.132480 18 6 0 -3.790574 1.109040 -0.124979 19 6 0 -3.234606 0.483985 -1.236161 20 6 0 -2.093650 -0.300316 -1.105127 21 6 0 -1.545253 -0.417528 0.157431 22 8 0 4.439518 -0.270150 0.186557 23 1 0 5.221055 -0.595372 0.645901 24 1 0 4.542076 0.699664 0.150224 Lowest vibrational frequency (1/cm): -34.7202 Solvent Water reopt geom: 1 1 0 5.767080 2.623307 -0.831034 2 8 0 4.882446 2.337720 -0.574078 3 1 0 1.479392 -2.789472 0.584674 4 1 0 4.576373 3.017192 0.038108 5 1 0 2.526403 -1.453625 -0.031410 6 1 0 1.837849 -2.570842 -1.170631 7 6 0 1.640246 -2.073196 -0.213738 8 1 0 0.538763 -0.414492 -1.181963 9 6 0 0.518761 -1.183249 -0.411743 10 8 0 -0.504944 -1.278882 0.317378 11 1 0 -1.881628 -0.345860 2.263050 12 1 0 -3.933871 1.057675 2.078792 13 1 0 -4.807491 1.670816 -0.154931 14 1 0 -3.654037 0.883031 -2.197214 15 1 0 -1.619583 -0.520981 -2.013518 16 6 0 -2.283614 -0.059075 1.302420 17 6 0 -3.425902 0.723047 1.185464 18 6 0 -3.914009 1.068258 -0.071434 19 6 0 -3.264781 0.630189 -1.221200 20 6 0 -2.117643 -0.150526 -1.128982 21 6 0 -1.657642 -0.456961 0.137407 22 8 0 5.027862 -0.186709 0.666358 23 1 0 5.288405 -0.064512 1.585299 24 1 0 5.005112 0.713905 0.288578 Lowest vibrational frequency (1/cm): -11.5499 Solvent PCMwater Gibbs free energy, B3LYP/PCMwater geom -538.0522480 Solvent Air Gibbs free energy, B3LYP/PCMwater geom -538.1410741 Solvent Air Gibbs free energy, Reoptimized geom -538.1456910 Solvent DCE Gibbs free energy, B3LYP/PCMwater geom -538.2267605 Solvent DCE Gibbs free energy, Reoptimized geom -538.2283040 Solvent HMIMPF6PGP Gibbs free energy, B3LYP/PCMwater geom -538.2236056 Solvent HMIMPF6PGP Gibbs free energy, Reoptimized geom -538.2255290 Solvent BMIMPF6 Gibbs free energy, B3LYP/PCMwater geom -538.2253950 Solvent BMIMPF6 Gibbs free energy, Reoptimized geom -538.2251540 Solvent BMIMPF6GIL Gibbs free energy, B3LYP/PCMwater geom -538.2268030 Solvent BMIMPF6GIL Gibbs free energy, Reoptimized geom -538.2256670 Solvent Water Gibbs free energy, B3LYP/PCMwater geom -538.2307056 Solvent Water Gibbs free energy, Reoptimized geom -538.2340180 ++++++++++++++++++++++++ Molecule H-MIMp Charge 1 B3LYP/6-31+G(d,p)/PCMWater energy -266.0119620 B3LYP/6-31+G(d,p)/PCMWater coordinates: 1 1 0 0.187188 -2.101324 -0.000121 2 6 0 -0.144007 -1.075396 0.000038 3 7 0 -1.415231 -0.661850 -0.000087 4 7 0 0.642408 0.003978 -0.000042 5 6 0 -1.453037 0.717340 -0.000073 6 6 0 -0.155253 1.137562 0.000128 7 6 0 2.111028 -0.008126 -0.000015 8 1 0 -2.378628 1.268661 -0.000277 9 1 0 0.265884 2.129771 0.000139 10 1 0 2.474143 0.500886 -0.893476 11 1 0 2.474082 0.499674 0.894167 12 1 0 2.453264 -1.041763 -0.000704 13 1 0 -2.218561 -1.279079 0.000711 Solvent Air reopt geom: 1 1 0 -2.215943 -1.272028 0.000059 2 1 0 2.455818 -1.035183 -0.000335 3 1 0 2.469323 0.499474 0.890544 4 1 0 2.469303 0.500030 -0.890241 5 1 0 0.260710 2.120592 0.000092 6 1 0 -2.367871 1.270358 0.000133 7 6 0 2.107363 -0.007392 -0.000004 8 6 0 -0.156500 1.130290 0.000072 9 6 0 -1.447935 0.715453 0.000095 10 7 0 0.638872 -0.000040 0.000006 11 7 0 -1.412658 -0.660555 0.000040 12 6 0 -0.144178 -1.073741 -0.000010 13 1 0 0.186976 -2.096926 -0.000063 Lowest vibrational frequency (1/cm): -7.3212 Solvent DCE reopt geom: 1 1 0 -2.209668 -1.273350 -0.000122 2 1 0 2.437613 -1.040778 0.000197 3 1 0 2.465218 0.498314 0.889456 4 1 0 2.465170 0.497953 -0.889715 5 1 0 0.266670 2.121680 0.000334 6 1 0 -2.368846 1.262922 0.000257 7 6 0 2.100816 -0.009206 -0.000015 8 6 0 -0.154853 1.133484 0.000201 9 6 0 -1.445441 0.714746 0.000160 10 7 0 0.639223 0.004073 0.000035 11 7 0 -1.406776 -0.659048 -0.000033 12 6 0 -0.141386 -1.070122 -0.000112 13 1 0 0.195540 -2.090336 -0.000255 Lowest vibrational frequency (1/cm): -61.7351 Solvent HMIMPF6PGP reopt geom: 1 1 0 -2.209634 -1.273507 -0.000113 2 1 0 2.437976 -1.040681 0.000162 3 1 0 2.465271 0.498388 0.889332 4 1 0 2.465225 0.498087 -0.889555 5 1 0 0.265918 2.121861 0.000319 6 1 0 -2.368269 1.263288 0.000249 7 6 0 2.100811 -0.009248 -0.000015 8 6 0 -0.154863 1.133368 0.000193 9 6 0 -1.445145 0.714652 0.000156 10 7 0 0.639379 0.004055 0.000033 11 7 0 -1.406904 -0.659242 -0.000028 12 6 0 -0.141247 -1.070042 -0.000105 13 1 0 0.194762 -2.090644 -0.000240 Lowest vibrational frequency (1/cm): -54.6179 Solvent BMIMPF6 reopt geom: 1 1 0 -2.209723 -1.273560 -0.000100 2 1 0 2.438355 -1.040374 0.000113 3 1 0 2.464786 0.498847 0.889302 4 1 0 2.464740 0.498627 -0.889477 5 1 0 0.266650 2.121472 0.000299 6 1 0 -2.367990 1.263387 0.000237 7 6 0 2.100783 -0.009117 -0.000014 8 6 0 -0.154603 1.133195 0.000182 9 6 0 -1.444930 0.714676 0.000150 10 7 0 0.639436 0.003727 0.000032 11 7 0 -1.406972 -0.659261 -0.000021 12 6 0 -0.141440 -1.070277 -0.000095 13 1 0 0.194188 -2.091009 -0.000221 Lowest vibrational frequency (1/cm): -48.5690 Solvent BMIMPF6GIL reopt geom: 1 1 0 -2.209792 -1.273477 -0.000100 2 1 0 2.438391 -1.040376 0.000113 3 1 0 2.464833 0.498811 0.889356 4 1 0 2.464786 0.498591 -0.889531 5 1 0 0.266745 2.121468 0.000299 6 1 0 -2.368144 1.263303 0.000237 7 6 0 2.100764 -0.009102 -0.000014 8 6 0 -0.154606 1.133199 0.000182 9 6 0 -1.444993 0.714685 0.000150 10 7 0 0.639391 0.003712 0.000032 11 7 0 -1.406949 -0.659213 -0.000021 12 6 0 -0.141482 -1.070300 -0.000094 13 1 0 0.194334 -2.090966 -0.000221 Lowest vibrational frequency (1/cm): -48.3593 Solvent Water reopt geom: 1 1 0 -2.210084 -1.275796 0.000026 2 1 0 2.441264 -1.038973 -0.000194 3 1 0 2.464634 0.500411 0.888709 4 1 0 2.464612 0.500722 -0.888551 5 1 0 0.266993 2.120752 0.000160 6 1 0 -2.366004 1.265021 0.000160 7 6 0 2.102116 -0.008750 -0.000006 8 6 0 -0.154573 1.132855 0.000106 9 6 0 -1.443965 0.715156 0.000111 10 7 0 0.640209 0.002644 0.000012 11 7 0 -1.408699 -0.660261 0.000013 12 6 0 -0.142417 -1.070670 -0.000039 13 1 0 0.189193 -2.092777 -0.000119 Lowest vibrational frequency (1/cm): -35.8577 Solvent PCMwater Gibbs free energy, B3LYP/PCMwater geom -265.9276840 Solvent Air Gibbs free energy, B3LYP/PCMwater geom -265.9195534 Solvent Air Gibbs free energy, Reoptimized geom -265.9202690 Solvent DCE Gibbs free energy, B3LYP/PCMwater geom -266.0138079 Solvent DCE Gibbs free energy, Reoptimized geom -266.0145850 Solvent HMIMPF6PGP Gibbs free energy, B3LYP/PCMwater geom -266.0087519 Solvent HMIMPF6PGP Gibbs free energy, Reoptimized geom -266.0093210 Solvent BMIMPF6 Gibbs free energy, B3LYP/PCMwater geom -266.0103482 Solvent BMIMPF6 Gibbs free energy, Reoptimized geom -266.0108900 Solvent BMIMPF6GIL Gibbs free energy, B3LYP/PCMwater geom -266.0115981 Solvent BMIMPF6GIL Gibbs free energy, Reoptimized geom -266.0108830 Solvent Water Gibbs free energy, B3LYP/PCMwater geom -266.0111837 Solvent Water Gibbs free energy, Reoptimized geom -266.0112870 ++++++++++++++++++++++++ Molecule 10e Charge 1 B3LYP/6-31+G(d,p)/PCMWater energy -958.4336437 B3LYP/6-31+G(d,p)/PCMWater coordinates: 1 1 0 -0.054100 -1.070588 0.571682 2 8 0 0.557070 -0.848100 -0.148425 3 1 0 0.455583 0.054198 -1.960465 4 6 0 -0.071340 0.123744 -1.004214 5 1 0 -1.528826 -1.276119 -1.771181 6 1 0 -2.024337 0.438870 -1.891229 7 6 0 -1.518706 -0.303929 -1.264100 8 8 0 -2.152458 -0.410909 0.012402 9 1 0 -3.369411 -0.694829 2.225192 10 1 0 -5.724938 -1.428386 2.544526 11 1 0 -7.142182 -1.977058 0.564656 12 1 0 -6.174747 -1.782781 -1.721370 13 1 0 -3.846357 -1.055722 -2.042399 14 6 0 -3.995882 -0.937265 1.372454 15 6 0 -5.316565 -1.348658 1.541214 16 6 0 -6.113695 -1.657016 0.430320 17 6 0 -5.569893 -1.547695 -0.850315 18 6 0 -4.243885 -1.134695 -1.037731 19 6 0 -3.458515 -0.829986 0.080724 20 6 0 0.058477 1.548565 -0.481194 21 6 0 0.065715 1.847185 0.887890 22 6 0 0.151048 2.600929 -1.403790 23 6 0 0.156113 3.172523 1.324515 24 1 0 0.007031 1.049811 1.621780 25 6 0 0.235784 3.926808 -0.970003 26 1 0 0.161668 2.383619 -2.469325 27 6 0 0.238136 4.216622 0.398041 28 1 0 0.161724 3.387405 2.389236 29 1 0 0.309342 4.728851 -1.698672 30 1 0 0.309362 5.245299 0.738891 31 1 0 2.273823 -0.864352 0.157505 32 7 0 3.302261 -0.921772 0.280114 33 6 0 4.101655 -1.747619 -0.399168 34 6 0 4.063991 -0.169268 1.148472 35 1 0 3.788145 -2.456271 -1.149136 36 7 0 5.361027 -1.548225 0.006401 37 6 0 5.360447 -0.561928 0.978983 38 1 0 3.629609 0.569685 1.801457 39 6 0 6.544685 -2.258396 -0.491602 40 1 0 6.269249 -0.232013 1.455575 41 1 0 7.259683 -1.534762 -0.884623 42 1 0 6.996811 -2.825309 0.323258 43 1 0 6.237548 -2.937013 -1.285757 Solvent DCE reopt geom: 1 1 0 6.197135 -3.354365 -0.865606 2 1 0 7.028704 -2.798225 0.602047 3 1 0 7.226128 -1.908058 -0.924985 4 1 0 6.343809 -0.062358 1.091094 5 6 0 6.535080 -2.483116 -0.313798 6 1 0 3.738738 0.860882 1.283961 7 6 0 5.419942 -0.470538 0.725058 8 7 0 5.377707 -1.655460 0.018943 9 1 0 3.775756 -2.771865 -0.857838 10 6 0 4.143408 -0.018936 0.819582 11 6 0 4.113310 -1.914431 -0.304741 12 7 0 3.350823 -0.935262 0.171425 13 1 0 2.326267 -0.876399 0.069044 14 1 0 0.173986 5.289000 0.834755 15 1 0 -0.039562 4.811787 -1.589704 16 1 0 0.300768 3.410881 2.444834 17 6 0 0.131943 4.266864 0.482812 18 1 0 -0.126681 2.483067 -2.386743 19 6 0 0.009753 3.998766 -0.877359 20 1 0 0.210807 1.089538 1.651889 21 6 0 0.204736 3.212102 1.385461 22 6 0 -0.040370 2.684349 -1.325788 23 6 0 0.151252 1.896199 0.934143 24 6 0 0.024639 1.619333 -0.425579 25 6 0 -3.443385 -0.819783 0.062686 26 6 0 -4.201480 -1.121944 -1.067318 27 6 0 -5.512682 -1.568759 -0.909741 28 6 0 -6.071399 -1.715394 0.352518 29 6 0 -5.304199 -1.407853 1.475448 30 6 0 -3.998595 -0.963275 1.336664 31 1 0 -3.790700 -1.013527 -2.059417 32 1 0 -6.095708 -1.801385 -1.791290 33 1 0 -7.089632 -2.061922 0.463690 34 1 0 -5.725349 -1.514558 2.466497 35 1 0 -3.396915 -0.720725 2.202264 36 8 0 -2.154312 -0.372062 0.019812 37 6 0 -1.502116 -0.246874 -1.240858 38 1 0 -2.007414 0.486842 -1.871239 39 1 0 -1.488865 -1.211562 -1.753213 40 6 0 -0.070263 0.201695 -0.964766 41 1 0 0.456339 0.159831 -1.918146 42 8 0 0.578468 -0.762595 -0.124765 43 1 0 -0.009724 -0.986455 0.608859 Lowest vibrational frequency (1/cm): -7.7971 Solvent HMIMPF6PGP reopt geom: 1 1 0 6.206338 -3.308085 -0.853566 2 1 0 7.036308 -2.735114 0.607983 3 1 0 7.231412 -1.860316 -0.927937 4 1 0 6.341823 0.013920 1.055677 5 6 0 6.541508 -2.430165 -0.310677 6 1 0 3.733291 0.926055 1.240113 7 6 0 5.419388 -0.405719 0.699091 8 7 0 5.381824 -1.602512 0.012879 9 1 0 3.781861 -2.740612 -0.840738 10 6 0 4.140705 0.040554 0.789142 11 6 0 4.117768 -1.872647 -0.303094 12 7 0 3.350786 -0.890073 0.158403 13 1 0 2.324039 -0.843149 0.054058 14 1 0 0.220801 5.205135 0.911007 15 1 0 0.121932 4.774687 -1.528889 16 1 0 0.204193 3.298653 2.491920 17 6 0 0.168018 4.190672 0.538990 18 1 0 0.010903 2.462456 -2.371162 19 6 0 0.110499 3.948919 -0.829804 20 1 0 0.087121 0.994319 1.654409 21 6 0 0.160917 3.119678 1.425632 22 6 0 0.046778 2.643881 -1.303800 23 6 0 0.093587 1.814004 0.948834 24 6 0 0.034217 1.563127 -0.421001 25 6 0 -3.457577 -0.820501 0.053358 26 6 0 -4.226095 -1.098766 -1.075510 27 6 0 -5.546533 -1.516153 -0.915638 28 6 0 -6.104229 -1.656601 0.347599 29 6 0 -5.326375 -1.373348 1.469284 30 6 0 -4.011725 -0.957756 1.328251 31 1 0 -3.816160 -0.994902 -2.068424 32 1 0 -6.137797 -1.730920 -1.796191 33 1 0 -7.129624 -1.980598 0.460508 34 1 0 -5.746531 -1.475882 2.461176 35 1 0 -3.401994 -0.732896 2.192967 36 8 0 -2.158148 -0.402651 0.009397 37 6 0 -1.510143 -0.278922 -1.253015 38 1 0 -2.012095 0.462125 -1.877671 39 1 0 -1.508857 -1.241846 -1.769054 40 6 0 -0.073062 0.157615 -0.987051 41 1 0 0.440089 0.133513 -1.948105 42 8 0 0.587031 -0.825678 -0.176994 43 1 0 0.023958 -1.040052 0.578233 Lowest vibrational frequency (1/cm): -7.2638 Solvent BMIMPF6 reopt geom: 1 1 0 6.200832 -3.326135 -0.793349 2 1 0 7.016737 -2.730217 0.667228 3 1 0 7.232642 -1.883810 -0.881649 4 1 0 6.330174 0.038033 1.041097 5 6 0 6.533588 -2.440161 -0.262426 6 1 0 3.722014 0.960091 1.182703 7 6 0 5.409262 -0.388396 0.688603 8 7 0 5.373921 -1.602357 0.032960 9 1 0 3.777639 -2.758300 -0.803560 10 6 0 4.130923 0.062693 0.757427 11 6 0 4.111741 -1.877876 -0.285440 12 7 0 3.343532 -0.882098 0.144497 13 1 0 2.317550 -0.837272 0.032510 14 1 0 0.262935 5.188074 0.929300 15 1 0 0.064659 4.780623 -1.508639 16 1 0 0.324926 3.266169 2.490332 17 6 0 0.200037 4.176928 0.549878 18 1 0 -0.069394 2.475881 -2.368360 19 6 0 0.086550 3.948056 -0.817905 20 1 0 0.187335 0.968563 1.635097 21 6 0 0.236675 3.097374 1.425162 22 6 0 0.009964 2.647508 -1.301750 23 6 0 0.157075 1.795649 0.938656 24 6 0 0.040344 1.558066 -0.429759 25 6 0 -3.465062 -0.809636 0.046328 26 6 0 -4.236251 -1.091836 -1.079937 27 6 0 -5.553684 -1.516851 -0.915355 28 6 0 -6.106167 -1.660637 0.349927 29 6 0 -5.325885 -1.373045 1.468925 30 6 0 -4.014024 -0.950079 1.323253 31 1 0 -3.830456 -0.985411 -2.074274 32 1 0 -6.146752 -1.735001 -1.793867 33 1 0 -7.129187 -1.990828 0.466429 34 1 0 -5.741844 -1.478271 2.462302 35 1 0 -3.402057 -0.722538 2.185699 36 8 0 -2.168185 -0.385182 -0.001827 37 6 0 -1.522562 -0.265929 -1.266604 38 1 0 -2.021202 0.479453 -1.888657 39 1 0 -1.530805 -1.228426 -1.782899 40 6 0 -0.080857 0.157320 -1.005744 41 1 0 0.425395 0.136749 -1.970616 42 8 0 0.576823 -0.836160 -0.208334 43 1 0 0.021250 -1.047331 0.553227 Lowest vibrational frequency (1/cm): -3.0636 Solvent BMIMPF6GIL reopt geom: 1 1 0 6.285820 -2.726015 -1.443031 2 1 0 7.097690 -2.683319 0.135677 3 1 0 7.242669 -1.303275 -0.976688 4 1 0 6.274611 -0.346107 1.563976 5 6 0 6.584028 -2.089472 -0.616099 6 1 0 3.629462 0.340610 2.015471 7 6 0 5.372676 -0.634114 1.055939 8 7 0 5.389268 -1.489519 -0.026895 9 1 0 3.844325 -2.284695 -1.276769 10 6 0 4.076032 -0.299076 1.277203 11 6 0 4.139867 -1.667687 -0.447969 12 7 0 3.329828 -0.955249 0.328250 13 1 0 2.303619 -0.907647 0.223474 14 1 0 0.299344 5.207367 0.611521 15 1 0 0.300182 4.600202 -1.792489 16 1 0 0.153452 3.423589 2.324369 17 6 0 0.232144 4.169932 0.312070 18 1 0 0.156455 2.236018 -2.468920 19 6 0 0.230543 3.829066 -1.036596 20 1 0 0.004057 1.068760 1.652612 21 6 0 0.151701 3.167906 1.272899 22 6 0 0.148273 2.494499 -1.417019 23 6 0 0.065475 1.833006 0.889673 24 6 0 0.060092 1.482855 -0.459713 25 6 0 -3.491605 -0.796205 0.103807 26 6 0 -4.230913 -1.166436 -1.018543 27 6 0 -5.560897 -1.553844 -0.862241 28 6 0 -6.157257 -1.575014 0.391017 29 6 0 -5.408461 -1.201570 1.506153 30 6 0 -4.084729 -0.814267 1.368633 31 1 0 -3.791484 -1.154920 -2.004115 32 1 0 -6.129163 -1.839094 -1.737982 33 1 0 -7.189912 -1.876268 0.501167 34 1 0 -5.858532 -1.211184 2.490161 35 1 0 -3.497281 -0.521550 2.228479 36 8 0 -2.186575 -0.396861 0.062015 37 6 0 -1.503198 -0.389834 -1.188450 38 1 0 -1.977239 0.302892 -1.885921 39 1 0 -1.505227 -1.392824 -1.621305 40 6 0 -0.064962 0.042166 -0.924741 41 1 0 0.463791 -0.060396 -1.872078 42 8 0 0.563132 -0.892039 -0.034830 43 1 0 -0.010950 -1.036939 0.728418 Lowest vibrational frequency (1/cm): -25.9196 Solvent PCMwater Gibbs free energy, B3LYP/PCMwater geom -958.1282910 Solvent Air Gibbs free energy, B3LYP/PCMwater geom -958.3214854 Solvent DCE Gibbs free energy, B3LYP/PCMwater geom -958.4165729 Solvent DCE Gibbs free energy, Reoptimized geom -958.4172230 Solvent HMIMPF6PGP Gibbs free energy, B3LYP/PCMwater geom -958.4069116 Solvent HMIMPF6PGP Gibbs free energy, Reoptimized geom -958.4075490 Solvent BMIMPF6 Gibbs free energy, B3LYP/PCMwater geom -958.4075328 Solvent BMIMPF6 Gibbs free energy, Reoptimized geom -958.4086990 Solvent BMIMPF6GIL Gibbs free energy, B3LYP/PCMwater geom 0.3053527 Solvent BMIMPF6GIL Gibbs free energy, Reoptimized geom -958.4086280 Solvent Water Gibbs free energy, B3LYP/PCMwater geom -958.4022827 ++++++++++++++++++++++++ Molecule 4ap Charge 1 B3LYP/6-31+G(d,p)/PCMWater energy -538.2032751 B3LYP/6-31+G(d,p)/PCMWater coordinates: 1 1 0 -3.699440 -1.062888 -0.729355 2 1 0 -5.220152 -1.186603 -0.449995 3 8 0 -4.546562 -0.580361 -0.784661 4 6 0 1.071981 0.332519 0.371386 5 6 0 1.597474 0.924086 -0.771169 6 6 0 2.844917 0.473811 -1.212982 7 6 0 3.525999 -0.526967 -0.512957 8 6 0 2.970552 -1.083247 0.644283 9 6 0 1.727092 -0.646841 1.106614 10 1 0 1.083377 1.724632 -1.291554 11 1 0 3.285085 0.920106 -2.098324 12 1 0 4.495705 -0.865006 -0.863323 13 1 0 3.502286 -1.854275 1.191563 14 1 0 1.271268 -1.057085 2.000625 15 8 0 -0.187478 0.744387 0.907583 16 6 0 -1.186017 1.030315 0.176299 17 1 0 -1.074275 0.974213 -0.905013 18 6 0 -2.417699 1.509075 0.791023 19 1 0 -2.561532 2.547715 0.455813 20 1 0 -3.266204 0.944801 0.378128 21 1 0 -1.671920 -2.075662 0.199060 22 1 0 -2.385187 1.461167 1.878946 23 8 0 -1.856611 -1.436693 -0.505460 24 1 0 -1.423055 -1.793568 -1.294909 Solvent Air reopt geom: 1 1 0 -3.338067 -3.480143 -1.920344 2 8 0 -3.658577 -2.640669 -1.576100 3 1 0 -1.900276 1.794201 2.774400 4 1 0 -4.617355 -2.676833 -1.649335 5 1 0 -2.983002 0.588035 1.999240 6 1 0 -2.840634 2.166630 1.288337 7 6 0 -2.271127 1.404322 1.831676 8 1 0 -1.447388 0.496135 -0.026043 9 6 0 -1.209192 0.913680 0.958690 10 8 0 -0.016417 0.975941 1.355474 11 1 0 2.310429 1.358170 2.233935 12 1 0 4.455147 0.683262 1.158409 13 1 0 4.412749 -0.505390 -1.013206 14 1 0 2.257753 -1.021460 -2.104314 15 1 0 0.131327 -0.361174 -1.058309 16 6 0 2.325307 0.840134 1.286232 17 6 0 3.514103 0.459079 0.677552 18 6 0 3.487198 -0.207723 -0.541529 19 6 0 2.272504 -0.498588 -1.158796 20 6 0 1.068703 -0.127670 -0.573276 21 6 0 1.141061 0.537925 0.638720 22 8 0 -2.180888 -0.293332 -1.676828 23 1 0 -2.322380 0.127400 -2.529565 24 1 0 -2.711376 -1.114302 -1.693398 Lowest vibrational frequency (1/cm): -1.4116 Solvent DCE reopt geom: 1 1 0 -1.501402 -1.966511 -1.135613 2 8 0 -1.927393 -1.533723 -0.382958 3 1 0 -2.365160 1.471945 1.850110 4 1 0 -1.797165 -2.137943 0.360744 5 1 0 -3.235347 1.010666 0.330309 6 1 0 -2.468894 2.570611 0.436084 7 6 0 -2.373959 1.525950 0.765812 8 1 0 -1.049740 0.952214 -0.914529 9 6 0 -1.156367 1.023939 0.164124 10 8 0 -0.168770 0.730976 0.894390 11 1 0 1.276260 -1.122070 1.926950 12 1 0 3.507252 -1.873190 1.112409 13 1 0 4.519458 -0.796261 -0.873259 14 1 0 3.323385 1.026663 -2.042403 15 1 0 1.101844 1.776396 -1.231503 16 6 0 1.736328 -0.675294 1.057306 17 6 0 2.980745 -1.084336 0.593875 18 6 0 3.546805 -0.478705 -0.524169 19 6 0 2.874227 0.543382 -1.186198 20 6 0 1.625207 0.965873 -0.743908 21 6 0 1.091705 0.327408 0.359234 22 8 0 -4.589500 -0.578891 -0.833846 23 1 0 -5.302508 -1.184092 -0.601480 24 1 0 -3.767407 -1.077376 -0.699859 Lowest vibrational frequency (1/cm): -17.5702 Solvent HMIMPF6PGP reopt geom: 1 1 0 -1.443026 -2.056761 -0.931114 2 8 0 -1.916107 -1.563816 -0.248902 3 1 0 -2.336892 1.492105 1.927705 4 1 0 -1.897289 -2.131639 0.531861 5 1 0 -3.244499 1.037618 0.426157 6 1 0 -2.455537 2.587000 0.513416 7 6 0 -2.369149 1.541512 0.843681 8 1 0 -1.093204 0.929619 -0.861455 9 6 0 -1.169490 1.024306 0.218286 10 8 0 -0.161894 0.747944 0.926256 11 1 0 1.312362 -1.087369 1.948907 12 1 0 3.517550 -1.855579 1.081371 13 1 0 4.469359 -0.816362 -0.953540 14 1 0 3.241516 0.989822 -2.115486 15 1 0 1.049824 1.761085 -1.246139 16 6 0 1.746990 -0.656248 1.058825 17 6 0 2.976326 -1.075086 0.565335 18 6 0 3.508545 -0.490664 -0.580123 19 6 0 2.817868 0.521524 -1.238224 20 6 0 1.583896 0.954095 -0.764867 21 6 0 1.082272 0.335242 0.363856 22 8 0 -4.476477 -0.536985 -0.965252 23 1 0 -5.184684 -1.182258 -1.062691 24 1 0 -3.678657 -1.051470 -0.756242 Lowest vibrational frequency (1/cm): -0.0007 Solvent BMIMPF6GIL reopt geom: 1 1 0 -1.408362 -2.067768 -0.325245 2 8 0 -2.021734 -1.450615 0.094518 3 1 0 -2.264442 1.522186 2.056609 4 1 0 -2.236151 -1.848414 0.948621 5 1 0 -3.250936 1.096301 0.598916 6 1 0 -2.380133 2.608067 0.642675 7 6 0 -2.338851 1.559783 0.973913 8 1 0 -1.168545 0.829188 -0.762912 9 6 0 -1.181613 0.989108 0.310972 10 8 0 -0.125694 0.780640 0.972813 11 1 0 1.370845 -1.073429 1.935360 12 1 0 3.520193 -1.878208 0.967366 13 1 0 4.387939 -0.863523 -1.117157 14 1 0 3.133228 0.956928 -2.227095 15 1 0 0.998121 1.767046 -1.256461 16 6 0 1.768624 -0.652401 1.023466 17 6 0 2.966732 -1.091667 0.473879 18 6 0 3.451903 -0.520492 -0.698915 19 6 0 2.745834 0.499729 -1.327444 20 6 0 1.542641 0.953817 -0.797316 21 6 0 1.085648 0.345951 0.356487 22 8 0 -4.302783 -0.633751 -1.442852 23 1 0 -4.839137 -1.364692 -1.767957 24 1 0 -3.573723 -1.046153 -0.950621 Lowest vibrational frequency (1/cm): -53.6063 Solvent Water reopt geom: 1 1 0 -1.350025 -1.571844 -0.105987 2 8 0 -2.121428 -1.011481 0.051180 3 1 0 -2.235980 1.591978 2.116169 4 1 0 -2.401936 -1.220922 0.951844 5 1 0 -3.193119 1.522735 0.584842 6 1 0 -2.113705 2.871791 0.884200 7 6 0 -2.247981 1.793390 1.049019 8 1 0 -1.110295 1.102025 -0.728648 9 6 0 -1.140528 1.156122 0.353580 10 8 0 -0.104468 0.835725 1.012814 11 1 0 1.227947 -1.203492 1.839991 12 1 0 3.310667 -2.109219 0.814741 13 1 0 4.264936 -1.026471 -1.196512 14 1 0 3.159511 0.957945 -2.178345 15 1 0 1.091262 1.864263 -1.148122 16 6 0 1.662852 -0.752583 0.960110 17 6 0 2.824196 -1.248084 0.378838 18 6 0 3.358707 -0.638868 -0.752725 19 6 0 2.737163 0.474123 -1.309025 20 6 0 1.573490 0.985351 -0.744606 21 6 0 1.064711 0.343450 0.368335 22 8 0 -4.197596 -1.546044 -1.824748 23 1 0 -4.680271 -2.328343 -1.537601 24 1 0 -3.498506 -1.423915 -1.157725 Lowest vibrational frequency (1/cm): -25.7529 Solvent PCMwater Gibbs free energy, B3LYP/PCMwater geom -538.0496710 Solvent Air Gibbs free energy, B3LYP/PCMwater geom -538.1330323 Solvent Air Gibbs free energy, Reoptimized geom -538.1466750 Solvent DCE Gibbs free energy, B3LYP/PCMwater geom -538.2231183 Solvent DCE Gibbs free energy, Reoptimized geom -538.2241930 Solvent HMIMPF6PGP Gibbs free energy, B3LYP/PCMwater geom -538.2205709 Solvent HMIMPF6PGP Gibbs free energy, Reoptimized geom -538.2223580 Solvent BMIMPF6 Gibbs free energy, B3LYP/PCMwater geom -538.2227486 Solvent BMIMPF6GIL Gibbs free energy, B3LYP/PCMwater geom -538.2238475 Solvent BMIMPF6GIL Gibbs free energy, Reoptimized geom -538.2241800 Solvent Water Gibbs free energy, B3LYP/PCMwater geom -538.2279291 Solvent Water Gibbs free energy, Reoptimized geom -538.2299100 ++++++++++++++++++++++++ Molecule 3e Charge 0 B3LYP/6-31+G(d,p)/PCMWater energy -1187.7118059 B3LYP/6-31+G(d,p)/PCMWater coordinates: 1 1 0 2.006463 -2.196763 1.338490 2 17 0 -5.085891 -2.358396 -0.924824 3 1 0 5.265155 2.050750 0.576992 4 1 0 5.293041 2.037918 -1.201257 5 1 0 6.588155 1.228202 -0.280598 6 1 0 5.431821 -0.738191 -2.082417 7 1 0 3.625700 -2.672832 -1.263793 8 6 0 5.520877 1.459795 -0.302760 9 6 0 4.780919 -0.784896 -1.222773 10 6 0 3.879472 -1.731319 -0.797929 11 7 0 4.737697 0.226992 -0.285059 12 7 0 3.286684 -1.319804 0.378457 13 6 0 3.827008 -0.140679 0.654493 14 1 0 3.595864 0.477612 1.510568 15 1 0 0.478322 -2.486564 1.481851 16 8 0 1.337124 -2.688087 1.880394 17 1 0 -2.161112 -3.061505 1.108967 18 1 0 -1.456353 -2.715714 -0.586738 19 6 0 -1.834149 -2.347408 0.361952 20 1 0 -2.196729 -0.649529 1.608765 21 1 0 -3.892967 -2.222536 -0.400498 22 6 0 -1.837293 -1.039263 0.659489 23 8 0 -1.343408 -0.113618 -0.209066 24 1 0 0.275698 1.777734 -0.810756 25 1 0 -0.163754 4.224326 -0.607951 26 1 0 -2.340953 5.026114 0.301757 27 1 0 -4.073795 3.373645 0.981557 28 1 0 -3.649848 0.947110 0.745906 29 6 0 -0.668375 2.144300 -0.421129 30 6 0 -0.924068 3.511532 -0.303272 31 6 0 -2.146503 3.962238 0.209190 32 6 0 -3.117701 3.034416 0.594402 33 6 0 -2.879891 1.660609 0.473121 34 6 0 -1.647789 1.230055 -0.025324 Solvent DCE reopt geom: 1 6 0 -1.795478 1.247980 -0.078739 2 6 0 -2.981708 1.669339 0.512582 3 6 0 -3.239132 3.034054 0.610096 4 6 0 -2.334087 3.964734 0.113301 5 6 0 -1.158017 3.524396 -0.488778 6 6 0 -0.883107 2.166967 -0.586691 7 1 0 -3.703368 0.951740 0.876296 8 1 0 -4.161591 3.364910 1.068501 9 1 0 -2.544807 5.022739 0.188551 10 1 0 -0.448124 4.239650 -0.882400 11 1 0 0.027405 1.809977 -1.047868 12 8 0 -1.479323 -0.086106 -0.249635 13 6 0 -1.891951 -1.000798 0.664068 14 1 0 -4.030637 -2.153018 -0.147199 15 1 0 -2.166716 -0.604846 1.634529 16 6 0 -1.906151 -2.303817 0.386631 17 1 0 -1.616510 -2.684419 -0.583584 18 1 0 -2.162251 -3.004616 1.167391 19 8 0 1.370480 -2.764556 1.652085 20 1 0 0.539066 -2.456570 1.274495 21 1 0 3.840477 0.309120 1.611495 22 6 0 4.033585 -0.233117 0.701152 23 7 0 3.444239 -1.348797 0.316506 24 7 0 4.948466 0.183060 -0.203873 25 6 0 4.007296 -1.667534 -0.896432 26 6 0 4.941845 -0.727968 -1.232830 27 6 0 5.783530 1.370856 -0.112744 28 1 0 3.710916 -2.543733 -1.448058 29 1 0 5.587857 -0.624348 -2.086653 30 1 0 6.836106 1.092894 -0.113614 31 1 0 5.586196 2.034354 -0.952934 32 1 0 5.554322 1.892118 0.812802 33 17 0 -5.273222 -2.303552 -0.517017 34 1 0 2.073814 -2.264853 1.178772 Lowest vibrational frequency (1/cm): -1.8235 Solvent HMIMPF6PGP reopt geom: 1 6 0 -1.897667 1.338328 -0.080638 2 6 0 -3.132804 1.636705 0.483792 3 6 0 -3.495183 2.970820 0.646699 4 6 0 -2.644751 3.992082 0.240313 5 6 0 -1.417940 3.674451 -0.336783 6 6 0 -1.038608 2.348853 -0.498813 7 1 0 -3.811423 0.848503 0.776796 8 1 0 -4.455839 3.206025 1.085213 9 1 0 -2.936052 5.025779 0.366521 10 1 0 -0.749605 4.461355 -0.660042 11 1 0 -0.087391 2.086592 -0.941002 12 8 0 -1.475003 0.041961 -0.310589 13 6 0 -1.856804 -0.952514 0.531567 14 1 0 -3.857208 -2.274464 -0.390113 15 1 0 -2.211235 -0.633856 1.504514 16 6 0 -1.749258 -2.234448 0.186870 17 1 0 -1.379633 -2.535646 -0.784013 18 1 0 -1.982684 -2.996541 0.915510 19 8 0 1.322936 -2.289993 2.018630 20 1 0 0.522212 -2.141626 1.502807 21 1 0 4.193874 0.399330 1.642739 22 6 0 4.233112 -0.208704 0.754587 23 7 0 3.463187 -1.245264 0.485227 24 7 0 5.118002 0.025712 -0.240887 25 6 0 3.872926 -1.701846 -0.745327 26 6 0 4.897341 -0.924792 -1.208998 27 6 0 6.111114 1.087501 -0.288304 28 1 0 3.412123 -2.552868 -1.217663 29 1 0 5.476621 -0.958089 -2.114770 30 1 0 7.108085 0.665192 -0.400503 31 1 0 5.908451 1.757458 -1.122248 32 1 0 6.067697 1.651488 0.639229 33 17 0 -5.075290 -2.543041 -0.775520 34 1 0 2.056117 -1.918200 1.475410 Lowest vibrational frequency (1/cm): -6.7713 Solvent BMIMPF6 reopt geom: 1 6 0 -1.661897 1.149202 -0.087540 2 6 0 -2.795379 1.629165 0.559152 3 6 0 -2.986895 3.004984 0.651179 4 6 0 -2.069497 3.888595 0.095271 5 6 0 -0.947083 3.389522 -0.560915 6 6 0 -0.737563 2.020407 -0.654157 7 1 0 -3.527934 0.948819 0.969226 8 1 0 -3.868598 3.381573 1.152365 9 1 0 -2.229614 4.955642 0.166341 10 1 0 -0.228386 4.067995 -1.000777 11 1 0 0.130414 1.617006 -1.157139 12 8 0 -1.410691 -0.199642 -0.258665 13 6 0 -1.857196 -1.095469 0.659605 14 1 0 -4.025225 -2.087118 -0.182555 15 1 0 -2.101524 -0.689187 1.633486 16 6 0 -1.934551 -2.395000 0.378463 17 1 0 -1.670664 -2.784742 -0.595402 18 1 0 -2.217629 -3.085972 1.158477 19 8 0 1.311839 -2.748904 1.696800 20 1 0 0.461332 -2.516309 1.306351 21 1 0 3.651466 0.394672 1.624639 22 6 0 3.858712 -0.141948 0.714047 23 7 0 3.292588 -1.269460 0.327890 24 7 0 4.767033 0.292753 -0.188087 25 6 0 3.865515 -1.576081 -0.884133 26 6 0 4.781118 -0.617649 -1.217704 27 6 0 5.580142 1.495215 -0.092426 28 1 0 3.588217 -2.457844 -1.436692 29 1 0 5.427094 -0.500235 -2.069775 30 1 0 6.637436 1.236047 -0.089001 31 1 0 5.375132 2.155790 -0.933018 32 1 0 5.337664 2.011883 0.832241 33 17 0 -5.267676 -2.147271 -0.579994 34 1 0 1.981721 -2.220193 1.202652 Lowest vibrational frequency (1/cm): Solvent BMIMPF6GIL reopt geom: 1 6 0 -1.679734 1.159329 -0.089007 2 6 0 -2.818286 1.631219 0.554951 3 6 0 -3.019301 3.005623 0.648020 4 6 0 -2.106238 3.896031 0.095760 5 6 0 -0.978645 3.405150 -0.557737 6 6 0 -0.759713 2.037546 -0.652019 7 1 0 -3.547527 0.945576 0.962207 8 1 0 -3.904959 3.375757 1.147127 9 1 0 -2.273646 4.961945 0.167619 10 1 0 -0.263143 4.088892 -0.994724 11 1 0 0.112576 1.641001 -1.153009 12 8 0 -1.419409 -0.187409 -0.260636 13 6 0 -1.861176 -1.086287 0.656679 14 1 0 -4.028187 -2.091644 -0.184773 15 1 0 -2.107761 -0.682149 1.630975 16 6 0 -1.931899 -2.386067 0.374920 17 1 0 -1.666159 -2.774401 -0.599039 18 1 0 -2.211467 -3.078701 1.154802 19 8 0 1.319584 -2.743296 1.705097 20 1 0 0.473079 -2.509837 1.306600 21 1 0 3.682562 0.390327 1.627583 22 6 0 3.885121 -0.149054 0.717556 23 7 0 3.313961 -1.275223 0.335005 24 7 0 4.792604 0.280622 -0.187932 25 6 0 3.882395 -1.586232 -0.877916 26 6 0 4.800667 -0.631758 -1.215786 27 6 0 5.610227 1.480429 -0.097095 28 1 0 3.600478 -2.468061 -1.428113 29 1 0 5.444742 -0.518290 -2.069858 30 1 0 6.666655 1.217578 -0.096305 31 1 0 5.404933 2.140060 -0.938403 32 1 0 5.372416 1.999805 0.827309 33 17 0 -5.270049 -2.161427 -0.582163 34 1 0 1.994719 -2.220810 1.212512 Lowest vibrational frequency (1/cm): Solvent Water reopt geom: 1 6 0 -1.932459 1.301929 -0.097888 2 6 0 -3.106838 1.668947 0.548451 3 6 0 -3.401639 3.022308 0.689036 4 6 0 -2.545542 3.992283 0.180199 5 6 0 -1.381074 3.603884 -0.477222 6 6 0 -1.068721 2.258155 -0.618765 7 1 0 -3.789521 0.919991 0.923005 8 1 0 -4.313956 3.313146 1.192130 9 1 0 -2.784168 5.040945 0.290988 10 1 0 -0.708912 4.349852 -0.879207 11 1 0 -0.166118 1.941696 -1.122530 12 8 0 -1.579923 -0.025895 -0.312637 13 6 0 -1.910999 -0.966190 0.618448 14 1 0 -3.953240 -2.255545 -0.146328 15 1 0 -2.190050 -0.583248 1.591756 16 6 0 -1.846775 -2.267031 0.340990 17 1 0 -1.552885 -2.629897 -0.634505 18 1 0 -2.044659 -2.980644 1.126608 19 8 0 1.301578 -2.341825 1.730039 20 1 0 0.472364 -2.173740 1.265697 21 1 0 3.846432 0.408299 1.462462 22 6 0 4.076806 -0.199848 0.604020 23 7 0 3.411802 -1.273979 0.215468 24 7 0 5.116369 0.068554 -0.216212 25 6 0 4.061674 -1.717653 -0.916065 26 6 0 5.117254 -0.897665 -1.195126 27 6 0 6.065811 1.164976 -0.088841 28 1 0 3.733641 -2.590909 -1.453536 29 1 0 5.853568 -0.908639 -1.979087 30 1 0 7.073358 0.775058 0.040189 31 1 0 6.034882 1.792958 -0.976785 32 1 0 5.799750 1.760894 0.779319 33 17 0 -5.187438 -2.503377 -0.497719 34 1 0 2.009048 -1.961546 1.153857 Lowest vibrational frequency (1/cm): -18.4767 Solvent PCMwater Gibbs free energy, B3LYP/PCMwater geom -1187.5037600 Solvent Air Gibbs free energy, B3LYP/PCMwater geom -1187.7268788 Solvent DCE Gibbs free energy, B3LYP/PCMwater geom -1187.7632476 Solvent DCE Gibbs free energy, Reoptimized geom -1187.7624220 Solvent HMIMPF6PGP Gibbs free energy, B3LYP/PCMwater geom -1187.7556792 Solvent HMIMPF6PGP Gibbs free energy, Reoptimized geom -1187.7535990 Solvent BMIMPF6 Gibbs free energy, B3LYP/PCMwater geom -1187.7549305 Solvent BMIMPF6 Gibbs free energy, Reoptimized geom 0.0000000 Solvent BMIMPF6GIL Gibbs free energy, B3LYP/PCMwater geom -1187.7575599 Solvent BMIMPF6GIL Gibbs free energy, Reoptimized geom 0.0000000 Solvent Water Gibbs free energy, B3LYP/PCMwater geom -1187.7500242 Solvent Water Gibbs free energy, Reoptimized geom -1187.7479440 ++++++++++++++++++++++++ Molecule 11cp Charge 1 B3LYP/6-31+G(d,p)/PCMWater energy -692.8055197 B3LYP/6-31+G(d,p)/PCMWater coordinates: 1 1 0 1.063691 3.374925 2.151579 2 1 0 1.603708 4.127304 0.926697 3 8 0 0.876330 3.561756 1.221110 4 1 0 -1.655700 2.141117 -1.024206 5 6 0 -1.350391 1.160394 -0.661195 6 1 0 0.459760 1.870865 0.014749 7 1 0 0.459634 1.301623 -1.649606 8 6 0 0.107354 1.038441 -0.635142 9 8 0 0.592899 -0.211123 -0.213968 10 1 0 1.605281 -2.399539 0.572321 11 1 0 4.023650 -2.954764 0.736241 12 1 0 5.739953 -1.262442 0.089138 13 1 0 5.006406 0.976339 -0.715642 14 1 0 2.619884 1.533029 -0.876639 15 6 0 2.361211 -1.672230 0.294300 16 6 0 3.719057 -1.974261 0.382563 17 6 0 4.683193 -1.024890 0.019727 18 6 0 4.270922 0.229610 -0.431569 19 6 0 2.909981 0.550287 -0.525576 20 6 0 1.960967 -0.409210 -0.160188 21 6 0 -2.377392 0.292023 -0.300954 22 6 0 -2.168974 -1.038865 0.194666 23 6 0 -3.721000 0.778273 -0.449175 24 6 0 -3.257233 -1.825504 0.518602 25 1 0 -1.160242 -1.408830 0.308305 26 6 0 -4.795281 -0.022928 -0.118641 27 1 0 -3.878481 1.783735 -0.825660 28 6 0 -4.561667 -1.322328 0.363989 29 1 0 -3.108905 -2.831998 0.893222 30 1 0 -5.809690 0.342679 -0.229524 31 1 0 -5.407257 -1.951985 0.623454 Solvent Air reopt geom: 1 1 0 -5.244038 -1.552474 0.208380 2 1 0 -5.338313 0.914341 0.179984 3 1 0 -3.091358 -2.749577 0.152860 4 6 0 -4.323082 -0.985261 0.170881 5 1 0 -3.225714 2.216568 0.094081 6 6 0 -4.382015 0.412656 0.154976 7 1 0 -0.971416 -1.473129 0.066951 8 6 0 -3.101349 -1.669403 0.139446 9 6 0 -3.215016 1.134516 0.107448 10 6 0 -1.921602 -0.967553 0.091737 11 6 0 -1.949678 0.462687 0.074525 12 6 0 2.275473 -0.762262 -0.046966 13 6 0 3.320190 0.151458 -0.088392 14 6 0 4.630173 -0.325186 -0.124478 15 6 0 4.891004 -1.686627 -0.119331 16 6 0 3.830184 -2.587028 -0.077581 17 6 0 2.521777 -2.130353 -0.041320 18 1 0 3.151482 1.217572 -0.093547 19 1 0 5.445328 0.384133 -0.156723 20 1 0 5.909479 -2.045815 -0.147513 21 1 0 4.020756 -3.651100 -0.073196 22 1 0 1.691540 -2.821482 -0.008861 23 8 0 0.930542 -0.401543 -0.008460 24 6 0 0.607439 0.946035 -0.014382 25 1 0 1.004514 1.468928 -0.904061 26 1 0 1.059809 1.490004 0.835405 27 6 0 -0.820831 1.264146 0.027681 28 1 0 -0.998686 2.338264 0.020061 29 8 0 -1.928426 4.330251 0.027699 30 1 0 -2.007829 4.905710 -0.740127 31 1 0 -1.958669 4.923025 0.785802 Lowest vibrational frequency (1/cm): Solvent DCE reopt geom: 1 1 0 -5.413603 -1.914945 0.603503 2 1 0 -5.771714 0.370457 -0.258805 3 1 0 -3.143213 -2.825341 0.898733 4 6 0 -4.558980 -1.301184 0.351178 5 1 0 -3.814503 1.774967 -0.837246 6 6 0 -4.767315 -0.007682 -0.136655 7 1 0 -1.176971 -1.444675 0.333388 8 6 0 -3.270425 -1.821296 0.520795 9 6 0 -3.682898 0.771291 -0.456721 10 6 0 -2.173105 -1.056750 0.207400 11 6 0 -2.354840 0.268747 -0.292125 12 6 0 1.980461 -0.446146 -0.142249 13 6 0 2.919711 0.501612 -0.537930 14 6 0 4.274167 0.174275 -0.490170 15 6 0 4.692447 -1.075121 -0.053904 16 6 0 3.740183 -2.012050 0.342612 17 6 0 2.388964 -1.703803 0.300249 18 1 0 2.624136 1.482352 -0.877412 19 1 0 5.001298 0.912962 -0.800309 20 1 0 5.745366 -1.318823 -0.021811 21 1 0 4.049991 -2.990248 0.685634 22 1 0 1.643560 -2.425224 0.605324 23 8 0 0.619345 -0.238469 -0.152671 24 6 0 0.130580 0.990684 -0.609916 25 1 0 0.474673 1.221331 -1.632209 26 1 0 0.491197 1.840867 -0.000212 27 6 0 -1.319418 1.121357 -0.640157 28 1 0 -1.611388 2.100319 -1.007515 29 8 0 0.773126 3.744053 1.302999 30 1 0 1.370638 4.457784 1.048397 31 1 0 0.950200 3.600201 2.240783 Lowest vibrational frequency (1/cm): 0.0001 Solvent HMIMPF6PGP reopt geom: 1 1 0 -5.413048 -1.918193 0.594928 2 1 0 -5.773086 0.366346 -0.268992 3 1 0 -3.141468 -2.821089 0.903049 4 6 0 -4.558953 -1.301854 0.347214 5 1 0 -3.817869 1.777058 -0.835379 6 6 0 -4.768320 -0.009096 -0.141672 7 1 0 -1.176651 -1.435066 0.346613 8 6 0 -3.269938 -1.817781 0.523603 9 6 0 -3.684655 0.773582 -0.454889 10 6 0 -2.173292 -1.050130 0.215391 11 6 0 -2.356314 0.274391 -0.285711 12 6 0 1.977045 -0.444142 -0.141881 13 6 0 2.918791 0.514293 -0.503917 14 6 0 4.273188 0.189431 -0.444246 15 6 0 4.688842 -1.068239 -0.030306 16 6 0 3.733991 -2.016510 0.330821 17 6 0 2.382798 -1.710642 0.276710 18 1 0 2.625122 1.501395 -0.826026 19 1 0 5.002694 0.936635 -0.727043 20 1 0 5.741909 -1.309642 0.011403 21 1 0 4.041825 -3.001492 0.655635 22 1 0 1.634796 -2.440504 0.554046 23 8 0 0.615360 -0.239613 -0.163398 24 6 0 0.127773 0.995982 -0.604943 25 1 0 0.474202 1.237727 -1.623979 26 1 0 0.487908 1.839053 0.015795 27 6 0 -1.321023 1.128398 -0.632158 28 1 0 -1.613317 2.108626 -0.995874 29 8 0 0.784611 3.696636 1.258532 30 1 0 1.324363 4.439050 0.962918 31 1 0 1.044382 3.556891 2.176734 Lowest vibrational frequency (1/cm): -5.9350 Solvent BMIMPF6 reopt geom: 1 1 0 -5.411478 -1.914090 0.611112 2 1 0 -5.774646 0.368719 -0.256236 3 1 0 -3.138774 -2.818264 0.907044 4 6 0 -4.558440 -1.299015 0.356823 5 1 0 -3.821576 1.776798 -0.836571 6 6 0 -4.769505 -0.007310 -0.133830 7 1 0 -1.176486 -1.435755 0.335226 8 6 0 -3.268785 -1.815631 0.526366 9 6 0 -3.686995 0.773982 -0.454962 10 6 0 -2.173357 -1.049534 0.209930 11 6 0 -2.358250 0.274282 -0.292088 12 6 0 1.975309 -0.439856 -0.150574 13 6 0 2.916162 0.517877 -0.517221 14 6 0 4.271138 0.197134 -0.448866 15 6 0 4.688470 -1.055689 -0.021711 16 6 0 3.734528 -2.003385 0.343712 17 6 0 2.382743 -1.701643 0.280974 18 1 0 2.620738 1.500777 -0.850359 19 1 0 4.999856 0.943632 -0.735555 20 1 0 5.742007 -1.293786 0.026852 21 1 0 4.043627 -2.984454 0.679002 22 1 0 1.635168 -2.430696 0.561699 23 8 0 0.613735 -0.239768 -0.180191 24 6 0 0.124323 0.996454 -0.619760 25 1 0 0.468721 1.239411 -1.638914 26 1 0 0.485415 1.838759 0.001514 27 6 0 -1.324241 1.128096 -0.643538 28 1 0 -1.617653 2.107635 -1.008064 29 8 0 0.794606 3.692556 1.246636 30 1 0 1.445312 4.364423 1.011982 31 1 0 0.949996 3.519846 2.182547 Lowest vibrational frequency (1/cm): -4.6542 Solvent BMIMPF6GIL reopt geom: 1 1 0 -5.414548 -1.919811 0.592456 2 1 0 -5.774687 0.365207 -0.270202 3 1 0 -3.142775 -2.822573 0.900229 4 6 0 -4.560522 -1.303218 0.345127 5 1 0 -3.819525 1.776328 -0.836105 6 6 0 -4.769895 -0.010271 -0.143057 7 1 0 -1.178305 -1.436287 0.344689 8 6 0 -3.271412 -1.819063 0.521317 9 6 0 -3.686230 0.772693 -0.456118 10 6 0 -2.174848 -1.051079 0.213540 11 6 0 -2.357948 0.273532 -0.287065 12 6 0 1.975793 -0.442793 -0.141209 13 6 0 2.917124 0.514240 -0.508689 14 6 0 4.271679 0.189763 -0.449644 15 6 0 4.688272 -1.066169 -0.030955 16 6 0 3.733969 -2.013058 0.335652 17 6 0 2.382599 -1.707573 0.282235 18 1 0 2.622559 1.499741 -0.834887 19 1 0 5.000600 0.935941 -0.736797 20 1 0 5.741481 -1.307264 0.010234 21 1 0 4.042379 -2.996647 0.664258 22 1 0 1.635037 -2.436304 0.563857 23 8 0 0.614652 -0.238780 -0.161824 24 6 0 0.126066 0.996422 -0.605134 25 1 0 0.472457 1.237167 -1.624262 26 1 0 0.485759 1.839876 0.015134 27 6 0 -1.322709 1.127865 -0.633228 28 1 0 -1.614861 2.107830 -0.997698 29 8 0 0.790696 3.699115 1.269248 30 1 0 1.340737 4.431414 0.967175 31 1 0 1.058072 3.555257 2.184701 Lowest vibrational frequency (1/cm): -70.8678 Solvent Water reopt geom: 1 1 0 -5.427698 -1.912241 0.615644 2 1 0 -5.761244 0.367690 -0.270661 3 1 0 -3.167168 -2.843862 0.918105 4 6 0 -4.567093 -1.310871 0.355094 5 1 0 -3.790445 1.744673 -0.864894 6 6 0 -4.761310 -0.020896 -0.146587 7 1 0 -1.187818 -1.493703 0.332897 8 6 0 -3.284124 -1.843482 0.527998 9 6 0 -3.669084 0.743255 -0.475843 10 6 0 -2.179236 -1.095238 0.203728 11 6 0 -2.346814 0.226147 -0.311371 12 6 0 1.984796 -0.541032 -0.182843 13 6 0 2.931536 0.411299 -0.548904 14 6 0 4.284090 0.078331 -0.488231 15 6 0 4.692796 -1.180993 -0.071145 16 6 0 3.732356 -2.123680 0.291490 17 6 0 2.382888 -1.809701 0.237408 18 1 0 2.642729 1.397650 -0.877202 19 1 0 5.017713 0.820418 -0.773156 20 1 0 5.744408 -1.427946 -0.028521 21 1 0 4.034397 -3.109660 0.618162 22 1 0 1.629562 -2.533485 0.515964 23 8 0 0.622479 -0.327206 -0.198372 24 6 0 0.145121 0.909391 -0.658287 25 1 0 0.481148 1.123421 -1.685845 26 1 0 0.529425 1.751781 -0.059740 27 6 0 -1.303597 1.062842 -0.671765 28 1 0 -1.582819 2.042528 -1.045845 29 8 0 0.725112 4.333145 1.555057 30 1 0 1.032891 5.220568 1.338490 31 1 0 1.226668 4.092364 2.342153 Lowest vibrational frequency (1/cm): -10.8033 Solvent PCMwater Gibbs free energy, B3LYP/PCMwater geom -692.6004130 Solvent Air Gibbs free energy, B3LYP/PCMwater geom -692.7226544 Solvent Air Gibbs free energy, Reoptimized geom 0.0000000 Solvent DCE Gibbs free energy, B3LYP/PCMwater geom -692.8098494 Solvent DCE Gibbs free energy, Reoptimized geom -692.8095690 Solvent HMIMPF6PGP Gibbs free energy, B3LYP/PCMwater geom -692.8040603 Solvent HMIMPF6PGP Gibbs free energy, Reoptimized geom -692.8035140 Solvent BMIMPF6 Gibbs free energy, B3LYP/PCMwater geom -692.8053256 Solvent BMIMPF6 Gibbs free energy, Reoptimized geom -692.8051150 Solvent BMIMPF6GIL Gibbs free energy, B3LYP/PCMwater geom -692.8071694 Solvent BMIMPF6GIL Gibbs free energy, Reoptimized geom -692.8054890 Solvent Water Gibbs free energy, B3LYP/PCMwater geom -692.8053306 Solvent Water Gibbs free energy, Reoptimized geom -692.8069090 ++++++++++++++++++++++++ Molecule t23d Charge 0 B3LYP/6-31+G(d,p)/PCMWater energy -998.5539654 B3LYP/6-31+G(d,p)/PCMWater coordinates: 1 1 0 -4.027748 -1.209098 0.489426 2 1 0 -2.717033 -1.745307 1.156089 3 8 0 -3.297426 -0.971360 1.113079 4 1 0 -2.656935 1.353303 0.931252 5 1 0 -2.513546 0.476280 -0.701594 6 6 0 -2.104370 0.690483 0.278674 7 1 0 -0.373240 0.600294 1.537152 8 1 0 -0.560913 1.737362 0.074090 9 6 0 -0.747431 0.526510 0.514904 10 8 0 -0.082764 -0.386449 -0.299808 11 1 0 1.081923 -2.438267 -1.230597 12 1 0 3.499469 -3.002853 -1.036375 13 1 0 5.039537 -1.480073 0.202472 14 1 0 4.141388 0.609552 1.215033 15 1 0 1.758442 1.192603 0.984089 16 6 0 1.765467 -1.782049 -0.701419 17 6 0 3.120784 -2.090218 -0.585742 18 6 0 3.985749 -1.236611 0.110532 19 6 0 3.480256 -0.066686 0.681120 20 6 0 2.123869 0.262615 0.565596 21 6 0 1.272012 -0.607256 -0.121422 22 17 0 0.074755 3.295175 -0.480060 23 8 0 -5.343127 -1.602693 -0.587773 24 1 0 -6.228365 -1.406508 -0.249710 25 1 0 -5.305291 -1.201978 -1.467746 Solvent HMIMPF6PGP reopt geom: 1 1 0 -5.380977 -1.124560 -1.406139 2 1 0 -6.172977 -1.506375 -0.147235 3 8 0 -5.303254 -1.579869 -0.558967 4 17 0 0.069356 3.306935 -0.496230 5 6 0 1.254581 -0.620866 -0.102934 6 6 0 2.098371 0.233949 0.599754 7 6 0 3.449522 -0.087460 0.708692 8 6 0 3.961474 -1.236728 0.120834 9 6 0 3.106553 -2.077237 -0.588656 10 6 0 1.757539 -1.775574 -0.701180 11 1 0 1.729221 1.148163 1.038052 12 1 0 4.103310 0.581056 1.253143 13 1 0 5.012869 -1.473840 0.208316 14 1 0 3.490357 -2.974614 -1.055761 15 1 0 1.083577 -2.422135 -1.246640 16 8 0 -0.092683 -0.408922 -0.277222 17 6 0 -0.758243 0.538514 0.499260 18 1 0 -0.539269 1.723217 0.056770 19 1 0 -0.412529 0.617567 1.527333 20 6 0 -2.112933 0.676519 0.245715 21 1 0 -2.500166 0.449508 -0.736523 22 1 0 -2.667053 1.365900 0.862814 23 8 0 -3.217812 -0.955208 1.080138 24 1 0 -2.611751 -1.706529 1.037249 25 1 0 -3.961622 -1.174640 0.470678 Lowest vibrational frequency (1/cm): -521.9882 Solvent PCMwater Gibbs free energy, B3LYP/PCMwater geom -998.4069090 Solvent Air Gibbs free energy, B3LYP/PCMwater geom -998.5685520 Solvent DCE Gibbs free energy, B3LYP/PCMwater geom -998.6102673 Solvent HMIMPF6PGP Gibbs free energy, B3LYP/PCMwater geom -998.6073446 Solvent HMIMPF6PGP Gibbs free energy, Reoptimized geom -998.6079460 Solvent BMIMPF6 Gibbs free energy, B3LYP/PCMwater geom -998.6080012 Solvent BMIMPF6GIL Gibbs free energy, B3LYP/PCMwater geom -998.6095003 Solvent Water Gibbs free energy, B3LYP/PCMwater geom -998.6091039 ++++++++++++++++++++++++ Molecule 1a Charge 0 B3LYP/6-31+G(d,p)/PCMWater energy -461.3454293 B3LYP/6-31+G(d,p)/PCMWater coordinates: 1 6 0 0.463474 -0.126544 -0.130654 2 6 0 1.055099 1.128071 0.068283 3 6 0 2.446287 1.215379 0.213792 4 6 0 3.247490 0.073737 0.162767 5 6 0 2.644558 -1.175872 -0.037449 6 6 0 1.262663 -1.280024 -0.183078 7 1 0 0.456922 2.030324 0.108616 8 1 0 2.897813 2.191414 0.367468 9 1 0 4.324233 0.152361 0.275956 10 1 0 3.253374 -2.074494 -0.080012 11 1 0 0.785513 -2.242771 -0.338423 12 8 0 -0.882764 -0.326484 -0.291214 13 6 0 -1.772739 0.794593 -0.199442 14 1 0 -1.564231 1.514525 -1.001317 15 1 0 -1.650605 1.289327 0.771925 16 6 0 -3.181720 0.250827 -0.343646 17 1 0 -3.285481 -0.259501 -1.310572 18 1 0 -3.888537 1.084265 -0.316576 19 8 0 -3.542326 -0.623759 0.727764 20 1 0 -2.918940 -1.364494 0.727092 Solvent Air reopt geom: 1 1 0 -2.884902 -1.324061 0.763692 2 8 0 -3.532288 -0.613127 0.722962 3 1 0 -3.876986 1.073757 -0.331526 4 1 0 -3.267664 -0.268642 -1.309724 5 6 0 -3.171170 0.243359 -0.346134 6 1 0 -1.651374 1.289322 0.760265 7 1 0 -1.553855 1.501176 -1.007891 8 6 0 -1.765163 0.787717 -0.204686 9 8 0 -0.879473 -0.325072 -0.284183 10 1 0 0.782958 -2.229085 -0.350998 11 1 0 3.239734 -2.061531 -0.093995 12 1 0 4.303566 0.151415 0.273778 13 1 0 2.884331 2.177494 0.379002 14 1 0 0.453429 2.016113 0.124900 15 6 0 1.258884 -1.271951 -0.189033 16 6 0 2.632068 -1.167821 -0.044957 17 6 0 3.231410 0.073311 0.161275 18 6 0 2.434410 1.206488 0.220015 19 6 0 1.051027 1.119047 0.076445 20 6 0 0.461142 -0.127029 -0.127925 Lowest vibrational frequency (1/cm): -0.0009 Solvent DCE reopt geom: 1 1 0 -2.963659 -1.358402 0.751357 2 8 0 -3.548348 -0.591622 0.746123 3 1 0 -3.864111 1.086900 -0.342667 4 1 0 -3.272351 -0.282352 -1.292292 5 6 0 -3.168847 0.247868 -0.340383 6 1 0 -1.641635 1.291087 0.757099 7 1 0 -1.560712 1.497435 -1.010564 8 6 0 -1.763586 0.786663 -0.204538 9 8 0 -0.870763 -0.327727 -0.289745 10 1 0 0.796838 -2.232761 -0.356311 11 1 0 3.250670 -2.059470 -0.096797 12 1 0 4.310978 0.156731 0.277357 13 1 0 2.885647 2.181266 0.382325 14 1 0 0.453928 2.015889 0.123645 15 6 0 1.267663 -1.272401 -0.193623 16 6 0 2.641686 -1.166167 -0.047360 17 6 0 3.238672 0.076577 0.162743 18 6 0 2.437847 1.209108 0.221503 19 6 0 1.054125 1.120195 0.075561 20 6 0 0.466042 -0.127937 -0.132153 Lowest vibrational frequency (1/cm): -22.5179 Solvent HMIMPF6PGP reopt geom: 1 1 0 -3.006542 -1.341696 0.782047 2 8 0 -3.568049 -0.558829 0.759581 3 1 0 -3.855323 1.091232 -0.379751 4 1 0 -3.263481 -0.309257 -1.282549 5 6 0 -3.167359 0.246998 -0.345229 6 1 0 -1.642219 1.291689 0.750817 7 1 0 -1.550849 1.482534 -1.018285 8 6 0 -1.760630 0.779669 -0.207128 9 8 0 -0.868961 -0.336581 -0.279706 10 1 0 0.806200 -2.233410 -0.370971 11 1 0 3.260517 -2.053109 -0.120241 12 1 0 4.313685 0.163579 0.268484 13 1 0 2.881201 2.181390 0.397825 14 1 0 0.449875 2.009254 0.147735 15 6 0 1.274248 -1.272889 -0.201485 16 6 0 2.648304 -1.162732 -0.060085 17 6 0 3.241248 0.080312 0.157730 18 6 0 2.436522 1.208988 0.230156 19 6 0 1.052752 1.116110 0.088956 20 6 0 0.468945 -0.132373 -0.126620 Lowest vibrational frequency (1/cm): -19.1509 Solvent BMIMPF6 reopt geom: 1 1 0 -3.068746 -1.349191 0.777949 2 8 0 -3.589616 -0.538579 0.762122 3 1 0 -3.844610 1.099103 -0.402522 4 1 0 -3.255162 -0.318841 -1.278741 5 6 0 -3.165459 0.248794 -0.347992 6 1 0 -1.644169 1.288226 0.757592 7 1 0 -1.539308 1.473756 -1.010992 8 6 0 -1.757086 0.773717 -0.199609 9 8 0 -0.865951 -0.343857 -0.263173 10 1 0 0.814739 -2.235796 -0.367055 11 1 0 3.270099 -2.048103 -0.131661 12 1 0 4.318880 0.171450 0.252679 13 1 0 2.880822 2.184657 0.394195 14 1 0 0.448705 2.005255 0.159545 15 6 0 1.280810 -1.274021 -0.199148 16 6 0 2.655494 -1.159768 -0.066344 17 6 0 3.246003 0.084917 0.148971 18 6 0 2.438218 1.211057 0.228064 19 6 0 1.053869 1.114092 0.095496 20 6 0 0.472551 -0.135988 -0.118095 Lowest vibrational frequency (1/cm): -10.2568 Solvent BMIMPF6GIL reopt geom: 1 1 0 -3.014944 -1.346634 0.776583 2 8 0 -3.569751 -0.558814 0.759458 3 1 0 -3.854178 1.092742 -0.379198 4 1 0 -3.263504 -0.308064 -1.282285 5 6 0 -3.167264 0.247663 -0.344748 6 1 0 -1.641825 1.290601 0.752859 7 1 0 -1.550494 1.483058 -1.015876 8 6 0 -1.760409 0.779454 -0.205502 9 8 0 -0.868354 -0.336866 -0.279014 10 1 0 0.807116 -2.233873 -0.368780 11 1 0 3.261384 -2.053011 -0.118903 12 1 0 4.314510 0.164270 0.267545 13 1 0 2.881690 2.182149 0.395368 14 1 0 0.450263 2.009538 0.146081 15 6 0 1.274935 -1.273003 -0.200381 16 6 0 2.649121 -1.162597 -0.059424 17 6 0 3.242024 0.080771 0.157155 18 6 0 2.437095 1.209507 0.228731 19 6 0 1.053234 1.116401 0.087996 20 6 0 0.469434 -0.132414 -0.126385 Lowest vibrational frequency (1/cm): -30.3542 Solvent Water reopt geom: 1 1 0 -3.108150 -1.338689 0.787160 2 8 0 -3.615328 -0.519790 0.761921 3 1 0 -3.833841 1.111016 -0.424736 4 1 0 -3.252286 -0.325513 -1.276220 5 6 0 -3.166136 0.253680 -0.353496 6 1 0 -1.643600 1.280209 0.762532 7 1 0 -1.528237 1.462441 -1.004399 8 6 0 -1.755491 0.765482 -0.194012 9 8 0 -0.866740 -0.357390 -0.251962 10 1 0 0.828358 -2.241147 -0.369087 11 1 0 3.282943 -2.041580 -0.144459 12 1 0 4.322076 0.181933 0.241498 13 1 0 2.874702 2.187732 0.396778 14 1 0 0.442742 1.997111 0.171876 15 6 0 1.289391 -1.277281 -0.200577 16 6 0 2.664444 -1.156673 -0.073665 17 6 0 3.249353 0.090446 0.142393 18 6 0 2.436456 1.212646 0.229316 19 6 0 1.051902 1.109396 0.102475 20 6 0 0.477525 -0.143148 -0.112054 Lowest vibrational frequency (1/cm): -9.5515 Solvent PCMwater Gibbs free energy, B3LYP/PCMwater geom -461.2147750 Solvent Air Gibbs free energy, B3LYP/PCMwater geom -461.3407510 Solvent Air Gibbs free energy, Reoptimized geom -461.3412060 Solvent DCE Gibbs free energy, B3LYP/PCMwater geom -461.3555847 Solvent DCE Gibbs free energy, Reoptimized geom -461.3565350 Solvent HMIMPF6PGP Gibbs free energy, B3LYP/PCMwater geom -461.3524634 Solvent HMIMPF6PGP Gibbs free energy, Reoptimized geom -461.3532350 Solvent BMIMPF6 Gibbs free energy, B3LYP/PCMwater geom -461.3521549 Solvent BMIMPF6 Gibbs free energy, Reoptimized geom -461.3526950 Solvent BMIMPF6GIL Gibbs free energy, B3LYP/PCMwater geom -461.3533596 Solvent BMIMPF6GIL Gibbs free energy, Reoptimized geom -461.3540610 Solvent Water Gibbs free energy, B3LYP/PCMwater geom -461.3514270 Solvent Water Gibbs free energy, Reoptimized geom -461.3514000 ++++++++++++++++++++++++ Molecule 3a Charge 1 B3LYP/6-31+G(d,p)/PCMWater energy -538.2005017 B3LYP/6-31+G(d,p)/PCMWater coordinates: 1 1 0 -2.648171 -1.260906 -1.119633 2 1 0 -4.102910 -0.836252 -0.309371 3 8 0 -3.012420 -0.951219 -0.272124 4 1 0 -5.924142 -1.414864 0.135088 5 1 0 -5.860752 -0.497430 -1.128137 6 8 0 -5.438905 -0.680856 -0.273817 7 1 0 -2.612519 1.743220 1.359365 8 1 0 -2.162624 2.191176 -0.398837 9 6 0 -1.908613 1.699835 0.535597 10 1 0 -2.542788 -0.107920 0.001794 11 1 0 -0.392129 0.732527 1.692710 12 6 0 -0.683833 1.189624 0.749855 13 8 0 0.282479 1.248141 -0.201536 14 1 0 2.608541 1.973236 -0.995688 15 1 0 4.691200 0.601575 -0.926670 16 1 0 4.634966 -1.697468 0.032169 17 1 0 2.490478 -2.619545 0.895407 18 1 0 0.417683 -1.271433 0.793425 19 6 0 2.601606 0.968247 -0.586629 20 6 0 3.761591 0.192755 -0.542523 21 6 0 3.730479 -1.098459 -0.002467 22 6 0 2.527396 -1.614652 0.485898 23 6 0 1.354017 -0.853193 0.439762 24 6 0 1.409679 0.438435 -0.088128 Solvent Air reopt geom: 1 6 0 1.155011 0.192051 -0.030396 2 6 0 1.023392 -1.073490 0.512683 3 6 0 2.190970 -1.795367 0.737918 4 6 0 3.430863 -1.253636 0.417275 5 6 0 3.518221 0.016474 -0.143381 6 6 0 2.367020 0.756017 -0.381486 7 1 0 0.056796 -1.506202 0.723183 8 1 0 2.123702 -2.789879 1.155201 9 1 0 4.329569 -1.826407 0.595610 10 1 0 4.480970 0.434677 -0.399495 11 1 0 2.404595 1.743527 -0.817719 12 8 0 0.016944 1.014514 -0.308389 13 6 0 -1.063822 0.955798 0.343625 14 1 0 -1.102709 0.327855 1.226803 15 1 0 -3.097234 1.521076 0.264513 16 6 0 -2.114109 1.939040 0.062375 17 1 0 -2.044460 2.327974 -0.949592 18 1 0 -1.963824 2.766832 0.768289 19 8 0 -4.812051 -0.715634 -0.301057 20 1 0 -5.430962 -0.553452 -1.020748 21 1 0 -5.268853 -1.308432 0.305240 22 8 0 -2.090060 -0.918373 -0.545296 23 1 0 -3.071235 -0.913145 -0.539026 24 1 0 -1.818427 -1.267243 -1.400620 Lowest vibrational frequency (1/cm): -3.8643 Solvent DCE reopt geom: 1 6 0 1.405765 0.393033 -0.077582 2 6 0 1.407152 -0.868364 0.504563 3 6 0 2.600830 -1.583303 0.555248 4 6 0 3.768215 -1.052818 0.019343 5 6 0 3.742101 0.206220 -0.574872 6 6 0 2.561632 0.935785 -0.625403 7 1 0 0.498419 -1.297683 0.901376 8 1 0 2.608385 -2.564988 1.009592 9 1 0 4.690024 -1.616552 0.059278 10 1 0 4.644376 0.626448 -0.998341 11 1 0 2.526247 1.916395 -1.079396 12 8 0 0.254320 1.158081 -0.203674 13 6 0 -0.709297 1.100478 0.735638 14 1 0 -0.434744 0.635448 1.675652 15 1 0 -2.538876 -0.109314 -0.004930 16 6 0 -1.922372 1.622199 0.521515 17 1 0 -2.164590 2.132398 -0.401791 18 1 0 -2.625247 1.662143 1.341498 19 8 0 -5.451985 -0.617427 -0.248402 20 1 0 -5.890503 -0.250028 -1.031283 21 1 0 -5.966368 -1.392507 0.026142 22 8 0 -3.019667 -0.944561 -0.310815 23 1 0 -4.089756 -0.806821 -0.334771 24 1 0 -2.673750 -1.209685 -1.183075 Lowest vibrational frequency (1/cm): -19.9782 Solvent HMIMPF6PGP reopt geom: 1 6 0 1.407326 0.420336 -0.059487 2 6 0 1.369275 -0.853037 0.495495 3 6 0 2.537881 -1.609237 0.524752 4 6 0 3.720892 -1.107278 -0.003565 5 6 0 3.735827 0.165755 -0.567241 6 6 0 2.580710 0.935380 -0.597312 7 1 0 0.449044 -1.260782 0.888296 8 1 0 2.513342 -2.601090 0.955849 9 1 0 4.622936 -1.702987 0.019206 10 1 0 4.650946 0.565256 -0.983082 11 1 0 2.577288 1.927435 -1.027163 12 8 0 0.283528 1.226509 -0.167667 13 6 0 -0.689739 1.172018 0.768312 14 1 0 -0.428281 0.682081 1.699022 15 1 0 -2.559719 -0.061129 -0.039142 16 6 0 -1.884610 1.730974 0.561648 17 1 0 -2.113661 2.258863 -0.354769 18 1 0 -2.595981 1.761368 1.374201 19 8 0 -5.435856 -0.742229 -0.242092 20 1 0 -5.913810 -0.557384 -1.063413 21 1 0 -5.848027 -1.524460 0.153047 22 8 0 -2.996533 -0.888990 -0.393528 23 1 0 -4.085179 -0.823778 -0.365581 24 1 0 -2.677288 -1.039021 -1.300275 Lowest vibrational frequency (1/cm): -48.7918 Solvent BMIMPF6GIL reopt geom: 1 6 0 1.436024 0.402364 -0.081785 2 6 0 1.401812 -0.879982 0.452272 3 6 0 2.587249 -1.605248 0.536174 4 6 0 3.783570 -1.064092 0.080794 5 6 0 3.794606 0.216605 -0.465417 6 6 0 2.622171 0.955958 -0.548563 7 1 0 0.472180 -1.316868 0.787516 8 1 0 2.566245 -2.603526 0.952449 9 1 0 4.699164 -1.635522 0.146669 10 1 0 4.719898 0.646113 -0.825201 11 1 0 2.615419 1.953998 -0.964414 12 8 0 0.297889 1.180523 -0.234605 13 6 0 -0.704167 1.104785 0.669736 14 1 0 -0.467865 0.601143 1.599760 15 1 0 -2.567013 -0.110183 -0.208635 16 6 0 -1.895631 1.659469 0.435442 17 1 0 -2.100631 2.200073 -0.479330 18 1 0 -2.633093 1.668996 1.224954 19 8 0 -5.446557 -0.697052 -0.005855 20 1 0 -6.026098 -0.374586 -0.711300 21 1 0 -5.845455 -1.511819 0.333245 22 8 0 -3.066792 -0.905308 -0.554394 23 1 0 -4.134473 -0.816921 -0.357165 24 1 0 -2.888140 -0.994348 -1.506835 Lowest vibrational frequency (1/cm): -41.5928 Solvent Water reopt geom: 1 6 0 1.372076 0.467814 -0.051582 2 6 0 1.326401 -0.794724 0.528328 3 6 0 2.475560 -1.580974 0.519266 4 6 0 3.646469 -1.122748 -0.072863 5 6 0 3.668744 0.139349 -0.661420 6 6 0 2.534149 0.939366 -0.652827 7 1 0 0.414727 -1.171115 0.968553 8 1 0 2.443832 -2.563693 0.970031 9 1 0 4.532275 -1.742607 -0.079357 10 1 0 4.573098 0.506170 -1.127662 11 1 0 2.538252 1.923120 -1.101145 12 8 0 0.268083 1.307988 -0.120894 13 6 0 -0.703895 1.232130 0.836168 14 1 0 -0.411503 0.760657 1.765751 15 1 0 -2.485109 -0.216525 0.091591 16 6 0 -1.907909 1.761775 0.637631 17 1 0 -2.172737 2.246225 -0.292348 18 1 0 -2.622035 1.760418 1.447610 19 8 0 -5.353997 -0.713323 -0.324334 20 1 0 -5.626865 -0.243383 -1.123969 21 1 0 -5.812217 -1.564362 -0.347978 22 8 0 -2.927705 -1.052723 -0.191338 23 1 0 -4.000361 -0.894726 -0.294336 24 1 0 -2.549024 -1.309537 -1.047364 Lowest vibrational frequency (1/cm): -29.3621 Solvent PCMwater Gibbs free energy, B3LYP/PCMwater geom -538.0456280 Solvent Air Gibbs free energy, B3LYP/PCMwater geom -538.1208287 Solvent Air Gibbs free energy, Reoptimized geom -538.1449390 Solvent DCE Gibbs free energy, B3LYP/PCMwater geom -538.2144284 Solvent DCE Gibbs free energy, Reoptimized geom -538.2158180 Solvent HMIMPF6PGP Gibbs free energy, B3LYP/PCMwater geom -538.2148521 Solvent HMIMPF6PGP Gibbs free energy, Reoptimized geom -538.2142240 Solvent BMIMPF6 Gibbs free energy, B3LYP/PCMwater geom -538.2181289 Solvent BMIMPF6GIL Gibbs free energy, B3LYP/PCMwater geom -538.2184382 Solvent BMIMPF6GIL Gibbs free energy, Reoptimized geom -538.2190180 Solvent Water Gibbs free energy, B3LYP/PCMwater geom -538.2284811 Solvent Water Gibbs free energy, Reoptimized geom -538.2317430 ++++++++++++++++++++++++ Molecule 9a Charge 1 B3LYP/6-31+G(d,p)/PCMWater energy -538.2200646 B3LYP/6-31+G(d,p)/PCMWater coordinates: 1 1 0 -2.094900 0.788501 2.732804 2 1 0 -2.208754 1.782631 1.544989 3 8 0 -2.191432 0.836651 1.766899 4 6 0 1.227242 -0.113813 0.148073 5 6 0 2.058335 -0.908685 -0.652078 6 6 0 3.346017 -0.467733 -0.963343 7 6 0 3.815197 0.761182 -0.483556 8 6 0 2.978697 1.547089 0.315128 9 6 0 1.686915 1.116962 0.634692 10 1 0 1.687158 -1.860080 -1.020648 11 1 0 3.984809 -1.089044 -1.584613 12 1 0 4.817026 1.099947 -0.728309 13 1 0 3.327974 2.502645 0.695882 14 1 0 1.042694 1.732391 1.256763 15 8 0 -0.027064 -0.592806 0.423396 16 6 0 -4.387132 -1.086317 0.102969 17 1 0 -5.378260 -1.506853 -0.079076 18 6 0 -3.276107 -1.459173 -0.773900 19 1 0 -3.219502 -2.556103 -0.789846 20 1 0 -3.561228 -1.173981 -1.797105 21 1 0 -3.412130 0.145024 1.315230 22 1 0 -2.315746 -1.022492 -0.501703 23 8 0 -4.335337 -0.301704 1.081999 24 1 0 -0.536830 0.035054 0.965048 Solvent DCE reopt geom: 1 1 0 -0.517473 0.167544 0.827915 2 8 0 -4.372599 -0.311909 1.076180 3 1 0 -2.385386 -1.077009 -0.506757 4 1 0 -3.458178 0.126144 1.278823 5 1 0 -3.648944 -1.319059 -1.768100 6 1 0 -3.283493 -2.625958 -0.686513 7 6 0 -3.343657 -1.532110 -0.736406 8 1 0 -5.427279 -1.548145 -0.032194 9 6 0 -4.435890 -1.126151 0.126190 10 8 0 -0.039373 -0.453491 0.259831 11 1 0 1.106486 1.741174 1.257183 12 1 0 3.447957 2.410049 0.841882 13 1 0 4.914468 1.010416 -0.587675 14 1 0 4.009499 -1.067160 -1.596671 15 1 0 1.662336 -1.736178 -1.178416 16 6 0 1.746243 1.129955 0.632114 17 6 0 3.065490 1.501651 0.394991 18 6 0 3.889381 0.717981 -0.406291 19 6 0 3.379328 -0.448037 -0.971645 20 6 0 2.063786 -0.831019 -0.742801 21 6 0 1.246074 -0.039190 0.061258 22 8 0 -2.219582 0.887069 1.757890 23 1 0 -2.289650 1.841517 1.594657 24 1 0 -2.081903 0.791209 2.714250 Lowest vibrational frequency (1/cm): -21.6741 Solvent HMIMPF6PGP reopt geom: 1 1 0 -0.551882 0.259202 0.748058 2 8 0 -4.329838 -0.393815 1.150895 3 1 0 -2.410615 -1.034426 -0.559942 4 1 0 -3.426361 0.104388 1.296498 5 1 0 -3.736863 -1.338807 -1.742513 6 1 0 -3.225825 -2.630888 -0.702474 7 6 0 -3.353242 -1.542505 -0.735667 8 1 0 -5.381133 -1.683885 0.103585 9 6 0 -4.408132 -1.204897 0.202115 10 8 0 -0.079024 -0.357201 0.168195 11 1 0 1.123496 1.766118 1.254555 12 1 0 3.500442 2.350631 0.922775 13 1 0 4.951886 0.928899 -0.499616 14 1 0 3.995802 -1.085117 -1.587012 15 1 0 1.612906 -1.668876 -1.252705 16 6 0 1.756669 1.145453 0.632647 17 6 0 3.095840 1.469318 0.442436 18 6 0 3.911287 0.673320 -0.354881 19 6 0 3.372471 -0.456714 -0.964403 20 6 0 2.036843 -0.791625 -0.782655 21 6 0 1.227325 0.011699 0.018324 22 8 0 -2.229986 0.933262 1.698521 23 1 0 -2.354750 1.873448 1.500167 24 1 0 -2.069673 0.882311 2.652794 Lowest vibrational frequency (1/cm): 0.0006 Solvent BMIMPF6 reopt geom: 1 1 0 -0.542498 0.128091 0.831639 2 8 0 -4.309148 -0.387722 1.155847 3 1 0 -2.441721 -0.892718 -0.643134 4 1 0 -3.396239 0.096651 1.312984 5 1 0 -3.784921 -1.244530 -1.794321 6 1 0 -3.191075 -2.521904 -0.778222 7 6 0 -3.365900 -1.439409 -0.800930 8 1 0 -5.376197 -1.634064 0.071245 9 6 0 -4.404330 -1.153317 0.172577 10 8 0 -0.039471 -0.499599 0.289235 11 1 0 1.061835 1.753236 1.211753 12 1 0 3.390313 2.452411 0.776969 13 1 0 4.888690 1.030372 -0.596100 14 1 0 4.027262 -1.100714 -1.529562 15 1 0 1.692593 -1.798510 -1.092722 16 6 0 1.714879 1.132539 0.611227 17 6 0 3.027350 1.520573 0.363351 18 6 0 3.869078 0.724559 -0.406342 19 6 0 3.383504 -0.471231 -0.929217 20 6 0 2.074906 -0.870302 -0.689573 21 6 0 1.238019 -0.066021 0.082518 22 8 0 -2.180509 0.857013 1.741428 23 1 0 -2.262437 1.803097 1.550484 24 1 0 -2.046340 0.790790 2.698561 Lowest vibrational frequency (1/cm): -9.8986 Solvent BMIMPF6GIL reopt geom: 1 1 0 -0.536744 0.153368 0.812256 2 8 0 -4.309866 -0.405617 1.166123 3 1 0 -2.454879 -0.894361 -0.661099 4 1 0 -3.401747 0.082727 1.319139 5 1 0 -3.814452 -1.231785 -1.796668 6 1 0 -3.208051 -2.521217 -0.803495 7 6 0 -3.382002 -1.438313 -0.811111 8 1 0 -5.379569 -1.649873 0.082428 9 6 0 -4.409431 -1.164468 0.176989 10 8 0 -0.039318 -0.479498 0.271150 11 1 0 1.055557 1.790307 1.157282 12 1 0 3.392056 2.473436 0.738904 13 1 0 4.904716 1.017124 -0.581773 14 1 0 4.049640 -1.131443 -1.480117 15 1 0 1.707445 -1.813903 -1.059134 16 6 0 1.715071 1.154634 0.579538 17 6 0 3.031931 1.533586 0.341137 18 6 0 3.881599 0.718455 -0.399400 19 6 0 3.399532 -0.487120 -0.902735 20 6 0 2.086686 -0.877598 -0.672032 21 6 0 1.242205 -0.054499 0.071280 22 8 0 -2.184352 0.857035 1.758921 23 1 0 -2.277871 1.806367 1.588485 24 1 0 -2.040515 0.771951 2.713627 Lowest vibrational frequency (1/cm): -32.1719 Solvent Water reopt geom: 1 1 0 -0.658585 0.253890 -0.124084 2 8 0 -4.038751 -0.293713 1.502602 3 1 0 -2.817730 -1.132732 -0.665645 4 1 0 -3.182079 0.250451 1.201152 5 1 0 -4.436333 -1.683183 -1.231503 6 1 0 -3.463736 -2.770058 -0.283536 7 6 0 -3.702297 -1.709856 -0.418340 8 1 0 -5.266193 -1.789311 1.130701 9 6 0 -4.378284 -1.259555 0.789142 10 8 0 -0.037247 -0.212426 -0.713565 11 1 0 0.806574 1.337442 1.294552 12 1 0 3.177979 1.806480 1.803720 13 1 0 4.977804 0.815727 0.413839 14 1 0 4.375001 -0.652761 -1.493819 15 1 0 1.998276 -1.119039 -2.003220 16 6 0 1.591784 0.906081 0.686965 17 6 0 2.928998 1.165433 0.968298 18 6 0 3.940185 0.610235 0.190216 19 6 0 3.599805 -0.213713 -0.879702 20 6 0 2.268139 -0.480894 -1.172543 21 6 0 1.261769 0.080596 -0.387862 22 8 0 -2.027653 1.065641 0.884774 23 1 0 -2.303955 1.870996 0.425156 24 1 0 -1.585828 1.363564 1.692396 Lowest vibrational frequency (1/cm): -13.2591 Solvent PCMwater Gibbs free energy, B3LYP/PCMwater geom -538.0641780 Solvent Air Gibbs free energy, B3LYP/PCMwater geom -538.1321027 Solvent DCE Gibbs free energy, B3LYP/PCMwater geom -538.2345732 Solvent DCE Gibbs free energy, Reoptimized geom -538.2368980 Solvent HMIMPF6PGP Gibbs free energy, B3LYP/PCMwater geom -538.2331296 Solvent HMIMPF6PGP Gibbs free energy, Reoptimized geom -538.2331650 Solvent BMIMPF6 Gibbs free energy, B3LYP/PCMwater geom -538.2362479 Solvent BMIMPF6 Gibbs free energy, Reoptimized geom -538.2369160 Solvent BMIMPF6GIL Gibbs free energy, B3LYP/PCMwater geom -538.2368619 Solvent BMIMPF6GIL Gibbs free energy, Reoptimized geom -538.2351240 Solvent Water Gibbs free energy, B3LYP/PCMwater geom -538.2447325 Solvent Water Gibbs free energy, Reoptimized geom -538.2490310 ++++++++++++++++++++++++ Molecule t34a Charge 1 B3LYP/6-31+G(d,p)/PCMWater energy -538.1915081 B3LYP/6-31+G(d,p)/PCMWater coordinates: 1 1 0 5.148866 2.133573 -0.961746 2 8 0 4.225642 1.842212 -0.948753 3 1 0 2.055832 -2.501986 0.822784 4 1 0 3.690251 2.648879 -0.963069 5 1 0 2.790503 -0.789846 0.396202 6 1 0 2.638198 -2.129522 -0.899865 7 6 0 2.035809 -1.839541 -0.041045 8 1 0 0.686984 -0.693140 -1.289521 9 6 0 0.844740 -1.205502 -0.340237 10 8 0 -0.116016 -1.106242 0.546609 11 1 0 -1.159827 0.695908 2.078880 12 1 0 -3.288783 1.935585 1.653685 13 1 0 -4.584568 1.496171 -0.424590 14 1 0 -3.769065 -0.187917 -2.063068 15 1 0 -1.667785 -1.439896 -1.625189 16 6 0 -1.741786 0.520190 1.180722 17 6 0 -2.932808 1.207112 0.932300 18 6 0 -3.659725 0.959993 -0.237508 19 6 0 -3.200884 0.016753 -1.161409 20 6 0 -2.013343 -0.684552 -0.927175 21 6 0 -1.303820 -0.402504 0.236475 22 8 0 3.652243 0.036991 0.848556 23 1 0 3.336240 0.448855 1.668888 24 1 0 3.859104 0.767945 0.182576 Solvent HMIMPF6PGP reopt geom: 1 1 0 4.459923 1.385111 -0.266617 2 1 0 3.726916 1.913994 0.980467 3 8 0 3.587053 1.413642 0.169428 4 6 0 -1.696107 -0.489689 0.321796 5 6 0 -2.274228 -0.635626 -0.924661 6 6 0 -3.568326 -0.153352 -1.088968 7 6 0 -4.239377 0.440065 -0.025179 8 6 0 -3.625984 0.550565 1.219160 9 6 0 -2.335569 0.072242 1.409054 10 1 0 -1.751839 -1.124547 -1.735314 11 1 0 -4.052401 -0.256388 -2.049899 12 1 0 -5.246580 0.807758 -0.162961 13 1 0 -4.150330 1.006001 2.047337 14 1 0 -1.835053 0.140731 2.364056 15 8 0 -0.381030 -0.989909 0.577165 16 6 0 0.576134 -0.831526 -0.229600 17 1 0 0.399657 -0.254104 -1.135712 18 6 0 1.879358 -1.373323 0.061731 19 1 0 2.239775 -1.905688 -0.824751 20 1 0 2.557214 -0.505120 0.159329 21 1 0 6.402699 2.143786 -1.513958 22 1 0 1.900660 -1.994083 0.951613 23 8 0 6.104044 1.331458 -1.088043 24 1 0 6.849392 1.037521 -0.550969 Lowest vibrational frequency (1/cm): 0.0002 Solvent PCMwater Gibbs free energy, B3LYP/PCMwater geom -538.0403370 Solvent Air Gibbs free energy, B3LYP/PCMwater geom -538.1278175 Solvent DCE Gibbs free energy, B3LYP/PCMwater geom -538.2117976 Solvent HMIMPF6PGP Gibbs free energy, B3LYP/PCMwater geom -538.2094481 Solvent HMIMPF6PGP Gibbs free energy, Reoptimized geom -538.2245430 Solvent BMIMPF6 Gibbs free energy, B3LYP/PCMwater geom -538.2114975 Solvent BMIMPF6GIL Gibbs free energy, B3LYP/PCMwater geom -538.2125931 Solvent Water Gibbs free energy, B3LYP/PCMwater geom -538.2171337 ++++++++++++++++++++++++ Molecule tBup Charge 1 B3LYP/6-31+G(d,p)/PCMWater energy -157.6553676 B3LYP/6-31+G(d,p)/PCMWater coordinates: 1 1 0 1.104742 1.847602 -0.025821 2 1 0 -0.450268 1.831229 0.885110 3 1 0 -0.501519 1.843068 -0.848030 4 6 0 0.087920 1.459812 -0.001256 5 1 0 1.049959 -1.880986 -0.022275 6 1 0 1.808103 -0.523313 0.887056 7 1 0 1.850424 -0.487177 -0.846035 8 6 0 1.221079 -0.806091 -0.001729 9 1 0 -2.152459 0.032741 0.048609 10 1 0 -1.340615 -1.381401 0.827164 11 1 0 -1.368302 -1.278245 -0.903631 12 6 0 -1.308938 -0.653920 0.002902 13 6 0 -0.000072 -0.000388 -0.000275 Solvent Air reopt geom: 1 6 0 0.003600 -0.003485 -0.009122 2 6 0 -1.298484 -0.656172 0.031547 3 1 0 -1.431916 -1.078449 -0.981586 4 1 0 -1.297072 -1.529460 0.687330 5 1 0 -2.131209 0.011945 0.230942 6 6 0 1.221681 -0.802637 0.039221 7 1 0 1.959744 -0.442646 -0.682549 8 1 0 1.682347 -0.586323 1.019294 9 1 0 1.060257 -1.873327 -0.038921 10 6 0 0.083315 1.451253 -0.086122 11 1 0 -0.636899 1.834570 -0.816869 12 1 0 -0.295221 1.836891 0.874526 13 1 0 1.079913 1.840770 -0.265902 Lowest vibrational frequency (1/cm): -4.8387 Solvent DCE reopt geom: 1 6 0 -0.002764 -0.005337 0.000242 2 6 0 -1.300180 -0.658579 -0.002744 3 1 0 -1.383367 -1.090977 -1.015899 4 1 0 -1.315365 -1.521191 0.665744 5 1 0 -2.136850 0.014728 0.155508 6 6 0 1.215344 -0.797284 0.064845 7 1 0 1.868825 -0.512918 -0.767484 8 1 0 1.768918 -0.469148 0.956544 9 1 0 1.048297 -1.868568 0.094955 10 6 0 0.079759 1.445141 -0.062634 11 1 0 -0.660807 1.845607 -0.759414 12 1 0 -0.259975 1.796506 0.925610 13 1 0 1.078219 1.824950 -0.253484 Lowest vibrational frequency (1/cm): -62.0843 Solvent HMIMPF6PGP reopt geom: 1 6 0 -0.002694 -0.005595 0.000627 2 6 0 -1.299950 -0.658614 -0.002538 3 1 0 -1.384825 -1.086962 -1.017359 4 1 0 -1.315288 -1.523860 0.662394 5 1 0 -2.136485 0.014207 0.158568 6 6 0 1.215273 -0.797268 0.065842 7 1 0 1.868485 -0.514414 -0.767290 8 1 0 1.769906 -0.468096 0.956444 9 1 0 1.048689 -1.868566 0.097276 10 6 0 0.079656 1.444715 -0.063000 11 1 0 -0.660735 1.845185 -0.759980 12 1 0 -0.259972 1.797383 0.924789 13 1 0 1.077995 1.824816 -0.253984 Lowest vibrational frequency (1/cm): -67.0715 Solvent BMIMPF6 reopt geom: 1 6 0 -0.002978 -0.006033 0.000805 2 6 0 -1.299845 -0.659258 -0.003592 3 1 0 -1.385319 -1.077723 -1.022639 4 1 0 -1.314363 -1.529902 0.653849 5 1 0 -2.135837 0.013019 0.162721 6 6 0 1.215295 -0.796904 0.069231 7 1 0 1.868463 -0.516175 -0.764575 8 1 0 1.768715 -0.464232 0.959170 9 1 0 1.048726 -1.868064 0.103877 10 6 0 0.078947 1.444128 -0.065075 11 1 0 -0.667306 1.845236 -0.754976 12 1 0 -0.250571 1.795456 0.926728 13 1 0 1.076128 1.823382 -0.263736 Lowest vibrational frequency (1/cm): -64.3363 Solvent BMIMPF6GIL reopt geom: 1 6 0 -0.002879 -0.005901 0.000469 2 6 0 -1.299834 -0.659143 -0.002891 3 1 0 -1.385644 -1.079696 -1.021036 4 1 0 -1.314090 -1.528610 0.656237 5 1 0 -2.135896 0.013225 0.162818 6 6 0 1.215340 -0.796957 0.068042 7 1 0 1.870350 -0.513829 -0.763433 8 1 0 1.766770 -0.466983 0.960375 9 1 0 1.048766 -1.868256 0.099752 10 6 0 0.079112 1.444306 -0.065171 11 1 0 -0.666124 1.845052 -0.756510 12 1 0 -0.252303 1.796053 0.925834 13 1 0 1.076486 1.823672 -0.262698 Lowest vibrational frequency (1/cm): -63.9824 Solvent Water reopt geom: 1 6 0 0.006423 -0.003697 -0.019944 2 6 0 -1.286592 -0.661216 0.041073 3 1 0 -1.440848 -1.016575 -0.993966 4 1 0 -1.260637 -1.563205 0.651889 5 1 0 -2.107285 0.004353 0.290956 6 6 0 1.224797 -0.791761 0.044104 7 1 0 2.003239 -0.389214 -0.603589 8 1 0 1.592364 -0.629436 1.072889 9 1 0 1.063547 -1.856771 -0.092000 10 6 0 0.073611 1.445736 -0.115875 11 1 0 -0.703692 1.821336 -0.785367 12 1 0 -0.222078 1.815554 0.878396 13 1 0 1.057204 1.827827 -0.366778 Lowest vibrational frequency (1/cm): -54.4260 Solvent PCMwater Gibbs free energy, B3LYP/PCMwater geom -157.5660270 Solvent Air Gibbs free energy, B3LYP/PCMwater geom -157.5199443 Solvent Air Gibbs free energy, Reoptimized geom -157.5228820 Solvent DCE Gibbs free energy, B3LYP/PCMwater geom -157.6157218 Solvent DCE Gibbs free energy, Reoptimized geom -157.6181040 Solvent HMIMPF6PGP Gibbs free energy, B3LYP/PCMwater geom -157.6120936 Solvent HMIMPF6PGP Gibbs free energy, Reoptimized geom -157.6142360 Solvent BMIMPF6 Gibbs free energy, B3LYP/PCMwater geom -157.6140872 Solvent BMIMPF6 Gibbs free energy, Reoptimized geom -157.6162040 Solvent BMIMPF6GIL Gibbs free energy, B3LYP/PCMwater geom -157.6149647 Solvent BMIMPF6GIL Gibbs free energy, Reoptimized geom -157.6161410 Solvent Water Gibbs free energy, B3LYP/PCMwater geom -157.6179431 Solvent Water Gibbs free energy, Reoptimized geom -157.6195690 ++++++++++++++++++++++++ Molecule 12a Charge 1 B3LYP/6-31+G(d,p)/PCMWater energy -461.7516501 B3LYP/6-31+G(d,p)/PCMWater coordinates: 1 6 0 -0.819326 -0.059634 -0.343112 2 6 0 -1.411729 -1.103396 0.356832 3 6 0 -2.718794 -0.908855 0.812760 4 6 0 -3.387127 0.292042 0.554773 5 6 0 -2.759175 1.310374 -0.170926 6 6 0 -1.455412 1.138203 -0.640442 7 1 0 -0.900090 -2.045663 0.520665 8 1 0 -3.213806 -1.706029 1.356891 9 1 0 -4.403123 0.429957 0.909712 10 1 0 -3.281190 2.238813 -0.376314 11 1 0 -0.942331 1.907511 -1.206251 12 8 0 0.507947 -0.188960 -0.864460 13 6 0 1.450805 -0.733179 -0.212247 14 1 0 3.123793 -1.886928 -0.657621 15 1 0 1.242787 -1.077256 0.802926 16 6 0 2.770054 -0.857510 -0.800309 17 1 0 2.796333 -0.557925 -1.847133 18 1 0 3.456315 -0.234354 -0.189581 19 8 0 4.692942 0.959370 1.027607 20 1 0 5.029851 1.771520 0.624530 21 1 0 5.468576 0.528802 1.413020 Solvent Air reopt geom: 1 1 0 2.807095 1.035009 1.873034 2 1 0 3.057493 1.904778 0.640443 3 8 0 2.748319 1.033959 0.911751 4 1 0 3.798182 -0.671589 -1.035369 5 1 0 2.770231 -0.333071 -2.477690 6 6 0 2.879601 -0.918372 -1.569665 7 1 0 1.744522 -1.212247 0.321434 8 1 0 2.954195 -1.983954 -1.823448 9 6 0 1.745299 -0.760909 -0.666142 10 8 0 0.709936 -0.163340 -1.054420 11 1 0 -0.788330 1.917560 -1.038312 12 1 0 -2.884898 2.215235 0.273217 13 1 0 -3.701960 0.382332 1.719756 14 1 0 -2.456024 -1.748518 1.850082 15 1 0 -0.385596 -2.059356 0.541091 16 6 0 -1.162153 1.137294 -0.391855 17 6 0 -2.330175 1.290796 0.344146 18 6 0 -2.786649 0.259426 1.158833 19 6 0 -2.083775 -0.938369 1.239723 20 6 0 -0.909095 -1.113760 0.517446 21 6 0 -0.478916 -0.055998 -0.262733 Lowest vibrational frequency (1/cm): -3.6754 Solvent DCE reopt geom: 1 1 0 5.557006 0.353976 1.524626 2 1 0 5.269327 1.676002 0.815706 3 8 0 4.844095 0.866211 1.123506 4 1 0 3.445797 -0.213975 -0.243871 5 1 0 2.760362 -0.492772 -1.898874 6 6 0 2.729380 -0.786593 -0.854727 7 1 0 1.256923 -0.902932 0.788204 8 1 0 3.033500 -1.832263 -0.720492 9 6 0 1.428149 -0.632055 -0.252311 10 8 0 0.462460 -0.166230 -0.917312 11 1 0 -1.074309 1.852085 -1.341937 12 1 0 -3.392636 2.141248 -0.476534 13 1 0 -4.410574 0.377985 0.931262 14 1 0 -3.134321 -1.671017 1.471763 15 1 0 -0.827517 -1.962354 0.610367 16 6 0 -1.539764 1.101149 -0.719987 17 6 0 -2.832164 1.250054 -0.231524 18 6 0 -3.401464 0.258612 0.562298 19 6 0 -2.684467 -0.892479 0.871857 20 6 0 -1.387513 -1.061854 0.399798 21 6 0 -0.854970 -0.045895 -0.370497 Lowest vibrational frequency (1/cm): -26.7434 Solvent HMIMPF6PGP reopt geom: 1 1 0 5.365178 0.516471 1.727959 2 1 0 5.142749 1.719071 0.814517 3 8 0 4.716002 0.917147 1.138114 4 1 0 3.449686 -0.265891 -0.312108 5 1 0 2.750366 -0.541728 -1.958195 6 6 0 2.738134 -0.850366 -0.918118 7 1 0 1.286139 -1.017012 0.737459 8 1 0 3.063101 -1.890021 -0.796553 9 6 0 1.444761 -0.709584 -0.294716 10 8 0 0.478527 -0.203951 -0.927030 11 1 0 -1.018873 1.831774 -1.350420 12 1 0 -3.325582 2.174076 -0.472686 13 1 0 -4.367567 0.442996 0.957673 14 1 0 -3.126733 -1.625246 1.506388 15 1 0 -0.837246 -1.971557 0.629906 16 6 0 -1.495039 1.095967 -0.718636 17 6 0 -2.780578 1.274700 -0.222844 18 6 0 -3.363464 0.301453 0.583043 19 6 0 -2.666303 -0.860376 0.897016 20 6 0 -1.376811 -1.059611 0.416675 21 6 0 -0.829145 -0.061408 -0.366123 Lowest vibrational frequency (1/cm): -20.1952 Solvent BMIMPF6GIL reopt geom: 1 1 0 5.172838 0.656370 1.795811 2 1 0 5.047726 1.767189 0.756126 3 8 0 4.583332 1.002100 1.115409 4 1 0 3.459472 -0.328772 -0.325876 5 1 0 2.762731 -0.603437 -1.972148 6 6 0 2.748018 -0.913442 -0.932469 7 1 0 1.293236 -1.079320 0.720369 8 1 0 3.067848 -1.954046 -0.809260 9 6 0 1.456664 -0.761907 -0.307899 10 8 0 0.498678 -0.231757 -0.933075 11 1 0 -0.950876 1.848677 -1.302646 12 1 0 -3.246859 2.224498 -0.410366 13 1 0 -4.326674 0.484344 0.980624 14 1 0 -3.134136 -1.625883 1.474941 15 1 0 -0.855641 -2.005242 0.583840 16 6 0 -1.443338 1.109003 -0.688025 17 6 0 -2.723078 1.306364 -0.184284 18 6 0 -3.327255 0.327845 0.599368 19 6 0 -2.657241 -0.857593 0.882731 20 6 0 -1.373859 -1.075942 0.393979 21 6 0 -0.804287 -0.072148 -0.365832 Lowest vibrational frequency (1/cm): -25.7437 Solvent Water reopt geom: 1 1 0 5.602852 1.711237 1.219098 2 1 0 6.231889 0.419904 1.723853 3 8 0 5.845279 0.821840 0.937780 4 1 0 3.316071 0.119157 -0.564703 5 1 0 2.456295 0.583456 -2.085046 6 6 0 2.553166 -0.159317 -1.300515 7 1 0 1.276992 -1.107696 0.236670 8 1 0 2.888411 -1.124059 -1.700381 9 6 0 1.319305 -0.396655 -0.586026 10 8 0 0.269978 0.223536 -0.905771 11 1 0 -1.390090 2.098115 -0.397320 12 1 0 -3.634556 1.840706 0.656463 13 1 0 -4.430903 -0.409050 1.318092 14 1 0 -3.006357 -2.392951 0.926404 15 1 0 -0.781585 -2.139700 -0.127607 16 6 0 -1.761887 1.130576 -0.093478 17 6 0 -3.010576 0.973257 0.494790 18 6 0 -3.455124 -0.291647 0.868095 19 6 0 -2.654133 -1.408410 0.653056 20 6 0 -1.398796 -1.275076 0.069835 21 6 0 -0.988931 -0.000321 -0.271968 Lowest vibrational frequency (1/cm): -16.1482 Solvent PCMwater Gibbs free energy, B3LYP/PCMwater geom -461.6212840 Solvent Air Gibbs free energy, B3LYP/PCMwater geom -461.6824186 Solvent Air Gibbs free energy, Reoptimized geom -461.6841090 Solvent DCE Gibbs free energy, B3LYP/PCMwater geom -461.7674108 Solvent DCE Gibbs free energy, Reoptimized geom -461.7679270 Solvent HMIMPF6PGP Gibbs free energy, B3LYP/PCMwater geom -461.7638233 Solvent HMIMPF6PGP Gibbs free energy, Reoptimized geom -461.7626340 Solvent BMIMPF6 Gibbs free energy, B3LYP/PCMwater geom -461.7655492 Solvent BMIMPF6GIL Gibbs free energy, B3LYP/PCMwater geom -461.7668331 Solvent BMIMPF6GIL Gibbs free energy, Reoptimized geom -461.7656070 Solvent Water Gibbs free energy, B3LYP/PCMwater geom -461.7693348 Solvent Water Gibbs free energy, Reoptimized geom -461.7739370 ++++++++++++++++++++++++ Molecule tBuCl Charge 0 B3LYP/6-31+G(d,p)/PCMWater energy -618.0817919 B3LYP/6-31+G(d,p)/PCMWater coordinates: 1 6 0 0.385910 0.000093 0.000030 2 6 0 0.820231 1.456099 -0.147564 3 1 0 1.915758 1.498017 -0.150417 4 1 0 0.458951 1.885750 -1.085701 5 1 0 0.456702 2.065721 0.683992 6 6 0 0.821390 -0.855593 -1.186780 7 1 0 1.917002 -0.878863 -1.220200 8 1 0 0.460207 -1.882977 -1.090374 9 1 0 0.459085 -0.440403 -2.131041 10 6 0 0.820892 -0.599891 1.334566 11 1 0 1.916455 -0.618487 1.371458 12 1 0 0.460331 -0.002073 2.175901 13 1 0 0.457353 -1.624798 1.447073 14 17 0 -1.505434 -0.000361 -0.000130 Solvent Air reopt geom: 1 17 0 -1.478309 -0.000447 -0.000284 2 1 0 0.458188 -1.617000 1.441777 3 1 0 0.457057 -0.005176 2.166492 4 1 0 1.912890 -0.613876 1.367814 5 6 0 0.821342 -0.596978 1.328511 6 1 0 0.458140 -0.440074 -2.121264 7 1 0 0.458217 -1.873543 -1.087663 8 1 0 1.913313 -0.876486 -1.215781 9 6 0 0.821761 -0.851674 -1.181307 10 1 0 0.457039 2.057321 0.679410 11 1 0 0.457322 1.878850 -1.078800 12 1 0 1.912546 1.492008 -0.151136 13 6 0 0.821013 1.449230 -0.146970 14 6 0 0.374313 0.000078 0.000013 Lowest vibrational frequency (1/cm): -0.0033 Solvent DCE reopt geom: 1 17 0 -1.493621 -0.001503 0.000031 2 1 0 0.456316 -1.617963 1.443429 3 1 0 0.463601 -0.002638 2.169221 4 1 0 1.911043 -0.618263 1.363744 5 6 0 0.819416 -0.597540 1.329054 6 1 0 0.459216 -0.438359 -2.122099 7 1 0 0.464156 -1.875722 -1.087285 8 1 0 1.912072 -0.870438 -1.214312 9 6 0 0.820400 -0.850717 -1.180943 10 1 0 0.458329 2.059786 0.679131 11 1 0 0.461418 1.877662 -1.082764 12 1 0 1.910465 1.488836 -0.149651 13 6 0 0.818786 1.449068 -0.147440 14 6 0 0.383238 0.000027 0.000696 Lowest vibrational frequency (1/cm): -0.0028 Solvent HMIMPF6PGP reopt geom: 1 17 0 -1.493083 -0.001819 0.000193 2 1 0 0.457500 -1.617910 1.443520 3 1 0 0.462984 -0.002811 2.168897 4 1 0 1.911182 -0.616746 1.363839 5 6 0 0.819559 -0.597177 1.328729 6 1 0 0.460574 -0.437725 -2.122199 7 1 0 0.462663 -1.875279 -1.088254 8 1 0 1.911875 -0.871907 -1.213414 9 6 0 0.820213 -0.850662 -1.180727 10 1 0 0.458727 2.059339 0.679373 11 1 0 0.461132 1.877931 -1.082345 12 1 0 1.910266 1.488464 -0.150002 13 6 0 0.818589 1.448623 -0.147418 14 6 0 0.382651 -0.000088 0.000620 Lowest vibrational frequency (1/cm): -0.0025 Solvent BMIMPF6 reopt geom: 1 17 0 -1.493809 -0.001902 0.000180 2 1 0 0.457963 -1.617981 1.443220 3 1 0 0.462825 -0.002506 2.168597 4 1 0 1.911181 -0.616035 1.363497 5 6 0 0.819579 -0.597071 1.328668 6 1 0 0.461008 -0.437234 -2.122146 7 1 0 0.462275 -1.875181 -1.088177 8 1 0 1.911778 -0.872151 -1.212855 9 6 0 0.820141 -0.850697 -1.180724 10 1 0 0.458935 2.058900 0.679766 11 1 0 0.461089 1.877755 -1.082347 12 1 0 1.910182 1.487927 -0.150052 13 6 0 0.818527 1.448539 -0.147389 14 6 0 0.383160 -0.000128 0.000576 Lowest vibrational frequency (1/cm): 0.0031 Solvent BMIMPF6GIL reopt geom: 1 17 0 -1.493937 -0.001860 0.000157 2 1 0 0.457399 -1.617973 1.443422 3 1 0 0.463200 -0.002570 2.168903 4 1 0 1.911116 -0.616877 1.363617 5 6 0 0.819495 -0.597215 1.328781 6 1 0 0.460523 -0.437568 -2.122170 7 1 0 0.462926 -1.875374 -1.088027 8 1 0 1.911856 -0.871595 -1.213347 9 6 0 0.820197 -0.850656 -1.180751 10 1 0 0.458793 2.059309 0.679495 11 1 0 0.461257 1.877773 -1.082533 12 1 0 1.910223 1.488257 -0.149945 13 6 0 0.818546 1.448667 -0.147426 14 6 0 0.383239 -0.000084 0.000637 Lowest vibrational frequency (1/cm): -0.0042 Solvent Water reopt geom: 1 17 0 -1.495835 -0.002289 0.000140 2 1 0 0.460859 -1.618125 1.441589 3 1 0 0.461390 -0.001103 2.166583 4 1 0 1.911306 -0.611522 1.361961 5 6 0 0.819919 -0.596368 1.328222 6 1 0 0.463497 -0.434741 -2.121789 7 1 0 0.459339 -1.874321 -1.088078 8 1 0 1.911192 -0.874357 -1.209897 9 6 0 0.819796 -0.850997 -1.180750 10 1 0 0.459775 2.056159 0.681821 11 1 0 0.460645 1.876982 -1.081868 12 1 0 1.909770 1.485288 -0.150206 13 6 0 0.818338 1.448010 -0.147154 14 6 0 0.384842 -0.000380 0.000239 Lowest vibrational frequency (1/cm): -0.0039 Solvent PCMwater Gibbs free energy, B3LYP/PCMwater geom -617.9893440 Solvent Air Gibbs free energy, B3LYP/PCMwater geom -618.0585624 Solvent Air Gibbs free energy, Reoptimized geom -618.0592420 Solvent DCE Gibbs free energy, B3LYP/PCMwater geom -618.0672079 Solvent DCE Gibbs free energy, Reoptimized geom -618.0679360 Solvent HMIMPF6PGP Gibbs free energy, B3LYP/PCMwater geom -618.0648446 Solvent HMIMPF6PGP Gibbs free energy, Reoptimized geom -618.0655480 Solvent BMIMPF6 Gibbs free energy, B3LYP/PCMwater geom -618.0643999 Solvent BMIMPF6 Gibbs free energy, Reoptimized geom -618.0651290 Solvent BMIMPF6GIL Gibbs free energy, B3LYP/PCMwater geom -618.0653199 Solvent BMIMPF6GIL Gibbs free energy, Reoptimized geom -618.0651340 Solvent Water Gibbs free energy, B3LYP/PCMwater geom -618.0605009 Solvent Water Gibbs free energy, Reoptimized geom -618.0613090 ++++++++++++++++++++++++ Molecule 8ap Charge 1 B3LYP/6-31+G(d,p)/PCMWater energy -538.2162396 B3LYP/6-31+G(d,p)/PCMWater coordinates: 1 1 0 -1.954179 2.634438 0.907411 2 1 0 -2.169698 2.691888 -0.635879 3 8 0 -2.185703 2.099178 0.132127 4 6 0 0.460253 0.013492 -0.054975 5 6 0 1.220275 -0.395191 -1.145491 6 6 0 2.612609 -0.374124 -1.025695 7 6 0 3.209122 0.055216 0.164555 8 6 0 2.417520 0.463361 1.242663 9 6 0 1.022663 0.440641 1.143295 10 1 0 0.733350 -0.713717 -2.060851 11 1 0 3.226415 -0.687413 -1.863905 12 1 0 4.290867 0.072820 0.251361 13 1 0 2.880525 0.796053 2.165974 14 1 0 0.395280 0.743977 1.973304 15 8 0 -0.958485 -0.018359 -0.207222 16 6 0 -1.720067 -1.294205 0.266342 17 1 0 -1.117092 -2.076060 -0.191885 18 6 0 -3.111372 -1.169976 -0.303063 19 1 0 -3.072468 -1.052260 -1.387522 20 1 0 -3.655929 -2.088149 -0.068246 21 1 0 -2.320253 -0.913401 2.070482 22 1 0 -3.648044 -0.321885 0.132514 23 8 0 -1.619617 -1.413724 1.621727 24 1 0 -1.457528 0.912697 -0.026929 Solvent Air reopt geom: 1 1 0 -1.379490 0.886520 0.001160 2 8 0 -1.895869 -1.005553 1.747480 3 1 0 -3.654109 -0.489233 -0.253832 4 1 0 -2.751280 -0.604841 1.948326 5 1 0 -3.547935 -2.242352 -0.035424 6 1 0 -2.786850 -1.486196 -1.439442 7 6 0 -3.010019 -1.360658 -0.383334 8 1 0 -1.020468 -2.017798 0.268110 9 6 0 -1.751269 -1.230396 0.424321 10 8 0 -0.955305 -0.012055 -0.219681 11 1 0 0.438267 0.530868 2.003805 12 1 0 2.914165 0.562369 2.159475 13 1 0 4.285879 0.025298 0.174677 14 1 0 3.197391 -0.528752 -1.975715 15 1 0 0.714659 -0.533331 -2.142651 16 6 0 1.049060 0.317643 1.139005 17 6 0 2.437870 0.323976 1.219210 18 6 0 3.207734 0.019598 0.101809 19 6 0 2.597805 -0.293443 -1.108072 20 6 0 1.210899 -0.301946 -1.211210 21 6 0 0.477504 0.007217 -0.081859 22 8 0 -2.107221 2.229275 0.287334 23 1 0 -2.441491 2.752433 -0.450718 24 1 0 -1.751485 2.856653 0.927320 Lowest vibrational frequency (1/cm): -4.5263 Solvent DCE reopt geom: 1 1 0 -1.409750 0.883294 0.033438 2 8 0 -1.670621 -1.387249 1.581868 3 1 0 -3.659146 -0.374422 0.063502 4 1 0 -2.424503 -0.931641 1.988279 5 1 0 -3.624433 -2.127636 -0.175675 6 1 0 -3.026123 -1.060429 -1.453045 7 6 0 -3.093648 -1.196811 -0.376508 8 1 0 -1.094603 -2.072020 -0.200693 9 6 0 -1.731023 -1.309504 0.235920 10 8 0 -0.948918 -0.004455 -0.243597 11 1 0 0.385339 0.901160 1.882686 12 1 0 2.854500 0.949138 2.095804 13 1 0 4.273604 0.068780 0.270340 14 1 0 3.230098 -0.845338 -1.779917 15 1 0 0.753524 -0.862513 -2.007578 16 6 0 1.014221 0.531488 1.085706 17 6 0 2.400961 0.550428 1.199005 18 6 0 3.196941 0.053751 0.172604 19 6 0 2.612048 -0.461932 -0.979943 20 6 0 1.228580 -0.478862 -1.115839 21 6 0 0.464513 0.020853 -0.076703 22 8 0 -2.135262 2.138377 0.342827 23 1 0 -2.380499 2.674855 -0.425623 24 1 0 -1.737357 2.745984 0.983235 Lowest vibrational frequency (1/cm): -0.0002 Solvent HMIMPF6PGP reopt geom: 1 1 0 -1.416145 0.891249 0.061384 2 8 0 -1.669340 -1.402584 1.583911 3 1 0 -3.657152 -0.367236 0.095990 4 1 0 -2.415258 -0.941119 1.994884 5 1 0 -3.623223 -2.113267 -0.190597 6 1 0 -3.030369 -1.012608 -1.442048 7 6 0 -3.093752 -1.177595 -0.369053 8 1 0 -1.101465 -2.065701 -0.210671 9 6 0 -1.727878 -1.300919 0.236079 10 8 0 -0.949962 -0.004126 -0.223665 11 1 0 0.392271 0.869422 1.904143 12 1 0 2.866762 0.913084 2.105847 13 1 0 4.274059 0.067680 0.255263 14 1 0 3.217941 -0.808772 -1.804651 15 1 0 0.738378 -0.828137 -2.013281 16 6 0 1.019840 0.511601 1.100537 17 6 0 2.407180 0.529994 1.205321 18 6 0 3.196762 0.052622 0.164836 19 6 0 2.604755 -0.442390 -0.993019 20 6 0 1.220503 -0.460539 -1.118654 21 6 0 0.462407 0.018654 -0.065825 22 8 0 -2.110997 2.125799 0.397266 23 1 0 -2.572932 2.530405 -0.350496 24 1 0 -1.553941 2.819781 0.776591 Lowest vibrational frequency (1/cm): -12.2075 Solvent BMIMPF6 reopt geom: 1 1 0 -1.422002 0.893762 0.074247 2 8 0 -1.638379 -1.439121 1.546396 3 1 0 -3.650598 -0.364848 0.114733 4 1 0 -2.366352 -0.973956 1.984553 5 1 0 -3.622052 -2.104325 -0.213283 6 1 0 -3.047803 -0.974396 -1.447673 7 6 0 -3.095823 -1.164438 -0.378066 8 1 0 -1.103267 -2.056407 -0.273108 9 6 0 -1.720550 -1.301842 0.202410 10 8 0 -0.949866 0.005692 -0.233664 11 1 0 0.386765 0.948357 1.863639 12 1 0 2.861735 0.985435 2.076941 13 1 0 4.272734 0.062119 0.266176 14 1 0 3.219898 -0.882989 -1.765091 15 1 0 0.742734 -0.892707 -1.986577 16 6 0 1.017383 0.557119 1.078079 17 6 0 2.404251 0.571884 1.188895 18 6 0 3.195799 0.051221 0.170897 19 6 0 2.605573 -0.482168 -0.970770 20 6 0 1.221920 -0.495122 -1.103233 21 6 0 0.461114 0.026045 -0.072137 22 8 0 -2.137335 2.109139 0.436808 23 1 0 -2.565707 2.538439 -0.316926 24 1 0 -1.591730 2.788406 0.856846 Lowest vibrational frequency (1/cm): -20.4254 Solvent BMIMPF6GIL reopt geom: 1 1 0 -1.419297 0.892271 0.065061 2 8 0 -1.665703 -1.411614 1.579266 3 1 0 -3.655975 -0.366880 0.099235 4 1 0 -2.407031 -0.945700 1.993859 5 1 0 -3.623483 -2.112223 -0.193143 6 1 0 -3.032795 -1.007460 -1.442297 7 6 0 -3.094266 -1.176042 -0.369723 8 1 0 -1.102599 -2.065586 -0.220251 9 6 0 -1.726977 -1.302258 0.231672 10 8 0 -0.950777 -0.003757 -0.221968 11 1 0 0.390903 0.876284 1.902305 12 1 0 2.865525 0.921305 2.104192 13 1 0 4.273336 0.070950 0.255816 14 1 0 3.217073 -0.812246 -1.801344 15 1 0 0.737543 -0.833466 -2.009516 16 6 0 1.018793 0.515464 1.100272 17 6 0 2.406182 0.534942 1.204894 18 6 0 3.195973 0.054965 0.165701 19 6 0 2.603864 -0.443736 -0.990639 20 6 0 1.219567 -0.462756 -1.116100 21 6 0 0.461065 0.019098 -0.064566 22 8 0 -2.113578 2.122356 0.399655 23 1 0 -2.565698 2.528659 -0.353371 24 1 0 -1.553200 2.812726 0.781084 Lowest vibrational frequency (1/cm): -37.7420 Solvent Water reopt geom: 1 1 0 -1.615357 1.200612 0.258385 2 8 0 -1.616391 -1.563314 1.446382 3 1 0 -3.626731 -0.328058 0.097007 4 1 0 -2.253395 -1.020415 1.929797 5 1 0 -3.620749 -2.055184 -0.299575 6 1 0 -3.081692 -0.874517 -1.502492 7 6 0 -3.094065 -1.113232 -0.440838 8 1 0 -1.128094 -2.029914 -0.435309 9 6 0 -1.688684 -1.257383 0.083708 10 8 0 -0.990023 0.008757 -0.186228 11 1 0 0.391237 1.100290 1.766590 12 1 0 2.868169 1.132395 1.939205 13 1 0 4.244454 0.026780 0.202441 14 1 0 3.143722 -1.093906 -1.712847 15 1 0 0.669980 -1.104296 -1.889762 16 6 0 1.004532 0.625476 1.013227 17 6 0 2.393278 0.639255 1.102069 18 6 0 3.165885 0.017826 0.126750 19 6 0 2.547857 -0.614290 -0.948348 20 6 0 1.161711 -0.626270 -1.054087 21 6 0 0.406978 -0.008607 -0.066408 22 8 0 -2.084247 2.098093 0.594966 23 1 0 -2.227144 2.704022 -0.151664 24 1 0 -1.492785 2.541177 1.227123 Lowest vibrational frequency (1/cm): -7.3892 Solvent PCMwater Gibbs free energy, B3LYP/PCMwater geom -538.0549500 Solvent Air Gibbs free energy, B3LYP/PCMwater geom -538.1363806 Solvent Air Gibbs free energy, Reoptimized geom -538.1405860 Solvent DCE Gibbs free energy, B3LYP/PCMwater geom -538.2248035 Solvent DCE Gibbs free energy, Reoptimized geom -538.2252270 Solvent HMIMPF6PGP Gibbs free energy, B3LYP/PCMwater geom -538.2238553 Solvent HMIMPF6PGP Gibbs free energy, Reoptimized geom -538.2255270 Solvent BMIMPF6 Gibbs free energy, B3LYP/PCMwater geom -538.2264662 Solvent BMIMPF6 Gibbs free energy, Reoptimized geom -538.2275810 Solvent BMIMPF6GIL Gibbs free energy, B3LYP/PCMwater geom -538.2271456 Solvent BMIMPF6GIL Gibbs free energy, Reoptimized geom -538.2270590 Solvent Water Gibbs free energy, B3LYP/PCMwater geom -538.2335352 Solvent Water Gibbs free energy, Reoptimized geom -538.2346920 ++++++++++++++++++++++++ Molecule 5a Charge 1 B3LYP/6-31+G(d,p)/PCMWater energy -538.2167268 B3LYP/6-31+G(d,p)/PCMWater coordinates: 1 1 0 -4.726760 -1.642951 -0.191826 2 1 0 -4.160460 -1.427513 -1.631070 3 8 0 -4.134628 -1.087501 -0.722834 4 6 0 0.988697 0.292468 0.354626 5 6 0 1.580154 1.000056 -0.692857 6 6 0 2.805982 0.555667 -1.196930 7 6 0 3.431416 -0.569244 -0.648264 8 6 0 2.830143 -1.254097 0.411867 9 6 0 1.600249 -0.824683 0.921430 10 1 0 1.101815 1.886196 -1.097784 11 1 0 3.275326 1.098081 -2.011779 12 1 0 4.385589 -0.905613 -1.041519 13 1 0 3.313901 -2.123779 0.845542 14 1 0 1.123036 -1.339103 1.749314 15 8 0 -0.219200 0.737408 0.921660 16 6 0 -1.352462 0.694026 0.147371 17 1 0 -1.143472 0.814570 -0.917539 18 6 0 -2.416198 1.610746 0.686199 19 1 0 -2.065125 2.639787 0.579600 20 1 0 -3.345555 1.500500 0.123936 21 1 0 -1.276980 -1.398269 -0.047309 22 1 0 -2.595781 1.400727 1.743236 23 8 0 -1.916536 -0.734384 0.270600 24 1 0 -2.883548 -0.905462 -0.194047 Solvent Air reopt geom: 1 1 0 -2.885212 -1.176744 -0.381467 2 8 0 -1.947613 -1.080079 -0.103767 3 1 0 -2.425520 1.329049 1.787882 4 1 0 -1.444942 -1.766421 -0.554437 5 1 0 -3.229047 1.303875 0.180662 6 1 0 -2.225376 2.672806 0.649175 7 6 0 -2.337549 1.584595 0.735389 8 1 0 -1.000090 0.950991 -0.936532 9 6 0 -1.139207 0.986339 0.138055 10 8 0 -0.141122 0.758109 0.883658 11 1 0 1.261776 -1.144180 1.898105 12 1 0 3.475855 -1.938898 1.076921 13 1 0 4.519610 -0.860038 -0.889348 14 1 0 3.378775 1.014224 -2.028308 15 1 0 1.189053 1.818377 -1.207885 16 6 0 1.734054 -0.698400 1.034953 17 6 0 2.969586 -1.131029 0.568317 18 6 0 3.554509 -0.523892 -0.538460 19 6 0 2.912207 0.526503 -1.184457 20 6 0 1.673573 0.974173 -0.737150 21 6 0 1.115897 0.331812 0.353166 22 8 0 -4.604898 -1.123970 -0.707827 23 1 0 -4.999344 -1.227893 -1.579983 24 1 0 -5.205371 -1.561676 -0.095040 Lowest vibrational frequency (1/cm): -3.2154 Solvent DCE reopt geom: 1 1 0 -2.835124 -0.895486 -0.227446 2 8 0 -1.952172 -0.756627 0.317887 3 1 0 -2.552391 1.398878 1.824875 4 1 0 -1.295612 -1.418577 0.029413 5 1 0 -3.319701 1.519874 0.220157 6 1 0 -2.025131 2.633857 0.665371 7 6 0 -2.385519 1.610988 0.770371 8 1 0 -1.163099 0.811278 -0.859136 9 6 0 -1.343694 0.699780 0.206990 10 8 0 -0.215328 0.684494 0.955397 11 1 0 1.232734 -1.263865 1.849177 12 1 0 3.418081 -2.006005 0.926292 13 1 0 4.368233 -0.874816 -1.062101 14 1 0 3.143308 1.002113 -2.114527 15 1 0 0.974800 1.751304 -1.182024 16 6 0 1.658883 -0.786559 0.977532 17 6 0 2.883158 -1.192261 0.455796 18 6 0 3.416030 -0.556445 -0.660573 19 6 0 2.726346 0.496518 -1.254062 20 6 0 1.505271 0.918959 -0.739126 21 6 0 0.985566 0.259930 0.366271 22 8 0 -4.105523 -1.052064 -0.931585 23 1 0 -4.090251 -1.542462 -1.766841 24 1 0 -4.829260 -1.425172 -0.406484 Lowest vibrational frequency (1/cm): -16.0915 Solvent HMIMPF6PGP reopt geom: 1 1 0 -2.835601 -0.865439 -0.273418 2 8 0 -1.986512 -0.729460 0.344702 3 1 0 -2.524381 1.395848 1.910764 4 1 0 -1.320085 -1.399122 0.106403 5 1 0 -3.324321 1.554610 0.326518 6 1 0 -1.999074 2.639618 0.758918 7 6 0 -2.375997 1.622320 0.856256 8 1 0 -1.192497 0.839622 -0.805481 9 6 0 -1.365876 0.695573 0.258178 10 8 0 -0.221068 0.651936 0.993800 11 1 0 1.305560 -1.209356 1.920548 12 1 0 3.478421 -1.939523 0.960807 13 1 0 4.331956 -0.882732 -1.111256 14 1 0 3.023138 0.912330 -2.205262 15 1 0 0.874485 1.653413 -1.235185 16 6 0 1.690284 -0.763348 1.013923 17 6 0 2.906973 -1.162810 0.470995 18 6 0 3.385773 -0.569357 -0.692095 19 6 0 2.648659 0.436308 -1.309125 20 6 0 1.434770 0.852651 -0.772699 21 6 0 0.966879 0.234972 0.379137 22 8 0 -4.012298 -1.016570 -1.078307 23 1 0 -3.911250 -1.575948 -1.861197 24 1 0 -4.778335 -1.357903 -0.595302 Lowest vibrational frequency (1/cm): -11.5127 Solvent BMIMPF6 reopt geom: 1 1 0 -2.867247 -0.878725 -0.230037 2 8 0 -1.945768 -0.727780 0.283546 3 1 0 -2.564860 1.413787 1.776226 4 1 0 -1.303279 -1.391678 -0.023522 5 1 0 -3.314838 1.544335 0.165240 6 1 0 -2.007960 2.641878 0.622992 7 6 0 -2.384447 1.625030 0.723399 8 1 0 -1.149734 0.819008 -0.888432 9 6 0 -1.351823 0.692113 0.172351 10 8 0 -0.220448 0.690980 0.938202 11 1 0 1.183281 -1.308421 1.799096 12 1 0 3.375085 -2.052551 0.893817 13 1 0 4.376767 -0.874980 -1.041706 14 1 0 3.195162 1.049016 -2.058301 15 1 0 1.017958 1.796955 -1.141262 16 6 0 1.631713 -0.810119 0.950840 17 6 0 2.859773 -1.217281 0.439253 18 6 0 3.421653 -0.556015 -0.647628 19 6 0 2.756195 0.523144 -1.221264 20 6 0 1.531561 0.945525 -0.715514 21 6 0 0.981441 0.263608 0.361357 22 8 0 -4.130884 -1.079077 -0.841897 23 1 0 -4.113825 -1.564473 -1.678369 24 1 0 -4.775873 -1.526647 -0.276762 Lowest vibrational frequency (1/cm): -22.4206 Solvent BMIMPF6GIL reopt geom: 1 1 0 -2.866039 -0.873698 -0.208179 2 8 0 -1.949142 -0.719630 0.303599 3 1 0 -2.559607 1.426728 1.794711 4 1 0 -1.306078 -1.381425 -0.009063 5 1 0 -3.313647 1.562201 0.186226 6 1 0 -2.003191 2.655344 0.641874 7 6 0 -2.381356 1.638902 0.741737 8 1 0 -1.158849 0.827516 -0.877382 9 6 0 -1.351644 0.706899 0.185815 10 8 0 -0.217474 0.702574 0.943066 11 1 0 1.182400 -1.298266 1.806363 12 1 0 3.366355 -2.056093 0.893530 13 1 0 4.363055 -0.892258 -1.052862 14 1 0 3.184249 1.031510 -2.073272 15 1 0 1.015311 1.793571 -1.149003 16 6 0 1.628203 -0.806574 0.952853 17 6 0 2.851995 -1.221244 0.437072 18 6 0 3.411031 -0.567610 -0.655867 19 6 0 2.747181 0.511445 -1.231580 20 6 0 1.526845 0.941491 -0.721851 21 6 0 0.979539 0.266734 0.360914 22 8 0 -4.138470 -1.101493 -0.819582 23 1 0 -4.109263 -1.398039 -1.740069 24 1 0 -4.701801 -1.730952 -0.347428 Lowest vibrational frequency (1/cm): -27.9689 Solvent Water reopt geom: 1 1 0 -2.927054 -0.844349 -0.255899 2 8 0 -1.985208 -0.727318 0.303029 3 1 0 -2.560299 1.417148 1.798786 4 1 0 -1.364103 -1.398418 -0.027046 5 1 0 -3.311302 1.546813 0.191604 6 1 0 -1.978084 2.621805 0.631136 7 6 0 -2.376627 1.615375 0.744007 8 1 0 -1.154988 0.788118 -0.858080 9 6 0 -1.375248 0.644449 0.196246 10 8 0 -0.226436 0.633173 0.973167 11 1 0 1.240876 -1.321476 1.825996 12 1 0 3.438736 -2.015982 0.898779 13 1 0 4.378333 -0.838741 -1.069138 14 1 0 3.126546 1.038097 -2.091685 15 1 0 0.948985 1.740482 -1.149791 16 6 0 1.664909 -0.818061 0.968505 17 6 0 2.895557 -1.199174 0.443263 18 6 0 3.422682 -0.538827 -0.661883 19 6 0 2.718109 0.513718 -1.238480 20 6 0 1.491291 0.911052 -0.717581 21 6 0 0.975245 0.231402 0.378373 22 8 0 -4.089556 -0.992365 -0.925789 23 1 0 -3.981285 -1.626777 -1.647711 24 1 0 -4.771475 -1.362512 -0.348186 Lowest vibrational frequency (1/cm): 0.0000 Solvent PCMwater Gibbs free energy, B3LYP/PCMwater geom -538.0563620 Solvent Air Gibbs free energy, B3LYP/PCMwater geom -538.1334645 Solvent Air Gibbs free energy, Reoptimized geom -538.1453600 Solvent DCE Gibbs free energy, B3LYP/PCMwater geom -538.2258139 Solvent DCE Gibbs free energy, Reoptimized geom -538.2269870 Solvent HMIMPF6PGP Gibbs free energy, B3LYP/PCMwater geom -538.2257859 Solvent HMIMPF6PGP Gibbs free energy, Reoptimized geom -538.2263380 Solvent BMIMPF6 Gibbs free energy, B3LYP/PCMwater geom -538.2288834 Solvent BMIMPF6 Gibbs free energy, Reoptimized geom -538.2286190 Solvent BMIMPF6GIL Gibbs free energy, B3LYP/PCMwater geom -538.2292580 Solvent BMIMPF6GIL Gibbs free energy, Reoptimized geom -538.2288800 Solvent Water Gibbs free energy, B3LYP/PCMwater geom -538.2375401 Solvent Water Gibbs free energy, Reoptimized geom -538.2381010 ++++++++++++++++++++++++ Molecule H2OCl-D Charge -1 B3LYP/6-31+G(d,p)/PCMWater energy -536.7899778 B3LYP/6-31+G(d,p)/PCMWater coordinates: 1 8 0 -2.024808 -0.105445 -0.000051 2 1 0 -1.048145 -0.059364 0.000604 3 1 0 -2.320887 0.809223 -0.000008 4 17 0 1.151029 0.005512 -0.000011 Solvent HMIMPF6PGP reopt geom: 1 17 0 1.107898 0.025375 0.000114 2 1 0 -2.279585 0.817904 -0.000021 3 1 0 -1.046829 -0.087293 0.000195 4 8 0 -2.024295 -0.106060 0.000246 Lowest vibrational frequency (1/cm): -0.0031 Solvent PCMwater Gibbs free energy, B3LYP/PCMwater geom -536.7916450 Solvent Air Gibbs free energy, B3LYP/PCMwater geom -536.7922756 Solvent DCE Gibbs free energy, B3LYP/PCMwater geom -536.8827433 Solvent HMIMPF6PGP Gibbs free energy, B3LYP/PCMwater geom -536.8814951 Solvent HMIMPF6PGP Gibbs free energy, Reoptimized geom -536.8345590 Solvent BMIMPF6 Gibbs free energy, B3LYP/PCMwater geom -536.8838968 Solvent BMIMPF6GIL Gibbs free energy, B3LYP/PCMwater geom -536.8843446 Solvent Water Gibbs free energy, B3LYP/PCMwater geom -536.8930467 ++++++++++++++++++++++++ Molecule H-MIMCl Charge 0 B3LYP/6-31+G(d,p)/PCMWater energy -726.4094161 B3LYP/6-31+G(d,p)/PCMWater coordinates: 1 1 0 0.427724 -1.828675 -0.000187 2 6 0 0.624183 -0.768500 -0.000023 3 7 0 -0.297003 0.196087 -0.000120 4 7 0 1.837132 -0.200397 0.000047 5 6 0 0.334382 1.420636 -0.000004 6 6 0 1.677875 1.175191 0.000033 7 6 0 3.120230 -0.911463 0.000024 8 1 0 -0.213097 2.348940 -0.000059 9 1 0 2.522034 1.845552 0.000039 10 1 0 3.684086 -0.639490 -0.893362 11 1 0 3.684080 -0.639621 0.893453 12 1 0 2.928409 -1.983366 -0.000054 13 17 0 -3.354127 -0.270805 0.000031 14 1 0 -1.334004 0.035327 -0.000038 Solvent Air reopt geom: 1 1 0 -1.903201 -0.051840 -0.000091 2 17 0 -3.236069 -0.320231 0.000130 3 1 0 2.926312 -1.978172 -0.000036 4 1 0 3.721993 -0.671476 0.887917 5 1 0 3.722179 -0.671374 -0.887676 6 1 0 2.579956 1.853669 0.000083 7 1 0 -0.132112 2.362141 -0.000008 8 6 0 3.139458 -0.912644 0.000044 9 6 0 1.735354 1.188697 0.000005 10 6 0 0.389406 1.421287 -0.000049 11 7 0 1.884938 -0.180494 -0.000062 12 7 0 -0.281257 0.225819 -0.000157 13 6 0 0.639267 -0.712385 -0.000141 14 1 0 0.455679 -1.773581 -0.000178 Lowest vibrational frequency (1/cm): -4.2645 Solvent DCE reopt geom: 1 1 0 -1.332149 0.040163 -0.000054 2 17 0 -3.297509 -0.291083 -0.000087 3 1 0 2.911322 -1.977405 -0.000017 4 1 0 3.670762 -0.641414 0.889265 5 1 0 3.670772 -0.641398 -0.889268 6 1 0 2.518743 1.838320 0.000053 7 1 0 -0.207023 2.344743 0.000021 8 6 0 3.105212 -0.909324 -0.000007 9 6 0 1.674935 1.173012 0.000023 10 6 0 0.338692 1.419423 0.000007 11 7 0 1.830041 -0.198061 -0.000008 12 7 0 -0.291995 0.200869 -0.000034 13 6 0 0.621637 -0.760648 -0.000042 14 1 0 0.428464 -1.817781 -0.000072 Lowest vibrational frequency (1/cm): -2.8118 Solvent HMIMPF6PGP reopt geom: 1 1 0 -1.333933 0.039939 -0.000054 2 17 0 -3.289841 -0.294011 -0.000089 3 1 0 2.909362 -1.977629 -0.000016 4 1 0 3.670822 -0.643124 0.889081 5 1 0 3.670830 -0.643112 -0.889087 6 1 0 2.518063 1.839837 0.000054 7 1 0 -0.207181 2.345111 0.000021 8 6 0 3.104394 -0.909711 -0.000007 9 6 0 1.674782 1.173882 0.000024 10 6 0 0.338666 1.419871 0.000007 11 7 0 1.830128 -0.197337 -0.000007 12 7 0 -0.292532 0.201586 -0.000034 13 6 0 0.621386 -0.759443 -0.000042 14 1 0 0.426958 -1.816443 -0.000072 Lowest vibrational frequency (1/cm): -7.0989 Solvent BMIMPF6 reopt geom: 1 1 0 -1.331066 0.038912 -0.000054 2 17 0 -3.300909 -0.289095 -0.000092 3 1 0 2.910711 -1.977302 -0.000014 4 1 0 3.671488 -0.641992 0.889011 5 1 0 3.671494 -0.641983 -0.889021 6 1 0 2.517847 1.839623 0.000054 7 1 0 -0.207449 2.344116 0.000023 8 6 0 3.105488 -0.909394 -0.000008 9 6 0 1.674732 1.173497 0.000024 10 6 0 0.338714 1.419099 0.000008 11 7 0 1.830704 -0.197677 -0.000008 12 7 0 -0.291895 0.200144 -0.000032 13 6 0 0.622781 -0.760677 -0.000042 14 1 0 0.429264 -1.817854 -0.000070 Lowest vibrational frequency (1/cm): -9.6856 Solvent BMIMPF6GIL reopt geom: 1 1 0 -1.330904 0.039108 -0.000054 2 17 0 -3.301948 -0.288925 -0.000091 3 1 0 2.911187 -1.977308 -0.000014 4 1 0 3.671465 -0.641702 0.889074 5 1 0 3.671472 -0.641692 -0.889083 6 1 0 2.518014 1.839329 0.000054 7 1 0 -0.207325 2.344158 0.000023 8 6 0 3.105574 -0.909312 -0.000008 9 6 0 1.674787 1.173297 0.000024 10 6 0 0.338753 1.419056 0.000008 11 7 0 1.830626 -0.197842 -0.000008 12 7 0 -0.291814 0.200130 -0.000033 13 6 0 0.622696 -0.760844 -0.000042 14 1 0 0.429321 -1.818037 -0.000071 Lowest vibrational frequency (1/cm): -9.6562 Solvent Water reopt geom: 1 1 0 -1.324363 0.031759 -0.000058 2 17 0 -3.334150 -0.267541 -0.000069 3 1 0 2.914583 -1.976330 -0.000011 4 1 0 3.675806 -0.639914 0.888306 5 1 0 3.675808 -0.639905 -0.888314 6 1 0 2.514282 1.842193 0.000066 7 1 0 -0.209237 2.339673 0.000013 8 6 0 3.110625 -0.909005 -0.000006 9 6 0 1.673319 1.173727 0.000030 10 6 0 0.338275 1.415803 0.000003 11 7 0 1.833704 -0.198418 -0.000002 12 7 0 -0.291947 0.193662 -0.000047 13 6 0 0.628647 -0.764346 -0.000050 14 1 0 0.436551 -1.821943 -0.000083 Lowest vibrational frequency (1/cm): -61.6782 Solvent PCMwater Gibbs free energy, B3LYP/PCMwater geom -726.3304620 Solvent Air Gibbs free energy, B3LYP/PCMwater geom -726.3872805 Solvent Air Gibbs free energy, Reoptimized geom -726.4053520 Solvent DCE Gibbs free energy, B3LYP/PCMwater geom -726.4428793 Solvent DCE Gibbs free energy, Reoptimized geom -726.4425710 Solvent HMIMPF6PGP Gibbs free energy, B3LYP/PCMwater geom -726.4377591 Solvent HMIMPF6PGP Gibbs free energy, Reoptimized geom -726.4375530 Solvent BMIMPF6 Gibbs free energy, B3LYP/PCMwater geom -726.4383464 Solvent BMIMPF6 Gibbs free energy, Reoptimized geom -726.4381200 Solvent BMIMPF6GIL Gibbs free energy, B3LYP/PCMwater geom -726.4398218 Solvent BMIMPF6GIL Gibbs free energy, Reoptimized geom -726.4381140 Solvent Water Gibbs free energy, B3LYP/PCMwater geom -726.4354072 Solvent Water Gibbs free energy, Reoptimized geom -726.4359250 ++++++++++++++++++++++++ Molecule 1c Charge 0 B3LYP/6-31+G(d,p)/PCMWater energy -692.4142262 B3LYP/6-31+G(d,p)/PCMWater coordinates: 1 6 0 2.484728 0.175410 0.131487 2 6 0 2.633671 -1.208478 -0.025791 3 6 0 3.921445 -1.751010 -0.131855 4 6 0 5.051844 -0.933944 -0.081447 5 6 0 4.889531 0.449167 0.078189 6 6 0 3.615953 1.004754 0.184228 7 1 0 1.772791 -1.864946 -0.064481 8 1 0 4.030342 -2.824930 -0.253674 9 1 0 6.044908 -1.364383 -0.164321 10 1 0 5.758841 1.099120 0.119622 11 1 0 3.478138 2.074567 0.307172 12 8 0 1.274191 0.810753 0.249458 13 6 0 0.067687 0.044028 0.149043 14 1 0 -0.002314 -0.670346 0.977865 15 1 0 0.044246 -0.498673 -0.803903 16 6 0 -1.086711 1.046654 0.212363 17 1 0 -1.029434 1.569235 1.177299 18 8 0 -0.971807 1.997302 -0.853586 19 1 0 -0.061395 2.330295 -0.841122 20 6 0 -2.423689 0.341833 0.111791 21 6 0 -3.182923 0.109955 1.266690 22 6 0 -2.905437 -0.117208 -1.123473 23 6 0 -4.400678 -0.573835 1.193278 24 1 0 -2.823048 0.469526 2.227426 25 6 0 -4.125262 -0.795042 -1.199456 26 1 0 -2.330565 0.067323 -2.025608 27 6 0 -4.875041 -1.027566 -0.041086 28 1 0 -4.979250 -0.743898 2.096592 29 1 0 -4.490025 -1.141419 -2.162219 30 1 0 -5.823014 -1.554217 -0.101393 Solvent Air reopt geom: 1 1 0 -5.993301 -1.238430 -0.297049 2 1 0 -4.024952 -2.427064 -1.214225 3 1 0 -5.667954 0.849938 0.998348 4 6 0 -4.997386 -0.849966 -0.132158 5 1 0 -1.771122 -1.550873 -0.852014 6 6 0 -3.893757 -1.516554 -0.645058 7 1 0 -3.396009 1.731205 1.367759 8 6 0 -4.813892 0.322231 0.595451 9 6 0 -2.611949 -1.015199 -0.434317 10 6 0 -3.535325 0.815988 0.808029 11 6 0 -2.416739 0.154680 0.295952 12 1 0 -0.142497 2.415883 0.118694 13 8 0 -1.016076 2.044497 -0.047561 14 1 0 -0.940779 0.874472 1.649909 15 6 0 -1.052726 0.755344 0.564517 16 1 0 0.096695 -0.195676 -0.998883 17 1 0 0.102971 -1.076462 0.554925 18 6 0 0.120615 -0.087919 0.088389 19 8 0 1.294157 0.617917 0.480122 20 1 0 3.445943 1.801135 1.082390 21 1 0 5.746364 1.054799 0.554002 22 1 0 6.111822 -1.060471 -0.693382 23 1 0 4.157201 -2.407066 -1.397806 24 1 0 1.879454 -1.672259 -0.876921 25 6 0 3.618833 0.882946 0.538464 26 6 0 4.901773 0.456675 0.239029 27 6 0 5.109234 -0.730421 -0.460769 28 6 0 4.012991 -1.482747 -0.854369 29 6 0 2.715430 -1.068030 -0.560519 30 6 0 2.518704 0.121458 0.138140 Lowest vibrational frequency (1/cm): -19.7737 Solvent DCE reopt geom: 1 1 0 -5.998695 -1.129403 -0.502596 2 1 0 -4.038937 -2.605029 -0.861069 3 1 0 -5.656395 1.155208 0.400967 4 6 0 -5.002287 -0.780567 -0.265694 5 1 0 -1.786970 -1.823465 -0.332338 6 6 0 -3.903981 -1.606962 -0.465261 7 1 0 -3.388293 1.946941 0.932526 8 6 0 -4.808926 0.501608 0.240408 9 6 0 -2.620759 -1.157028 -0.163390 10 6 0 -3.529218 0.948666 0.543053 11 6 0 -2.416019 0.126296 0.344830 12 1 0 -0.095376 2.346697 0.569643 13 8 0 -0.965588 2.018830 0.312114 14 1 0 -0.957187 0.613482 1.822030 15 6 0 -1.045876 0.652999 0.728979 16 1 0 0.086619 -0.125599 -0.940827 17 1 0 0.105997 -1.169878 0.506315 18 6 0 0.119081 -0.138470 0.150936 19 8 0 1.303038 0.516108 0.614056 20 1 0 3.461133 1.677301 1.255839 21 1 0 5.748039 1.034053 0.565622 22 1 0 6.097193 -0.933933 -0.910061 23 1 0 4.135212 -2.241258 -1.674551 24 1 0 1.867404 -1.609342 -0.992046 25 6 0 3.623406 0.821530 0.614307 26 6 0 4.901189 0.453918 0.222898 27 6 0 5.099147 -0.650198 -0.605475 28 6 0 3.998645 -1.380740 -1.032540 29 6 0 2.706735 -1.024784 -0.647916 30 6 0 2.519389 0.083048 0.178329 Lowest vibrational frequency (1/cm): -39.1398 Solvent HMIMPF6PGP reopt geom: 1 1 0 -5.988515 -1.196133 -0.428162 2 1 0 -4.012787 -2.653259 -0.772592 3 1 0 -5.667292 1.114379 0.415272 4 6 0 -4.994525 -0.828108 -0.211135 5 1 0 -1.767530 -1.830360 -0.288047 6 6 0 -3.887229 -1.644100 -0.402746 7 1 0 -3.405760 1.949046 0.901713 8 6 0 -4.813022 0.468157 0.261303 9 6 0 -2.607380 -1.170156 -0.125875 10 6 0 -3.536336 0.939678 0.538508 11 6 0 -2.414064 0.128009 0.348435 12 1 0 -0.149759 2.408625 0.570095 13 8 0 -0.998521 2.047364 0.288411 14 1 0 -0.933463 0.642858 1.796008 15 6 0 -1.046049 0.680047 0.705447 16 1 0 0.072526 -0.065829 -0.987600 17 1 0 0.120072 -1.128168 0.445969 18 6 0 0.119273 -0.092648 0.103485 19 8 0 1.304872 0.561841 0.560744 20 1 0 3.472913 1.666434 1.261147 21 1 0 5.759903 0.979851 0.613564 22 1 0 6.097438 -0.978055 -0.877846 23 1 0 4.124133 -2.228992 -1.703970 24 1 0 1.856730 -1.553996 -1.064545 25 6 0 3.630588 0.815359 0.612258 26 6 0 4.908021 0.423732 0.244617 27 6 0 5.099515 -0.674971 -0.592199 28 6 0 3.992677 -1.373941 -1.053694 29 6 0 2.700900 -0.993714 -0.693141 30 6 0 2.520393 0.107075 0.143667 Lowest vibrational frequency (1/cm): -46.8631 Solvent BMIMPF6 reopt geom: 1 1 0 -5.985853 -1.208701 -0.414322 2 1 0 -4.009219 -2.670666 -0.732217 3 1 0 -5.666903 1.113396 0.397920 4 6 0 -4.992498 -0.837657 -0.199624 5 1 0 -1.765187 -1.841423 -0.252064 6 6 0 -3.884581 -1.656382 -0.376411 7 1 0 -3.407103 1.954529 0.879537 8 6 0 -4.812306 0.465050 0.255219 9 6 0 -2.605460 -1.178784 -0.102563 10 6 0 -3.536226 0.940446 0.529284 11 6 0 -2.413456 0.126228 0.353535 12 1 0 -0.152164 2.411512 0.562271 13 8 0 -1.000591 2.048260 0.281975 14 1 0 -0.930039 0.650665 1.795508 15 6 0 -1.045830 0.682398 0.705259 16 1 0 0.069401 -0.066334 -0.988273 17 1 0 0.123403 -1.124278 0.447984 18 6 0 0.119051 -0.089959 0.102714 19 8 0 1.304796 0.568676 0.554700 20 1 0 3.473913 1.674964 1.248820 21 1 0 5.760187 0.986004 0.600180 22 1 0 6.095199 -0.976212 -0.886246 23 1 0 4.120384 -2.228885 -1.706391 24 1 0 1.853900 -1.551695 -1.065502 25 6 0 3.630741 0.822006 0.602186 26 6 0 4.907688 0.429107 0.233902 27 6 0 5.097751 -0.672036 -0.600126 28 6 0 3.990043 -1.372037 -1.058287 29 6 0 2.698791 -0.990646 -0.696979 30 6 0 2.519889 0.112482 0.137096 Lowest vibrational frequency (1/cm): -43.9549 Solvent BMIMPF6GIL reopt geom: 1 1 0 -5.987751 -1.195602 -0.433921 2 1 0 -4.012268 -2.655685 -0.768472 3 1 0 -5.666640 1.116944 0.404287 4 6 0 -4.993999 -0.827911 -0.215152 5 1 0 -1.767601 -1.833653 -0.279860 6 6 0 -3.886825 -1.645522 -0.401286 7 1 0 -3.405906 1.950675 0.895093 8 6 0 -4.812555 0.469518 0.254243 9 6 0 -2.607219 -1.172065 -0.122210 10 6 0 -3.536063 0.940612 0.533669 11 6 0 -2.413919 0.127422 0.348846 12 1 0 -0.152104 2.409557 0.582667 13 8 0 -0.997773 2.046960 0.293325 14 1 0 -0.934524 0.639835 1.798612 15 6 0 -1.046072 0.678712 0.708084 16 1 0 0.073611 -0.064419 -0.985543 17 1 0 0.119346 -1.129513 0.445708 18 6 0 0.119316 -0.093356 0.105497 19 8 0 1.305268 0.559584 0.564932 20 1 0 3.473731 1.665242 1.263461 21 1 0 5.760170 0.981124 0.611551 22 1 0 6.096940 -0.974863 -0.882790 23 1 0 4.123160 -2.226575 -1.707146 24 1 0 1.856124 -1.554144 -1.063195 25 6 0 3.630887 0.814921 0.613397 26 6 0 4.908157 0.424705 0.243290 27 6 0 5.099204 -0.672897 -0.595200 28 6 0 3.992086 -1.372308 -1.055725 29 6 0 2.700507 -0.993532 -0.692726 30 6 0 2.520435 0.106261 0.145652 Lowest vibrational frequency (1/cm): -44.9691 Solvent Water reopt geom: 1 1 0 -5.962391 -1.308438 0.248118 2 1 0 -5.625927 0.687450 -1.186670 3 1 0 -4.019057 -2.307272 1.419807 4 6 0 -4.976228 -0.878963 0.133487 5 1 0 -3.387039 1.660971 -1.443798 6 6 0 -4.786231 0.239785 -0.671804 7 1 0 -1.791872 -1.344906 1.167805 8 6 0 -3.886911 -1.437426 0.790318 9 6 0 -3.518893 0.790420 -0.817763 10 6 0 -2.616668 -0.886840 0.641765 11 6 0 -2.414371 0.233935 -0.165803 12 1 0 -0.106398 1.845153 -1.739442 13 8 0 -0.931709 1.350315 -1.676352 14 1 0 -1.016814 1.765209 0.340705 15 6 0 -1.056374 0.893595 -0.322217 16 1 0 0.146669 -0.875017 -0.630312 17 1 0 0.045228 -0.345119 1.068366 18 6 0 0.114875 -0.009150 0.034269 19 8 0 1.298099 0.778800 -0.131132 20 1 0 3.482142 2.030763 -0.437776 21 1 0 5.762239 1.140564 -0.083770 22 1 0 6.081220 -1.213051 0.646093 23 1 0 4.095948 -2.648997 1.016231 24 1 0 1.834403 -1.772605 0.669043 25 6 0 3.630937 1.007885 -0.119341 26 6 0 4.905455 0.500870 0.081291 27 6 0 5.086203 -0.819523 0.491173 28 6 0 3.972414 -1.622534 0.697085 29 6 0 2.683499 -1.128626 0.500551 30 6 0 2.515275 0.192781 0.089160 Lowest vibrational frequency (1/cm): -46.8929 Solvent PCMwater Gibbs free energy, B3LYP/PCMwater geom -692.2099880 Solvent Air Gibbs free energy, B3LYP/PCMwater geom -692.3929312 Solvent Air Gibbs free energy, Reoptimized geom -692.3883360 Solvent DCE Gibbs free energy, B3LYP/PCMwater geom -692.4138616 Solvent DCE Gibbs free energy, Reoptimized geom -692.4102100 Solvent HMIMPF6PGP Gibbs free energy, B3LYP/PCMwater geom -692.4085516 Solvent HMIMPF6PGP Gibbs free energy, Reoptimized geom -692.4049800 Solvent BMIMPF6 Gibbs free energy, B3LYP/PCMwater geom -692.4080224 Solvent BMIMPF6 Gibbs free energy, Reoptimized geom -692.4041110 Solvent BMIMPF6GIL Gibbs free energy, B3LYP/PCMwater geom -692.4097458 Solvent BMIMPF6GIL Gibbs free energy, Reoptimized geom -692.4041120 Solvent Water Gibbs free energy, B3LYP/PCMwater geom -692.4040318 Solvent Water Gibbs free energy, Reoptimized geom -692.4000930 ++++++++++++++++++++++++ Molecule t23a Charge 1 B3LYP/6-31+G(d,p)/PCMWater energy -538.1463789 B3LYP/6-31+G(d,p)/PCMWater coordinates: 1 6 0 -0.952313 -0.485704 0.097915 2 6 0 -1.260020 0.782287 0.598318 3 6 0 -2.564333 1.271870 0.448528 4 6 0 -3.545198 0.514269 -0.193042 5 6 0 -3.217404 -0.752882 -0.691773 6 6 0 -1.925296 -1.256685 -0.548355 7 1 0 -0.518612 1.396334 1.095410 8 1 0 -2.802502 2.257069 0.837900 9 1 0 -4.551903 0.903916 -0.305199 10 1 0 -3.969734 -1.354012 -1.193461 11 1 0 -1.657471 -2.237960 -0.926412 12 8 0 0.296252 -1.081460 0.189821 13 6 0 1.310179 -0.445887 0.903001 14 1 0 1.030740 -0.064674 1.896807 15 1 0 1.639081 0.584416 0.385525 16 6 0 2.555143 -1.086663 0.875683 17 1 0 2.745488 -1.966558 0.270411 18 1 0 3.340217 -0.728961 1.531855 19 8 0 3.844860 -0.039205 -0.871536 20 1 0 3.832362 -0.559742 -1.690294 21 1 0 4.776768 0.011011 -0.606797 22 8 0 2.049045 1.955221 -0.363338 23 1 0 2.800681 1.569794 -0.856760 24 1 0 1.409084 2.269298 -1.020198 Solvent Air reopt geom: 1 1 0 1.364284 2.678377 -0.691978 2 1 0 2.610010 1.869292 -1.131149 3 8 0 2.046579 2.074544 -0.375717 4 1 0 4.675872 -0.325275 -0.900007 5 1 0 3.536429 -0.933486 -1.733170 6 8 0 3.713636 -0.360553 -0.975986 7 1 0 3.371031 -0.585249 1.582150 8 1 0 2.747682 -2.019541 0.579674 9 6 0 2.582299 -1.036356 0.997023 10 1 0 1.647768 0.619330 0.394901 11 1 0 1.077684 0.043739 1.905615 12 6 0 1.345631 -0.380007 0.921198 13 8 0 0.351159 -1.052953 0.258774 14 1 0 -1.508544 -2.169396 -1.035066 15 1 0 -3.812461 -1.318826 -1.374754 16 1 0 -4.489895 0.853419 -0.390102 17 1 0 -2.855580 2.158967 0.930372 18 1 0 -0.581088 1.334116 1.270213 19 6 0 -1.817427 -1.221729 -0.617719 20 6 0 -3.104773 -0.737789 -0.800337 21 6 0 -3.485715 0.481241 -0.248185 22 6 0 -2.568224 1.213857 0.491078 23 6 0 -1.269936 0.743881 0.683903 24 6 0 -0.911308 -0.474513 0.123280 Lowest vibrational frequency (1/cm): -229.6913 Solvent DCE reopt geom: 1 1 0 1.371086 2.319684 -0.960769 2 1 0 2.741795 1.587121 -0.899560 3 8 0 2.049389 1.994676 -0.351966 4 1 0 4.749841 -0.037765 -0.734127 5 1 0 3.750346 -0.611636 -1.756879 6 8 0 3.807616 -0.070866 -0.955434 7 1 0 3.333014 -0.693176 1.559419 8 1 0 2.751386 -1.967403 0.334150 9 6 0 2.550806 -1.082371 0.922454 10 1 0 1.644775 0.569903 0.447687 11 1 0 1.043210 -0.063752 1.939970 12 6 0 1.309302 -0.452944 0.947582 13 8 0 0.297134 -1.082415 0.244139 14 1 0 -1.619866 -2.221568 -0.924014 15 1 0 -3.909829 -1.335940 -1.252169 16 1 0 -4.510290 0.908834 -0.375240 17 1 0 -2.804376 2.241242 0.828285 18 1 0 -0.544813 1.375409 1.161874 19 6 0 -1.894885 -1.245714 -0.548239 20 6 0 -3.174408 -0.741505 -0.726784 21 6 0 -3.512547 0.517010 -0.234443 22 6 0 -2.555528 1.262631 0.440142 23 6 0 -1.264306 0.771638 0.629288 24 6 0 -0.943738 -0.486003 0.128644 Lowest vibrational frequency (1/cm): -238.5425 Solvent HMIMPF6PGP reopt geom: 1 1 0 1.418931 2.329676 -0.931464 2 1 0 2.783950 1.585527 -0.870697 3 8 0 2.087804 1.988288 -0.322794 4 1 0 4.760898 -0.064486 -0.692161 5 1 0 3.766860 -0.621334 -1.727819 6 8 0 3.824327 -0.073602 -0.932970 7 1 0 3.331489 -0.702160 1.525132 8 1 0 2.732677 -1.962506 0.295033 9 6 0 2.546464 -1.075068 0.883323 10 1 0 1.646841 0.591567 0.409539 11 1 0 1.043905 -0.046736 1.903116 12 6 0 1.310829 -0.439023 0.913499 13 8 0 0.294346 -1.068498 0.210822 14 1 0 -1.636961 -2.225421 -0.917048 15 1 0 -3.936476 -1.353213 -1.210301 16 1 0 -4.533643 0.892742 -0.335303 17 1 0 -2.813777 2.241772 0.829026 18 1 0 -0.539599 1.389959 1.121112 19 6 0 -1.910138 -1.248511 -0.542451 20 6 0 -3.195061 -0.751972 -0.701331 21 6 0 -3.531409 0.507242 -0.209853 22 6 0 -2.566538 1.261898 0.443015 23 6 0 -1.269669 0.778874 0.611581 24 6 0 -0.950935 -0.479923 0.113003 Lowest vibrational frequency (1/cm): -263.8029 Solvent BMIMPF6 reopt geom: 1 1 0 1.340636 2.221289 -1.005895 2 1 0 2.743073 1.561004 -0.884369 3 8 0 2.021261 1.964018 -0.369606 4 1 0 4.758236 -0.015403 -0.655389 5 1 0 3.798116 -0.591579 -1.711511 6 8 0 3.827749 -0.042245 -0.916451 7 1 0 3.338325 -0.695512 1.528653 8 1 0 2.745912 -1.950765 0.290196 9 6 0 2.553146 -1.072045 0.889331 10 1 0 1.638739 0.579047 0.409953 11 1 0 1.048528 -0.050160 1.918557 12 6 0 1.312136 -0.449287 0.931868 13 8 0 0.292922 -1.086422 0.237693 14 1 0 -1.632270 -2.215877 -0.932975 15 1 0 -3.920941 -1.321885 -1.245875 16 1 0 -4.512563 0.917998 -0.351840 17 1 0 -2.796651 2.240945 0.848730 18 1 0 -0.531968 1.368063 1.156913 19 6 0 -1.902714 -1.241360 -0.550149 20 6 0 -3.181713 -0.732757 -0.719827 21 6 0 -3.514912 0.523402 -0.218234 22 6 0 -2.552365 1.263512 0.454688 23 6 0 -1.261506 0.768653 0.633433 24 6 0 -0.946060 -0.487541 0.126115 Lowest vibrational frequency (1/cm): -267.6326 Solvent BMIMPF6GIL reopt geom: 1 1 0 1.420563 2.316784 -0.936972 2 1 0 2.788332 1.578658 -0.867018 3 8 0 2.090316 1.985304 -0.323660 4 1 0 4.764919 -0.061828 -0.685821 5 1 0 3.776222 -0.619165 -1.726374 6 8 0 3.830284 -0.067332 -0.934138 7 1 0 3.329325 -0.701599 1.524596 8 1 0 2.732763 -1.958282 0.289274 9 6 0 2.544580 -1.074509 0.882439 10 1 0 1.648928 0.590181 0.408143 11 1 0 1.040891 -0.044761 1.901924 12 6 0 1.308905 -0.440014 0.914166 13 8 0 0.292120 -1.068492 0.210087 14 1 0 -1.639036 -2.223466 -0.920516 15 1 0 -3.938350 -1.350522 -1.212475 16 1 0 -4.535527 0.894086 -0.333335 17 1 0 -2.815057 2.241068 0.833108 18 1 0 -0.540763 1.388289 1.123312 19 6 0 -1.912060 -1.247209 -0.543990 20 6 0 -3.196993 -0.750263 -0.702163 21 6 0 -3.533318 0.508195 -0.208462 22 6 0 -2.568130 1.261647 0.445632 23 6 0 -1.271305 0.778248 0.613328 24 6 0 -0.952494 -0.479926 0.112921 Lowest vibrational frequency (1/cm): -268.5325 Solvent Water reopt geom: 1 1 0 1.233549 2.035537 -1.037647 2 1 0 2.678259 1.495641 -0.860989 3 8 0 1.943480 1.933036 -0.390336 4 1 0 4.721920 0.080532 -0.521142 5 1 0 3.901158 -0.610050 -1.621545 6 8 0 3.839005 0.039767 -0.910012 7 1 0 3.355822 -0.706448 1.488339 8 1 0 2.768488 -1.907417 0.195779 9 6 0 2.570177 -1.062165 0.838775 10 1 0 1.626178 0.581915 0.412273 11 1 0 1.054221 -0.094277 1.919048 12 6 0 1.321333 -0.464889 0.924274 13 8 0 0.296616 -1.101024 0.217851 14 1 0 -1.659940 -2.216868 -0.925598 15 1 0 -3.940136 -1.298127 -1.219284 16 1 0 -4.496569 0.954125 -0.333800 17 1 0 -2.750670 2.265421 0.838855 18 1 0 -0.492972 1.366275 1.126985 19 6 0 -1.913806 -1.236980 -0.545554 20 6 0 -3.188744 -0.714324 -0.704891 21 6 0 -3.502179 0.549029 -0.207974 22 6 0 -2.523081 1.282360 0.449067 23 6 0 -1.236192 0.773708 0.616456 24 6 0 -0.940801 -0.489686 0.115079 Lowest vibrational frequency (1/cm): -311.8964 Solvent PCMwater Gibbs free energy, B3LYP/PCMwater geom -537.9913970 Solvent Air Gibbs free energy, B3LYP/PCMwater geom -538.0687186 Solvent Air Gibbs free energy, Reoptimized geom -538.0731300 Solvent DCE Gibbs free energy, B3LYP/PCMwater geom -538.1636610 Solvent DCE Gibbs free energy, Reoptimized geom -538.1652750 Solvent HMIMPF6PGP Gibbs free energy, B3LYP/PCMwater geom -538.1624638 Solvent HMIMPF6PGP Gibbs free energy, Reoptimized geom -538.1631060 Solvent BMIMPF6 Gibbs free energy, B3LYP/PCMwater geom -538.1650415 Solvent BMIMPF6 Gibbs free energy, Reoptimized geom -538.1658440 Solvent BMIMPF6GIL Gibbs free energy, B3LYP/PCMwater geom -538.1659314 Solvent BMIMPF6GIL Gibbs free energy, Reoptimized geom -538.1682240 Solvent Water Gibbs free energy, B3LYP/PCMwater geom -538.1710690 Solvent Water Gibbs free energy, Reoptimized geom -538.1733030 ++++++++++++++++++++++++ Molecule 9b Charge 1 B3LYP/6-31+G(d,p)/PCMWater energy -461.7568205 B3LYP/6-31+G(d,p)/PCMWater coordinates: 1 1 0 1.307188 -1.670557 -1.056166 2 8 0 1.841638 -0.857487 -1.149559 3 1 0 3.171327 1.291520 -0.935600 4 1 0 1.001269 1.405619 1.227743 5 1 0 4.422413 0.116285 -0.457868 6 1 0 3.597057 1.018751 0.805704 7 6 0 3.454602 0.562712 -0.175206 8 1 0 2.503979 -1.237883 0.743309 9 6 0 2.512560 -0.554753 -0.102874 10 8 0 0.789926 0.460766 1.161317 11 1 0 -0.637323 2.292855 -0.189085 12 1 0 -2.884500 1.887938 -1.160816 13 1 0 -3.964202 -0.344681 -0.936774 14 1 0 -2.788299 -2.165056 0.290021 15 1 0 -0.555156 -1.745571 1.305279 16 6 0 -1.114432 1.322630 -0.082613 17 6 0 -2.378629 1.087550 -0.629745 18 6 0 -2.984827 -0.166837 -0.504272 19 6 0 -2.323511 -1.189806 0.183056 20 6 0 -1.065221 -0.965818 0.748284 21 6 0 -0.471585 0.291746 0.608403 Solvent Air reopt geom: 1 6 0 -0.741937 0.566970 1.056442 2 6 0 -0.836242 -0.804244 0.779326 3 6 0 -1.736234 -1.248778 -0.198455 4 6 0 -2.509156 -0.341420 -0.907358 5 6 0 -2.403402 1.017033 -0.618286 6 6 0 -1.522817 1.478695 0.352628 7 1 0 -0.320816 -1.507951 1.422060 8 1 0 -1.831495 -2.309810 -0.384920 9 1 0 -3.201234 -0.685702 -1.661522 10 1 0 -3.012534 1.729958 -1.156651 11 1 0 -1.451227 2.537549 0.567155 12 8 0 0.172822 0.941774 1.998354 13 6 0 2.414178 -0.301427 -0.189892 14 1 0 2.196344 -0.062817 0.854268 15 6 0 3.766162 -0.198006 -0.715599 16 1 0 4.132824 0.818101 -0.527222 17 1 0 4.416377 -0.843053 -0.111614 18 1 0 0.048810 1.863607 2.251440 19 1 0 3.830363 -0.452230 -1.768869 20 8 0 1.462423 -0.660210 -0.920039 21 1 0 0.561066 -0.698117 -0.428706 Lowest vibrational frequency (1/cm): -3.8334 Solvent DCE reopt geom: 1 6 0 -0.493223 0.330201 0.581691 2 6 0 -1.046578 -0.938418 0.722409 3 6 0 -2.305639 -1.190557 0.189082 4 6 0 -3.007364 -0.187671 -0.472619 5 6 0 -2.440856 1.076660 -0.601886 6 6 0 -1.179291 1.341831 -0.082013 7 1 0 -0.502827 -1.706257 1.256658 8 1 0 -2.740892 -2.174570 0.300209 9 1 0 -3.987880 -0.388460 -0.881407 10 1 0 -2.978871 1.863858 -1.112634 11 1 0 -0.733684 2.323443 -0.184154 12 8 0 0.763243 0.537678 1.111630 13 6 0 2.533113 -0.563292 -0.122758 14 1 0 2.455812 -1.252207 0.711785 15 6 0 3.511210 0.509347 -0.128924 16 1 0 3.616227 0.949227 0.860558 17 1 0 4.470665 0.013424 -0.345640 18 1 0 0.974817 1.483130 1.090973 19 1 0 3.318360 1.248463 -0.902204 20 8 0 1.887656 -0.820872 -1.188332 21 1 0 1.320273 -1.615034 -1.109888 Lowest vibrational frequency (1/cm): -36.9373 Solvent HMIMPF6PGP reopt geom: 1 6 0 -0.476514 0.334066 0.582389 2 6 0 -1.022024 -0.941006 0.688067 3 6 0 -2.279198 -1.188000 0.148552 4 6 0 -2.987508 -0.173262 -0.486985 5 6 0 -2.428854 1.097411 -0.583070 6 6 0 -1.169315 1.357215 -0.055921 7 1 0 -0.475244 -1.718958 1.204031 8 1 0 -2.707360 -2.177658 0.234551 9 1 0 -3.966871 -0.369626 -0.900592 10 1 0 -2.972360 1.894057 -1.072898 11 1 0 -0.729094 2.343666 -0.130309 12 8 0 0.776169 0.534359 1.121404 13 6 0 2.518916 -0.580929 -0.095964 14 1 0 2.483683 -1.243851 0.761761 15 6 0 3.467643 0.517067 -0.162043 16 1 0 3.565405 1.004022 0.806040 17 1 0 4.440414 0.046128 -0.369925 18 1 0 0.994619 1.477205 1.108262 19 1 0 3.238537 1.216251 -0.961872 20 8 0 1.855770 -0.894331 -1.133517 21 1 0 1.307460 -1.693903 -1.009423 Lowest vibrational frequency (1/cm): -31.5492 Solvent BMIMPF6 reopt geom: 1 6 0 -0.483647 0.305699 0.585623 2 6 0 -1.064672 -0.947302 0.753004 3 6 0 -2.328724 -1.183368 0.225048 4 6 0 -3.008349 -0.180883 -0.460463 5 6 0 -2.413842 1.066897 -0.618894 6 6 0 -1.147395 1.315691 -0.102909 7 1 0 -0.536130 -1.715186 1.301642 8 1 0 -2.785863 -2.154691 0.358244 9 1 0 -3.993054 -0.369385 -0.865057 10 1 0 -2.933653 1.853593 -1.149021 11 1 0 -0.677456 2.283419 -0.225579 12 8 0 0.775475 0.497888 1.112733 13 6 0 2.524916 -0.552083 -0.148084 14 1 0 2.456012 -1.269329 0.662697 15 6 0 3.489849 0.533765 -0.114669 16 1 0 3.559302 0.960752 0.883598 17 1 0 4.461622 0.057189 -0.314389 18 1 0 1.002890 1.438311 1.089249 19 1 0 3.301453 1.281852 -0.879957 20 8 0 1.893930 -0.789438 -1.224834 21 1 0 1.341609 -1.593467 -1.175444 Lowest vibrational frequency (1/cm): -20.6563 Solvent BMIMPF6GIL reopt geom: 1 6 0 -0.481746 0.337836 0.583468 2 6 0 -1.025206 -0.938646 0.685677 3 6 0 -2.282181 -1.186564 0.146201 4 6 0 -2.992941 -0.171632 -0.486609 5 6 0 -2.436351 1.100263 -0.579909 6 6 0 -1.177172 1.361178 -0.052252 7 1 0 -0.475425 -1.717380 1.197151 8 1 0 -2.707997 -2.177539 0.229286 9 1 0 -3.972047 -0.368927 -0.900527 10 1 0 -2.981257 1.897117 -1.067979 11 1 0 -0.738408 2.348478 -0.124280 12 8 0 0.769276 0.538932 1.123285 13 6 0 2.528882 -0.585737 -0.097373 14 1 0 2.490621 -1.245793 0.762502 15 6 0 3.475507 0.513310 -0.163242 16 1 0 3.565390 1.005485 0.803053 17 1 0 4.450405 0.041504 -0.359656 18 1 0 0.991014 1.480912 1.102668 19 1 0 3.251698 1.207666 -0.968664 20 8 0 1.864623 -0.900087 -1.133319 21 1 0 1.317589 -1.700451 -1.006943 Lowest vibrational frequency (1/cm): -49.0874 Solvent Water reopt geom: 1 6 0 -0.497046 0.371505 0.591015 2 6 0 -1.016147 -0.913550 0.722841 3 6 0 -2.269195 -1.198155 0.193254 4 6 0 -3.002282 -0.212747 -0.462316 5 6 0 -2.469832 1.066691 -0.587427 6 6 0 -1.215684 1.365394 -0.066387 7 1 0 -0.441168 -1.671746 1.236586 8 1 0 -2.672680 -2.196577 0.296225 9 1 0 -3.976787 -0.439758 -0.871717 10 1 0 -3.029379 1.840589 -1.095533 11 1 0 -0.794961 2.358112 -0.164114 12 8 0 0.751435 0.606677 1.123853 13 6 0 2.522222 -0.578004 -0.149836 14 1 0 2.387713 -1.269111 0.674461 15 6 0 3.539414 0.456826 -0.111032 16 1 0 3.562987 0.925760 0.870915 17 1 0 4.497667 -0.071062 -0.220155 18 1 0 0.995603 1.534823 1.006056 19 1 0 3.431200 1.178063 -0.915543 20 8 0 1.877047 -0.782604 -1.221346 21 1 0 1.254145 -1.531204 -1.157262 Lowest vibrational frequency (1/cm): -31.4347 Solvent PCMwater Gibbs free energy, B3LYP/PCMwater geom -461.6183730 Solvent Air Gibbs free energy, B3LYP/PCMwater geom -461.6695120 Solvent Air Gibbs free energy, Reoptimized geom -461.6805070 Solvent DCE Gibbs free energy, B3LYP/PCMwater geom -461.7645486 Solvent DCE Gibbs free energy, Reoptimized geom -461.7665750 Solvent HMIMPF6PGP Gibbs free energy, B3LYP/PCMwater geom -461.7626454 Solvent HMIMPF6PGP Gibbs free energy, Reoptimized geom -461.7635680 Solvent BMIMPF6 Gibbs free energy, B3LYP/PCMwater geom -461.7652883 Solvent BMIMPF6 Gibbs free energy, Reoptimized geom -461.7673360 Solvent BMIMPF6GIL Gibbs free energy, B3LYP/PCMwater geom -461.7661407 Solvent BMIMPF6GIL Gibbs free energy, Reoptimized geom -461.7679520 Solvent Water Gibbs free energy, B3LYP/PCMwater geom -461.7713231 Solvent Water Gibbs free energy, Reoptimized geom -461.7734290 ++++++++++++++++++++++++ Molecule H2O Charge 0 B3LYP/6-31+G(d,p)/PCMWater energy -76.4422998 B3LYP/6-31+G(d,p)/PCMWater coordinates: 1 8 0 0.000000 0.000000 0.117756 2 1 0 0.000000 0.766831 -0.471025 3 1 0 0.000000 -0.766831 -0.471025 Solvent Air reopt geom: 1 1 0 0.000000 -0.762658 -0.469669 2 1 0 0.000000 0.762658 -0.469669 3 8 0 0.000000 0.000000 0.115044 Lowest vibrational frequency (1/cm): -39.8546 Solvent DCE reopt geom: 1 1 0 0.000000 -0.763555 -0.471098 2 1 0 0.000000 0.763555 -0.471098 3 8 0 0.000000 0.000000 0.117903 Lowest vibrational frequency (1/cm): -145.4576 Solvent HMIMPF6PGP reopt geom: 1 1 0 0.000000 -0.762657 -0.471168 2 1 0 0.000000 0.762657 -0.471168 3 8 0 0.000000 0.000000 0.118042 Lowest vibrational frequency (1/cm): -116.0004 Solvent BMIMPF6 reopt geom: 1 1 0 0.000000 -0.762664 -0.471188 2 1 0 0.000000 0.762664 -0.471188 3 8 0 0.000000 0.000000 0.118082 Lowest vibrational frequency (1/cm): -131.0529 Solvent BMIMPF6GIL reopt geom: 1 1 0 0.000000 -0.762622 -0.471261 2 1 0 0.000000 0.762622 -0.471261 3 8 0 0.000000 0.000000 0.118227 Lowest vibrational frequency (1/cm): -125.1687 Solvent Water reopt geom: 1 1 0 0.000000 -0.761066 -0.471800 2 1 0 0.000000 0.761066 -0.471800 3 8 0 0.000000 0.000000 0.119306 Lowest vibrational frequency (1/cm): -237.8269 Solvent PCMwater Gibbs free energy, B3LYP/PCMwater geom -76.4387570 Solvent Air Gibbs free energy, B3LYP/PCMwater geom -76.4609104 Solvent Air Gibbs free energy, Reoptimized geom -76.4608380 Solvent DCE Gibbs free energy, B3LYP/PCMwater geom -76.4680242 Solvent DCE Gibbs free energy, Reoptimized geom -76.4682460 Solvent HMIMPF6PGP Gibbs free energy, B3LYP/PCMwater geom -76.4688889 Solvent HMIMPF6PGP Gibbs free energy, Reoptimized geom -76.4690210 Solvent BMIMPF6 Gibbs free energy, B3LYP/PCMwater geom -76.4692791 Solvent BMIMPF6 Gibbs free energy, Reoptimized geom -76.4694550 Solvent BMIMPF6GIL Gibbs free energy, B3LYP/PCMwater geom -76.4693902 Solvent BMIMPF6GIL Gibbs free energy, Reoptimized geom -76.4694600 Solvent Water Gibbs free energy, B3LYP/PCMwater geom -76.4724869 Solvent Water Gibbs free energy, Reoptimized geom -76.4727050 ++++++++++++++++++++++++ Molecule H-MIMOH Charge 0 B3LYP/6-31+G(d,p)/PCMWater energy -342.0111080 B3LYP/6-31+G(d,p)/PCMWater coordinates: 1 1 0 -0.059617 -1.864174 -0.000153 2 6 0 -0.150074 -0.787069 -0.000130 3 7 0 0.855517 0.077253 -0.000044 4 7 0 -1.354278 -0.156837 -0.000005 5 6 0 0.268715 1.326421 -0.000084 6 6 0 -1.099771 1.199536 -0.000150 7 6 0 -2.669620 -0.792061 0.000100 8 1 0 0.858165 2.232192 -0.000092 9 1 0 -1.895029 1.929263 -0.000201 10 1 0 -3.228755 -0.499670 0.891827 11 1 0 -3.228824 -0.499764 -0.891613 12 1 0 -2.537288 -1.874243 0.000150 13 1 0 2.636224 -0.311000 -0.000018 14 8 0 3.595799 -0.563258 0.000214 15 1 0 4.084572 0.269590 0.000313 Solvent Air reopt geom: 1 1 0 4.044348 -0.400985 0.503613 2 8 0 3.581890 -0.606701 -0.311931 3 1 0 2.684990 -0.236303 -0.197874 4 1 0 -2.384767 -1.908558 0.048392 5 1 0 -3.189042 -0.617109 -0.853051 6 1 0 -3.171858 -0.587269 0.921696 7 1 0 -2.029420 1.922583 -0.017071 8 1 0 0.680756 2.419607 -0.064052 9 6 0 -2.596397 -0.842607 0.032701 10 6 0 -1.187364 1.254048 -0.016364 11 6 0 0.161282 1.477457 -0.038384 12 7 0 -1.341956 -0.113637 0.008176 13 7 0 0.834848 0.282524 -0.027235 14 6 0 -0.093053 -0.646848 0.000130 15 1 0 0.081480 -1.710023 0.011368 Lowest vibrational frequency (1/cm): -4.6748 Solvent DCE reopt geom: 1 1 0 3.975115 -0.347011 0.610054 2 8 0 3.624772 -0.354201 -0.286586 3 1 0 2.662505 -0.167105 -0.190568 4 1 0 -2.457017 -1.891666 0.070839 5 1 0 -3.226248 -0.562512 -0.812975 6 1 0 -3.162541 -0.531656 0.961351 7 1 0 -1.955606 1.915887 -0.012057 8 1 0 0.771396 2.317841 -0.127248 9 6 0 -2.625957 -0.818366 0.058519 10 6 0 -1.136806 1.218457 -0.031042 11 6 0 0.217814 1.394916 -0.087777 12 7 0 -1.339748 -0.140570 0.000656 13 7 0 0.845116 0.171814 -0.090938 14 6 0 -0.120850 -0.725042 -0.037482 15 1 0 0.003790 -1.794605 -0.024632 Lowest vibrational frequency (1/cm): -16.2894 Solvent HMIMPF6PGP reopt geom: 1 1 0 3.974225 -0.332926 0.600881 2 8 0 3.612846 -0.358375 -0.290700 3 1 0 2.650746 -0.167666 -0.187961 4 1 0 -2.455544 -1.892263 0.066153 5 1 0 -3.223751 -0.562601 -0.817007 6 1 0 -3.162560 -0.533703 0.957203 7 1 0 -1.951931 1.916574 -0.006676 8 1 0 0.774621 2.316308 -0.115762 9 6 0 -2.624303 -0.818907 0.054910 10 6 0 -1.134123 1.218101 -0.026867 11 6 0 0.220279 1.393748 -0.080461 12 7 0 -1.338219 -0.141089 0.000185 13 7 0 0.847223 0.170244 -0.086843 14 6 0 -0.119690 -0.725862 -0.037928 15 1 0 0.005917 -1.795403 -0.029013 Lowest vibrational frequency (1/cm): -24.2457 Solvent BMIMPF6 reopt geom: 1 1 0 3.966267 -0.340108 0.610384 2 8 0 3.610897 -0.349785 -0.284057 3 1 0 2.646425 -0.164953 -0.184466 4 1 0 -2.456245 -1.890867 0.072210 5 1 0 -3.226177 -0.561687 -0.810590 6 1 0 -3.158248 -0.529333 0.963223 7 1 0 -1.948430 1.917036 -0.009220 8 1 0 0.778269 2.313480 -0.126899 9 6 0 -2.624041 -0.817428 0.059543 10 6 0 -1.131451 1.217660 -0.030998 11 6 0 0.222926 1.391628 -0.088899 12 7 0 -1.337145 -0.141212 -0.001169 13 7 0 0.848435 0.167025 -0.095337 14 6 0 -0.119901 -0.727777 -0.042046 15 1 0 0.004156 -1.797500 -0.031563 Lowest vibrational frequency (1/cm): -25.8914 Solvent BMIMPF6GIL reopt geom: 1 1 0 3.970524 -0.335885 0.606858 2 8 0 3.613013 -0.352840 -0.286627 3 1 0 2.649575 -0.165933 -0.186210 4 1 0 -2.455920 -1.891884 0.069238 5 1 0 -3.224942 -0.562247 -0.813817 6 1 0 -3.160400 -0.531625 0.960238 7 1 0 -1.950687 1.916293 -0.006409 8 1 0 0.775952 2.315091 -0.121330 9 6 0 -2.624283 -0.818500 0.057251 10 6 0 -1.133071 1.217600 -0.028305 11 6 0 0.221314 1.392699 -0.084895 12 7 0 -1.337699 -0.141420 -0.000498 13 7 0 0.847657 0.168637 -0.092363 14 6 0 -0.119920 -0.727063 -0.041110 15 1 0 0.004623 -1.796743 -0.031908 Lowest vibrational frequency (1/cm): -25.8553 Solvent Water reopt geom: 1 1 0 3.835169 -0.506277 0.723882 2 8 0 3.554637 -0.482144 -0.196840 3 1 0 2.607999 -0.195152 -0.169503 4 1 0 -2.355899 -1.914368 0.071568 5 1 0 -3.223867 -0.600235 -0.740025 6 1 0 -3.061523 -0.598267 1.026746 7 1 0 -2.002656 1.912660 0.008077 8 1 0 0.698211 2.419246 -0.191383 9 6 0 -2.566860 -0.849176 0.090744 10 6 0 -1.159948 1.246773 -0.047473 11 6 0 0.182668 1.475266 -0.146374 12 7 0 -1.311474 -0.120302 -0.024027 13 7 0 0.859283 0.275158 -0.184966 14 6 0 -0.074701 -0.656706 -0.109081 15 1 0 0.094697 -1.720297 -0.111231 Lowest vibrational frequency (1/cm): -37.6501 Solvent PCMwater Gibbs free energy, B3LYP/PCMwater geom -341.9241660 Solvent Air Gibbs free energy, B3LYP/PCMwater geom -342.0107635 Solvent Air Gibbs free energy, Reoptimized geom -342.0117200 Solvent DCE Gibbs free energy, B3LYP/PCMwater geom -342.0332007 Solvent DCE Gibbs free energy, Reoptimized geom -342.0318990 Solvent HMIMPF6PGP Gibbs free energy, B3LYP/PCMwater geom -342.0300485 Solvent HMIMPF6PGP Gibbs free energy, Reoptimized geom -342.0287690 Solvent BMIMPF6 Gibbs free energy, B3LYP/PCMwater geom -342.0300360 Solvent BMIMPF6 Gibbs free energy, Reoptimized geom -342.0286720 Solvent BMIMPF6GIL Gibbs free energy, B3LYP/PCMwater geom -342.0311900 Solvent BMIMPF6GIL Gibbs free energy, Reoptimized geom -342.0288050 Solvent Water Gibbs free energy, B3LYP/PCMwater geom -342.0297103 Solvent Water Gibbs free energy, Reoptimized geom -342.0286750 ++++++++++++++++++++++++ Molecule H-MIMp-D Charge 1 B3LYP/6-31+G(d,p)/PCMWater energy -265.9241803 B3LYP/6-31+G(d,p)/PCMWater coordinates: 1 1 0 0.186785 -2.096757 -0.000013 2 6 0 -0.143967 -1.071069 0.000047 3 7 0 -1.410070 -0.659115 0.000032 4 7 0 0.639695 0.002857 -0.000038 5 6 0 -1.446862 0.715658 -0.000127 6 6 0 -0.153480 1.133335 0.000170 7 6 0 2.102141 -0.008232 -0.000080 8 1 0 -2.372295 1.265903 -0.000304 9 1 0 0.271355 2.123537 0.000249 10 1 0 2.463143 0.499954 -0.893451 11 1 0 2.463187 0.498951 0.893844 12 1 0 2.445318 -1.040977 -0.000682 13 1 0 -2.211859 -1.274954 0.000349 Solvent HMIMPF6PGP reopt geom: 1 1 0 -2.203108 -1.269899 -0.000123 2 1 0 2.429855 -1.040908 0.000084 3 1 0 2.454325 0.498015 0.889815 4 1 0 2.454280 0.497795 -0.890049 5 1 0 0.271364 2.116753 0.000270 6 1 0 -2.362222 1.261871 0.000206 7 6 0 2.091611 -0.009552 -0.000044 8 6 0 -0.152748 1.129239 0.000153 9 6 0 -1.439177 0.712787 0.000120 10 7 0 0.636714 0.002788 0.000002 11 7 0 -1.401856 -0.656883 -0.000055 12 6 0 -0.141311 -1.066012 -0.000126 13 1 0 0.195364 -2.086902 -0.000256 Lowest vibrational frequency (1/cm): -46.7277 Solvent PCMwater Gibbs free energy, B3LYP/PCMwater geom -265.8387130 Solvent Air Gibbs free energy, B3LYP/PCMwater geom 0.0854673 Solvent DCE Gibbs free energy, B3LYP/PCMwater geom 0.0854673 Solvent HMIMPF6PGP Gibbs free energy, B3LYP/PCMwater geom -266.0078179 Solvent HMIMPF6PGP Gibbs free energy, Reoptimized geom -265.9172730 Solvent BMIMPF6 Gibbs free energy, B3LYP/PCMwater geom 0.0854673 Solvent BMIMPF6GIL Gibbs free energy, B3LYP/PCMwater geom 0.0854673 Solvent Water Gibbs free energy, B3LYP/PCMwater geom -266.0102211 ++++++++++++++++++++++++ Molecule H2OCl Charge -1 B3LYP/6-31+G(d,p)/PCMWater energy -536.8338971 B3LYP/6-31+G(d,p)/PCMWater coordinates: 1 8 0 -2.027740 -0.106633 -0.000055 2 1 0 -1.045845 -0.049616 0.000147 3 1 0 -2.334953 0.809209 0.000076 4 17 0 1.153101 0.005498 0.000013 Solvent Air reopt geom: 1 17 0 1.058611 0.091388 0.000052 2 1 0 -2.180188 0.849702 0.000067 3 1 0 -1.073091 -0.179687 0.000027 4 8 0 -2.060769 -0.102946 0.000035 Lowest vibrational frequency (1/cm): -2.1040 Solvent DCE reopt geom: 1 17 0 1.128322 0.023280 0.000053 2 1 0 -2.300873 0.817810 0.000076 3 1 0 -1.050746 -0.075843 0.000018 4 8 0 -2.032140 -0.106790 0.000034 Lowest vibrational frequency (1/cm): -16.7431 Solvent HMIMPF6PGP reopt geom: 1 17 0 1.108313 0.023920 0.000050 2 1 0 -2.295815 0.816770 0.000076 3 1 0 -1.042526 -0.075198 0.000029 4 8 0 -2.025409 -0.107034 0.000026 Lowest vibrational frequency (1/cm): -0.0047 Solvent BMIMPF6 reopt geom: 1 17 0 1.108371 0.019235 0.000049 2 1 0 -2.302550 0.813696 0.000076 3 1 0 -1.039292 -0.067205 0.000033 4 8 0 -2.021966 -0.107268 0.000023 Lowest vibrational frequency (1/cm): -40.0646 Solvent BMIMPF6GIL reopt geom: 1 17 0 1.111341 0.020310 0.000050 2 1 0 -2.301630 0.814586 0.000076 3 1 0 -1.041399 -0.069257 0.000029 4 8 0 -2.023749 -0.107182 0.000025 Lowest vibrational frequency (1/cm): -39.2538 Solvent Water reopt geom: 1 17 0 1.103318 0.000846 0.000050 2 1 0 -2.325453 0.799783 0.000081 3 1 0 -1.025926 -0.033041 0.000030 4 8 0 -2.007376 -0.109130 0.000019 Lowest vibrational frequency (1/cm): -13.7287 Solvent PCMwater Gibbs free energy, B3LYP/PCMwater geom -536.8360160 Solvent Air Gibbs free energy, B3LYP/PCMwater geom -536.7926782 Solvent Air Gibbs free energy, Reoptimized geom -536.7931280 Solvent DCE Gibbs free energy, B3LYP/PCMwater geom -536.8831759 Solvent DCE Gibbs free energy, Reoptimized geom -536.8828610 Solvent HMIMPF6PGP Gibbs free energy, B3LYP/PCMwater geom -536.8819259 Solvent HMIMPF6PGP Gibbs free energy, Reoptimized geom -536.8817000 Solvent BMIMPF6 Gibbs free energy, B3LYP/PCMwater geom -536.8843338 Solvent BMIMPF6 Gibbs free energy, Reoptimized geom -536.8842220 Solvent BMIMPF6GIL Gibbs free energy, B3LYP/PCMwater geom -536.8847786 Solvent BMIMPF6GIL Gibbs free energy, Reoptimized geom -536.8842380 Solvent Water Gibbs free energy, B3LYP/PCMwater geom -536.8935004 Solvent Water Gibbs free energy, Reoptimized geom -536.8936200 ++++++++++++++++++++++++ Molecule 1c-D Charge 0 B3LYP/6-31+G(d,p)/PCMWater energy -692.1809743 B3LYP/6-31+G(d,p)/PCMWater coordinates: 1 6 0 2.457939 0.156570 0.152154 2 6 0 2.593087 -1.200583 -0.145015 3 6 0 3.870598 -1.732022 -0.340631 4 6 0 5.002949 -0.929747 -0.242308 5 6 0 4.853631 0.427337 0.056808 6 6 0 3.590979 0.971662 0.253426 7 1 0 1.728323 -1.848805 -0.222472 8 1 0 3.971037 -2.788410 -0.569735 9 1 0 5.989891 -1.353325 -0.395419 10 1 0 5.727047 1.067203 0.136271 11 1 0 3.461445 2.024208 0.483733 12 8 0 1.262465 0.774481 0.368429 13 6 0 0.061355 0.036923 0.188988 14 1 0 -0.014122 -0.769144 0.928424 15 1 0 0.021873 -0.387605 -0.822551 16 6 0 -1.079298 1.032717 0.376275 17 1 0 -1.028521 1.419905 1.403662 18 8 0 -0.950341 2.102262 -0.545698 19 1 0 -0.038331 2.413332 -0.494538 20 6 0 -2.408453 0.342908 0.171372 21 6 0 -3.058957 -0.247597 1.257660 22 6 0 -2.974533 0.238547 -1.101543 23 6 0 -4.257842 -0.934749 1.076174 24 1 0 -2.627306 -0.165749 2.252024 25 6 0 -4.177809 -0.441353 -1.282877 26 1 0 -2.475397 0.700552 -1.947080 27 6 0 -4.821386 -1.031861 -0.195541 28 1 0 -4.753752 -1.387941 1.928841 29 1 0 -4.613363 -0.511303 -2.274863 30 1 0 -5.759364 -1.559362 -0.337803 Solvent HMIMPF6PGP reopt geom: 1 1 0 -5.701343 -1.613390 -0.289480 2 1 0 -4.578751 -0.600346 -2.246675 3 1 0 -4.703835 -1.363946 1.961841 4 6 0 -4.776035 -1.066877 -0.162357 5 1 0 -2.473240 0.649145 -1.956189 6 6 0 -4.146063 -0.497344 -1.259979 7 1 0 -2.603556 -0.106024 2.248020 8 6 0 -4.216515 -0.927475 1.099776 9 6 0 -2.960383 0.204792 -1.098777 10 6 0 -3.034210 -0.220118 1.260403 11 6 0 -2.396798 0.350376 0.164277 12 1 0 -0.099890 2.498571 -0.503240 13 8 0 -0.987863 2.136938 -0.563667 14 1 0 -1.019306 1.437145 1.375895 15 6 0 -1.079580 1.060928 0.349089 16 1 0 0.029770 -0.310667 -0.882962 17 1 0 -0.024425 -0.749175 0.846435 18 6 0 0.062374 0.079522 0.138746 19 8 0 1.265464 0.795640 0.353728 20 1 0 3.481349 1.988738 0.575187 21 1 0 5.722751 0.999472 0.249647 22 1 0 5.948558 -1.393773 -0.364366 23 1 0 3.912165 -2.771175 -0.643866 24 1 0 1.690084 -1.798912 -0.320542 25 6 0 3.591625 0.946142 0.307545 26 6 0 4.841044 0.384630 0.123435 27 6 0 4.969675 -0.956920 -0.221128 28 6 0 3.829035 -1.725457 -0.377216 29 6 0 2.564030 -1.176991 -0.195321 30 6 0 2.447710 0.165599 0.147911 Lowest vibrational frequency (1/cm): -5.4430 Solvent PCMwater Gibbs free energy, B3LYP/PCMwater geom -691.9725900 Solvent Air Gibbs free energy, B3LYP/PCMwater geom -692.3896917 Solvent DCE Gibbs free energy, B3LYP/PCMwater geom -692.4101493 Solvent HMIMPF6PGP Gibbs free energy, B3LYP/PCMwater geom -692.4048251 Solvent HMIMPF6PGP Gibbs free energy, Reoptimized geom -692.1648650 Solvent BMIMPF6 Gibbs free energy, B3LYP/PCMwater geom -692.4042217 Solvent BMIMPF6GIL Gibbs free energy, B3LYP/PCMwater geom -692.4059873 Solvent Water Gibbs free energy, B3LYP/PCMwater geom -692.3999287 ++++++++++++++++++++++++ Molecule t69b Charge 1 B3LYP/6-31+G(d,p)/PCMWater energy -461.7150920 B3LYP/6-31+G(d,p)/PCMWater coordinates: 1 6 0 -0.410322 -0.135643 -0.242859 2 6 0 -0.857301 1.150294 0.036449 3 6 0 -2.225011 1.332072 0.267471 4 6 0 -3.105986 0.249231 0.200396 5 6 0 -2.622480 -1.028554 -0.097793 6 6 0 -1.258371 -1.234197 -0.322133 7 1 0 -0.175853 1.993177 0.066842 8 1 0 -2.595461 2.326834 0.492206 9 1 0 -4.165781 0.400704 0.377148 10 1 0 -3.301968 -1.872699 -0.153372 11 1 0 -0.869115 -2.219468 -0.555791 12 8 0 0.970222 -0.362103 -0.523331 13 6 0 2.037860 0.200995 0.340956 14 1 0 1.609533 0.603673 1.257322 15 6 0 2.981190 1.082660 -0.408213 16 1 0 2.474683 2.011690 -0.680710 17 1 0 3.827714 1.324026 0.239906 18 1 0 1.578709 -1.374525 -0.130325 19 1 0 3.339765 0.582655 -1.310354 20 8 0 2.592523 -1.142850 0.556514 21 1 0 2.538343 -1.437584 1.486022 Solvent Air reopt geom: 1 1 0 2.773443 -2.047524 0.263614 2 8 0 2.673186 -1.279455 -0.320922 3 1 0 3.229896 1.292732 -0.736656 4 1 0 1.645191 -1.189894 -0.965820 5 1 0 3.698672 1.002292 0.955484 6 1 0 2.265383 1.967982 0.597000 7 6 0 2.858970 1.114126 0.270364 8 1 0 1.603289 -0.379190 1.281389 9 6 0 2.009893 -0.106422 0.310482 10 8 0 0.963970 -0.143520 -0.708985 11 1 0 -0.598193 -1.977175 0.463123 12 1 0 -2.983629 -1.655520 1.031834 13 1 0 -4.105698 0.484481 0.508869 14 1 0 -2.850944 2.309408 -0.590914 15 1 0 -0.451224 1.992337 -1.168377 16 6 0 -1.088885 -1.036231 0.252303 17 6 0 -2.431521 -0.853002 0.564091 18 6 0 -3.061235 0.351033 0.266251 19 6 0 -2.357102 1.378715 -0.350966 20 6 0 -1.013629 1.214582 -0.672544 21 6 0 -0.416940 0.010631 -0.353269 Lowest vibrational frequency (1/cm): -6.2960 Solvent DCE reopt geom: 1 1 0 2.455765 -1.480853 1.441370 2 8 0 2.556854 -1.166685 0.522268 3 1 0 3.368990 0.613494 -1.258499 4 1 0 1.559507 -1.359941 -0.194147 5 1 0 3.817715 1.291429 0.325002 6 1 0 2.500451 2.021907 -0.603756 7 6 0 2.989982 1.082370 -0.352095 8 1 0 1.584451 0.567070 1.257500 9 6 0 2.020756 0.193563 0.337423 10 8 0 0.967474 -0.318009 -0.565945 11 1 0 -0.830641 -2.203534 -0.501105 12 1 0 -3.253854 -1.885985 -0.064380 13 1 0 -4.142953 0.378720 0.397220 14 1 0 -2.613833 2.326171 0.411566 15 1 0 -0.198351 2.014905 -0.040904 16 6 0 -1.233391 -1.221737 -0.292747 17 6 0 -2.589966 -1.032742 -0.051284 18 6 0 -3.087754 0.239799 0.207694 19 6 0 -2.229538 1.334203 0.218670 20 6 0 -0.870428 1.168617 -0.028728 21 6 0 -0.408343 -0.112375 -0.268772 Lowest vibrational frequency (1/cm): -20.2791 Solvent HMIMPF6PGP reopt geom: 1 1 0 2.493142 -1.488913 1.422447 2 8 0 2.582297 -1.166310 0.507651 3 1 0 3.340294 0.648985 -1.263002 4 1 0 1.572277 -1.373748 -0.196400 5 1 0 3.799156 1.309610 0.324483 6 1 0 2.458026 2.033042 -0.575066 7 6 0 2.965654 1.097762 -0.344696 8 1 0 1.584104 0.534083 1.269545 9 6 0 2.022354 0.179736 0.342820 10 8 0 0.967705 -0.339292 -0.556838 11 1 0 -0.842317 -2.216175 -0.470164 12 1 0 -3.264903 -1.875391 -0.049064 13 1 0 -4.138962 0.400425 0.384895 14 1 0 -2.595130 2.336094 0.384360 15 1 0 -0.180718 2.001027 -0.061101 16 6 0 -1.238774 -1.228817 -0.278457 17 6 0 -2.594616 -1.027037 -0.043322 18 6 0 -3.084239 0.251558 0.200408 19 6 0 -2.217767 1.339278 0.202974 20 6 0 -0.859798 1.160406 -0.039582 21 6 0 -0.404894 -0.125935 -0.265540 Lowest vibrational frequency (1/cm): -16.8801 Solvent BMIMPF6 reopt geom: 1 1 0 2.488642 -1.486148 1.416212 2 8 0 2.581410 -1.165211 0.501326 3 1 0 3.333660 0.643336 -1.278802 4 1 0 1.567626 -1.370290 -0.202011 5 1 0 3.804038 1.306883 0.304326 6 1 0 2.458016 2.030622 -0.588266 7 6 0 2.966047 1.095282 -0.359202 8 1 0 1.592574 0.537720 1.263846 9 6 0 2.025650 0.180063 0.336195 10 8 0 0.965141 -0.337047 -0.559159 11 1 0 -0.844836 -2.212037 -0.488179 12 1 0 -3.266976 -1.873591 -0.057332 13 1 0 -4.137775 0.398651 0.402491 14 1 0 -2.591690 2.332623 0.417864 15 1 0 -0.178610 1.999566 -0.036809 16 6 0 -1.240820 -1.226689 -0.285112 17 6 0 -2.595838 -1.025957 -0.044652 18 6 0 -3.083688 0.250631 0.213592 19 6 0 -2.215924 1.337325 0.225043 20 6 0 -0.858651 1.159580 -0.022576 21 6 0 -0.405103 -0.124923 -0.262443 Lowest vibrational frequency (1/cm): -29.7842 Solvent BMIMPF6GIL reopt geom: 1 1 0 2.489632 -1.494228 1.415581 2 8 0 2.582896 -1.168490 0.502103 3 1 0 3.338761 0.654440 -1.262978 4 1 0 1.571260 -1.373416 -0.202516 5 1 0 3.799778 1.307157 0.327328 6 1 0 2.456976 2.035024 -0.566299 7 6 0 2.965439 1.098730 -0.341913 8 1 0 1.585695 0.528583 1.271217 9 6 0 2.023366 0.177590 0.343040 10 8 0 0.967217 -0.337676 -0.558430 11 1 0 -0.839755 -2.215951 -0.462553 12 1 0 -3.263103 -1.876067 -0.041434 13 1 0 -4.138854 0.400639 0.385748 14 1 0 -2.596178 2.337519 0.378462 15 1 0 -0.181560 2.002583 -0.067243 16 6 0 -1.237703 -1.228414 -0.274784 17 6 0 -2.593585 -1.027045 -0.039277 18 6 0 -3.084133 0.252006 0.200755 19 6 0 -2.218341 1.340411 0.199420 20 6 0 -0.860388 1.161836 -0.043603 21 6 0 -0.404527 -0.124842 -0.266275 Lowest vibrational frequency (1/cm): -30.0889 Solvent Water reopt geom: 1 1 0 2.437745 -1.549579 1.352883 2 8 0 2.570284 -1.191457 0.458761 3 1 0 3.351664 0.686402 -1.239688 4 1 0 1.557879 -1.361204 -0.264596 5 1 0 3.795945 1.289833 0.374654 6 1 0 2.457944 2.041825 -0.507082 7 6 0 2.969197 1.101301 -0.309110 8 1 0 1.579091 0.481069 1.273025 9 6 0 2.024032 0.157046 0.339168 10 8 0 0.965310 -0.320052 -0.588849 11 1 0 -0.818767 -2.207771 -0.415138 12 1 0 -3.242984 -1.877745 0.032054 13 1 0 -4.130233 0.404102 0.411406 14 1 0 -2.600936 2.349860 0.335676 15 1 0 -0.187695 2.018407 -0.131209 16 6 0 -1.226618 -1.220581 -0.249187 17 6 0 -2.580470 -1.023871 0.001177 18 6 0 -3.077334 0.257723 0.214852 19 6 0 -2.218622 1.351513 0.174318 20 6 0 -0.863001 1.176034 -0.083648 21 6 0 -0.399536 -0.112466 -0.283116 Lowest vibrational frequency (1/cm): 0.0006 Solvent PCMwater Gibbs free energy, B3LYP/PCMwater geom -461.5765600 Solvent Air Gibbs free energy, B3LYP/PCMwater geom -461.6273965 Solvent Air Gibbs free energy, Reoptimized geom -461.6304330 Solvent DCE Gibbs free energy, B3LYP/PCMwater geom -461.7193033 Solvent DCE Gibbs free energy, Reoptimized geom -461.7207280 Solvent HMIMPF6PGP Gibbs free energy, B3LYP/PCMwater geom -461.7180449 Solvent HMIMPF6PGP Gibbs free energy, Reoptimized geom -461.7192810 Solvent BMIMPF6 Gibbs free energy, B3LYP/PCMwater geom -461.7208001 Solvent BMIMPF6 Gibbs free energy, Reoptimized geom -461.7224670 Solvent BMIMPF6GIL Gibbs free energy, B3LYP/PCMwater geom -461.7213584 Solvent BMIMPF6GIL Gibbs free energy, Reoptimized geom -461.7225170 Solvent Water Gibbs free energy, B3LYP/PCMwater geom -461.7277294 Solvent Water Gibbs free energy, Reoptimized geom -461.7286540 ++++++++++++++++++++++++ Molecule AlCl3OHm Charge -1 B3LYP/6-31+G(d,p)/PCMWater energy -1699.3127441 B3LYP/6-31+G(d,p)/PCMWater coordinates: 1 13 0 -0.011272 -0.000002 0.318870 2 17 0 1.039585 1.764344 -0.447151 3 17 0 -2.045707 -0.000105 -0.470856 4 17 0 1.039773 -1.764233 -0.447156 5 8 0 -0.136711 -0.000010 2.059104 6 1 0 0.668139 0.000016 2.589626 Solvent Air reopt geom: 1 1 0 0.688263 0.000017 2.539462 2 8 0 -0.133505 -0.000010 2.050252 3 17 0 1.041601 -1.759170 -0.413121 4 17 0 -2.051070 -0.000106 -0.477824 5 17 0 1.041414 1.759281 -0.413117 6 13 0 -0.032895 -0.000002 0.316785 Lowest vibrational frequency (1/cm): -55.9488 Solvent DCE reopt geom: 1 1 0 0.667732 0.000039 2.577168 2 8 0 -0.131807 -0.000010 2.046555 3 17 0 1.035076 -1.757240 -0.437490 4 17 0 -2.038004 -0.000158 -0.468522 5 17 0 1.034819 1.757394 -0.437408 6 13 0 -0.014009 -0.000014 0.322135 Lowest vibrational frequency (1/cm): -53.4694 Solvent HMIMPF6PGP reopt geom: 1 1 0 0.668973 -0.000185 2.574066 2 8 0 -0.132672 0.000106 2.046766 3 17 0 1.034588 -1.757287 -0.435203 4 17 0 -2.037374 -0.000137 -0.468128 5 17 0 1.034266 1.757477 -0.435370 6 13 0 -0.013974 0.000037 0.320305 Lowest vibrational frequency (1/cm): -55.1363 Solvent BMIMPF6 reopt geom: 1 1 0 0.666908 -0.000005 2.574127 2 8 0 -0.133998 0.000001 2.045294 3 17 0 1.035122 -1.756735 -0.435828 4 17 0 -2.036920 -0.000097 -0.464532 5 17 0 1.034917 1.756846 -0.435843 6 13 0 -0.012221 0.000000 0.319218 Lowest vibrational frequency (1/cm): -54.3557 Solvent BMIMPF6GIL reopt geom: 1 1 0 0.668024 0.000010 2.574957 2 8 0 -0.132825 -0.000008 2.046253 3 17 0 1.034283 -1.757127 -0.436038 4 17 0 -2.036752 -0.000097 -0.467337 5 17 0 1.034084 1.757235 -0.436041 6 13 0 -0.013006 -0.000003 0.320642 Lowest vibrational frequency (1/cm): -54.1555 Solvent Water reopt geom: 1 1 0 0.670807 0.000030 2.560858 2 8 0 -0.140695 -0.000019 2.046484 3 17 0 1.035290 -1.757065 -0.429223 4 17 0 -2.036608 -0.000103 -0.460566 5 17 0 1.035105 1.757172 -0.429208 6 13 0 -0.010093 -0.000005 0.314091 Lowest vibrational frequency (1/cm): -66.1858 Solvent PCMwater Gibbs free energy, B3LYP/PCMwater geom -1699.3291530 Solvent Air Gibbs free energy, B3LYP/PCMwater geom -1699.4021937 Solvent Air Gibbs free energy, Reoptimized geom -1699.4014520 Solvent DCE Gibbs free energy, B3LYP/PCMwater geom -1699.4737828 Solvent DCE Gibbs free energy, Reoptimized geom -1699.4740470 Solvent HMIMPF6PGP Gibbs free energy, B3LYP/PCMwater geom -1699.4721633 Solvent HMIMPF6PGP Gibbs free energy, Reoptimized geom -1699.4722890 Solvent BMIMPF6 Gibbs free energy, B3LYP/PCMwater geom -1699.4738223 Solvent BMIMPF6 Gibbs free energy, Reoptimized geom -1699.4738390 Solvent BMIMPF6GIL Gibbs free energy, B3LYP/PCMwater geom -1699.4745162 Solvent BMIMPF6GIL Gibbs free energy, Reoptimized geom -1699.4738910 Solvent Water Gibbs free energy, B3LYP/PCMwater geom -1699.4797798 Solvent Water Gibbs free energy, Reoptimized geom -1699.4793490 ++++++++++++++++++++++++ Molecule 10d-D Charge 0 B3LYP/6-31+G(d,p)/PCMWater energy -1152.9807700 B3LYP/6-31+G(d,p)/PCMWater coordinates: 1 1 0 2.613854 -2.184966 0.039518 2 1 0 0.430361 -1.824662 0.299986 3 8 0 1.087358 -1.786957 -0.409507 4 1 0 1.388362 -0.714654 -2.095208 5 6 0 0.926690 -0.556540 -1.116903 6 1 0 -0.980028 -1.117289 -1.960902 7 1 0 -0.710353 0.649325 -1.846735 8 6 0 -0.561601 -0.313022 -1.344493 9 8 0 -1.160551 -0.319597 -0.059020 10 1 0 -2.369857 -0.502434 2.158587 11 1 0 -4.818228 -0.286753 2.530042 12 1 0 -6.336636 0.146349 0.604416 13 1 0 -5.381975 0.353377 -1.679455 14 1 0 -2.963028 0.142437 -2.052367 15 6 0 -3.044433 -0.314665 1.329481 16 6 0 -4.413789 -0.191833 1.527116 17 6 0 -5.267736 0.048986 0.447100 18 6 0 -4.731309 0.164882 -0.831163 19 6 0 -3.356272 0.044055 -1.047516 20 6 0 -2.515620 -0.195615 0.040120 21 6 0 1.610216 0.614944 -0.432600 22 6 0 1.807419 0.660020 0.947942 23 6 0 2.022696 1.698009 -1.213808 24 6 0 2.406407 1.772059 1.538502 25 1 0 1.502415 -0.173602 1.572592 26 6 0 2.615636 2.812453 -0.625526 27 1 0 1.882143 1.669388 -2.291653 28 6 0 2.809470 2.851983 0.755031 29 1 0 2.556954 1.793396 2.613298 30 1 0 2.932962 3.644755 -1.245869 31 1 0 3.275903 3.716840 1.215930 32 17 0 3.865650 -2.531375 0.355667 Solvent HMIMPF6PGP reopt geom: 1 17 0 3.971778 -2.593258 0.105147 2 1 0 3.179502 3.699654 1.281334 3 1 0 2.715133 3.705869 -1.150675 4 1 0 2.628208 1.698750 2.626873 5 6 0 2.732447 2.833940 0.810763 6 1 0 1.709985 1.728705 -2.219091 7 6 0 2.470717 2.837719 -0.552624 8 1 0 1.622814 -0.268193 1.565625 9 6 0 2.424000 1.711892 1.564253 10 6 0 1.904469 1.724603 -1.152935 11 6 0 1.853116 0.599302 0.961390 12 6 0 1.587312 0.597307 -0.401428 13 6 0 -2.505158 -0.172324 0.036468 14 6 0 -3.341735 -0.035223 -1.065196 15 6 0 -4.710147 0.111846 -0.864826 16 6 0 -5.247311 0.124131 0.410787 17 6 0 -4.399476 -0.012678 1.505128 18 6 0 -3.037283 -0.160158 1.324402 19 1 0 -2.947529 -0.039713 -2.070617 20 1 0 -5.356677 0.218306 -1.726268 21 1 0 -6.312771 0.239606 0.555454 22 1 0 -4.803264 -0.003662 2.509159 23 1 0 -2.368892 -0.264800 2.168718 24 8 0 -1.159815 -0.317066 -0.047044 25 6 0 -0.553504 -0.368708 -1.323011 26 1 0 -0.715989 0.561487 -1.872663 27 1 0 -0.956822 -1.204441 -1.900450 28 6 0 0.934234 -0.580221 -1.097683 29 1 0 1.391159 -0.703245 -2.079435 30 8 0 1.140486 -1.814974 -0.422337 31 1 0 0.561174 -1.859618 0.345778 32 1 0 2.712917 -2.225541 -0.102391 Lowest vibrational frequency (1/cm): -8.3317 Solvent PCMwater Gibbs free energy, B3LYP/PCMwater geom -1152.7684440 Solvent Air Gibbs free energy, B3LYP/PCMwater geom -1153.2284601 Solvent DCE Gibbs free energy, B3LYP/PCMwater geom -1153.2556028 Solvent HMIMPF6PGP Gibbs free energy, B3LYP/PCMwater geom -1153.2498628 Solvent HMIMPF6PGP Gibbs free energy, Reoptimized geom -1152.9951310 Solvent BMIMPF6 Gibbs free energy, B3LYP/PCMwater geom -1153.2493874 Solvent BMIMPF6GIL Gibbs free energy, B3LYP/PCMwater geom -1153.2513192 Solvent Water Gibbs free energy, B3LYP/PCMwater geom -1153.2435494 ++++++++++++++++++++++++ Molecule 10f Charge 0 B3LYP/6-31+G(d,p)/PCMWater energy -2315.7053420 B3LYP/6-31+G(d,p)/PCMWater coordinates: 1 1 0 0.185080 -0.744223 -0.464186 2 8 0 -0.600219 -0.559809 0.092962 3 1 0 -0.839795 0.408803 1.898273 4 6 0 -0.273414 0.591408 0.984683 5 1 0 1.373186 -0.406104 1.978965 6 1 0 1.586207 1.358681 1.765479 7 6 0 1.216845 0.439438 1.300039 8 8 0 1.862703 0.188102 0.050123 9 1 0 3.074161 -0.523558 -2.073470 10 1 0 5.493159 -1.064536 -2.294325 11 1 0 6.985632 -0.948616 -0.298346 12 1 0 6.034132 -0.285657 1.904542 13 1 0 3.643020 0.256077 2.126868 14 6 0 3.734950 -0.476169 -1.213700 15 6 0 5.091310 -0.776994 -1.327315 16 6 0 5.930217 -0.712388 -0.206871 17 6 0 5.395759 -0.341382 1.027786 18 6 0 4.034994 -0.033953 1.159399 19 6 0 3.212060 -0.105276 0.031710 20 6 0 -0.706042 1.897897 0.361870 21 6 0 -0.227147 2.329881 -0.885858 22 6 0 -1.596535 2.713101 1.073995 23 6 0 -0.639281 3.556904 -1.407862 24 1 0 0.464783 1.712842 -1.448681 25 6 0 -2.001655 3.945896 0.553602 26 1 0 -1.976121 2.385174 2.037960 27 6 0 -1.524715 4.368738 -0.689330 28 1 0 -0.266859 3.880861 -2.375021 29 1 0 -2.691534 4.567752 1.115814 30 1 0 -1.841398 5.323355 -1.098744 31 13 0 -2.163006 -1.582642 -0.091214 32 17 0 -1.414426 -3.381301 -0.982869 33 17 0 -2.892160 -1.792135 1.912023 34 17 0 -3.522150 -0.518062 -1.358974 Solvent DCE reopt geom: 1 17 0 -3.919439 -0.623951 -0.300516 2 17 0 -2.093051 -2.659861 1.952244 3 17 0 -1.636684 -3.077716 -1.579606 4 13 0 -2.153575 -1.765426 0.018180 5 1 0 -1.532090 5.379697 -1.190569 6 1 0 -2.022422 4.865268 1.184055 7 1 0 -0.526141 3.642686 -2.640813 8 6 0 -1.299993 4.403348 -0.786577 9 1 0 -1.512703 2.629700 2.092377 10 6 0 -1.573702 4.115967 0.545821 11 1 0 -0.000290 1.425751 -1.737199 12 6 0 -0.735640 3.427190 -1.601668 13 6 0 -1.284856 2.856444 1.058419 14 6 0 -0.437704 2.170743 -1.087624 15 6 0 -0.709483 1.877506 0.248792 16 6 0 3.151318 -0.057564 0.072041 17 6 0 3.898036 -0.091723 1.246309 18 6 0 5.267620 -0.341030 1.172961 19 6 0 5.889572 -0.554709 -0.049492 20 6 0 5.128730 -0.518485 -1.217021 21 6 0 3.765476 -0.271662 -1.162290 22 1 0 3.435291 0.072043 2.207557 23 1 0 5.844860 -0.366018 2.087844 24 1 0 6.952545 -0.747439 -0.095974 25 1 0 5.599632 -0.683038 -2.177189 26 1 0 3.167098 -0.240169 -2.062773 27 8 0 1.803254 0.191239 0.034914 28 6 0 1.087486 0.344467 1.255780 29 1 0 1.434671 1.211544 1.819090 30 1 0 1.190399 -0.552517 1.869506 31 6 0 -0.373159 0.546235 0.874199 32 1 0 -0.978870 0.392670 1.763024 33 8 0 -0.720644 -0.569277 -0.035495 34 1 0 0.036200 -0.759810 -0.618982 Lowest vibrational frequency (1/cm): -0.0020 Solvent HMIMPF6PGP reopt geom: 1 17 0 -3.911803 -0.633854 -0.348353 2 17 0 -2.125681 -2.622179 1.974137 3 17 0 -1.631050 -3.130003 -1.537424 4 13 0 -2.152831 -1.772117 0.019214 5 1 0 -1.514970 5.370208 -1.212675 6 1 0 -1.874913 4.908987 1.196081 7 1 0 -0.656494 3.578333 -2.690239 8 6 0 -1.289548 4.393304 -0.806367 9 1 0 -1.381038 2.673675 2.111143 10 6 0 -1.489716 4.135695 0.545118 11 1 0 -0.146156 1.360257 -1.781461 12 6 0 -0.807898 3.386665 -1.636437 13 6 0 -1.209251 2.876079 1.061333 14 6 0 -0.517713 2.129474 -1.119268 15 6 0 -0.714909 1.866708 0.235731 16 6 0 3.156850 -0.020119 0.083438 17 6 0 3.888437 -0.122434 1.263300 18 6 0 5.253514 -0.396050 1.194166 19 6 0 5.886636 -0.565057 -0.029349 20 6 0 5.141843 -0.457646 -1.202607 21 6 0 3.783335 -0.186440 -1.152055 22 1 0 3.417886 0.007764 2.225930 23 1 0 5.818681 -0.475243 2.113464 24 1 0 6.945978 -0.777451 -0.072120 25 1 0 5.621413 -0.586270 -2.163951 26 1 0 3.196796 -0.100273 -2.056707 27 8 0 1.814030 0.251720 0.040078 28 6 0 1.082801 0.350473 1.256067 29 1 0 1.408807 1.204518 1.851528 30 1 0 1.193976 -0.564184 1.841576 31 6 0 -0.376821 0.538192 0.867415 32 1 0 -0.983208 0.387764 1.756480 33 8 0 -0.715583 -0.583440 -0.033395 34 1 0 0.030340 -0.754951 -0.634463 Lowest vibrational frequency (1/cm): -0.0034 Solvent BMIMPF6 reopt geom: 1 17 0 -3.942860 -0.652018 -0.299693 2 17 0 -2.109116 -2.626736 1.996049 3 17 0 -1.693653 -3.150875 -1.524592 4 13 0 -2.171742 -1.783143 0.038300 5 1 0 -1.487752 5.365912 -1.216247 6 1 0 -1.794538 4.920500 1.202721 7 1 0 -0.698488 3.553230 -2.707359 8 6 0 -1.269474 4.386684 -0.811661 9 1 0 -1.316424 2.680649 2.115369 10 6 0 -1.439757 4.137794 0.545756 11 1 0 -0.204538 1.329040 -1.800126 12 6 0 -0.826678 3.368551 -1.649240 13 6 0 -1.168323 2.875627 1.060612 14 6 0 -0.545588 2.108553 -1.133502 15 6 0 -0.712729 1.854653 0.226949 16 6 0 3.160882 -0.005321 0.084188 17 6 0 3.882284 -0.129871 1.268581 18 6 0 5.249692 -0.393586 1.206487 19 6 0 5.895820 -0.531355 -0.014272 20 6 0 5.161482 -0.402075 -1.192050 21 6 0 3.800904 -0.140113 -1.148543 22 1 0 3.401905 -0.024133 2.229311 23 1 0 5.806446 -0.489963 2.129285 24 1 0 6.956804 -0.736508 -0.051424 25 1 0 5.650888 -0.506541 -2.151362 26 1 0 3.222397 -0.037027 -2.056609 27 8 0 1.817837 0.259084 0.032931 28 6 0 1.074768 0.324144 1.243277 29 1 0 1.393815 1.162511 1.864658 30 1 0 1.182321 -0.605012 1.806137 31 6 0 -0.382591 0.522056 0.854624 32 1 0 -0.987192 0.375291 1.745446 33 8 0 -0.738857 -0.594522 -0.045076 34 1 0 -0.026203 -0.743376 -0.689597 Lowest vibrational frequency (1/cm): -0.0028 Solvent BMIMPF6GIL reopt geom: 1 17 0 -3.930803 -0.787366 0.142655 2 17 0 -1.700743 -2.873600 1.935567 3 17 0 -1.780335 -3.041386 -1.637865 4 13 0 -2.088779 -1.853129 0.103502 5 1 0 -1.475055 5.411742 -1.238352 6 1 0 -1.817261 4.947808 1.172822 7 1 0 -0.665963 3.609558 -2.731430 8 6 0 -1.263989 4.429105 -0.838154 9 1 0 -1.353675 2.701043 2.074475 10 6 0 -1.453920 4.169996 0.514668 11 1 0 -0.184930 1.380896 -1.837613 12 6 0 -0.810074 3.416795 -1.676790 13 6 0 -1.190692 2.903730 1.023357 14 6 0 -0.536666 2.152462 -1.167076 15 6 0 -0.723213 1.888273 0.189134 16 6 0 3.148718 0.004591 0.089964 17 6 0 3.850229 -0.152823 1.282614 18 6 0 5.210629 -0.453522 1.236294 19 6 0 5.870054 -0.594753 0.023058 20 6 0 5.156282 -0.431275 -1.163078 21 6 0 3.802743 -0.133000 -1.135265 22 1 0 3.359903 -0.044094 2.238028 23 1 0 5.751374 -0.576157 2.165534 24 1 0 6.925435 -0.828792 -0.001943 25 1 0 5.656187 -0.537856 -2.116781 26 1 0 3.240477 -0.004227 -2.050260 27 8 0 1.814141 0.305276 0.023215 28 6 0 1.051866 0.352599 1.222120 29 1 0 1.360812 1.182129 1.860605 30 1 0 1.150969 -0.583894 1.773940 31 6 0 -0.400215 0.554114 0.817284 32 1 0 -1.014628 0.410712 1.701721 33 8 0 -0.756363 -0.561953 -0.084936 34 1 0 -0.060774 -0.690896 -0.751689 Lowest vibrational frequency (1/cm): -15.1234 Solvent PCMwater Gibbs free energy, B3LYP/PCMwater geom -2315.5081380 Solvent Air Gibbs free energy, B3LYP/PCMwater geom -2315.8033607 Solvent DCE Gibbs free energy, B3LYP/PCMwater geom -2315.8395593 Solvent DCE Gibbs free energy, Reoptimized geom -2315.8387990 Solvent HMIMPF6PGP Gibbs free energy, B3LYP/PCMwater geom -2315.8333094 Solvent HMIMPF6PGP Gibbs free energy, Reoptimized geom -2315.8323600 Solvent BMIMPF6 Gibbs free energy, B3LYP/PCMwater geom -2315.8330375 Solvent BMIMPF6 Gibbs free energy, Reoptimized geom -2315.8324830 Solvent BMIMPF6GIL Gibbs free energy, B3LYP/PCMwater geom -2315.8351975 Solvent BMIMPF6GIL Gibbs free energy, Reoptimized geom -2315.8340280 Solvent Water Gibbs free energy, B3LYP/PCMwater geom -2315.8270066 ++++++++++++++++++++++++ Molecule t56a Charge 1 B3LYP/6-31+G(d,p)/PCMWater energy -538.2161227 B3LYP/6-31+G(d,p)/PCMWater coordinates: 1 1 0 -2.839535 -0.839059 -0.465773 2 8 0 -1.779353 -0.584822 -0.550010 3 1 0 -2.835449 1.043892 1.345429 4 1 0 -1.405068 -0.883669 -1.396364 5 1 0 -3.248386 1.666768 -0.278158 6 1 0 -2.100289 2.546322 0.749424 7 6 0 -2.451174 1.553664 0.458466 8 1 0 -0.895524 1.226941 -1.050781 9 6 0 -1.285519 0.799583 -0.125114 10 8 0 -0.309819 0.611486 0.826361 11 1 0 0.789393 -1.705543 1.293863 12 1 0 3.098225 -2.392503 0.630779 13 1 0 4.542500 -0.817084 -0.643955 14 1 0 3.687475 1.442749 -1.237364 15 1 0 1.397737 2.129675 -0.552827 16 6 0 1.433647 -1.032993 0.737504 17 6 0 2.727868 -1.407701 0.362964 18 6 0 3.538893 -0.522077 -0.353859 19 6 0 3.057778 0.747536 -0.690741 20 6 0 1.768579 1.137504 -0.314936 21 6 0 0.970001 0.234014 0.387852 22 8 0 -4.137803 -1.179676 -0.307264 23 1 0 -4.653530 -1.260799 -1.125096 24 1 0 -4.282187 -1.990782 0.205315 Solvent Air reopt geom: 1 1 0 -4.339301 -2.174202 -1.864983 2 1 0 -4.806985 -0.712669 -1.867725 3 8 0 -4.050466 -1.275490 -1.674886 4 6 0 1.068887 0.312744 0.430586 5 6 0 1.566262 0.991953 -0.666754 6 6 0 2.749721 0.527967 -1.231452 7 6 0 3.401553 -0.574940 -0.691080 8 6 0 2.881869 -1.219013 0.426980 9 6 0 1.701682 -0.771051 1.009110 10 1 0 1.078550 1.874343 -1.057198 11 1 0 3.167261 1.043417 -2.084480 12 1 0 4.323942 -0.923362 -1.133008 13 1 0 3.396944 -2.066807 0.855497 14 1 0 1.286274 -1.241726 1.888550 15 8 0 -0.127210 0.748716 1.078571 16 6 0 -1.174158 1.047486 0.419305 17 1 0 -1.100867 1.102714 -0.660889 18 6 0 -2.285146 1.678609 1.144678 19 1 0 -2.069554 2.753045 1.185643 20 1 0 -3.223173 1.548461 0.613623 21 1 0 -1.425918 -1.569742 -0.035676 22 1 0 -2.354950 1.302281 2.161762 23 8 0 -2.072373 -0.880603 0.155150 24 1 0 -2.804385 -0.998705 -0.495609 Lowest vibrational frequency (1/cm): -115.6381 Solvent DCE reopt geom: 1 1 0 -3.699601 -1.404363 -2.297006 2 1 0 -4.530382 -0.380718 -1.481150 3 8 0 -3.886823 -1.099414 -1.397127 4 6 0 0.960050 0.186724 0.451764 5 6 0 1.486308 1.021628 -0.523743 6 6 0 2.715090 0.696167 -1.087889 7 6 0 3.405324 -0.437520 -0.669863 8 6 0 2.865346 -1.251959 0.319772 9 6 0 1.633803 -0.943168 0.888992 10 1 0 0.956527 1.913984 -0.827666 11 1 0 3.137346 1.340634 -1.846880 12 1 0 4.363386 -0.679894 -1.108592 13 1 0 3.400926 -2.130009 0.654117 14 1 0 1.203234 -1.559206 1.666356 15 8 0 -0.247676 0.503290 1.093967 16 6 0 -1.370739 0.640614 0.351242 17 1 0 -1.187230 0.943457 -0.676638 18 6 0 -2.426217 1.421459 1.064306 19 1 0 -2.085655 2.453995 1.136850 20 1 0 -3.362473 1.410018 0.509814 21 1 0 -1.254068 -1.437076 -0.077808 22 1 0 -2.583900 1.025540 2.065716 23 8 0 -1.961131 -0.820571 0.193003 24 1 0 -2.742986 -0.890188 -0.495823 Lowest vibrational frequency (1/cm): -165.2675 Solvent HMIMPF6PGP reopt geom: 1 1 0 -4.656495 -1.676924 -0.451463 2 1 0 -4.422712 -0.971823 -1.813037 3 8 0 -4.217455 -0.922145 -0.868885 4 6 0 0.998498 0.208226 0.424445 5 6 0 1.652548 1.034994 -0.478998 6 6 0 2.922094 0.674605 -0.918209 7 6 0 3.527018 -0.487726 -0.450202 8 6 0 2.858942 -1.296041 0.463494 9 6 0 1.585801 -0.952077 0.905766 10 1 0 1.187371 1.950060 -0.819697 11 1 0 3.442841 1.314051 -1.618106 12 1 0 4.517541 -0.757455 -0.789848 13 1 0 3.326698 -2.197123 0.836494 14 1 0 1.054068 -1.564267 1.620865 15 8 0 -0.254858 0.558858 0.942096 16 6 0 -1.300258 0.709298 0.080197 17 1 0 -1.000904 1.072767 -0.899466 18 6 0 -2.421702 1.477513 0.707156 19 1 0 -2.064985 2.485365 0.912743 20 1 0 -3.270045 1.543081 0.029607 21 1 0 -1.257748 -1.190629 -0.818985 22 1 0 -2.729615 1.013611 1.643118 23 8 0 -1.839987 -0.714914 -0.201450 24 1 0 -2.848196 -0.787879 -0.531923 Lowest vibrational frequency (1/cm): -85.6574 Solvent BMIMPF6 reopt geom: 1 1 0 -4.431598 -1.743830 0.250460 2 1 0 -4.618942 -1.420011 -1.252107 3 8 0 -4.226629 -1.088836 -0.432005 4 6 0 0.973605 0.190830 0.391382 5 6 0 1.727344 1.088396 -0.353415 6 6 0 3.021345 0.735751 -0.721197 7 6 0 3.553786 -0.490856 -0.336221 8 6 0 2.787552 -1.370303 0.421565 9 6 0 1.488571 -1.033747 0.788809 10 1 0 1.314340 2.049310 -0.629149 11 1 0 3.617047 1.429011 -1.299608 12 1 0 4.563074 -0.756164 -0.619633 13 1 0 3.197901 -2.322627 0.729285 14 1 0 0.880166 -1.703611 1.380305 15 8 0 -0.309996 0.532358 0.829901 16 6 0 -1.278278 0.766542 -0.108635 17 1 0 -0.886601 1.195328 -1.027458 18 6 0 -2.421388 1.532804 0.484478 19 1 0 -2.049517 2.510263 0.786851 20 1 0 -3.212935 1.672415 -0.248084 21 1 0 -1.432787 -0.872187 -1.414531 22 1 0 -2.814763 1.021342 1.361966 23 8 0 -1.800387 -0.604519 -0.556460 24 1 0 -2.852448 -0.794234 -0.520785 Lowest vibrational frequency (1/cm): -23.4078 Solvent BMIMPF6GIL reopt geom: 1 1 0 -4.027187 -2.168168 -0.122076 2 1 0 -3.416759 -1.575668 1.173947 3 8 0 -3.200967 -1.858480 0.274471 4 6 0 0.799739 0.144141 0.288347 5 6 0 1.707436 1.101396 -0.140960 6 6 0 3.018667 0.714472 -0.396307 7 6 0 3.410764 -0.607726 -0.211754 8 6 0 2.487133 -1.548723 0.231308 9 6 0 1.170671 -1.176584 0.484020 10 1 0 1.397863 2.130779 -0.261441 11 1 0 3.735493 1.452552 -0.730020 12 1 0 4.433014 -0.901434 -0.407180 13 1 0 2.787422 -2.577156 0.380215 14 1 0 0.440257 -1.894661 0.829730 15 8 0 -0.513030 0.514391 0.611932 16 6 0 -1.319105 0.973510 -0.385703 17 1 0 -0.781815 1.475255 -1.186776 18 6 0 -2.482230 1.745791 0.157707 19 1 0 -2.105229 2.667931 0.598559 20 1 0 -3.174874 2.001314 -0.641937 21 1 0 -2.288932 -0.064059 -1.940644 22 1 0 -3.001223 1.174615 0.925956 23 8 0 -1.833887 -0.293109 -1.110996 24 1 0 -2.454759 -0.906953 -0.514683 Lowest vibrational frequency (1/cm): -63.0907 Solvent Water reopt geom: 1 1 0 -4.139435 -1.862044 -0.345396 2 1 0 -3.450583 -1.491112 0.983730 3 8 0 -3.276704 -1.815472 0.089124 4 6 0 0.809418 0.144178 0.329290 5 6 0 1.676954 1.047304 -0.270814 6 6 0 2.988261 0.656502 -0.520383 7 6 0 3.426794 -0.614451 -0.161669 8 6 0 2.546462 -1.500326 0.451047 9 6 0 1.229878 -1.125000 0.698025 10 1 0 1.339532 2.040585 -0.531684 11 1 0 3.669736 1.354580 -0.987389 12 1 0 4.448616 -0.910350 -0.354971 13 1 0 2.880147 -2.488905 0.735806 14 1 0 0.533012 -1.803341 1.169780 15 8 0 -0.503066 0.510650 0.653809 16 6 0 -1.326680 0.943312 -0.369767 17 1 0 -0.794911 1.506502 -1.131500 18 6 0 -2.520199 1.666075 0.181794 19 1 0 -2.185350 2.596240 0.638122 20 1 0 -3.214207 1.901307 -0.622636 21 1 0 -2.120075 -0.065311 -1.978203 22 1 0 -3.024039 1.060387 0.933482 23 8 0 -1.751319 -0.297746 -1.110090 24 1 0 -2.453785 -0.930138 -0.573792 Lowest vibrational frequency (1/cm): -69.1415 Solvent PCMwater Gibbs free energy, B3LYP/PCMwater geom -538.0549610 Solvent Air Gibbs free energy, B3LYP/PCMwater geom -538.1303454 Solvent Air Gibbs free energy, Reoptimized geom -538.1434090 Solvent DCE Gibbs free energy, B3LYP/PCMwater geom -538.2242756 Solvent DCE Gibbs free energy, Reoptimized geom -538.2257860 Solvent HMIMPF6PGP Gibbs free energy, B3LYP/PCMwater geom -538.2243278 Solvent HMIMPF6PGP Gibbs free energy, Reoptimized geom -538.2247580 Solvent BMIMPF6 Gibbs free energy, B3LYP/PCMwater geom -538.2273678 Solvent BMIMPF6 Gibbs free energy, Reoptimized geom -538.2278450 Solvent BMIMPF6GIL Gibbs free energy, B3LYP/PCMwater geom -538.2278267 Solvent BMIMPF6GIL Gibbs free energy, Reoptimized geom -538.2308240 Solvent Water Gibbs free energy, B3LYP/PCMwater geom -538.2359265 Solvent Water Gibbs free energy, Reoptimized geom -538.2381500 ++++++++++++++++++++++++ Molecule 6b Charge 1 B3LYP/6-31+G(d,p)/PCMWater energy -461.7557702 B3LYP/6-31+G(d,p)/PCMWater coordinates: 1 1 0 -1.645539 1.702416 1.797268 2 8 0 -2.330260 1.415643 1.174244 3 1 0 -3.399824 -0.196080 -1.422354 4 1 0 -2.462573 2.164353 0.572887 5 1 0 -3.974330 -0.505983 0.264213 6 1 0 -3.329259 -1.829403 -0.709514 7 6 0 -3.235380 -0.752628 -0.499051 8 1 0 -1.605907 -0.873371 1.028732 9 6 0 -1.880885 -0.554017 0.025965 10 8 0 -0.954177 -0.215408 -0.784025 11 1 0 0.617223 1.729724 -1.396713 12 1 0 3.036721 1.925161 -0.785566 13 1 0 4.124230 0.126547 0.544507 14 1 0 2.815932 -1.865262 1.251290 15 1 0 0.419891 -2.069565 0.632729 16 6 0 1.115793 0.962413 -0.815253 17 6 0 2.465165 1.059620 -0.467535 18 6 0 3.074197 0.047671 0.282530 19 6 0 2.339506 -1.071530 0.685667 20 6 0 0.986945 -1.188877 0.350824 21 6 0 0.414482 -0.154388 -0.379685 Solvent Air reopt geom: 1 6 0 0.445342 -0.165003 -0.421526 2 6 0 0.989032 -1.140240 0.394509 3 6 0 2.329311 -1.010043 0.739465 4 6 0 3.076787 0.062499 0.263804 5 6 0 2.496109 1.010049 -0.573316 6 6 0 1.160091 0.898479 -0.936852 7 1 0 0.417734 -1.997001 0.723657 8 1 0 2.790251 -1.760492 1.365416 9 1 0 4.119508 0.150083 0.533240 10 1 0 3.082306 1.834987 -0.951715 11 1 0 0.685004 1.614493 -1.591129 12 8 0 -0.922420 -0.236826 -0.840738 13 6 0 -1.852657 -0.632729 -0.093899 14 1 0 -1.611953 -0.928089 0.922875 15 6 0 -3.203771 -0.777022 -0.624437 16 1 0 -3.433850 -1.850131 -0.654774 17 1 0 -3.912081 -0.337545 0.079373 18 1 0 -2.524805 2.342627 1.015872 19 1 0 -3.305839 -0.352892 -1.618790 20 8 0 -2.223338 1.489908 1.346814 21 1 0 -2.008811 1.641924 2.273311 Lowest vibrational frequency (1/cm): -3.9569 Solvent DCE reopt geom: 1 6 0 0.418796 -0.152961 -0.380199 2 6 0 0.979715 -1.173948 0.364104 3 6 0 2.325547 -1.059149 0.696824 4 6 0 3.063780 0.043831 0.280275 5 6 0 2.464904 1.042318 -0.481927 6 6 0 1.122912 0.947485 -0.829668 7 1 0 0.405359 -2.041290 0.659360 8 1 0 2.796115 -1.843942 1.272277 9 1 0 4.110367 0.119663 0.540433 10 1 0 3.040024 1.895862 -0.812457 11 1 0 0.633867 1.704604 -1.425631 12 8 0 -0.946647 -0.210409 -0.790121 13 6 0 -1.868869 -0.596176 -0.014464 14 1 0 -1.609358 -0.927528 0.984975 15 6 0 -3.214783 -0.761964 -0.538567 16 1 0 -3.332785 -1.840557 -0.719177 17 1 0 -3.948956 -0.497067 0.219645 18 1 0 -2.630482 2.176459 0.743487 19 1 0 -3.368890 -0.225868 -1.470881 20 8 0 -2.296054 1.444109 1.278814 21 1 0 -1.552610 1.813564 1.774059 Lowest vibrational frequency (1/cm): -11.3212 Solvent HMIMPF6PGP reopt geom: 1 6 0 0.416835 -0.138016 -0.368201 2 6 0 0.974729 -1.160776 0.376101 3 6 0 2.323112 -1.057493 0.701333 4 6 0 3.069023 0.037077 0.276936 5 6 0 2.474460 1.038047 -0.485052 6 6 0 1.129588 0.954115 -0.824230 7 1 0 0.393827 -2.021982 0.675950 8 1 0 2.789745 -1.844757 1.276641 9 1 0 4.117786 0.104147 0.530542 10 1 0 3.055465 1.884915 -0.822380 11 1 0 0.643655 1.712692 -1.420968 12 8 0 -0.948687 -0.186156 -0.771633 13 6 0 -1.870843 -0.563390 0.012384 14 1 0 -1.604939 -0.915823 1.002012 15 6 0 -3.216252 -0.742082 -0.516404 16 1 0 -3.292939 -1.808076 -0.774681 17 1 0 -3.957679 -0.552263 0.255595 18 1 0 -2.662567 2.097830 0.694557 19 1 0 -3.391676 -0.152395 -1.412301 20 8 0 -2.313359 1.394339 1.257491 21 1 0 -1.537333 1.777084 1.687467 Lowest vibrational frequency (1/cm): -30.6128 Solvent BMIMPF6 reopt geom: 1 6 0 0.411445 -0.134434 -0.359416 2 6 0 0.972049 -1.157703 0.382401 3 6 0 2.321656 -1.055608 0.703369 4 6 0 3.067248 0.038801 0.277924 5 6 0 2.470486 1.041100 -0.480596 6 6 0 1.124309 0.958070 -0.814990 7 1 0 0.391390 -2.018139 0.684487 8 1 0 2.789369 -1.843599 1.276843 9 1 0 4.116806 0.105061 0.528491 10 1 0 3.050531 1.888471 -0.818387 11 1 0 0.636244 1.717806 -1.408509 12 8 0 -0.953954 -0.179887 -0.759168 13 6 0 -1.876646 -0.547826 0.032924 14 1 0 -1.606527 -0.915486 1.015585 15 6 0 -3.222125 -0.730548 -0.499352 16 1 0 -3.274357 -1.780861 -0.818076 17 1 0 -3.965135 -0.594183 0.281601 18 1 0 -2.631412 2.056011 0.630350 19 1 0 -3.410843 -0.098005 -1.363061 20 8 0 -2.308694 1.369470 1.229401 21 1 0 -1.509889 1.738523 1.629338 Lowest vibrational frequency (1/cm): -32.7694 Solvent BMIMPF6GIL reopt geom: 1 6 0 0.415193 -0.136437 -0.364060 2 6 0 0.973472 -1.158766 0.380688 3 6 0 2.322547 -1.056600 0.703749 4 6 0 3.069396 0.036408 0.276803 5 6 0 2.474696 1.037091 -0.485516 6 6 0 1.129012 0.954366 -0.822000 7 1 0 0.391945 -2.018470 0.683437 8 1 0 2.788851 -1.843453 1.279970 9 1 0 4.118586 0.102708 0.529042 10 1 0 3.056011 1.883036 -0.824762 11 1 0 0.642860 1.713311 -1.418144 12 8 0 -0.950534 -0.182184 -0.764972 13 6 0 -1.872842 -0.556075 0.022442 14 1 0 -1.605117 -0.916168 1.008629 15 6 0 -3.218130 -0.735723 -0.508213 16 1 0 -3.277780 -1.791543 -0.808534 17 1 0 -3.960655 -0.584609 0.270793 18 1 0 -2.663825 2.073922 0.670851 19 1 0 -3.403830 -0.116245 -1.381917 20 8 0 -2.313313 1.383428 1.249350 21 1 0 -1.524593 1.769039 1.653526 Lowest vibrational frequency (1/cm): -28.5918 Solvent Water reopt geom: 1 6 0 0.367577 -0.079531 -0.342263 2 6 0 0.947222 -1.153216 0.317928 3 6 0 2.301866 -1.092880 0.627770 4 6 0 3.058565 0.018835 0.270007 5 6 0 2.457921 1.078756 -0.401508 6 6 0 1.102234 1.036113 -0.710765 7 1 0 0.355103 -2.019731 0.577888 8 1 0 2.766039 -1.923332 1.141898 9 1 0 4.112257 0.056266 0.509382 10 1 0 3.040992 1.944522 -0.684274 11 1 0 0.618111 1.850159 -1.231468 12 8 0 -0.983898 -0.120242 -0.727393 13 6 0 -1.938756 -0.249854 0.234307 14 1 0 -1.607715 -0.771503 1.126967 15 6 0 -3.242206 -0.709873 -0.331347 16 1 0 -3.111921 -1.731395 -0.685289 17 1 0 -4.011658 -0.697719 0.435976 18 1 0 -2.401304 1.833993 0.157006 19 1 0 -3.540767 -0.080609 -1.168708 20 8 0 -2.225745 1.173270 0.853394 21 1 0 -1.471965 1.495005 1.381653 Lowest vibrational frequency (1/cm): -7.4102 Solvent PCMwater Gibbs free energy, B3LYP/PCMwater geom -461.6196730 Solvent Air Gibbs free energy, B3LYP/PCMwater geom -461.6779801 Solvent Air Gibbs free energy, Reoptimized geom -461.6840570 Solvent DCE Gibbs free energy, B3LYP/PCMwater geom -461.7651538 Solvent DCE Gibbs free energy, Reoptimized geom -461.7673620 Solvent HMIMPF6PGP Gibbs free energy, B3LYP/PCMwater geom -461.7619929 Solvent HMIMPF6PGP Gibbs free energy, Reoptimized geom -461.7644250 Solvent BMIMPF6 Gibbs free energy, B3LYP/PCMwater geom -461.7638705 Solvent BMIMPF6 Gibbs free energy, Reoptimized geom -461.7653220 Solvent BMIMPF6GIL Gibbs free energy, B3LYP/PCMwater geom -461.7650118 Solvent BMIMPF6GIL Gibbs free energy, Reoptimized geom -461.7655620 Solvent Water Gibbs free energy, B3LYP/PCMwater geom -461.7670921 Solvent Water Gibbs free energy, Reoptimized geom -461.7657340 ++++++++++++++++++++++++ Molecule 3ap Charge 1 B3LYP/6-31+G(d,p)/PCMWater energy -538.2001604 B3LYP/6-31+G(d,p)/PCMWater coordinates: 1 1 0 3.852427 -0.951959 -0.028986 2 1 0 3.324655 -0.602830 -1.630724 3 8 0 3.624370 -0.199383 -0.797704 4 6 0 -1.253297 0.367892 -0.273550 5 6 0 -1.919028 0.659208 0.919173 6 6 0 -3.116124 -0.007261 1.203689 7 6 0 -3.645375 -0.935294 0.302696 8 6 0 -2.971860 -1.199755 -0.895539 9 6 0 -1.771070 -0.550422 -1.188880 10 1 0 -1.528184 1.401010 1.607542 11 1 0 -3.638162 0.213631 2.129739 12 1 0 -4.577055 -1.444301 0.528665 13 1 0 -3.377348 -1.916516 -1.603123 14 1 0 -1.232515 -0.747072 -2.110115 15 8 0 -0.077643 1.014978 -0.645023 16 6 0 0.852858 1.305790 0.300887 17 1 0 0.713507 0.820925 1.264356 18 6 0 1.901105 2.102020 0.032423 19 1 0 2.608804 2.324932 0.822920 20 1 0 2.950466 0.476127 -0.494843 21 1 0 3.628558 -2.614812 0.983918 22 1 0 1.996522 2.616643 -0.918808 23 8 0 4.167872 -1.808767 0.951959 24 1 0 5.098261 -2.083477 0.970212 Solvent Air reopt geom: 1 1 0 2.493554 -2.467412 -2.009136 2 8 0 2.737796 -1.577671 -1.734097 3 1 0 2.496170 2.536552 0.565856 4 1 0 3.564952 -1.383439 -2.187616 5 1 0 2.901420 1.692762 2.098881 6 1 0 1.648471 2.930268 2.074853 7 6 0 2.108810 2.121238 1.492029 8 1 0 0.695515 0.480034 2.031903 9 6 0 1.059514 1.131157 1.244767 10 8 0 0.408073 1.185628 0.162687 11 1 0 -0.047303 -0.028438 -2.058437 12 1 0 -2.047076 -1.418369 -2.591565 13 1 0 -3.812685 -1.739044 -0.889728 14 1 0 -3.610723 -0.663821 1.327129 15 1 0 -1.644115 0.739092 1.852008 16 6 0 -0.831426 -0.188235 -1.333138 17 6 0 -1.949698 -0.962757 -1.616542 18 6 0 -2.941678 -1.143175 -0.657654 19 6 0 -2.827921 -0.544317 0.591944 20 6 0 -1.716897 0.233797 0.898908 21 6 0 -0.744039 0.371743 -0.073818 22 8 0 2.467493 -0.657315 0.842640 23 1 0 2.645280 -1.374630 1.458817 24 1 0 2.558259 -1.032342 -0.059807 Lowest vibrational frequency (1/cm): -6.0672 Solvent DCE reopt geom: 1 1 0 5.101167 -1.939697 1.074591 2 8 0 4.152052 -1.749259 1.009680 3 1 0 2.008850 2.595994 -0.931276 4 1 0 3.689891 -2.600260 1.064366 5 1 0 2.890152 0.462232 -0.514916 6 1 0 2.637070 2.263571 0.790435 7 6 0 1.919121 2.065593 0.007551 8 1 0 0.745737 0.789862 1.236126 9 6 0 0.869874 1.282896 0.278558 10 8 0 -0.078236 1.025072 -0.646187 11 1 0 -1.277811 -0.656993 -2.153791 12 1 0 -3.407409 -1.827832 -1.648996 13 1 0 -4.552234 -1.438424 0.515455 14 1 0 -3.571649 0.137987 2.154952 15 1 0 -1.467524 1.322119 1.641085 16 6 0 -1.788968 -0.498304 -1.214249 17 6 0 -2.981732 -1.148038 -0.923210 18 6 0 -3.624383 -0.929912 0.292329 19 6 0 -3.071206 -0.048446 1.214183 20 6 0 -1.880830 0.616522 0.934150 21 6 0 -1.246076 0.372027 -0.277381 22 8 0 3.550230 -0.233760 -0.822294 23 1 0 3.198777 -0.683761 -1.612680 24 1 0 3.796881 -0.937881 -0.037597 Lowest vibrational frequency (1/cm): -17.6165 Solvent HMIMPF6PGP reopt geom: 1 1 0 5.017963 -1.915965 1.202915 2 8 0 4.081913 -1.812713 0.977259 3 1 0 1.946178 2.608179 -0.928684 4 1 0 3.724571 -2.702567 0.844549 5 1 0 2.955527 0.475944 -0.516583 6 1 0 2.583572 2.305130 0.794238 7 6 0 1.871586 2.081361 0.013260 8 1 0 0.749932 0.753996 1.234810 9 6 0 0.862453 1.249511 0.277331 10 8 0 -0.061456 0.935939 -0.661219 11 1 0 -1.306272 -0.745484 -2.132957 12 1 0 -3.467176 -1.844597 -1.605399 13 1 0 -4.603327 -1.376062 0.547948 14 1 0 -3.581357 0.209596 2.152774 15 1 0 -1.447268 1.325440 1.614768 16 6 0 -1.813455 -0.551151 -1.197883 17 6 0 -3.023723 -1.160751 -0.894227 18 6 0 -3.661734 -0.898312 0.314988 19 6 0 -3.085655 -0.011653 1.217070 20 6 0 -1.877536 0.614284 0.923792 21 6 0 -1.247374 0.326105 -0.280730 22 8 0 3.682084 -0.156276 -0.784135 23 1 0 3.466027 -0.542357 -1.650410 24 1 0 3.846272 -0.926292 -0.032590 Lowest vibrational frequency (1/cm): -15.6494 Solvent BMIMPF6 reopt geom: 1 1 0 5.297187 -1.851634 0.939572 2 8 0 4.339220 -1.710680 0.944238 3 1 0 1.955630 2.595731 -0.789366 4 1 0 3.929777 -2.587323 0.971107 5 1 0 2.929706 0.427646 -0.508889 6 1 0 2.558891 2.242804 0.936663 7 6 0 1.859317 2.046214 0.137566 8 1 0 0.710893 0.682256 1.294601 9 6 0 0.849142 1.204131 0.354745 10 8 0 -0.049019 0.907809 -0.618372 11 1 0 -1.276094 -0.766517 -2.117360 12 1 0 -3.471659 -1.822690 -1.649076 13 1 0 -4.666797 -1.314721 0.463047 14 1 0 -3.668130 0.267920 2.085816 15 1 0 -1.498027 1.342083 1.604745 16 6 0 -1.809308 -0.553824 -1.200944 17 6 0 -3.039150 -1.139558 -0.930470 18 6 0 -3.710288 -0.855068 0.255731 19 6 0 -3.147398 0.029856 1.167978 20 6 0 -1.919683 0.631802 0.907606 21 6 0 -1.256842 0.321940 -0.273902 22 8 0 3.591196 -0.231192 -0.855626 23 1 0 3.197666 -0.695664 -1.613728 24 1 0 3.905513 -0.930012 -0.074798 Lowest vibrational frequency (1/cm): -12.0340 Solvent BMIMPF6GIL reopt geom: 1 1 0 4.925956 -2.135135 1.057441 2 8 0 3.990613 -1.901502 0.962296 3 1 0 1.952577 2.662966 -0.996160 4 1 0 3.508426 -2.731335 0.833022 5 1 0 2.915022 0.487573 -0.439454 6 1 0 2.560298 2.468384 0.752805 7 6 0 1.860642 2.197216 -0.024038 8 1 0 0.736842 0.926868 1.251420 9 6 0 0.858244 1.367958 0.269066 10 8 0 -0.046885 0.988722 -0.665772 11 1 0 -1.212515 -0.769660 -2.106865 12 1 0 -3.332157 -1.942329 -1.572859 13 1 0 -4.504377 -1.474725 0.561968 14 1 0 -3.558848 0.184505 2.139724 15 1 0 -1.468308 1.372246 1.595341 16 6 0 -1.734689 -0.575696 -1.179959 17 6 0 -2.922325 -1.226691 -0.872767 18 6 0 -3.580624 -0.964711 0.325696 19 6 0 -3.047328 -0.036752 1.212485 20 6 0 -1.862488 0.630647 0.915195 21 6 0 -1.210560 0.343090 -0.278109 22 8 0 3.620932 -0.159144 -0.717427 23 1 0 3.401633 -0.505930 -1.599409 24 1 0 3.761662 -0.965258 0.007244 Lowest vibrational frequency (1/cm): -18.9810 Solvent Water reopt geom: 1 1 0 5.267100 -1.984939 0.961317 2 8 0 4.318389 -1.801070 0.996310 3 1 0 1.895361 2.613591 -0.900434 4 1 0 3.878965 -2.655282 0.884978 5 1 0 3.020987 0.410993 -0.444789 6 1 0 2.514431 2.337314 0.833049 7 6 0 1.807302 2.106038 0.050341 8 1 0 0.708328 0.741238 1.252874 9 6 0 0.827687 1.242128 0.300308 10 8 0 -0.071920 0.887545 -0.667170 11 1 0 -1.334609 -0.795811 -2.122743 12 1 0 -3.527390 -1.834812 -1.609334 13 1 0 -4.683971 -1.303456 0.519557 14 1 0 -3.646034 0.284838 2.112789 15 1 0 -1.481423 1.341345 1.588004 16 6 0 -1.851784 -0.570476 -1.200435 17 6 0 -3.079783 -1.147612 -0.904155 18 6 0 -3.729206 -0.850399 0.291341 19 6 0 -3.144733 0.037899 1.186637 20 6 0 -1.918550 0.631717 0.900396 21 6 0 -1.278238 0.310939 -0.290923 22 8 0 3.735728 -0.190572 -0.758989 23 1 0 3.412593 -0.640026 -1.556337 24 1 0 3.972514 -0.929822 0.008293 Lowest vibrational frequency (1/cm): -21.8273 Solvent PCMwater Gibbs free energy, B3LYP/PCMwater geom -538.0465740 Solvent Air Gibbs free energy, B3LYP/PCMwater geom -538.1217510 Solvent Air Gibbs free energy, Reoptimized geom -538.1452330 Solvent DCE Gibbs free energy, B3LYP/PCMwater geom -538.2154858 Solvent DCE Gibbs free energy, Reoptimized geom -538.2163340 Solvent HMIMPF6PGP Gibbs free energy, B3LYP/PCMwater geom -538.2158936 Solvent HMIMPF6PGP Gibbs free energy, Reoptimized geom -538.2156920 Solvent BMIMPF6 Gibbs free energy, B3LYP/PCMwater geom -538.2191481 Solvent BMIMPF6 Gibbs free energy, Reoptimized geom -538.2194490 Solvent BMIMPF6GIL Gibbs free energy, B3LYP/PCMwater geom -538.2194789 Solvent BMIMPF6GIL Gibbs free energy, Reoptimized geom -538.2196300 Solvent Water Gibbs free energy, B3LYP/PCMwater geom -538.2295491 Solvent Water Gibbs free energy, Reoptimized geom -538.2320120 ++++++++++++++++++++++++ Molecule 3b Charge 1 B3LYP/6-31+G(d,p)/PCMWater energy -231.9121119 B3LYP/6-31+G(d,p)/PCMWater coordinates: 1 1 0 2.771228 0.998025 0.412124 2 6 0 2.364790 0.247009 -0.260701 3 1 0 2.411408 0.464977 -1.324648 4 1 0 0.213904 0.570782 0.069055 5 6 0 1.852115 -0.902716 0.198778 6 1 0 1.823054 -1.129190 1.261584 7 1 0 1.463749 -1.662047 -0.475406 8 8 0 -2.522593 -0.540723 -0.131122 9 1 0 -2.964645 -0.809613 0.689963 10 1 0 -3.211919 -0.257915 -0.753024 11 8 0 -0.671952 1.021626 0.082280 12 1 0 -1.526572 0.315827 0.016768 13 1 0 -0.725277 1.596172 0.865854 Solvent Air reopt geom: 1 1 0 -0.663804 1.227602 1.395885 2 1 0 -1.451981 0.357120 0.159075 3 8 0 -0.597386 0.903352 0.485746 4 1 0 -3.137879 0.110357 -1.014566 5 1 0 -3.050647 -1.002939 0.079394 6 8 0 -2.548380 -0.323680 -0.385875 7 1 0 1.492833 -1.726224 0.047674 8 1 0 2.224445 -0.722015 1.410677 9 6 0 1.930883 -0.789326 0.369949 10 1 0 0.296582 0.454303 0.320038 11 1 0 1.938389 0.109432 -1.543715 12 6 0 2.175714 0.200279 -0.490844 13 1 0 2.668521 1.113953 -0.181933 Lowest vibrational frequency (1/cm): -2.7397 Solvent DCE reopt geom: 1 1 0 -0.715395 1.440301 1.143196 2 1 0 -1.480321 0.335941 0.070028 3 8 0 -0.639696 1.009637 0.271738 4 1 0 -3.100952 -0.154183 -0.923805 5 1 0 -3.006140 -0.845809 0.471740 6 8 0 -2.477854 -0.503740 -0.266800 7 1 0 1.384128 -1.680047 -0.265305 8 1 0 2.005415 -0.990719 1.330742 9 6 0 1.860990 -0.864007 0.264510 10 1 0 0.243964 0.551374 0.210795 11 1 0 2.153052 0.346878 -1.440377 12 6 0 2.276812 0.229925 -0.370388 13 1 0 2.773286 1.036661 0.155431 Lowest vibrational frequency (1/cm): 0.0006 Solvent HMIMPF6PGP reopt geom: 1 1 0 -0.760807 1.402116 1.217559 2 1 0 -1.517255 0.337115 0.090933 3 8 0 -0.678481 1.015673 0.328984 4 1 0 -3.084385 -0.122953 -0.960135 5 1 0 -3.048497 -0.823746 0.430077 6 8 0 -2.491084 -0.491321 -0.288786 7 1 0 1.403115 -1.685451 -0.244577 8 1 0 2.062951 -0.974466 1.325748 9 6 0 1.897094 -0.864266 0.260735 10 1 0 0.200873 0.564108 0.257982 11 1 0 2.163167 0.315281 -1.468712 12 6 0 2.308871 0.214202 -0.400005 13 1 0 2.821727 1.025922 0.101702 Lowest vibrational frequency (1/cm): -35.4265 Solvent BMIMPF6 reopt geom: 1 1 0 -0.755137 1.623809 0.776870 2 1 0 -1.553317 0.299240 0.022420 3 8 0 -0.710290 1.019875 0.016414 4 1 0 -3.206479 -0.349618 -0.724158 5 1 0 -3.029945 -0.692986 0.782126 6 8 0 -2.548802 -0.577269 -0.050337 7 1 0 1.489339 -1.615676 -0.561818 8 1 0 1.812901 -1.182944 1.202685 9 6 0 1.873614 -0.902834 0.157919 10 1 0 0.169197 0.569750 0.028750 11 1 0 2.496850 0.519835 -1.269814 12 6 0 2.418778 0.248363 -0.223993 13 1 0 2.820581 0.952667 0.494439 Lowest vibrational frequency (1/cm): -16.3444 Solvent BMIMPF6GIL reopt geom: 1 1 0 -0.769474 1.401583 1.211968 2 1 0 -1.517712 0.334964 0.082516 3 8 0 -0.682017 1.018829 0.322071 4 1 0 -3.086935 -0.124812 -0.958035 5 1 0 -3.037644 -0.828338 0.429908 6 8 0 -2.486760 -0.497438 -0.294958 7 1 0 1.403549 -1.686120 -0.223278 8 1 0 2.059953 -0.953717 1.338944 9 6 0 1.897598 -0.858831 0.271909 10 1 0 0.197912 0.568803 0.255848 11 1 0 2.166421 0.297458 -1.472644 12 6 0 2.310739 0.210541 -0.402480 13 1 0 2.821659 1.029292 0.089736 Lowest vibrational frequency (1/cm): -97.9334 Solvent Water reopt geom: 1 1 0 -0.833059 1.476915 1.123861 2 1 0 -1.497104 0.352095 0.042952 3 8 0 -0.712740 1.089974 0.241841 4 1 0 -3.079599 -0.185406 -0.901537 5 1 0 -2.948964 -0.834474 0.493337 6 8 0 -2.439972 -0.564772 -0.283377 7 1 0 1.367518 -1.681784 -0.259599 8 1 0 2.010477 -1.014224 1.335524 9 6 0 1.875972 -0.884673 0.268688 10 1 0 0.169595 0.656073 0.222890 11 1 0 2.199107 0.320345 -1.432328 12 6 0 2.324809 0.194651 -0.363962 13 1 0 2.841249 0.987493 0.163214 Lowest vibrational frequency (1/cm): -24.2831 Solvent PCMwater Gibbs free energy, B3LYP/PCMwater geom -231.8349880 Solvent Air Gibbs free energy, B3LYP/PCMwater geom -231.8208726 Solvent Air Gibbs free energy, Reoptimized geom -231.8231530 Solvent DCE Gibbs free energy, B3LYP/PCMwater geom -231.9121449 Solvent DCE Gibbs free energy, Reoptimized geom -231.9123260 Solvent HMIMPF6PGP Gibbs free energy, B3LYP/PCMwater geom -231.9151534 Solvent HMIMPF6PGP Gibbs free energy, Reoptimized geom -231.9150720 Solvent BMIMPF6 Gibbs free energy, B3LYP/PCMwater geom -231.9189758 Solvent BMIMPF6 Gibbs free energy, Reoptimized geom -231.9182380 Solvent BMIMPF6GIL Gibbs free energy, B3LYP/PCMwater geom -231.9184182 Solvent BMIMPF6GIL Gibbs free energy, Reoptimized geom -231.9190270 Solvent Water Gibbs free energy, B3LYP/PCMwater geom -231.9317667 Solvent Water Gibbs free energy, Reoptimized geom -231.9321980 ++++++++++++++++++++++++ Molecule MIMCl Charge -1 B3LYP/6-31+G(d,p)/PCMWater energy -725.9439512 B3LYP/6-31+G(d,p)/PCMWater coordinates: 1 1 0 0.686506 -0.493901 -0.000116 2 6 0 -0.397863 -0.502661 -0.000012 3 7 0 -1.173074 -1.578793 -0.000014 4 7 0 -1.127469 0.649243 0.000183 5 6 0 -2.465486 -1.092856 0.000169 6 6 0 -2.457549 0.283115 0.000236 7 6 0 -0.601157 2.010572 0.000242 8 1 0 -3.321880 -1.753125 0.000217 9 1 0 -3.251501 1.014802 0.000356 10 1 0 -0.935974 2.547093 -0.891005 11 1 0 -0.936070 2.547048 0.891479 12 1 0 0.488191 1.963913 0.000301 13 17 0 3.465109 -0.206353 -0.000366 Solvent Air reopt geom: 1 17 0 2.922984 0.814414 -0.000195 2 1 0 0.680730 1.674887 0.000114 3 1 0 -0.683877 2.407291 0.888894 4 1 0 -0.683990 2.407403 -0.888401 5 1 0 -3.141348 1.116518 0.000364 6 1 0 -3.480453 -1.621465 0.000190 7 6 0 -0.402148 1.840231 0.000193 8 6 0 -2.425278 0.313356 0.000247 9 6 0 -2.566485 -1.049524 0.000158 10 7 0 -1.070986 0.547334 0.000155 11 7 0 -1.335892 -1.656121 0.000014 12 6 0 -0.460480 -0.667722 0.000016 13 1 0 0.619004 -0.738506 -0.000078 Lowest vibrational frequency (1/cm): -3.3578 Solvent DCE reopt geom: 1 17 0 3.524188 -0.136366 0.000257 2 1 0 0.487694 1.942917 0.000154 3 1 0 -0.929024 2.527373 0.887953 4 1 0 -0.929010 2.527385 -0.887665 5 1 0 -3.239239 1.025218 0.000808 6 1 0 -3.339084 -1.732179 0.000333 7 6 0 -0.597282 1.990949 0.000145 8 6 0 -2.456827 0.286462 0.000451 9 6 0 -2.479866 -1.081916 0.000200 10 7 0 -1.128696 0.637682 0.000142 11 7 0 -1.196139 -1.575213 -0.000262 12 6 0 -0.412629 -0.513819 -0.000295 13 1 0 0.667699 -0.510395 -0.000552 Lowest vibrational frequency (1/cm): -59.5757 Solvent HMIMPF6PGP reopt geom: 1 17 0 3.491349 -0.108683 -0.000162 2 1 0 0.493443 1.938681 0.000213 3 1 0 -0.922920 2.523534 0.887982 4 1 0 -0.922888 2.523567 -0.887587 5 1 0 -3.233739 1.028453 0.000515 6 1 0 -3.341874 -1.728118 0.000228 7 6 0 -0.591459 1.986768 0.000194 8 6 0 -2.453626 0.287259 0.000320 9 6 0 -2.480647 -1.080621 0.000169 10 7 0 -1.124473 0.634563 0.000166 11 7 0 -1.198580 -1.578346 -0.000076 12 6 0 -0.411691 -0.519143 -0.000076 13 1 0 0.668888 -0.519818 -0.000217 Lowest vibrational frequency (1/cm): -54.0801 Solvent BMIMPF6 reopt geom: 1 17 0 3.492802 -0.146111 -0.000132 2 1 0 0.487856 1.948323 0.000196 3 1 0 -0.931074 2.528012 0.887920 4 1 0 -0.931075 2.528065 -0.887496 5 1 0 -3.235998 1.024020 0.000534 6 1 0 -3.333746 -1.732702 0.000226 7 6 0 -0.597273 1.992793 0.000197 8 6 0 -2.453054 0.285844 0.000327 9 6 0 -2.474916 -1.082083 0.000165 10 7 0 -1.125320 0.638394 0.000163 11 7 0 -1.190642 -1.574935 -0.000095 12 6 0 -0.408145 -0.512191 -0.000093 13 1 0 0.672367 -0.509334 -0.000242 Lowest vibrational frequency (1/cm): -50.3825 Solvent BMIMPF6GIL reopt geom: 1 17 0 3.507125 -0.151104 -0.000069 2 1 0 0.486299 1.949006 0.000186 3 1 0 -0.932611 2.528682 0.887935 4 1 0 -0.932616 2.528731 -0.887528 5 1 0 -3.237610 1.023693 0.000577 6 1 0 -3.334194 -1.733238 0.000242 7 6 0 -0.598863 1.993426 0.000189 8 6 0 -2.454319 0.285848 0.000347 9 6 0 -2.475641 -1.082180 0.000171 10 7 0 -1.126734 0.638921 0.000160 11 7 0 -1.191166 -1.574361 -0.000122 12 6 0 -0.409157 -0.511388 -0.000125 13 1 0 0.671272 -0.507939 -0.000291 Lowest vibrational frequency (1/cm): -50.1760 Solvent Water reopt geom: 1 17 0 3.463239 -0.466809 -0.000328 2 1 0 0.440587 2.034754 0.000186 3 1 0 -0.998186 2.567485 0.887276 4 1 0 -0.998249 2.567580 -0.886746 5 1 0 -3.252979 0.982483 0.000392 6 1 0 -3.257315 -1.770532 0.000169 7 6 0 -0.645311 2.044833 0.000225 8 6 0 -2.444380 0.272926 0.000259 9 6 0 -2.420337 -1.093168 0.000147 10 7 0 -1.128584 0.671389 0.000171 11 7 0 -1.118784 -1.545953 -0.000009 12 6 0 -0.373979 -0.453579 0.000013 13 1 0 0.706062 -0.423312 -0.000085 Lowest vibrational frequency (1/cm): -20.2105 Solvent PCMwater Gibbs free energy, B3LYP/PCMwater geom -725.8808690 Solvent Air Gibbs free energy, B3LYP/PCMwater geom -725.8781016 Solvent Air Gibbs free energy, Reoptimized geom -725.8840270 Solvent DCE Gibbs free energy, B3LYP/PCMwater geom -725.9787296 Solvent DCE Gibbs free energy, Reoptimized geom -725.9775260 Solvent HMIMPF6PGP Gibbs free energy, B3LYP/PCMwater geom -725.9732201 Solvent HMIMPF6PGP Gibbs free energy, Reoptimized geom -725.9736140 Solvent BMIMPF6 Gibbs free energy, B3LYP/PCMwater geom -725.9751871 Solvent BMIMPF6 Gibbs free energy, Reoptimized geom -725.9763640 Solvent BMIMPF6GIL Gibbs free energy, B3LYP/PCMwater geom -725.9766065 Solvent BMIMPF6GIL Gibbs free energy, Reoptimized geom -725.9735750 Solvent Water Gibbs free energy, B3LYP/PCMwater geom -725.9798314 Solvent Water Gibbs free energy, Reoptimized geom -725.9787160 ++++++++++++++++++++++++ Molecule 1b Charge 0 B3LYP/6-31+G(d,p)/PCMWater energy -155.0638420 B3LYP/6-31+G(d,p)/PCMWater coordinates: 1 6 0 -1.228754 -0.223637 -0.000001 2 1 0 -1.305708 -0.858829 -0.888722 3 1 0 -1.305719 -0.858819 0.888726 4 6 0 0.078906 0.548583 0.000001 5 1 0 0.142478 1.191358 0.888519 6 1 0 0.142480 1.191360 -0.888515 7 8 0 1.162846 -0.396943 0.000002 8 1 0 1.998162 0.089802 -0.000016 9 1 0 -2.075378 0.470997 -0.000010 Solvent Air reopt geom: 1 1 0 -2.071144 0.467277 -0.000003 2 1 0 1.987345 0.078812 -0.000003 3 8 0 1.151418 -0.393615 -0.000001 4 1 0 0.138288 1.191767 -0.885090 5 1 0 0.138288 1.191769 0.885084 6 6 0 0.079542 0.548605 -0.000002 7 1 0 -1.294738 -0.855072 0.883316 8 1 0 -1.294737 -0.855074 -0.883316 9 6 0 -1.224950 -0.220598 -0.000001 Lowest vibrational frequency (1/cm): -16.8318 Solvent DCE reopt geom: 1 1 0 -2.067154 0.471276 -0.000002 2 1 0 1.990454 0.093365 -0.000003 3 8 0 1.160229 -0.395392 -0.000001 4 1 0 0.140389 1.186132 -0.884774 5 1 0 0.140389 1.186134 0.884768 6 6 0 0.077878 0.544544 -0.000002 7 1 0 -1.303913 -0.854921 0.885461 8 1 0 -1.303913 -0.854924 -0.885462 9 6 0 -1.225048 -0.222342 -0.000001 Lowest vibrational frequency (1/cm): -75.4348 Solvent HMIMPF6PGP reopt geom: 1 1 0 -2.067577 0.470824 -0.000002 2 1 0 1.990071 0.093135 -0.000003 3 8 0 1.160218 -0.395055 -0.000001 4 1 0 0.140846 1.185891 -0.884786 5 1 0 0.140846 1.185894 0.884780 6 6 0 0.077308 0.544835 -0.000002 7 1 0 -1.303678 -0.854736 0.885485 8 1 0 -1.303678 -0.854739 -0.885486 9 6 0 -1.225043 -0.222176 -0.000001 Lowest vibrational frequency (1/cm): -91.1165 Solvent BMIMPF6 reopt geom: 1 1 0 -2.067581 0.470895 -0.000002 2 1 0 1.990458 0.093695 -0.000003 3 8 0 1.160671 -0.394948 -0.000001 4 1 0 0.141119 1.185537 -0.884756 5 1 0 0.141119 1.185539 0.884751 6 6 0 0.076931 0.544835 -0.000002 7 1 0 -1.304073 -0.854694 0.885610 8 1 0 -1.304073 -0.854696 -0.885611 9 6 0 -1.225257 -0.222290 -0.000001 Lowest vibrational frequency (1/cm): -89.0431 Solvent BMIMPF6GIL reopt geom: 1 1 0 -2.067398 0.471013 -0.000002 2 1 0 1.990184 0.093948 -0.000003 3 8 0 1.160713 -0.395147 -0.000001 4 1 0 0.141029 1.185605 -0.884747 5 1 0 0.141028 1.185607 0.884741 6 6 0 0.077254 0.544638 -0.000002 7 1 0 -1.304190 -0.854742 0.885613 8 1 0 -1.304190 -0.854745 -0.885613 9 6 0 -1.225118 -0.222305 -0.000001 Lowest vibrational frequency (1/cm): -87.8229 Solvent Water reopt geom: 1 1 0 -2.065983 0.472931 -0.000002 2 1 0 1.990779 0.101397 -0.000004 3 8 0 1.165784 -0.395461 0.000000 4 1 0 0.143067 1.181876 -0.884522 5 1 0 0.143066 1.181878 0.884517 6 6 0 0.075317 0.543213 -0.000002 7 1 0 -1.308088 -0.854362 0.886005 8 1 0 -1.308087 -0.854365 -0.886006 9 6 0 -1.226542 -0.223235 -0.000001 Lowest vibrational frequency (1/cm): -85.4748 Solvent PCMwater Gibbs free energy, B3LYP/PCMwater geom -155.0095840 Solvent Air Gibbs free energy, B3LYP/PCMwater geom -155.0525331 Solvent Air Gibbs free energy, Reoptimized geom -155.0527780 Solvent DCE Gibbs free energy, B3LYP/PCMwater geom -155.0591931 Solvent DCE Gibbs free energy, Reoptimized geom -155.0597130 Solvent HMIMPF6PGP Gibbs free energy, B3LYP/PCMwater geom -155.0585679 Solvent HMIMPF6PGP Gibbs free energy, Reoptimized geom -155.0591120 Solvent BMIMPF6 Gibbs free energy, B3LYP/PCMwater geom -155.0586016 Solvent BMIMPF6 Gibbs free energy, Reoptimized geom -155.0589820 Solvent BMIMPF6GIL Gibbs free energy, B3LYP/PCMwater geom -155.0590541 Solvent BMIMPF6GIL Gibbs free energy, Reoptimized geom -155.0589850 Solvent Water Gibbs free energy, B3LYP/PCMwater geom -155.0595014 Solvent Water Gibbs free energy, Reoptimized geom -155.0602620 ++++++++++++++++++++++++ Molecule OHm Charge -1 B3LYP/6-31+G(d,p)/PCMWater energy -75.9355866 B3LYP/6-31+G(d,p)/PCMWater coordinates: 1 8 0 0.000000 0.000000 0.107523 2 1 0 0.000000 0.000000 -0.860185 Solvent Air reopt geom: 1 1 0 0.000000 0.000000 -0.858574 2 8 0 0.000000 0.000000 0.105912 Lowest vibrational frequency (1/cm): -24.6682 Solvent DCE reopt geom: 1 1 0 0.000000 0.000000 -0.857582 2 8 0 0.000000 0.000000 0.104920 Lowest vibrational frequency (1/cm): -64.0202 Solvent HMIMPF6PGP reopt geom: 1 1 0 0.000000 0.000000 -0.857421 2 8 0 0.000000 0.000000 0.104759 Lowest vibrational frequency (1/cm): -92.1582 Solvent BMIMPF6 reopt geom: 1 1 0 0.000000 0.000000 -0.857352 2 8 0 0.000000 0.000000 0.104690 Lowest vibrational frequency (1/cm): -0.0009 Solvent BMIMPF6GIL reopt geom: 1 1 0 0.000000 0.000000 -0.857417 2 8 0 0.000000 0.000000 0.104755 Lowest vibrational frequency (1/cm): -0.0019 Solvent Water reopt geom: 1 1 0 0.000000 0.000000 -0.857089 2 8 0 0.000000 0.000000 0.104427 Lowest vibrational frequency (1/cm): 0.0034 Solvent PCMwater Gibbs free energy, B3LYP/PCMwater geom -75.9431780 Solvent Air Gibbs free energy, B3LYP/PCMwater geom -75.8385092 Solvent Air Gibbs free energy, Reoptimized geom -75.8386120 Solvent DCE Gibbs free energy, B3LYP/PCMwater geom -75.9493325 Solvent DCE Gibbs free energy, Reoptimized geom -75.9493500 Solvent HMIMPF6PGP Gibbs free energy, B3LYP/PCMwater geom -75.9565490 Solvent HMIMPF6PGP Gibbs free energy, Reoptimized geom -75.9565490 Solvent BMIMPF6 Gibbs free energy, B3LYP/PCMwater geom -75.9624461 Solvent BMIMPF6 Gibbs free energy, Reoptimized geom -75.9624390 Solvent BMIMPF6GIL Gibbs free energy, B3LYP/PCMwater geom -75.9601735 Solvent BMIMPF6GIL Gibbs free energy, Reoptimized geom -75.9624440 Solvent Water Gibbs free energy, B3LYP/PCMwater geom -75.9885515 Solvent Water Gibbs free energy, Reoptimized geom -75.9885260 ++++++++++++++++++++++++ Molecule AlCl4m Charge -1 B3LYP/6-31+G(d,p)/PCMWater energy -2083.6970852 B3LYP/6-31+G(d,p)/PCMWater coordinates: 1 13 0 0.000000 0.000000 0.000000 2 17 0 1.254236 1.254236 1.254236 3 17 0 -1.254236 1.254236 -1.254236 4 17 0 1.254236 -1.254236 -1.254236 5 17 0 -1.254236 -1.254236 1.254236 Solvent Air reopt geom: 1 17 0 -1.250042 -1.250042 1.250042 2 17 0 1.250042 -1.250042 -1.250042 3 17 0 -1.250042 1.250042 -1.250042 4 17 0 1.250042 1.250042 1.250042 5 13 0 0.000000 0.000000 0.000000 Lowest vibrational frequency (1/cm): -7.7417 Solvent DCE reopt geom: 1 17 0 -1.248334 -1.248334 1.248334 2 17 0 1.248334 -1.248334 -1.248334 3 17 0 -1.248334 1.248334 -1.248334 4 17 0 1.248334 1.248334 1.248334 5 13 0 0.000000 0.000000 0.000000 Lowest vibrational frequency (1/cm): -32.3837 Solvent HMIMPF6PGP reopt geom: 1 17 0 -1.248199 -1.248199 1.248199 2 17 0 1.248199 -1.248199 -1.248199 3 17 0 -1.248199 1.248199 -1.248199 4 17 0 1.248199 1.248199 1.248199 5 13 0 0.000000 0.000000 0.000000 Lowest vibrational frequency (1/cm): -31.8729 Solvent BMIMPF6 reopt geom: 1 17 0 -1.248053 -1.248053 1.248053 2 17 0 1.248053 -1.248053 -1.248053 3 17 0 -1.248053 1.248053 -1.248053 4 17 0 1.248053 1.248053 1.248053 5 13 0 0.000000 0.000000 0.000000 Lowest vibrational frequency (1/cm): -31.0340 Solvent BMIMPF6GIL reopt geom: 1 17 0 -1.248138 -1.248138 1.248138 2 17 0 1.248138 -1.248138 -1.248138 3 17 0 -1.248138 1.248138 -1.248138 4 17 0 1.248138 1.248138 1.248138 5 13 0 0.000000 0.000000 0.000000 Lowest vibrational frequency (1/cm): -30.8753 Solvent Water reopt geom: 1 17 0 -1.247522 -1.247522 1.247522 2 17 0 1.247522 -1.247522 -1.247522 3 17 0 -1.247522 1.247522 -1.247522 4 17 0 1.247522 1.247522 1.247522 5 13 0 0.000000 0.000000 0.000000 Lowest vibrational frequency (1/cm): -33.4984 Solvent PCMwater Gibbs free energy, B3LYP/PCMwater geom -2083.7229990 Solvent Air Gibbs free energy, B3LYP/PCMwater geom -2083.8065668 Solvent Air Gibbs free energy, Reoptimized geom -2083.8063070 Solvent DCE Gibbs free energy, B3LYP/PCMwater geom -2083.8736073 Solvent DCE Gibbs free energy, Reoptimized geom -2083.8735190 Solvent HMIMPF6PGP Gibbs free energy, B3LYP/PCMwater geom -2083.8707273 Solvent HMIMPF6PGP Gibbs free energy, Reoptimized geom -2083.8706210 Solvent BMIMPF6 Gibbs free energy, B3LYP/PCMwater geom -2083.8717620 Solvent BMIMPF6 Gibbs free energy, Reoptimized geom -2083.8716680 Solvent BMIMPF6GIL Gibbs free energy, B3LYP/PCMwater geom -2083.8727593 Solvent BMIMPF6GIL Gibbs free energy, Reoptimized geom -2083.8716690 Solvent Water Gibbs free energy, B3LYP/PCMwater geom -2083.8733144 Solvent Water Gibbs free energy, Reoptimized geom -2083.8733710 ++++++++++++++++++++++++ Molecule 7a Charge 1 B3LYP/6-31+G(d,p)/PCMWater energy -538.2166325 B3LYP/6-31+G(d,p)/PCMWater coordinates: 1 1 0 -2.699758 2.635125 1.262405 2 1 0 -2.921310 3.138812 -0.197140 3 8 0 -2.247374 2.824929 0.425751 4 6 0 0.662896 1.558616 -0.366628 5 6 0 1.480184 1.397972 -1.480574 6 6 0 2.812748 1.807330 -1.385528 7 6 0 3.293700 2.369942 -0.198247 8 6 0 2.445636 2.523807 0.902378 9 6 0 1.111428 2.109737 0.829624 10 1 0 1.081245 0.973606 -2.395546 11 1 0 3.468962 1.693056 -2.242098 12 1 0 4.328298 2.691004 -0.132416 13 1 0 2.817318 2.962179 1.822779 14 1 0 0.443855 2.221732 1.676892 15 8 0 -0.693711 1.131925 -0.486774 16 6 0 -1.015805 -0.369651 -0.177086 17 1 0 -0.224499 -0.866283 -0.739363 18 6 0 -2.402255 -0.607357 -0.711775 19 1 0 -2.467844 -0.307165 -1.758724 20 1 0 -2.611583 -1.677436 -0.636809 21 1 0 -0.040551 -0.753600 1.455926 22 1 0 -3.147509 -0.068095 -0.121489 23 8 0 -0.950213 -0.579301 1.169287 24 1 0 -1.394857 1.823148 -0.065877 Solvent Air reopt geom: 1 1 0 -1.365497 1.741237 -0.139023 2 8 0 -0.870605 -0.576596 1.150984 3 1 0 -3.116203 -0.101814 -0.055132 4 1 0 0.044655 -0.742013 1.408531 5 1 0 -2.616834 -1.726992 -0.524594 6 1 0 -2.509792 -0.411388 -1.702806 7 6 0 -2.402400 -0.666555 -0.651879 8 1 0 -0.226179 -0.904725 -0.771425 9 6 0 -1.002304 -0.423638 -0.180843 10 8 0 -0.688111 1.105729 -0.557951 11 1 0 0.412876 2.137757 1.650710 12 1 0 2.768558 2.885969 1.849828 13 1 0 4.295852 2.694327 -0.084557 14 1 0 3.475459 1.772996 -2.228074 15 1 0 1.107133 1.048202 -2.441303 16 6 0 1.088796 2.058897 0.811315 17 6 0 2.412120 2.477455 0.914979 18 6 0 3.269352 2.368842 -0.173939 19 6 0 2.810299 1.848776 -1.379818 20 6 0 1.489441 1.434237 -1.507086 21 6 0 0.663419 1.550110 -0.403942 22 8 0 -2.475148 2.701791 0.356990 23 1 0 -2.768369 3.453395 -0.170000 24 1 0 -2.667518 2.908032 1.278003 Lowest vibrational frequency (1/cm): -4.8894 Solvent DCE reopt geom: 1 1 0 -1.366904 1.805205 -0.066738 2 8 0 -0.975559 -0.542786 1.188737 3 1 0 -3.142947 -0.080321 -0.173880 4 1 0 -0.066595 -0.679790 1.494619 5 1 0 -2.584172 -1.694537 -0.622935 6 1 0 -2.408208 -0.362988 -1.773992 7 6 0 -2.376987 -0.629044 -0.720404 8 1 0 -0.206267 -0.867873 -0.687677 9 6 0 -1.015781 -0.378194 -0.153466 10 8 0 -0.689591 1.138863 -0.494700 11 1 0 0.463501 2.175710 1.678132 12 1 0 2.830709 2.899540 1.821238 13 1 0 4.318694 2.668809 -0.142003 14 1 0 3.443271 1.726400 -2.256895 15 1 0 1.062556 1.020503 -2.407503 16 6 0 1.121462 2.080907 0.826197 17 6 0 2.451527 2.485009 0.897569 18 6 0 3.286326 2.354146 -0.206665 19 6 0 2.796193 1.823194 -1.396223 20 6 0 1.468530 1.422422 -1.490038 21 6 0 0.664757 1.561596 -0.372694 22 8 0 -2.269069 2.855580 0.444669 23 1 0 -2.915735 3.195598 -0.191342 24 1 0 -2.760710 2.656082 1.254960 Lowest vibrational frequency (1/cm): -20.3451 Solvent HMIMPF6PGP reopt geom: 1 1 0 -1.373576 1.815369 -0.039520 2 8 0 -0.993495 -0.534110 1.185298 3 1 0 -3.132292 -0.034395 -0.204238 4 1 0 -0.090671 -0.679101 1.501015 5 1 0 -2.592846 -1.662426 -0.633154 6 1 0 -2.389268 -0.343050 -1.795291 7 6 0 -2.370980 -0.601072 -0.739378 8 1 0 -0.200747 -0.850659 -0.682325 9 6 0 -1.013755 -0.355793 -0.158478 10 8 0 -0.685341 1.152108 -0.481467 11 1 0 0.471018 2.221737 1.669565 12 1 0 2.845176 2.932477 1.801236 13 1 0 4.331058 2.657115 -0.157656 14 1 0 3.448160 1.684734 -2.255661 15 1 0 1.062759 0.991920 -2.392473 16 6 0 1.130377 2.107215 0.821128 17 6 0 2.462741 2.504308 0.885130 18 6 0 3.296525 2.348531 -0.216559 19 6 0 2.802216 1.800777 -1.396497 20 6 0 1.471922 1.407564 -1.482616 21 6 0 0.668608 1.570365 -0.367896 22 8 0 -2.289557 2.805251 0.496252 23 1 0 -2.900623 3.182391 -0.151722 24 1 0 -2.828409 2.512777 1.244274 Lowest vibrational frequency (1/cm): -39.9964 Solvent BMIMPF6 reopt geom: 1 1 0 -1.379940 1.825308 -0.043273 2 8 0 -0.963949 -0.532690 1.168373 3 1 0 -3.126570 -0.006877 -0.175549 4 1 0 -0.055804 -0.687198 1.462770 5 1 0 -2.606417 -1.636004 -0.626251 6 1 0 -2.418931 -0.309410 -1.782981 7 6 0 -2.380382 -0.575405 -0.729555 8 1 0 -0.212166 -0.839976 -0.717037 9 6 0 -1.009987 -0.339987 -0.175239 10 8 0 -0.683846 1.161049 -0.489645 11 1 0 0.454172 2.255013 1.652765 12 1 0 2.832348 2.958386 1.798974 13 1 0 4.336013 2.647066 -0.141203 14 1 0 3.468333 1.649119 -2.233552 15 1 0 1.080783 0.965610 -2.383333 16 6 0 1.123103 2.127239 0.813660 17 6 0 2.456523 2.519395 0.885235 18 6 0 3.300314 2.343495 -0.205887 19 6 0 2.814554 1.781213 -1.382649 20 6 0 1.483189 1.393285 -1.476044 21 6 0 0.669752 1.575335 -0.371566 22 8 0 -2.302349 2.789862 0.477125 23 1 0 -2.983224 3.060477 -0.154189 24 1 0 -2.766518 2.509727 1.278017 Lowest vibrational frequency (1/cm): -0.0004 Solvent BMIMPF6GIL reopt geom: 1 1 0 -1.374034 1.818329 -0.035316 2 8 0 -1.006387 -0.532871 1.191291 3 1 0 -3.134127 -0.031737 -0.218082 4 1 0 -0.105396 -0.676306 1.513204 5 1 0 -2.592218 -1.661870 -0.637952 6 1 0 -2.377222 -0.345453 -1.801419 7 6 0 -2.368717 -0.600888 -0.744720 8 1 0 -0.199683 -0.851947 -0.669801 9 6 0 -1.016086 -0.355220 -0.153166 10 8 0 -0.684927 1.151014 -0.474983 11 1 0 0.477418 2.214430 1.675001 12 1 0 2.851030 2.928175 1.800866 13 1 0 4.330900 2.660420 -0.163879 14 1 0 3.442255 1.691712 -2.261456 15 1 0 1.057487 0.995041 -2.391577 16 6 0 1.134057 2.103470 0.823987 17 6 0 2.466137 2.502137 0.884741 18 6 0 3.296572 2.350490 -0.220154 19 6 0 2.799054 1.804801 -1.399788 20 6 0 1.469038 1.409681 -1.482323 21 6 0 0.668860 1.568666 -0.364692 22 8 0 -2.284210 2.809397 0.492719 23 1 0 -2.903892 3.166992 -0.158468 24 1 0 -2.816909 2.515571 1.244935 Lowest vibrational frequency (1/cm): -38.3452 Solvent Water reopt geom: 1 1 0 -1.626933 2.063247 0.102948 2 8 0 -0.941208 -0.583366 1.191100 3 1 0 -3.093998 -0.009807 -0.185034 4 1 0 -0.025926 -0.677521 1.482367 5 1 0 -2.555624 -1.640435 -0.618458 6 1 0 -2.383882 -0.320048 -1.783885 7 6 0 -2.339981 -0.579295 -0.728478 8 1 0 -0.186114 -0.843381 -0.703784 9 6 0 -0.968854 -0.298549 -0.179013 10 8 0 -0.685241 1.126779 -0.409229 11 1 0 0.498004 2.179980 1.697639 12 1 0 2.861654 2.932774 1.794332 13 1 0 4.322688 2.680374 -0.188821 14 1 0 3.419551 1.681297 -2.266937 15 1 0 1.050243 0.942837 -2.359998 16 6 0 1.146610 2.075031 0.839865 17 6 0 2.472608 2.495416 0.885020 18 6 0 3.293119 2.352434 -0.228887 19 6 0 2.786451 1.789950 -1.396957 20 6 0 1.461608 1.372546 -1.457390 21 6 0 0.658541 1.520345 -0.334852 22 8 0 -2.297936 2.803702 0.469236 23 1 0 -2.815258 3.174545 -0.265795 24 1 0 -2.921121 2.395174 1.093980 Lowest vibrational frequency (1/cm): -36.9398 Solvent PCMwater Gibbs free energy, B3LYP/PCMwater geom -538.0545910 Solvent Air Gibbs free energy, B3LYP/PCMwater geom -538.1383209 Solvent Air Gibbs free energy, Reoptimized geom -538.1425040 Solvent DCE Gibbs free energy, B3LYP/PCMwater geom -538.2251450 Solvent DCE Gibbs free energy, Reoptimized geom -538.2273070 Solvent HMIMPF6PGP Gibbs free energy, B3LYP/PCMwater geom -538.2244591 Solvent HMIMPF6PGP Gibbs free energy, Reoptimized geom -538.2259040 Solvent BMIMPF6 Gibbs free energy, B3LYP/PCMwater geom -538.2269447 Solvent BMIMPF6 Gibbs free energy, Reoptimized geom -538.2274370 Solvent BMIMPF6GIL Gibbs free energy, B3LYP/PCMwater geom -538.2276096 Solvent BMIMPF6GIL Gibbs free energy, Reoptimized geom -538.2283750 Solvent Water Gibbs free energy, B3LYP/PCMwater geom -538.2337146 Solvent Water Gibbs free energy, Reoptimized geom -538.2362050 ++++++++++++++++++++++++ Molecule 10c Charge 1 B3LYP/6-31+G(d,p)/PCMWater energy -692.8112007 B3LYP/6-31+G(d,p)/PCMWater coordinates: 1 1 0 5.110779 2.300520 -0.218626 2 1 0 5.667660 -0.115808 -0.419685 3 1 0 2.743443 3.012050 0.039455 4 6 0 4.321077 1.556016 -0.188430 5 1 0 3.862466 -1.809969 -0.361305 6 6 0 4.635985 0.199059 -0.300189 7 1 0 0.937870 1.327488 0.108517 8 6 0 2.988202 1.957840 -0.042825 9 6 0 3.618218 -0.755745 -0.265078 10 6 0 1.967829 1.008191 -0.005519 11 6 0 2.278156 -0.359534 -0.115559 12 6 0 -2.175820 -0.030377 0.053532 13 6 0 -2.856903 -0.321398 -1.129934 14 6 0 -4.207128 0.037493 -1.237505 15 6 0 -4.863641 0.676653 -0.184888 16 6 0 -4.161493 0.962372 0.993169 17 6 0 -2.818219 0.610550 1.118314 18 1 0 -2.364940 -0.810894 -1.961988 19 1 0 -4.739097 -0.188183 -2.156742 20 1 0 -5.909658 0.950605 -0.278306 21 1 0 -4.660400 1.459212 1.819709 22 1 0 -2.262032 0.824380 2.025434 23 8 0 -0.835993 -0.329682 0.256273 24 6 0 -0.146184 -1.148812 -0.692388 25 1 0 -0.015851 -0.639225 -1.651724 26 1 0 -0.688617 -2.086950 -0.845347 27 6 0 1.229664 -1.426217 -0.087508 28 1 0 1.617848 -2.376689 -0.448226 29 8 0 0.853795 -1.774022 1.395035 30 1 0 0.100813 -1.171109 1.632247 31 1 0 1.598832 -1.642338 2.014979 Solvent Air reopt geom: 1 1 0 1.490785 -1.254689 2.012143 2 1 0 -0.029383 -1.031301 1.460037 3 8 0 0.804660 -1.606498 1.419773 4 1 0 1.574278 -2.345731 -0.388221 5 6 0 1.226991 -1.361291 -0.095440 6 1 0 -0.675217 -1.968992 -0.950703 7 1 0 0.002882 -0.469485 -1.629607 8 6 0 -0.140595 -1.047187 -0.717075 9 8 0 -0.853348 -0.304428 0.268860 10 1 0 -2.358436 0.649773 2.108715 11 1 0 -4.764700 1.186535 1.918536 12 1 0 -5.957915 0.803518 -0.219579 13 1 0 -4.729436 -0.114721 -2.160440 14 1 0 -2.343210 -0.648482 -1.987466 15 6 0 -2.888244 0.479951 1.181366 16 6 0 -4.237335 0.782046 1.066210 17 6 0 -4.907143 0.567465 -0.134718 18 6 0 -4.218831 0.051588 -1.222457 19 6 0 -2.862886 -0.256800 -1.126066 20 6 0 -2.220335 -0.040008 0.081846 21 6 0 2.311361 -0.351127 -0.141646 22 6 0 2.050586 1.026034 -0.123796 23 6 0 3.636004 -0.802558 -0.195247 24 6 0 3.102293 1.928286 -0.154571 25 1 0 1.033562 1.391384 -0.089767 26 6 0 4.684198 0.106161 -0.226708 27 1 0 3.844474 -1.864694 -0.228158 28 6 0 4.416633 1.470163 -0.204830 29 1 0 2.899055 2.989687 -0.145491 30 1 0 5.703755 -0.248394 -0.276491 31 1 0 5.232156 2.179274 -0.234118 Lowest vibrational frequency (1/cm): -1.6259 Solvent DCE reopt geom: 1 1 0 1.666610 -1.632882 1.948651 2 1 0 0.147274 -1.220157 1.632992 3 8 0 0.899082 -1.805980 1.364822 4 1 0 1.617466 -2.362723 -0.512740 5 6 0 1.226290 -1.425894 -0.132371 6 1 0 -0.689901 -2.104940 -0.843061 7 1 0 -0.061007 -0.650281 -1.650944 8 6 0 -0.161341 -1.162752 -0.694154 9 8 0 -0.844589 -0.364729 0.271073 10 1 0 -2.262792 0.758684 2.055782 11 1 0 -4.639060 1.424023 1.852978 12 1 0 -5.876050 0.989350 -0.254917 13 1 0 -4.713117 -0.106548 -2.147693 14 1 0 -2.356078 -0.762386 -1.955746 15 6 0 -2.812271 0.574144 1.142487 16 6 0 -4.143212 0.944322 1.019795 17 6 0 -4.838104 0.700781 -0.163213 18 6 0 -4.185742 0.085520 -1.222846 19 6 0 -2.847838 -0.292167 -1.117615 20 6 0 -2.172386 -0.044796 0.071393 21 6 0 2.261952 -0.354322 -0.148899 22 6 0 1.944057 1.007966 -0.121186 23 6 0 3.604177 -0.746943 -0.190991 24 6 0 2.957901 1.955465 -0.131154 25 1 0 0.913562 1.330286 -0.095701 26 6 0 4.614953 0.204926 -0.196358 27 1 0 3.852351 -1.800223 -0.229855 28 6 0 4.291394 1.556885 -0.164999 29 1 0 2.707188 3.007232 -0.114249 30 1 0 5.649418 -0.107503 -0.233031 31 1 0 5.076471 2.301116 -0.173358 Lowest vibrational frequency (1/cm): -17.9982 Solvent HMIMPF6PGP reopt geom: 1 1 0 1.694666 -1.770695 1.927702 2 1 0 0.198754 -1.259319 1.682902 3 8 0 0.909201 -1.858217 1.352449 4 1 0 1.620764 -2.357971 -0.533839 5 6 0 1.223767 -1.436061 -0.124143 6 1 0 -0.696385 -2.113354 -0.814391 7 1 0 -0.062519 -0.674766 -1.647497 8 6 0 -0.162971 -1.171289 -0.681802 9 8 0 -0.838756 -0.355240 0.270212 10 1 0 -2.235084 0.849760 2.016080 11 1 0 -4.608344 1.522738 1.803459 12 1 0 -5.863979 1.011362 -0.275694 13 1 0 -4.722568 -0.169471 -2.129809 14 1 0 -2.368838 -0.832492 -1.928507 15 6 0 -2.792701 0.631919 1.115206 16 6 0 -4.121803 1.005843 0.987166 17 6 0 -4.827421 0.719392 -0.179709 18 6 0 -4.186877 0.056845 -1.217552 19 6 0 -2.850807 -0.324951 -1.106713 20 6 0 -2.163004 -0.034283 0.065901 21 6 0 2.253259 -0.354957 -0.133395 22 6 0 1.927014 1.003493 -0.067233 23 6 0 3.596780 -0.734842 -0.219684 24 6 0 2.932878 1.959681 -0.084680 25 1 0 0.894883 1.314642 -0.006187 26 6 0 4.599869 0.225087 -0.232134 27 1 0 3.852702 -1.784796 -0.287820 28 6 0 4.267744 1.573418 -0.163987 29 1 0 2.674380 3.008731 -0.039151 30 1 0 5.635221 -0.078485 -0.303322 31 1 0 5.046836 2.323753 -0.178932 Lowest vibrational frequency (1/cm): -27.1979 Solvent BMIMPF6 reopt geom: 1 1 0 1.770071 -1.947746 1.848394 2 1 0 0.320107 -1.291481 1.743543 3 8 0 0.947318 -1.919254 1.321586 4 1 0 1.624763 -2.349365 -0.586395 5 6 0 1.221914 -1.446097 -0.141467 6 1 0 -0.702069 -2.137576 -0.790409 7 1 0 -0.087601 -0.706454 -1.648838 8 6 0 -0.173078 -1.190701 -0.674929 9 8 0 -0.842254 -0.366648 0.272462 10 1 0 -2.207517 0.922425 1.977617 11 1 0 -4.571967 1.622643 1.755299 12 1 0 -5.849462 1.053753 -0.296021 13 1 0 -4.737887 -0.213890 -2.110862 14 1 0 -2.394449 -0.905622 -1.899386 15 6 0 -2.774501 0.680070 1.088947 16 6 0 -4.098721 1.068610 0.955634 17 6 0 -4.816769 0.749793 -0.195422 18 6 0 -4.192712 0.038985 -1.211227 19 6 0 -2.861615 -0.358500 -1.094662 20 6 0 -2.159597 -0.034063 0.061530 21 6 0 2.239484 -0.351659 -0.134754 22 6 0 1.899987 1.002213 -0.048870 23 6 0 3.587322 -0.716022 -0.222834 24 6 0 2.896615 1.968825 -0.050283 25 1 0 0.864975 1.302293 0.015109 26 6 0 4.580922 0.253725 -0.217769 27 1 0 3.854383 -1.762068 -0.306405 28 6 0 4.235459 1.597776 -0.131227 29 1 0 2.627025 3.014371 0.009921 30 1 0 5.619409 -0.038779 -0.290233 31 1 0 5.007103 2.355920 -0.133158 Lowest vibrational frequency (1/cm): -0.0005 Solvent BMIMPF6GIL reopt geom: 1 1 0 1.704870 -1.798450 1.917666 2 1 0 0.214922 -1.264396 1.691857 3 8 0 0.913953 -1.867772 1.347094 4 1 0 1.623134 -2.355693 -0.541537 5 6 0 1.224122 -1.437388 -0.125664 6 1 0 -0.695180 -2.117181 -0.813100 7 1 0 -0.063585 -0.678895 -1.648520 8 6 0 -0.162989 -1.174268 -0.682102 9 8 0 -0.839613 -0.357594 0.268912 10 1 0 -2.231203 0.859304 2.008853 11 1 0 -4.603260 1.536261 1.794818 12 1 0 -5.862279 1.015786 -0.280450 13 1 0 -4.724920 -0.178659 -2.128676 14 1 0 -2.372506 -0.845866 -1.925607 15 6 0 -2.790170 0.637882 1.109670 16 6 0 -4.118646 1.013790 0.980852 17 6 0 -4.826193 0.722171 -0.183749 18 6 0 -4.187852 0.052058 -1.218266 19 6 0 -2.852413 -0.331924 -1.106578 20 6 0 -2.162207 -0.035698 0.063579 21 6 0 2.251515 -0.353296 -0.131616 22 6 0 1.922949 1.004138 -0.057347 23 6 0 3.595542 -0.729906 -0.223264 24 6 0 2.926930 1.962548 -0.072549 25 1 0 0.890403 1.312917 0.008165 26 6 0 4.596803 0.232092 -0.233445 27 1 0 3.853201 -1.779017 -0.296676 28 6 0 4.262397 1.579502 -0.157537 29 1 0 2.666320 3.010832 -0.020627 30 1 0 5.632583 -0.069250 -0.308641 31 1 0 5.040033 2.331446 -0.170625 Lowest vibrational frequency (1/cm): -14.6912 Solvent Water reopt geom: 1 1 0 1.898298 -2.244133 2.011087 2 1 0 0.588861 -1.372434 2.154541 3 8 0 1.043995 -2.027151 1.590855 4 1 0 1.654232 -2.418636 -0.325907 5 6 0 1.227002 -1.542006 0.149653 6 1 0 -0.719312 -2.295477 -0.314289 7 1 0 -0.062714 -1.106015 -1.457910 8 6 0 -0.168551 -1.357323 -0.400377 9 8 0 -0.829390 -0.325381 0.315282 10 1 0 -2.170662 1.430266 1.554617 11 1 0 -4.467973 2.184009 1.030672 12 1 0 -5.699893 1.186392 -0.881567 13 1 0 -4.606569 -0.566642 -2.250027 14 1 0 -2.331709 -1.318147 -1.736846 15 6 0 -2.715856 1.002081 0.724654 16 6 0 -4.003395 1.418427 0.423690 17 6 0 -4.696040 0.859128 -0.649203 18 6 0 -4.081751 -0.122957 -1.414465 19 6 0 -2.787396 -0.554012 -1.125988 20 6 0 -2.106508 0.015281 -0.052378 21 6 0 2.187379 -0.390106 0.085819 22 6 0 1.994786 0.799923 0.793249 23 6 0 3.311348 -0.525565 -0.730630 24 6 0 2.915870 1.833101 0.681528 25 1 0 1.137108 0.916470 1.439280 26 6 0 4.223514 0.516288 -0.852399 27 1 0 3.470370 -1.448683 -1.272457 28 6 0 4.028491 1.695989 -0.143789 29 1 0 2.763245 2.747244 1.238753 30 1 0 5.088365 0.400753 -1.491144 31 1 0 4.741516 2.504792 -0.229412 Lowest vibrational frequency (1/cm): -99.2315 Solvent PCMwater Gibbs free energy, B3LYP/PCMwater geom -692.5943350 Solvent Air Gibbs free energy, B3LYP/PCMwater geom -692.7074305 Solvent Air Gibbs free energy, Reoptimized geom -692.7109840 Solvent DCE Gibbs free energy, B3LYP/PCMwater geom -692.8003869 Solvent DCE Gibbs free energy, Reoptimized geom -692.8017820 Solvent HMIMPF6PGP Gibbs free energy, B3LYP/PCMwater geom -692.7976638 Solvent HMIMPF6PGP Gibbs free energy, Reoptimized geom -692.7987590 Solvent BMIMPF6 Gibbs free energy, B3LYP/PCMwater geom -692.8001920 Solvent BMIMPF6 Gibbs free energy, Reoptimized geom -692.8007480 Solvent BMIMPF6GIL Gibbs free energy, B3LYP/PCMwater geom -692.8011409 Solvent BMIMPF6GIL Gibbs free energy, Reoptimized geom -692.8019220 Solvent Water Gibbs free energy, B3LYP/PCMwater geom -692.8042130 Solvent Water Gibbs free energy, Reoptimized geom -692.8064180 ++++++++++++++++++++++++ Molecule t1012a Charge 1 B3LYP/6-31+G(d,p)/PCMWater energy -461.7017314 B3LYP/6-31+G(d,p)/PCMWater coordinates: 1 1 0 -4.820123 1.041273 -0.810029 2 1 0 -3.727595 1.975570 -0.247766 3 8 0 -3.859927 1.136533 -0.715147 4 1 0 -3.624844 -1.239943 -0.126891 5 1 0 -3.173055 -0.102958 1.296427 6 6 0 -2.915958 -0.579519 0.357449 7 1 0 -1.314112 -1.116493 -0.994563 8 1 0 -1.869735 -1.574490 0.704943 9 6 0 -1.579414 -0.633939 -0.053722 10 8 0 -0.698703 0.235331 0.482232 11 1 0 0.951190 2.181972 0.344000 12 1 0 3.416807 2.019993 -0.011964 13 1 0 4.483643 -0.210351 -0.316024 14 1 0 3.085876 -2.267341 -0.242543 15 1 0 0.650794 -2.111490 0.144560 16 6 0 1.436089 1.220336 0.214327 17 6 0 2.813698 1.117895 0.013917 18 6 0 3.412549 -0.135635 -0.158011 19 6 0 2.628321 -1.290738 -0.120141 20 6 0 1.246489 -1.206848 0.089088 21 6 0 0.673498 0.053828 0.242138 Solvent Air reopt geom: 1 6 0 0.658447 0.060862 0.246853 2 6 0 1.227774 -1.194180 0.112521 3 6 0 2.601832 -1.278746 -0.097849 4 6 0 3.375461 -0.127643 -0.155554 5 6 0 2.778030 1.119550 -0.000772 6 6 0 1.408460 1.223475 0.202559 7 1 0 0.638988 -2.098577 0.187057 8 1 0 3.061987 -2.250806 -0.204184 9 1 0 4.441687 -0.200972 -0.313781 10 1 0 3.377900 2.017681 -0.039693 11 1 0 0.927319 2.182993 0.325092 12 8 0 -0.725008 0.230000 0.487116 13 6 0 -1.582095 -0.641372 -0.057152 14 1 0 -1.788805 -1.622001 0.637418 15 1 0 -1.329409 -1.058208 -1.031106 16 6 0 -2.929007 -0.593269 0.345222 17 1 0 -3.176605 -0.176374 1.310933 18 1 0 -3.626076 -1.256684 -0.144573 19 8 0 -3.830668 1.077768 -0.645146 20 1 0 -3.501638 1.948936 -0.389574 21 1 0 -4.793087 1.150554 -0.683109 Lowest vibrational frequency (1/cm): -632.1619 Solvent DCE reopt geom: 1 6 0 0.667951 0.056508 0.255911 2 6 0 1.238596 -1.199289 0.110741 3 6 0 2.611678 -1.286325 -0.105639 4 6 0 3.392989 -0.138724 -0.162060 5 6 0 2.798774 1.109942 0.000571 6 6 0 1.430067 1.215215 0.210418 7 1 0 0.639215 -2.096710 0.172865 8 1 0 3.066750 -2.260578 -0.221603 9 1 0 4.458492 -0.215321 -0.328962 10 1 0 3.399748 2.008159 -0.041129 11 1 0 0.951069 2.176686 0.332528 12 8 0 -0.695641 0.233895 0.502773 13 6 0 -1.573384 -0.630930 -0.048671 14 1 0 -1.830157 -1.592277 0.666595 15 1 0 -1.307616 -1.075471 -1.004022 16 6 0 -2.907685 -0.576351 0.346524 17 1 0 -3.173020 -0.126766 1.292575 18 1 0 -3.603569 -1.237670 -0.147933 19 8 0 -3.832570 1.147510 -0.711651 20 1 0 -3.727875 1.972484 -0.215651 21 1 0 -4.788325 1.029000 -0.811900 Lowest vibrational frequency (1/cm): -639.6878 Solvent HMIMPF6PGP reopt geom: 1 6 0 0.660193 0.075891 0.209886 2 6 0 1.223165 -1.180345 0.044714 3 6 0 2.601463 -1.275552 -0.130835 4 6 0 3.395399 -0.135946 -0.126888 5 6 0 2.808086 1.113375 0.054445 6 6 0 1.434805 1.227078 0.223287 7 1 0 0.615053 -2.073230 0.060884 8 1 0 3.049679 -2.251018 -0.262089 9 1 0 4.465039 -0.219174 -0.260251 10 1 0 3.419043 2.005728 0.061788 11 1 0 0.961803 2.189225 0.361932 12 8 0 -0.708093 0.266576 0.420501 13 6 0 -1.581727 -0.637682 -0.065249 14 1 0 -1.822481 -1.558397 0.720760 15 1 0 -1.326954 -1.139248 -0.994554 16 6 0 -2.904473 -0.590012 0.363584 17 1 0 -3.152162 -0.088581 1.288010 18 1 0 -3.601528 -1.282655 -0.082537 19 8 0 -3.939507 1.041691 -0.761156 20 1 0 -3.521876 1.889188 -0.555379 21 1 0 -4.859440 1.136073 -0.478572 Lowest vibrational frequency (1/cm): -662.0931 Solvent BMIMPF6 reopt geom: 1 6 0 0.660198 0.070175 0.216732 2 6 0 1.227280 -1.186756 0.070819 3 6 0 2.605230 -1.278765 -0.109696 4 6 0 3.394356 -0.135706 -0.129667 5 6 0 2.802809 1.114240 0.032699 6 6 0 1.429837 1.224741 0.206514 7 1 0 0.622473 -2.081630 0.104415 8 1 0 3.057330 -2.254259 -0.226601 9 1 0 4.463626 -0.216650 -0.267541 10 1 0 3.409778 2.009279 0.020633 11 1 0 0.952793 2.186997 0.329802 12 8 0 -0.707780 0.257685 0.430276 13 6 0 -1.580424 -0.636046 -0.076121 14 1 0 -1.832742 -1.569852 0.693984 15 1 0 -1.318205 -1.124309 -1.010223 16 6 0 -2.904438 -0.594361 0.345789 17 1 0 -3.157428 -0.109015 1.277083 18 1 0 -3.601257 -1.274562 -0.119451 19 8 0 -3.905768 1.084409 -0.746844 20 1 0 -3.552291 1.919095 -0.410688 21 1 0 -4.849891 1.108275 -0.539633 Lowest vibrational frequency (1/cm): -674.9929 Solvent BMIMPF6GIL reopt geom: 1 6 0 0.670982 0.079078 0.211385 2 6 0 1.227631 -1.182843 0.067023 3 6 0 2.605161 -1.287707 -0.109372 4 6 0 3.404857 -0.152021 -0.126556 5 6 0 2.824043 1.103196 0.034345 6 6 0 1.451530 1.226458 0.203640 7 1 0 0.615238 -2.072485 0.098921 8 1 0 3.048335 -2.267470 -0.225103 9 1 0 4.473818 -0.242798 -0.260919 10 1 0 3.439325 1.992604 0.024692 11 1 0 0.983301 2.193221 0.325557 12 8 0 -0.695531 0.278255 0.421601 13 6 0 -1.572754 -0.615385 -0.079024 14 1 0 -1.814828 -1.549856 0.690352 15 1 0 -1.317847 -1.101074 -1.016665 16 6 0 -2.894702 -0.573721 0.350935 17 1 0 -3.142647 -0.090589 1.284848 18 1 0 -3.591894 -1.258029 -0.107875 19 8 0 -3.917430 1.092898 -0.733397 20 1 0 -3.703872 1.935643 -0.309915 21 1 0 -4.877228 1.005609 -0.652192 Lowest vibrational frequency (1/cm): -667.0498 Solvent Water reopt geom: 1 6 0 0.674358 0.082354 0.213871 2 6 0 1.229265 -1.182314 0.087014 3 6 0 2.606821 -1.290707 -0.086974 4 6 0 3.408338 -0.156230 -0.119594 5 6 0 2.828995 1.101876 0.023320 6 6 0 1.456303 1.228564 0.190334 7 1 0 0.614856 -2.069975 0.129471 8 1 0 3.048488 -2.272444 -0.189735 9 1 0 4.477068 -0.250195 -0.252661 10 1 0 3.445020 1.990382 0.001095 11 1 0 0.989089 2.197255 0.298027 12 8 0 -0.695379 0.286254 0.420183 13 6 0 -1.570958 -0.605397 -0.100935 14 1 0 -1.830960 -1.540902 0.666712 15 1 0 -1.297918 -1.092425 -1.031908 16 6 0 -2.894027 -0.573251 0.316012 17 1 0 -3.155284 -0.088663 1.244852 18 1 0 -3.585198 -1.253479 -0.156729 19 8 0 -3.948718 1.117809 -0.755657 20 1 0 -3.701786 1.904876 -0.253053 21 1 0 -4.882885 0.979596 -0.551364 Lowest vibrational frequency (1/cm): -681.9549 Solvent PCMwater Gibbs free energy, B3LYP/PCMwater geom -461.5684410 Solvent Air Gibbs free energy, B3LYP/PCMwater geom -461.6200164 Solvent Air Gibbs free energy, Reoptimized geom -461.6204960 Solvent DCE Gibbs free energy, B3LYP/PCMwater geom -461.7172959 Solvent DCE Gibbs free energy, Reoptimized geom -461.7162460 Solvent HMIMPF6PGP Gibbs free energy, B3LYP/PCMwater geom -461.7140444 Solvent HMIMPF6PGP Gibbs free energy, Reoptimized geom -461.7133460 Solvent BMIMPF6 Gibbs free energy, B3LYP/PCMwater geom -461.7163132 Solvent BMIMPF6 Gibbs free energy, Reoptimized geom -461.7163350 Solvent BMIMPF6GIL Gibbs free energy, B3LYP/PCMwater geom -461.7174848 Solvent BMIMPF6GIL Gibbs free energy, Reoptimized geom -461.7157800 Solvent Water Gibbs free energy, B3LYP/PCMwater geom -461.7212366 Solvent Water Gibbs free energy, Reoptimized geom -461.7212930 ++++++++++++++++++++++++ Molecule t45a Charge 1 B3LYP/6-31+G(d,p)/PCMWater energy -538.1997137 B3LYP/6-31+G(d,p)/PCMWater coordinates: 1 1 0 -2.366074 -1.389261 -1.315784 2 8 0 -1.904586 -1.344654 -0.464450 3 1 0 -2.437140 1.382579 1.679527 4 1 0 -1.222435 -2.030615 -0.505477 5 1 0 -3.251435 0.949279 0.123296 6 1 0 -2.482033 2.523201 0.294170 7 6 0 -2.406175 1.466459 0.593391 8 1 0 -0.971071 0.927514 -1.031546 9 6 0 -1.151820 0.963638 0.041067 10 8 0 -0.190231 0.691120 0.830327 11 1 0 1.203251 -1.196867 1.886172 12 1 0 3.486771 -1.928913 1.168402 13 1 0 4.607172 -0.789967 -0.737886 14 1 0 3.469331 1.080178 -1.915621 15 1 0 1.210984 1.819619 -1.194385 16 6 0 1.713441 -0.720914 1.056292 17 6 0 2.987373 -1.120080 0.645645 18 6 0 3.614704 -0.479267 -0.428285 19 6 0 2.975053 0.569636 -1.095927 20 6 0 1.698536 0.984010 -0.704251 21 6 0 1.101482 0.308936 0.353503 22 8 0 -4.719837 -0.714998 -0.484275 23 1 0 -5.663469 -0.876646 -0.350758 24 1 0 -4.262188 -1.356355 0.078474 Solvent DCE reopt geom: 1 1 0 -4.374701 -1.291705 -0.020314 2 1 0 -5.728141 -0.824028 -0.566271 3 8 0 -4.779003 -0.665053 -0.632681 4 6 0 1.115827 0.311513 0.355039 5 6 0 1.693615 1.008245 -0.688855 6 6 0 2.958316 0.607787 -1.106624 7 6 0 3.604690 -0.449782 -0.475203 8 6 0 2.996418 -1.111812 0.587401 9 6 0 1.733935 -0.727335 1.023390 10 1 0 1.188158 1.847300 -1.146423 11 1 0 3.439398 1.134619 -1.918729 12 1 0 4.589410 -0.751466 -0.804076 13 1 0 3.503649 -1.927097 1.083837 14 1 0 1.241760 -1.219378 1.849929 15 8 0 -0.167616 0.692288 0.849802 16 6 0 -1.131048 0.952544 0.072207 17 1 0 -0.968898 0.884052 -0.999021 18 6 0 -2.371517 1.472255 0.613684 19 1 0 -2.399936 2.533868 0.328031 20 1 0 -3.221821 1.004939 0.113733 21 1 0 -1.279415 -2.147551 -0.176254 22 1 0 -2.429199 1.380282 1.694166 23 8 0 -1.920061 -1.436158 -0.308311 24 1 0 -2.254217 -1.560696 -1.206834 Lowest vibrational frequency (1/cm): -184.9435 Solvent HMIMPF6PGP reopt geom: 1 1 0 -4.403505 -1.313114 0.065766 2 1 0 -5.832151 -0.965458 -0.360251 3 8 0 -4.915358 -0.683453 -0.455267 4 6 0 1.120023 0.298295 0.346847 5 6 0 1.717771 0.998544 -0.683691 6 6 0 2.993062 0.604711 -1.074364 7 6 0 3.630997 -0.450771 -0.431390 8 6 0 3.002602 -1.117996 0.615790 9 6 0 1.729217 -0.739946 1.024472 10 1 0 1.219935 1.835893 -1.152261 11 1 0 3.489024 1.135614 -1.874785 12 1 0 4.624312 -0.746392 -0.739142 13 1 0 3.502647 -1.932021 1.121519 14 1 0 1.220938 -1.235614 1.838919 15 8 0 -0.173937 0.669061 0.816969 16 6 0 -1.123226 0.934652 0.021735 17 1 0 -0.933572 0.898020 -1.045628 18 6 0 -2.370254 1.459476 0.548578 19 1 0 -2.349613 2.538612 0.337530 20 1 0 -3.216281 1.053641 -0.004676 21 1 0 -1.220407 -2.026856 -0.346082 22 1 0 -2.469188 1.301273 1.618728 23 8 0 -1.909589 -1.351775 -0.393213 24 1 0 -2.293845 -1.446763 -1.274483 Lowest vibrational frequency (1/cm): -150.5812 Solvent BMIMPF6 reopt geom: 1 1 0 -4.384665 -1.277832 0.042977 2 1 0 -5.801278 -1.179143 -0.526954 3 8 0 -4.922434 -0.788609 -0.590616 4 6 0 1.120953 0.300253 0.347124 5 6 0 1.717659 1.001914 -0.682968 6 6 0 2.985825 0.598762 -1.087234 7 6 0 3.618461 -0.467975 -0.457751 8 6 0 2.991227 -1.137651 0.588667 9 6 0 1.724905 -0.750103 1.010606 10 1 0 1.222858 1.846538 -1.141559 11 1 0 3.480203 1.130899 -1.887834 12 1 0 4.606170 -0.771204 -0.776011 13 1 0 3.486678 -1.961281 1.083270 14 1 0 1.217883 -1.247754 1.824613 15 8 0 -0.163325 0.684368 0.830584 16 6 0 -1.121643 0.941778 0.041268 17 1 0 -0.941557 0.897540 -1.027392 18 6 0 -2.352830 1.498069 0.577599 19 1 0 -2.279352 2.582930 0.412715 20 1 0 -3.209923 1.152699 0.003656 21 1 0 -1.240255 -1.951872 -0.230125 22 1 0 -2.465300 1.305048 1.640974 23 8 0 -1.944053 -1.293232 -0.292108 24 1 0 -2.306600 -1.396510 -1.181879 Lowest vibrational frequency (1/cm): -182.4381 Solvent BMIMPF6GIL reopt geom: 1 1 0 -4.417837 -1.336976 0.103837 2 1 0 -5.861664 -1.056129 -0.316445 3 8 0 -4.961344 -0.722711 -0.403287 4 6 0 1.122433 0.297020 0.345530 5 6 0 1.728742 0.998642 -0.679172 6 6 0 3.005659 0.602483 -1.062488 7 6 0 3.636835 -0.456647 -0.418693 8 6 0 2.999599 -1.125729 0.621983 9 6 0 1.724517 -0.745425 1.023242 10 1 0 1.236340 1.838176 -1.149528 11 1 0 3.508051 1.134378 -1.858280 12 1 0 4.631399 -0.753913 -0.720923 13 1 0 3.493800 -1.943076 1.128177 14 1 0 1.208976 -1.242848 1.832071 15 8 0 -0.172767 0.668891 0.810047 16 6 0 -1.117466 0.941372 0.010888 17 1 0 -0.920980 0.916253 -1.055372 18 6 0 -2.364632 1.468552 0.536825 19 1 0 -2.330179 2.551105 0.346136 20 1 0 -3.209965 1.081893 -0.029963 21 1 0 -1.200998 -1.983330 -0.432158 22 1 0 -2.473778 1.292174 1.603183 23 8 0 -1.905718 -1.322471 -0.421454 24 1 0 -2.319420 -1.384053 -1.292533 Lowest vibrational frequency (1/cm): -91.1656 Solvent PCMwater Gibbs free energy, B3LYP/PCMwater geom -538.0464860 Solvent Air Gibbs free energy, B3LYP/PCMwater geom -538.1361724 Solvent DCE Gibbs free energy, B3LYP/PCMwater geom -538.2211973 Solvent DCE Gibbs free energy, Reoptimized geom -538.2237010 Solvent HMIMPF6PGP Gibbs free energy, B3LYP/PCMwater geom -538.2187699 Solvent HMIMPF6PGP Gibbs free energy, Reoptimized geom -538.2192030 Solvent BMIMPF6 Gibbs free energy, B3LYP/PCMwater geom -538.2206599 Solvent BMIMPF6 Gibbs free energy, Reoptimized geom -538.2222280 Solvent BMIMPF6GIL Gibbs free energy, B3LYP/PCMwater geom -538.2218525 Solvent BMIMPF6GIL Gibbs free energy, Reoptimized geom -538.2212820 Solvent Water Gibbs free energy, B3LYP/PCMwater geom -538.2251803 ++++++++++++++++++++++++ Molecule 14c Charge 0 B3LYP/6-31+G(d,p)/PCMWater energy -1076.7832878 B3LYP/6-31+G(d,p)/PCMWater coordinates: 1 1 0 4.484385 -2.969091 -0.114672 2 1 0 4.842249 -1.340307 1.735659 3 1 0 2.631694 -2.604030 -1.735855 4 6 0 3.832350 -2.106705 -0.011766 5 1 0 3.359815 0.626925 1.957829 6 6 0 4.032904 -1.194158 1.026525 7 1 0 1.147532 -0.638043 -1.508851 8 6 0 2.789978 -1.900769 -0.923466 9 6 0 3.194093 -0.082071 1.151023 10 6 0 1.949340 -0.793550 -0.796323 11 6 0 2.141110 0.126100 0.247829 12 6 0 -2.166532 -0.055997 -0.015502 13 6 0 -2.914989 0.227999 1.134356 14 6 0 -4.251946 -0.187214 1.201534 15 6 0 -4.844656 -0.876619 0.142935 16 6 0 -4.085577 -1.154413 -1.002381 17 6 0 -2.755457 -0.748269 -1.085603 18 1 0 -2.481730 0.760882 1.972092 19 1 0 -4.826295 0.036303 2.096057 20 1 0 -5.880989 -1.193529 0.205206 21 1 0 -4.531617 -1.689487 -1.835810 22 1 0 -2.158707 -0.956881 -1.968065 23 8 0 -0.853049 0.298545 -0.191780 24 6 0 -0.202758 1.035085 0.836281 25 1 0 -0.183733 0.456162 1.769866 26 1 0 -0.727603 1.979911 1.018894 27 6 0 1.244722 1.324000 0.453752 28 1 0 1.653472 1.945900 1.251426 29 17 0 1.277672 2.442141 -1.027336 Solvent PCMwater Gibbs free energy, B3LYP/PCMwater geom -1076.5938630 Solvent Air Gibbs free energy, B3LYP/PCMwater geom -1076.7830656 Solvent DCE Gibbs free energy, B3LYP/PCMwater geom -1076.8058931 Solvent HMIMPF6PGP Gibbs free energy, B3LYP/PCMwater geom -1076.7998092 Solvent BMIMPF6 Gibbs free energy, B3LYP/PCMwater geom -1076.7991591 Solvent BMIMPF6GIL Gibbs free energy, B3LYP/PCMwater geom -1076.8010338 Solvent Water Gibbs free energy, B3LYP/PCMwater geom -1076.7923147 ++++++++++++++++++++++++ Molecule H3Op Charge 1 B3LYP/6-31+G(d,p)/PCMWater energy -76.8318217 B3LYP/6-31+G(d,p)/PCMWater coordinates: 1 1 0 0.000000 0.932239 -0.220551 2 1 0 -0.807343 -0.466120 -0.220551 3 1 0 0.807343 -0.466120 -0.220551 4 8 0 0.000000 0.000000 0.082707 Solvent Air reopt geom: 1 8 0 0.000000 -0.000044 0.057984 2 1 0 0.815644 -0.470840 -0.212305 3 1 0 -0.815644 -0.470840 -0.212305 4 1 0 0.000000 0.941724 -0.212321 Lowest vibrational frequency (1/cm): -17.6234 Solvent DCE reopt geom: 1 8 0 0.000000 0.000846 0.095383 2 1 0 0.806564 -0.467206 -0.224868 3 1 0 -0.806564 -0.467206 -0.224868 4 1 0 0.000000 0.933565 -0.224593 Lowest vibrational frequency (1/cm): -140.4239 Solvent HMIMPF6PGP reopt geom: 1 8 0 0.000000 0.000472 0.097558 2 1 0 0.802258 -0.463949 -0.225553 3 1 0 -0.802258 -0.463949 -0.225553 4 1 0 0.000000 0.927424 -0.225398 Lowest vibrational frequency (1/cm): -211.6061 Solvent BMIMPF6 reopt geom: 1 8 0 0.000000 -0.000144 0.100188 2 1 0 0.800792 -0.462335 -0.226364 3 1 0 -0.800792 -0.462335 -0.226364 4 1 0 0.000000 0.924813 -0.226407 Lowest vibrational frequency (1/cm): 0.0019 Solvent BMIMPF6GIL reopt geom: 1 8 0 0.000000 0.000476 0.099061 2 1 0 0.801780 -0.463650 -0.226055 3 1 0 -0.801780 -0.463650 -0.226055 4 1 0 0.000000 0.926823 -0.225897 Lowest vibrational frequency (1/cm): -0.0013 Solvent Water reopt geom: 1 8 0 0.000000 0.000969 0.106052 2 1 0 0.793747 -0.459636 -0.228446 3 1 0 -0.793747 -0.459636 -0.228446 4 1 0 0.000000 0.918302 -0.228105 Lowest vibrational frequency (1/cm): -265.4201 Solvent PCMwater Gibbs free energy, B3LYP/PCMwater geom -76.8150000 Solvent Air Gibbs free energy, B3LYP/PCMwater geom -76.7198223 Solvent Air Gibbs free energy, Reoptimized geom -76.7216940 Solvent DCE Gibbs free energy, B3LYP/PCMwater geom -76.8415347 Solvent DCE Gibbs free energy, Reoptimized geom -76.8438280 Solvent HMIMPF6PGP Gibbs free energy, B3LYP/PCMwater geom -76.8498112 Solvent HMIMPF6PGP Gibbs free energy, Reoptimized geom -76.8516170 Solvent BMIMPF6 Gibbs free energy, B3LYP/PCMwater geom -76.8555789 Solvent BMIMPF6 Gibbs free energy, Reoptimized geom -76.8571350 Solvent BMIMPF6GIL Gibbs free energy, B3LYP/PCMwater geom -76.8537350 Solvent BMIMPF6GIL Gibbs free energy, Reoptimized geom -76.8572330 Solvent Water Gibbs free energy, B3LYP/PCMwater geom -76.8734196 Solvent Water Gibbs free energy, Reoptimized geom -76.8747830 ++++++++++++++++++++++++ Molecule 2e Charge 0 B3LYP/6-31+G(d,p)/PCMWater energy -1187.7518510 B3LYP/6-31+G(d,p)/PCMWater coordinates: 1 1 0 1.776571 -1.750381 0.523097 2 17 0 -5.270128 -1.993336 -0.940511 3 1 0 4.498515 2.089570 0.487661 4 1 0 5.148990 1.748355 -1.135580 5 1 0 6.002140 1.148672 0.315502 6 1 0 5.486792 -1.093581 -1.442172 7 1 0 3.459870 -2.944435 -1.001759 8 6 0 5.026290 1.359504 -0.123966 9 6 0 4.579154 -1.025989 -0.864784 10 6 0 3.582575 -1.933791 -0.648404 11 7 0 4.236939 0.123318 -0.171787 12 7 0 2.655054 -1.322500 0.167920 13 6 0 3.067405 -0.083928 0.445339 14 1 0 2.547117 0.632089 1.061031 15 1 0 0.311946 -2.593232 2.100807 16 8 0 0.396195 -2.588323 1.136263 17 1 0 -1.569057 -3.248555 0.933862 18 1 0 -0.757607 -2.656292 -0.530600 19 6 0 -0.907197 -2.472219 0.535647 20 1 0 -1.588961 -0.873318 1.819187 21 1 0 -2.574382 -1.143708 0.354048 22 6 0 -1.550039 -1.116466 0.748929 23 8 0 -0.769502 -0.140404 0.049418 24 1 0 0.474121 1.680185 -1.211983 25 1 0 -0.075959 4.103717 -1.256937 26 1 0 -2.040629 4.964257 0.021571 27 1 0 -3.434847 3.370787 1.332504 28 1 0 -2.894443 0.972862 1.380741 29 6 0 -0.375418 2.065571 -0.656904 30 6 0 -0.692276 3.422252 -0.677443 31 6 0 -1.795169 3.907000 0.039263 32 6 0 -2.574992 3.012331 0.773672 33 6 0 -2.269892 1.644864 0.804881 34 6 0 -1.163023 1.171506 0.086990 Solvent HMIMPF6PGP reopt geom: 1 6 0 -1.151350 1.201589 -0.376432 2 6 0 -2.047560 1.799401 0.510596 3 6 0 -2.128694 3.189713 0.569130 4 6 0 -1.333385 3.988780 -0.240920 5 6 0 -0.442456 3.382709 -1.125907 6 6 0 -0.348820 2.001870 -1.196375 7 1 0 -2.678601 1.201517 1.150054 8 1 0 -2.826868 3.643920 1.260263 9 1 0 -1.405168 5.066470 -0.188200 10 1 0 0.182907 3.990470 -1.766990 11 1 0 0.337372 1.523499 -1.882399 12 8 0 -0.989892 -0.142223 -0.515899 13 6 0 -1.773450 -1.027078 0.290763 14 1 0 -2.834905 -0.906320 0.055667 15 1 0 -1.618847 -0.806245 1.349124 16 6 0 -1.351513 -2.445883 -0.017551 17 1 0 -1.409150 -2.623903 -1.091933 18 1 0 -2.049684 -3.126192 0.475322 19 8 0 -0.017180 -2.742028 0.387280 20 1 0 0.001706 -2.927172 1.363164 21 1 0 2.294776 -0.237183 1.801376 22 6 0 2.714978 -0.439543 0.833003 23 7 0 2.201028 -1.245678 -0.087394 24 7 0 3.846894 0.078585 0.359187 25 6 0 3.022863 -1.251870 -1.187082 26 6 0 4.059550 -0.418921 -0.910571 27 6 0 4.717138 1.015378 1.064455 28 1 0 2.805967 -1.838802 -2.060261 29 1 0 4.918842 -0.139885 -1.492094 30 1 0 5.709915 0.583618 1.164356 31 1 0 4.776342 1.947019 0.507026 32 1 0 4.302385 1.204697 2.049585 33 17 0 0.145539 -3.276206 3.372157 34 1 0 1.315473 -1.787722 0.033003 Lowest vibrational frequency (1/cm): -2.0994 Solvent Water reopt geom: 1 6 0 -1.025284 1.089501 0.116510 2 6 0 -2.134128 1.594456 0.794685 3 6 0 -2.389412 2.964593 0.760267 4 6 0 -1.559244 3.830539 0.061100 5 6 0 -0.454861 3.314348 -0.615944 6 6 0 -0.185716 1.954655 -0.591161 7 1 0 -2.796140 0.942144 1.342653 8 1 0 -3.251702 3.348966 1.288927 9 1 0 -1.766564 4.891467 0.041077 10 1 0 0.201325 3.974892 -1.167131 11 1 0 0.669284 1.545255 -1.112151 12 8 0 -0.681622 -0.233424 0.083525 13 6 0 -1.476641 -1.174331 0.811585 14 1 0 -2.493307 -1.196619 0.411955 15 1 0 -1.518331 -0.890645 1.866246 16 6 0 -0.859958 -2.543151 0.661550 17 1 0 -0.701039 -2.776326 -0.389691 18 1 0 -1.549961 -3.278772 1.078822 19 8 0 0.422628 -2.663395 1.293563 20 1 0 0.314255 -2.532156 2.243408 21 1 0 2.399938 0.657739 1.050199 22 6 0 2.948904 -0.040234 0.445352 23 7 0 2.638933 -1.318227 0.250935 24 7 0 4.065497 0.231458 -0.226039 25 6 0 3.581021 -1.887114 -0.574426 26 6 0 4.479583 -0.915894 -0.874440 27 6 0 4.748765 1.522721 -0.263123 28 1 0 3.531559 -2.917056 -0.874294 29 1 0 5.364745 -0.934141 -1.482798 30 1 0 5.748209 1.414243 0.149760 31 1 0 4.812278 1.869029 -1.291045 32 1 0 4.183177 2.234539 0.328988 33 17 0 -6.123008 -1.857920 -1.804908 34 1 0 1.802972 -1.784759 0.641549 Lowest vibrational frequency (1/cm): -1.2714 Solvent PCMwater Gibbs free energy, B3LYP/PCMwater geom -1187.5266760 Solvent Air Gibbs free energy, B3LYP/PCMwater geom -1187.6611906 Solvent DCE Gibbs free energy, B3LYP/PCMwater geom -1187.7735110 Solvent HMIMPF6PGP Gibbs free energy, B3LYP/PCMwater geom -1187.7652196 Solvent HMIMPF6PGP Gibbs free energy, Reoptimized geom -1187.7786530 Solvent BMIMPF6 Gibbs free energy, B3LYP/PCMwater geom -1187.7669159 Solvent BMIMPF6GIL Gibbs free energy, B3LYP/PCMwater geom -1187.7694265 Solvent Water Gibbs free energy, B3LYP/PCMwater geom -1187.7664314 Solvent Water Gibbs free energy, Reoptimized geom -1187.7680430 ++++++++++++++++++++++++ Molecule 11c Charge 1 B3LYP/6-31+G(d,p)/PCMWater energy -692.8052250 B3LYP/6-31+G(d,p)/PCMWater coordinates: 1 1 0 -5.071151 -2.347730 0.446796 2 1 0 -5.637026 -0.093053 -0.420666 3 1 0 -2.716976 -3.028664 0.798589 4 6 0 -4.273763 -1.647540 0.217117 5 1 0 -3.815805 1.510250 -0.944910 6 6 0 -4.599689 -0.371547 -0.274183 7 1 0 -0.877957 -1.443533 0.279938 8 6 0 -2.937720 -2.037707 0.418118 9 6 0 -3.586386 0.519565 -0.565863 10 6 0 -1.909812 -1.159955 0.131583 11 6 0 -2.213108 0.148483 -0.371868 12 6 0 2.164090 -0.198785 -0.116413 13 6 0 3.039520 0.827937 -0.483221 14 6 0 4.420123 0.620131 -0.359246 15 6 0 4.923391 -0.589039 0.121681 16 6 0 4.032181 -1.607498 0.484209 17 6 0 2.656451 -1.417893 0.367067 18 1 0 2.679306 1.777403 -0.860217 19 1 0 5.098258 1.418816 -0.644620 20 1 0 5.994367 -0.739236 0.213570 21 1 0 4.408264 -2.554329 0.860142 22 1 0 1.956561 -2.199397 0.644707 23 8 0 0.785808 -0.111510 -0.194901 24 6 0 0.215970 1.084639 -0.663969 25 1 0 0.547804 1.323607 -1.691146 26 1 0 0.501029 1.953109 -0.045160 27 6 0 -1.252034 1.102619 -0.697446 28 1 0 -1.624088 2.053599 -1.071341 29 8 0 -1.114316 3.106563 1.394643 30 1 0 -1.347508 2.798451 2.281474 31 1 0 -1.542291 3.969819 1.309510 Solvent Air reopt geom: 1 1 0 -2.694443 4.589592 -0.733357 2 1 0 -2.728284 4.564263 0.792883 3 8 0 -2.573593 4.006667 0.023353 4 1 0 -1.369969 2.167143 0.019460 5 6 0 -1.041049 1.129278 0.011104 6 1 0 0.743702 1.593772 0.927888 7 1 0 0.781990 1.618783 -0.812047 8 6 0 0.418264 1.017810 0.041899 9 8 0 0.929739 -0.270107 0.034697 10 1 0 2.026559 -2.557259 0.027893 11 1 0 4.450380 -3.047805 0.074541 12 1 0 6.092559 -1.190591 0.135971 13 1 0 5.288216 1.148830 0.150145 14 1 0 2.898823 1.648172 0.104312 15 6 0 2.750497 -1.755263 0.054716 16 6 0 4.110710 -2.021567 0.081033 17 6 0 5.033223 -0.979658 0.115525 18 6 0 4.581799 0.330961 0.123445 19 6 0 3.217168 0.616807 0.097287 20 6 0 2.312508 -0.436006 0.063010 21 6 0 -2.044613 0.175171 -0.025801 22 6 0 -1.813281 -1.236539 -0.042215 23 6 0 -3.392950 0.659923 -0.048620 24 6 0 -2.881412 -2.099306 -0.079476 25 1 0 -0.800601 -1.601595 -0.025043 26 6 0 -4.445612 -0.220839 -0.085799 27 1 0 -3.557502 1.729453 -0.035840 28 6 0 -4.188328 -1.596149 -0.101150 29 1 0 -2.717823 -3.167077 -0.092201 30 1 0 -5.463782 0.139505 -0.103144 31 1 0 -5.019399 -2.288794 -0.130494 Lowest vibrational frequency (1/cm): -3.5700 Solvent DCE reopt geom: 1 1 0 -0.888354 4.213682 1.717419 2 1 0 -0.753868 2.889800 2.465515 3 8 0 -0.822578 3.261260 1.577453 4 1 0 -1.685032 1.924315 -1.248235 5 6 0 -1.308898 0.997492 -0.827971 6 1 0 0.390323 1.908982 -0.156556 7 1 0 0.505019 1.244449 -1.769398 8 6 0 0.147030 1.012898 -0.752689 9 8 0 0.738218 -0.145868 -0.237131 10 1 0 1.952686 -2.184949 0.644286 11 1 0 4.395848 -2.450501 0.928357 12 1 0 5.928690 -0.594671 0.317002 13 1 0 4.987668 1.516333 -0.575836 14 1 0 2.570688 1.787986 -0.856878 15 6 0 2.628492 -1.382625 0.381911 16 6 0 3.999132 -1.523028 0.537507 17 6 0 4.860330 -0.482398 0.194506 18 6 0 4.331797 0.699384 -0.305744 19 6 0 2.956077 0.857853 -0.468294 20 6 0 2.109309 -0.190356 -0.121144 21 6 0 -2.263187 0.059605 -0.468467 22 6 0 -1.962962 -1.222367 0.085137 23 6 0 -3.630433 0.421900 -0.675585 24 6 0 -2.986062 -2.080955 0.405896 25 1 0 -0.936457 -1.504492 0.243933 26 6 0 -4.639461 -0.448936 -0.345844 27 1 0 -3.852880 1.394368 -1.093412 28 6 0 -4.315434 -1.697693 0.193045 29 1 0 -2.768309 -3.053273 0.823443 30 1 0 -5.673274 -0.176317 -0.499835 31 1 0 -5.110625 -2.384303 0.451584 Lowest vibrational frequency (1/cm): -31.9061 Solvent HMIMPF6PGP reopt geom: 1 1 0 -1.467464 3.917937 1.831434 2 1 0 -0.893538 2.651949 2.460418 3 8 0 -1.071104 3.067643 1.608573 4 1 0 -1.624705 1.977075 -1.232934 5 6 0 -1.260965 1.051953 -0.798960 6 1 0 0.468226 1.963204 -0.178383 7 1 0 0.544343 1.220557 -1.759348 8 6 0 0.195433 1.047805 -0.726945 9 8 0 0.770772 -0.097082 -0.164025 10 1 0 1.960486 -2.111726 0.800763 11 1 0 4.405346 -2.439722 0.997754 12 1 0 5.964582 -0.677589 0.204960 13 1 0 5.049494 1.403607 -0.779145 14 1 0 2.632156 1.735036 -0.978256 15 6 0 2.648571 -1.350745 0.459122 16 6 0 4.019676 -1.525935 0.565828 17 6 0 4.895782 -0.537714 0.121341 18 6 0 4.381666 0.627266 -0.430164 19 6 0 3.005696 0.819962 -0.545383 20 6 0 2.144127 -0.176677 -0.097986 21 6 0 -2.226500 0.123049 -0.445219 22 6 0 -1.942994 -1.154518 0.125525 23 6 0 -3.587262 0.489927 -0.681011 24 6 0 -2.976069 -2.006508 0.432171 25 1 0 -0.921130 -1.439715 0.307427 26 6 0 -4.606520 -0.374756 -0.366864 27 1 0 -3.796867 1.460740 -1.109149 28 6 0 -4.298937 -1.620267 0.188516 29 1 0 -2.770965 -2.976046 0.862399 30 1 0 -5.635818 -0.099351 -0.544236 31 1 0 -5.102023 -2.301785 0.435751 Lowest vibrational frequency (1/cm): -13.2018 Solvent BMIMPF6 reopt geom: 1 1 0 -1.731118 3.666476 1.962714 2 1 0 -0.766990 2.575295 2.416233 3 8 0 -1.147018 2.977132 1.626266 4 1 0 -1.609726 1.994773 -1.250885 5 6 0 -1.249228 1.071884 -0.809529 6 1 0 0.499617 1.986481 -0.230787 7 1 0 0.545458 1.198580 -1.788722 8 6 0 0.207638 1.059340 -0.747109 9 8 0 0.778408 -0.075404 -0.158550 10 1 0 1.953540 -2.066466 0.866297 11 1 0 4.396427 -2.411591 1.062993 12 1 0 5.968389 -0.691784 0.204288 13 1 0 5.067936 1.364156 -0.844214 14 1 0 2.653513 1.712949 -1.042534 15 6 0 2.647471 -1.324137 0.496497 16 6 0 4.017339 -1.508991 0.602619 17 6 0 4.900521 -0.544429 0.121383 18 6 0 4.394470 0.606541 -0.466097 19 6 0 3.019772 0.808961 -0.581023 20 6 0 2.150956 -0.164321 -0.096976 21 6 0 -2.217337 0.147225 -0.450551 22 6 0 -1.937493 -1.125955 0.130840 23 6 0 -3.576607 0.515064 -0.691534 24 6 0 -2.972915 -1.972927 0.443781 25 1 0 -0.916546 -1.412257 0.316174 26 6 0 -4.598358 -0.344781 -0.371671 27 1 0 -3.783281 1.482414 -1.128732 28 6 0 -4.294565 -1.585847 0.195297 29 1 0 -2.770515 -2.939040 0.882899 30 1 0 -5.626714 -0.068619 -0.553189 31 1 0 -5.099547 -2.263148 0.447798 Lowest vibrational frequency (1/cm): -58.7630 Solvent BMIMPF6GIL reopt geom: 1 1 0 -1.490477 3.900222 1.854687 2 1 0 -0.912062 2.627859 2.466141 3 8 0 -1.073276 3.062924 1.620685 4 1 0 -1.620256 1.976771 -1.243357 5 6 0 -1.257947 1.053821 -0.803521 6 1 0 0.471005 1.966390 -0.183192 7 1 0 0.548265 1.219192 -1.761545 8 6 0 0.198093 1.049603 -0.729209 9 8 0 0.772789 -0.094189 -0.162199 10 1 0 1.959604 -2.111711 0.799237 11 1 0 4.404098 -2.444444 0.993263 12 1 0 5.965919 -0.684470 0.199929 13 1 0 5.053229 1.399361 -0.781450 14 1 0 2.636279 1.735456 -0.977434 15 6 0 2.648726 -1.351646 0.457544 16 6 0 4.019687 -1.529495 0.562563 17 6 0 4.897228 -0.542532 0.117764 18 6 0 4.384428 0.623907 -0.432234 19 6 0 3.008660 0.819342 -0.545725 20 6 0 2.145483 -0.176115 -0.098146 21 6 0 -2.224534 0.126839 -0.447167 22 6 0 -1.942977 -1.146109 0.134530 23 6 0 -3.584312 0.491319 -0.691708 24 6 0 -2.977000 -1.996183 0.443395 25 1 0 -0.921903 -1.429526 0.323580 26 6 0 -4.604562 -0.371781 -0.375961 27 1 0 -3.792387 1.458680 -1.128293 28 6 0 -4.298970 -1.612720 0.190446 29 1 0 -2.773348 -2.962068 0.882502 30 1 0 -5.633158 -0.098341 -0.560382 31 1 0 -5.102830 -2.292782 0.439232 Lowest vibrational frequency (1/cm): -58.6677 Solvent Water reopt geom: 1 1 0 -0.536547 3.807151 2.872278 2 1 0 -0.334227 2.861839 1.694934 3 8 0 -0.890462 3.586080 2.003471 4 1 0 -1.704780 1.873310 -1.380860 5 6 0 -1.333811 0.973122 -0.901808 6 1 0 0.391118 1.944754 -0.330662 7 1 0 0.471798 1.108019 -1.856010 8 6 0 0.120835 0.994006 -0.816335 9 8 0 0.709844 -0.108480 -0.180029 10 1 0 1.915930 -2.008191 0.972647 11 1 0 4.361928 -2.276293 1.237037 12 1 0 5.907178 -0.562421 0.318645 13 1 0 4.976088 1.408281 -0.859721 14 1 0 2.558099 1.681033 -1.124341 15 6 0 2.598334 -1.268848 0.576657 16 6 0 3.970074 -1.410538 0.720351 17 6 0 4.838019 -0.449391 0.205313 18 6 0 4.314729 0.654275 -0.454366 19 6 0 2.937976 0.813340 -0.607656 20 6 0 2.084958 -0.155868 -0.088213 21 6 0 -2.289679 0.047084 -0.518630 22 6 0 -1.997097 -1.201444 0.109504 23 6 0 -3.651457 0.381299 -0.796243 24 6 0 -3.021758 -2.058716 0.427416 25 1 0 -0.975261 -1.461876 0.324844 26 6 0 -4.662344 -0.488749 -0.469610 27 1 0 -3.866773 1.329020 -1.269983 28 6 0 -4.345506 -1.705944 0.139761 29 1 0 -2.810279 -3.006651 0.900018 30 1 0 -5.691828 -0.239580 -0.679988 31 1 0 -5.141606 -2.392046 0.395552 Lowest vibrational frequency (1/cm): -28.4284 Solvent PCMwater Gibbs free energy, B3LYP/PCMwater geom -692.5994760 Solvent Air Gibbs free energy, B3LYP/PCMwater geom -692.7213795 Solvent Air Gibbs free energy, Reoptimized geom -692.7247190 Solvent DCE Gibbs free energy, B3LYP/PCMwater geom -692.8085333 Solvent DCE Gibbs free energy, Reoptimized geom -692.8095810 Solvent HMIMPF6PGP Gibbs free energy, B3LYP/PCMwater geom -692.8026827 Solvent HMIMPF6PGP Gibbs free energy, Reoptimized geom -692.8046670 Solvent BMIMPF6 Gibbs free energy, B3LYP/PCMwater geom -692.8040005 Solvent BMIMPF6 Gibbs free energy, Reoptimized geom -692.8057240 Solvent BMIMPF6GIL Gibbs free energy, B3LYP/PCMwater geom -692.8058022 Solvent BMIMPF6GIL Gibbs free energy, Reoptimized geom -692.8062340 Solvent Water Gibbs free energy, B3LYP/PCMwater geom -692.8037938 Solvent Water Gibbs free energy, Reoptimized geom -692.8052880 ++++++++++++++++++++++++ Molecule Hp Charge 1 B3LYP/6-31+G(d,p)/PCMWater energy -0.1645636 B3LYP/6-31+G(d,p)/PCMWater coordinates: 1 1 0 0.000000 0.000000 0.000000 Solvent PCMwater Gibbs free energy, B3LYP/PCMwater geom -0.1745630 Solvent Air Gibbs free energy, B3LYP/PCMwater geom -0.0099994 Solvent DCE Gibbs free energy, B3LYP/PCMwater geom -0.2079758 Solvent HMIMPF6PGP Gibbs free energy, B3LYP/PCMwater geom -0.2046343 Solvent BMIMPF6 Gibbs free energy, B3LYP/PCMwater geom -0.2099376 Solvent BMIMPF6GIL Gibbs free energy, B3LYP/PCMwater geom -0.2102673 Solvent Water Gibbs free energy, B3LYP/PCMwater geom -0.2251798 ++++++++++++++++++++++++ Molecule H3OCl Charge 0 B3LYP/6-31+G(d,p)/PCMWater energy -537.2593568 B3LYP/6-31+G(d,p)/PCMWater coordinates: 1 8 0 1.836844 0.000009 -0.092956 2 1 0 0.203086 -0.000907 -0.012153 3 1 0 2.239436 -0.772930 0.330065 4 1 0 2.238853 0.773359 0.329874 5 17 0 -1.139772 0.000024 0.005639 Solvent Air reopt geom: 1 17 0 -1.238479 -0.000559 0.019965 2 1 0 2.312459 0.767114 0.344212 3 1 0 2.312306 -0.766723 0.345050 4 1 0 0.061460 -0.000271 -0.055236 5 8 0 1.930701 -0.000006 -0.093522 Lowest vibrational frequency (1/cm): -8.5154 Solvent DCE reopt geom: 1 17 0 -1.144497 -0.000301 0.013015 2 1 0 2.239903 0.768855 0.337951 3 1 0 2.240426 -0.768556 0.338218 4 1 0 0.184209 -0.000386 -0.020901 5 8 0 1.858407 -0.000058 -0.107814 Lowest vibrational frequency (1/cm): -26.9907 Solvent HMIMPF6PGP reopt geom: 1 17 0 -1.129879 -0.000460 0.017487 2 1 0 2.224610 0.768793 0.339368 3 1 0 2.224794 -0.768529 0.339675 4 1 0 0.204738 -0.000245 -0.022211 5 8 0 1.854184 -0.000003 -0.113851 Lowest vibrational frequency (1/cm): -23.6702 Solvent BMIMPF6 reopt geom: 1 17 0 -1.123257 -0.000476 0.016059 2 1 0 2.219874 0.768989 0.337754 3 1 0 2.220076 -0.768740 0.338049 4 1 0 0.215288 -0.000207 -0.018889 5 8 0 1.846466 -0.000011 -0.112505 Lowest vibrational frequency (1/cm): -77.9746 Solvent BMIMPF6GIL reopt geom: 1 17 0 -1.125259 -0.000449 0.017805 2 1 0 2.220427 0.768840 0.339340 3 1 0 2.220619 -0.768576 0.339643 4 1 0 0.211696 -0.000256 -0.021260 5 8 0 1.850964 -0.000004 -0.115059 Lowest vibrational frequency (1/cm): -56.7277 Solvent Water reopt geom: 1 17 0 -1.087524 -0.000429 0.026368 2 1 0 2.180827 0.767278 0.343012 3 1 0 2.181087 -0.767035 0.343298 4 1 0 0.267296 -0.000234 -0.019481 5 8 0 1.836760 -0.000025 -0.132729 Lowest vibrational frequency (1/cm): -210.1802 Solvent PCMwater Gibbs free energy, B3LYP/PCMwater geom -537.2531930 Solvent Air Gibbs free energy, B3LYP/PCMwater geom -537.3042257 Solvent Air Gibbs free energy, Reoptimized geom -537.3068590 Solvent DCE Gibbs free energy, B3LYP/PCMwater geom -537.3176792 Solvent DCE Gibbs free energy, Reoptimized geom -537.3183030 Solvent HMIMPF6PGP Gibbs free energy, B3LYP/PCMwater geom -537.3181595 Solvent HMIMPF6PGP Gibbs free energy, Reoptimized geom -537.3184610 Solvent BMIMPF6 Gibbs free energy, B3LYP/PCMwater geom -537.3185517 Solvent BMIMPF6 Gibbs free energy, Reoptimized geom -537.3188460 Solvent BMIMPF6GIL Gibbs free energy, B3LYP/PCMwater geom -537.3188728 Solvent BMIMPF6GIL Gibbs free energy, Reoptimized geom -537.3188390 Solvent Water Gibbs free energy, B3LYP/PCMwater geom -537.3191042 Solvent Water Gibbs free energy, Reoptimized geom -537.3198820 ++++++++++++++++++++++++ Molecule 10d Charge 0 B3LYP/6-31+G(d,p)/PCMWater energy -1153.2283121 B3LYP/6-31+G(d,p)/PCMWater coordinates: 1 1 0 2.636725 -2.301162 0.079294 2 1 0 0.516199 -1.722657 0.467040 3 8 0 1.154589 -1.713053 -0.264952 4 1 0 1.442619 -0.708066 -1.998970 5 6 0 0.970104 -0.507960 -1.032918 6 1 0 -0.907090 -1.179937 -1.866038 7 1 0 -0.700210 0.597040 -1.863331 8 6 0 -0.527012 -0.324130 -1.295763 9 8 0 -1.162265 -0.265035 -0.017039 10 1 0 -2.415867 -0.283095 2.193823 11 1 0 -4.879389 -0.138628 2.508768 12 1 0 -6.384261 0.038711 0.525300 13 1 0 -5.395029 0.070885 -1.759386 14 1 0 -2.958859 -0.068151 -2.075566 15 6 0 -3.081254 -0.205047 1.339667 16 6 0 -4.462420 -0.123523 1.505966 17 6 0 -5.308696 -0.024032 0.393071 18 6 0 -4.752654 -0.006643 -0.886932 19 6 0 -3.365853 -0.087030 -1.071748 20 6 0 -2.532130 -0.186819 0.048650 21 6 0 1.631791 0.711939 -0.404483 22 6 0 1.853484 0.820857 0.973812 23 6 0 2.013959 1.773929 -1.238088 24 6 0 2.439605 1.972248 1.509886 25 1 0 1.580294 0.007737 1.638298 26 6 0 2.594412 2.927112 -0.704120 27 1 0 1.862451 1.699446 -2.312540 28 6 0 2.808951 3.029960 0.674348 29 1 0 2.606906 2.039398 2.580955 30 1 0 2.886529 3.738421 -1.364450 31 1 0 3.265455 3.922688 1.091469 32 17 0 3.835954 -2.853711 0.326069 Solvent DCE reopt geom: 1 17 0 3.857694 -3.012587 0.107011 2 1 0 3.197510 3.939975 1.093612 3 1 0 2.667674 3.796061 -1.325093 4 1 0 2.727631 2.003302 2.565596 5 6 0 2.756570 3.040288 0.685404 6 1 0 1.674649 1.743737 -2.252179 7 6 0 2.456941 2.959778 -0.671564 8 1 0 1.740689 -0.042905 1.644272 9 6 0 2.492711 1.953706 1.510503 10 6 0 1.895466 1.800968 -1.193293 11 6 0 1.928451 0.793966 0.986018 12 6 0 1.619499 0.707784 -0.369186 13 6 0 -2.524178 -0.169476 0.050657 14 6 0 -3.338420 -0.109205 -1.079391 15 6 0 -4.720328 -0.014929 -0.921457 16 6 0 -5.294841 0.020326 0.341786 17 6 0 -4.470482 -0.038201 1.464921 18 6 0 -3.094623 -0.132671 1.325686 19 1 0 -2.914933 -0.132665 -2.071746 20 1 0 -5.345786 0.031117 -1.803420 21 1 0 -6.367867 0.093264 0.453829 22 1 0 -4.902103 -0.010764 2.456828 23 1 0 -2.447886 -0.177969 2.191481 24 8 0 -1.163534 -0.258434 0.007053 25 6 0 -0.513131 -0.362811 -1.256804 26 1 0 -0.687290 0.529933 -1.859833 27 1 0 -0.880041 -1.238494 -1.796735 28 6 0 0.978640 -0.525823 -0.983720 29 1 0 1.453416 -0.722514 -1.944683 30 8 0 1.185066 -1.716934 -0.211888 31 1 0 0.618335 -1.694649 0.571620 32 1 0 2.681543 -2.401483 -0.015194 Lowest vibrational frequency (1/cm): -12.3900 Solvent HMIMPF6PGP reopt geom: 1 17 0 3.908682 -2.950492 0.023913 2 1 0 3.183130 3.928189 1.113719 3 1 0 2.767512 3.753286 -1.324773 4 1 0 2.603249 2.027349 2.592660 5 6 0 2.744157 3.030429 0.699253 6 1 0 1.781399 1.702892 -2.265247 7 6 0 2.508988 2.932581 -0.668704 8 1 0 1.617077 -0.013327 1.659632 9 6 0 2.418887 1.963510 1.528345 10 6 0 1.951132 1.775310 -1.197896 11 6 0 1.856898 0.806539 0.996655 12 6 0 1.614103 0.702116 -0.371056 13 6 0 -2.524662 -0.170920 0.059239 14 6 0 -3.342915 -0.125984 -1.068477 15 6 0 -4.723908 -0.027189 -0.906746 16 6 0 -5.293562 0.028039 0.357750 17 6 0 -4.465399 -0.015944 1.478446 18 6 0 -3.090408 -0.114594 1.335485 19 1 0 -2.923771 -0.165580 -2.062098 20 1 0 -5.352709 0.006735 -1.786883 21 1 0 -6.366012 0.104572 0.472627 22 1 0 -4.893162 0.027243 2.471447 23 1 0 -2.440542 -0.147832 2.199502 24 8 0 -1.163930 -0.263535 0.012674 25 6 0 -0.519195 -0.368544 -1.253698 26 1 0 -0.699601 0.523983 -1.855896 27 1 0 -0.887381 -1.245597 -1.790450 28 6 0 0.975780 -0.525989 -0.997353 29 1 0 1.439720 -0.699987 -1.967855 30 8 0 1.204784 -1.731115 -0.253194 31 1 0 0.664894 -1.726913 0.548208 32 1 0 2.713803 -2.367537 -0.079135 Lowest vibrational frequency (1/cm): -0.0009 Solvent BMIMPF6 reopt geom: 1 17 0 3.920704 -2.935667 -0.017916 2 1 0 3.169467 3.925865 1.124417 3 1 0 2.741405 3.759445 -1.312553 4 1 0 2.609388 2.014754 2.597917 5 6 0 2.733847 3.027243 0.708307 6 1 0 1.762205 1.707192 -2.256911 7 6 0 2.491678 2.934143 -0.658865 8 1 0 1.630462 -0.028008 1.660612 9 6 0 2.419753 1.954546 1.534324 10 6 0 1.937937 1.775925 -1.190352 11 6 0 1.861821 0.796507 1.000381 12 6 0 1.612125 0.696878 -0.366504 13 6 0 -2.523632 -0.168503 0.059474 14 6 0 -3.340791 -0.137474 -1.069626 15 6 0 -4.721745 -0.033560 -0.910526 16 6 0 -5.292532 0.040505 0.352596 17 6 0 -4.465500 0.010155 1.474654 18 6 0 -3.090526 -0.093436 1.334339 19 1 0 -2.920842 -0.192102 -2.062169 20 1 0 -5.349621 -0.010607 -1.791678 21 1 0 -6.364920 0.121028 0.465320 22 1 0 -4.894061 0.068147 2.466559 23 1 0 -2.441505 -0.116216 2.199353 24 8 0 -1.163069 -0.264851 0.015691 25 6 0 -0.517761 -0.379664 -1.249735 26 1 0 -0.700333 0.507574 -1.858923 27 1 0 -0.884494 -1.261515 -1.779348 28 6 0 0.977670 -0.531728 -0.995570 29 1 0 1.439802 -0.700050 -1.967859 30 8 0 1.215113 -1.739763 -0.258086 31 1 0 0.697112 -1.735976 0.557967 32 1 0 2.717879 -2.359094 -0.105197 Lowest vibrational frequency (1/cm): -0.0020 Solvent BMIMPF6GIL reopt geom: 1 17 0 3.908852 -2.938042 0.016177 2 1 0 3.184866 3.926456 1.114102 3 1 0 2.764478 3.752838 -1.323835 4 1 0 2.608417 2.024380 2.593044 5 6 0 2.745563 3.028704 0.699902 6 1 0 1.777078 1.702452 -2.263640 7 6 0 2.507729 2.931551 -0.667760 8 1 0 1.621144 -0.015944 1.660939 9 6 0 2.422259 1.961090 1.528983 10 6 0 1.949287 1.774364 -1.196674 11 6 0 1.859682 0.804083 0.997631 12 6 0 1.614335 0.700381 -0.369806 13 6 0 -2.525288 -0.169289 0.059241 14 6 0 -3.343069 -0.126056 -1.069035 15 6 0 -4.724258 -0.027985 -0.908086 16 6 0 -5.294731 0.028159 0.356140 17 6 0 -4.467086 -0.014104 1.477392 18 6 0 -3.091857 -0.112057 1.335230 19 1 0 -2.923265 -0.166230 -2.062361 20 1 0 -5.352578 0.004626 -1.788642 21 1 0 -6.367328 0.104051 0.470352 22 1 0 -4.895398 0.029677 2.470156 23 1 0 -2.442562 -0.144376 2.199761 24 8 0 -1.164623 -0.260870 0.013545 25 6 0 -0.519304 -0.370095 -1.252563 26 1 0 -0.699052 0.520643 -1.857474 27 1 0 -0.887916 -1.248352 -1.786879 28 6 0 0.975504 -0.527434 -0.996297 29 1 0 1.438874 -0.701063 -1.967070 30 8 0 1.205273 -1.733361 -0.252799 31 1 0 0.672961 -1.726790 0.553813 32 1 0 2.709050 -2.359716 -0.083395 Lowest vibrational frequency (1/cm): -2.4463 Solvent Water reopt geom: 1 17 0 4.025184 -2.681938 0.043081 2 1 0 3.157442 3.883207 1.146002 3 1 0 2.682346 3.755420 -1.284485 4 1 0 2.645280 1.941095 2.596395 5 6 0 2.723069 2.987513 0.722795 6 1 0 1.704811 1.708396 -2.245638 7 6 0 2.454473 2.916129 -0.641030 8 1 0 1.667697 -0.095619 1.641891 9 6 0 2.436246 1.897153 1.535823 10 6 0 1.902349 1.761591 -1.182263 11 6 0 1.879256 0.742625 0.992469 12 6 0 1.604313 0.664617 -0.371339 13 6 0 -2.530742 -0.164021 0.061663 14 6 0 -3.343832 -0.140588 -1.070375 15 6 0 -4.723865 -0.017484 -0.916050 16 6 0 -5.296788 0.082732 0.344585 17 6 0 -4.473302 0.057938 1.469372 18 6 0 -3.099087 -0.064772 1.333979 19 1 0 -2.922433 -0.215242 -2.060803 20 1 0 -5.349213 -0.000098 -1.798909 21 1 0 -6.368195 0.178603 0.453171 22 1 0 -4.903262 0.135536 2.459157 23 1 0 -2.453341 -0.084275 2.201393 24 8 0 -1.166901 -0.275337 0.022821 25 6 0 -0.526515 -0.414354 -1.245185 26 1 0 -0.713685 0.462289 -1.867329 27 1 0 -0.899307 -1.303313 -1.757032 28 6 0 0.972079 -0.558217 -1.013084 29 1 0 1.416846 -0.699959 -1.997238 30 8 0 1.244096 -1.781495 -0.307417 31 1 0 0.756381 -1.802327 0.526537 32 1 0 2.765638 -2.224113 -0.092864 Lowest vibrational frequency (1/cm): -5.3632 Solvent PCMwater Gibbs free energy, B3LYP/PCMwater geom -1153.0209220 Solvent Air Gibbs free energy, B3LYP/PCMwater geom -1153.2331724 Solvent DCE Gibbs free energy, B3LYP/PCMwater geom -1153.2608566 Solvent DCE Gibbs free energy, Reoptimized geom -1153.2623270 Solvent HMIMPF6PGP Gibbs free energy, B3LYP/PCMwater geom -1153.2550444 Solvent HMIMPF6PGP Gibbs free energy, Reoptimized geom -1153.2558980 Solvent BMIMPF6 Gibbs free energy, B3LYP/PCMwater geom -1153.2545307 Solvent BMIMPF6 Gibbs free energy, Reoptimized geom -1153.2547680 Solvent BMIMPF6GIL Gibbs free energy, B3LYP/PCMwater geom -1153.2565195 Solvent BMIMPF6GIL Gibbs free energy, Reoptimized geom -1153.2550690 Solvent Water Gibbs free energy, B3LYP/PCMwater geom -1153.2484742 Solvent Water Gibbs free energy, Reoptimized geom -1153.2489410 ++++++++++++++++++++++++ Molecule t78a Charge 1 B3LYP/6-31+G(d,p)/PCMWater energy -538.2100720 B3LYP/6-31+G(d,p)/PCMWater coordinates: 1 1 0 -1.274453 1.062920 -0.481678 2 8 0 -1.758616 -0.552498 1.608184 3 1 0 -3.549620 -0.091106 -0.358848 4 1 0 -2.414675 -1.084169 2.083126 5 1 0 -3.623619 -1.824302 0.015261 6 1 0 -2.864912 -1.292285 -1.494639 7 6 0 -3.013443 -1.040207 -0.442124 8 1 0 -1.108498 -1.902473 0.176847 9 6 0 -1.684687 -0.978359 0.276782 10 8 0 -0.844632 0.034367 -0.399163 11 1 0 0.500209 1.061177 1.672352 12 1 0 2.980433 0.993002 1.946169 13 1 0 4.387839 -0.130873 0.233526 14 1 0 3.330604 -1.176064 -1.759943 15 1 0 0.844808 -1.086357 -2.038888 16 6 0 1.129815 0.582638 0.931631 17 6 0 2.519924 0.535501 1.076594 18 6 0 3.309830 -0.097987 0.111781 19 6 0 2.717412 -0.687445 -1.009851 20 6 0 1.329797 -0.644847 -1.175152 21 6 0 0.574637 -0.011497 -0.195812 22 8 0 -1.684453 2.297796 -0.653785 23 1 0 -2.235557 2.445126 -1.439308 24 1 0 -2.141268 2.694666 0.105264 Solvent HMIMPF6PGP reopt geom: 1 1 0 -2.215766 2.612585 0.318355 2 1 0 -2.178583 2.568930 -1.237570 3 8 0 -1.679927 2.338116 -0.440198 4 6 0 0.576563 -0.005883 -0.211895 5 6 0 1.318899 -0.753119 -1.106650 6 6 0 2.697562 -0.800212 -0.931891 7 6 0 3.295600 -0.100869 0.111606 8 6 0 2.518714 0.647510 0.989378 9 6 0 1.136772 0.698223 0.837143 10 1 0 0.832999 -1.276533 -1.917635 11 1 0 3.301486 -1.378104 -1.617571 12 1 0 4.368623 -0.137072 0.239401 13 1 0 2.983700 1.192101 1.799326 14 1 0 0.516841 1.268886 1.512849 15 8 0 -0.837578 0.045760 -0.421687 16 6 0 -1.684399 -0.989701 0.212744 17 1 0 -1.111547 -1.908579 0.092232 18 6 0 -2.997955 -1.028249 -0.519420 19 1 0 -2.842653 -1.273458 -1.568640 20 1 0 -3.617575 -1.805682 -0.072235 21 1 0 -2.398943 -1.187933 2.003426 22 1 0 -3.519869 -0.075495 -0.434396 23 8 0 -1.777550 -0.603475 1.549293 24 1 0 -1.258539 1.058975 -0.397638 Lowest vibrational frequency (1/cm): -199.8802 Solvent BMIMPF6 reopt geom: 1 1 0 -2.262059 2.547396 0.371618 2 1 0 -2.214931 2.551336 -1.185215 3 8 0 -1.708343 2.325050 -0.391299 4 6 0 0.575680 0.005846 -0.220813 5 6 0 1.316937 -0.769134 -1.093305 6 6 0 2.695642 -0.814865 -0.918951 7 6 0 3.297370 -0.085335 0.101621 8 6 0 2.523281 0.692387 0.956053 9 6 0 1.141094 0.740879 0.804510 10 1 0 0.828733 -1.316805 -1.886775 11 1 0 3.296911 -1.416136 -1.586702 12 1 0 4.370400 -0.121155 0.229617 13 1 0 2.990503 1.260950 1.748086 14 1 0 0.523786 1.334330 1.462971 15 8 0 -0.836488 0.052574 -0.426378 16 6 0 -1.668095 -0.997230 0.197599 17 1 0 -1.094952 -1.913035 0.056547 18 6 0 -2.990386 -1.030362 -0.518777 19 1 0 -2.846454 -1.262098 -1.572673 20 1 0 -3.603106 -1.814181 -0.073482 21 1 0 -2.372931 -1.225603 1.989385 22 1 0 -3.512174 -0.079169 -0.416722 23 8 0 -1.749039 -0.637753 1.543752 24 1 0 -1.274504 1.078839 -0.382341 Lowest vibrational frequency (1/cm): -211.0248 Solvent BMIMPF6GIL reopt geom: 1 1 0 -2.213550 2.610111 0.311338 2 1 0 -2.192234 2.547245 -1.244386 3 8 0 -1.680463 2.335516 -0.449578 4 6 0 0.575035 -0.002973 -0.208205 5 6 0 1.317610 -0.748665 -1.104405 6 6 0 2.696690 -0.793861 -0.932278 7 6 0 3.295817 -0.094175 0.110485 8 6 0 2.519257 0.652626 0.989974 9 6 0 1.136910 0.701382 0.840030 10 1 0 0.830950 -1.272775 -1.914508 11 1 0 3.300125 -1.370600 -1.619436 12 1 0 4.369177 -0.128872 0.236269 13 1 0 2.984791 1.197568 1.799431 14 1 0 0.517533 1.271216 1.517008 15 8 0 -0.838219 0.047947 -0.415257 16 6 0 -1.681766 -0.992156 0.213135 17 1 0 -1.108352 -1.909957 0.087203 18 6 0 -2.996233 -1.029662 -0.517739 19 1 0 -2.841238 -1.270622 -1.568023 20 1 0 -3.613875 -1.809775 -0.072565 21 1 0 -2.393378 -1.206674 2.002579 22 1 0 -3.519419 -0.077926 -0.428944 23 8 0 -1.775086 -0.615307 1.552922 24 1 0 -1.263207 1.067116 -0.396726 Lowest vibrational frequency (1/cm): -194.1545 Solvent PCMwater Gibbs free energy, B3LYP/PCMwater geom -538.0492520 Solvent Air Gibbs free energy, B3LYP/PCMwater geom -538.1315658 Solvent DCE Gibbs free energy, B3LYP/PCMwater geom -538.2188430 Solvent HMIMPF6PGP Gibbs free energy, B3LYP/PCMwater geom -538.2184477 Solvent HMIMPF6PGP Gibbs free energy, Reoptimized geom -538.2200760 Solvent BMIMPF6 Gibbs free energy, B3LYP/PCMwater geom -538.2211429 Solvent BMIMPF6 Gibbs free energy, Reoptimized geom -538.2235290 Solvent BMIMPF6GIL Gibbs free energy, B3LYP/PCMwater geom -538.2216318 Solvent BMIMPF6GIL Gibbs free energy, Reoptimized geom -538.2234500 Solvent Water Gibbs free energy, B3LYP/PCMwater geom -538.2285979 ++++++++++++++++++++++++ Molecule H2O-D Charge 0 B3LYP/6-31+G(d,p)/PCMWater energy -76.4179823 B3LYP/6-31+G(d,p)/PCMWater coordinates: 1 8 0 0.000000 0.000000 0.117004 2 1 0 0.000000 0.763627 -0.468014 3 1 0 0.000000 -0.763627 -0.468014 Solvent HMIMPF6PGP reopt geom: 1 1 0 0.000000 -0.759774 -0.468354 2 1 0 0.000000 0.759774 -0.468354 3 8 0 0.000000 0.000000 0.117684 Lowest vibrational frequency (1/cm): -117.0872 Solvent PCMwater Gibbs free energy, B3LYP/PCMwater geom -76.4139890 Solvent Air Gibbs free energy, B3LYP/PCMwater geom -76.4605180 Solvent DCE Gibbs free energy, B3LYP/PCMwater geom -76.4675750 Solvent HMIMPF6PGP Gibbs free energy, B3LYP/PCMwater geom -76.4684503 Solvent HMIMPF6PGP Gibbs free energy, Reoptimized geom -76.4426000 Solvent BMIMPF6 Gibbs free energy, B3LYP/PCMwater geom -76.4688396 Solvent BMIMPF6GIL Gibbs free energy, B3LYP/PCMwater geom -76.4689492 Solvent Water Gibbs free energy, B3LYP/PCMwater geom -76.4720506 ++++++++++++++++++++++++ Molecule MIM Charge 0 B3LYP/6-31+G(d,p)/PCMWater energy -265.5588048 B3LYP/6-31+G(d,p)/PCMWater coordinates: 1 1 0 0.216080 -2.089385 -0.000104 2 6 0 -0.191482 -1.087701 -0.000054 3 7 0 -1.478074 -0.771878 -0.000065 4 7 0 0.608145 0.015464 -0.000033 5 6 0 -1.507786 0.608289 -0.000024 6 6 0 -0.227721 1.113248 0.000076 7 6 0 2.067794 0.034223 0.000070 8 1 0 -2.439212 1.157386 -0.000037 9 1 0 0.155674 2.122524 0.000150 10 1 0 2.439989 0.545335 -0.891065 11 1 0 2.439902 0.544288 0.891846 12 1 0 2.432252 -0.993610 -0.000522 Solvent Air reopt geom: 1 1 0 2.424252 -0.987914 0.000090 2 1 0 2.439353 0.541322 0.887370 3 1 0 2.439421 0.541336 -0.887173 4 1 0 0.151123 2.117201 0.000420 5 1 0 -2.428401 1.148107 0.000079 6 6 0 2.058675 0.035967 0.000081 7 6 0 -0.227236 1.110478 0.000197 8 6 0 -1.499053 0.604481 0.000023 9 7 0 0.609215 0.017869 0.000035 10 7 0 -1.467452 -0.766814 -0.000245 11 6 0 -0.194418 -1.082281 -0.000233 12 1 0 0.210083 -2.081569 -0.000405 Lowest vibrational frequency (1/cm): -3.6136 Solvent DCE reopt geom: 1 1 0 2.425302 -0.987566 0.048201 2 1 0 2.429664 0.584054 0.863171 3 1 0 2.430554 0.502938 -0.910433 4 1 0 0.158236 2.112019 0.025158 5 1 0 -2.428248 1.155673 0.007154 6 6 0 2.058994 0.034275 -0.000279 7 6 0 -0.225919 1.107116 0.012006 8 6 0 -1.500392 0.608200 0.002307 9 7 0 0.604988 0.013201 0.002723 10 7 0 -1.468634 -0.766418 -0.013567 11 6 0 -0.189709 -1.084603 -0.013648 12 1 0 0.220725 -2.080705 -0.022555 Lowest vibrational frequency (1/cm): -46.2529 Solvent HMIMPF6PGP reopt geom: 1 1 0 2.425650 -0.988547 -0.000002 2 1 0 2.430390 0.544030 0.887760 3 1 0 2.430462 0.544198 -0.887451 4 1 0 0.157365 2.112455 0.000378 5 1 0 -2.427546 1.155681 0.000049 6 6 0 2.059094 0.034290 0.000091 7 6 0 -0.225921 1.107174 0.000176 8 6 0 -1.499911 0.607983 0.000010 9 7 0 0.605348 0.013302 0.000031 10 7 0 -1.468697 -0.766754 -0.000231 11 6 0 -0.189674 -1.084381 -0.000209 12 1 0 0.219001 -2.081248 -0.000362 Lowest vibrational frequency (1/cm): -68.5842 Solvent BMIMPF6 reopt geom: 1 1 0 2.425277 -0.988853 0.001206 2 1 0 2.430080 0.545084 0.887105 3 1 0 2.430169 0.543226 -0.888010 4 1 0 0.157502 2.112377 0.000990 5 1 0 -2.427422 1.156083 0.000249 6 6 0 2.059225 0.034107 0.000069 7 6 0 -0.225928 1.107162 0.000471 8 6 0 -1.499925 0.608161 0.000079 9 7 0 0.605254 0.013264 0.000092 10 7 0 -1.468759 -0.766875 -0.000554 11 6 0 -0.189315 -1.084357 -0.000544 12 1 0 0.219403 -2.081196 -0.000914 Lowest vibrational frequency (1/cm): -62.9404 Solvent BMIMPF6GIL reopt geom: 1 1 0 2.425381 -0.988740 0.000068 2 1 0 2.429988 0.544196 0.887707 3 1 0 2.430061 0.544247 -0.887468 4 1 0 0.157664 2.112259 0.000414 5 1 0 -2.427550 1.156032 0.000060 6 6 0 2.059135 0.034165 0.000090 7 6 0 -0.225909 1.107079 0.000193 8 6 0 -1.499989 0.608161 0.000014 9 7 0 0.605161 0.013177 0.000034 10 7 0 -1.468714 -0.766801 -0.000250 11 6 0 -0.189382 -1.084458 -0.000229 12 1 0 0.219716 -2.081135 -0.000395 Lowest vibrational frequency (1/cm): -62.9334 Solvent Water reopt geom: 1 1 0 2.424143 -0.990315 -0.000078 2 1 0 2.431237 0.543818 0.886983 3 1 0 2.431284 0.544105 -0.886633 4 1 0 0.153747 2.113364 0.000343 5 1 0 -2.425722 1.156780 0.000047 6 6 0 2.061337 0.033276 0.000083 7 6 0 -0.227594 1.107651 0.000162 8 6 0 -1.499389 0.608242 0.000013 9 7 0 0.605768 0.014059 0.000036 10 7 0 -1.470119 -0.769546 -0.000207 11 6 0 -0.187347 -1.082816 -0.000184 12 1 0 0.218217 -2.080436 -0.000327 Lowest vibrational frequency (1/cm): -49.8642 Solvent PCMwater Gibbs free energy, B3LYP/PCMwater geom -265.4886060 Solvent Air Gibbs free energy, B3LYP/PCMwater geom -265.5525282 Solvent Air Gibbs free energy, Reoptimized geom -265.5533870 Solvent DCE Gibbs free energy, B3LYP/PCMwater geom -265.5698348 Solvent DCE Gibbs free energy, Reoptimized geom -265.5705070 Solvent HMIMPF6PGP Gibbs free energy, B3LYP/PCMwater geom -265.5661918 Solvent HMIMPF6PGP Gibbs free energy, Reoptimized geom -265.5672560 Solvent BMIMPF6 Gibbs free energy, B3LYP/PCMwater geom -265.5659672 Solvent BMIMPF6 Gibbs free energy, Reoptimized geom -265.5668440 Solvent BMIMPF6GIL Gibbs free energy, B3LYP/PCMwater geom -265.5670426 Solvent BMIMPF6GIL Gibbs free energy, Reoptimized geom -265.5668350 Solvent Water Gibbs free energy, B3LYP/PCMwater geom -265.5647733 Solvent Water Gibbs free energy, Reoptimized geom -265.5645950 ++++++++++++++++++++++++ Molecule 12c Charge 1 B3LYP/6-31+G(d,p)/PCMWater energy -692.8181040 B3LYP/6-31+G(d,p)/PCMWater coordinates: 1 1 0 -2.213593 4.245075 0.670789 2 1 0 -2.576693 4.055273 -0.812672 3 8 0 -2.315902 3.571882 -0.016357 4 1 0 1.373808 2.397772 -0.987135 5 6 0 1.274926 1.756570 -0.095553 6 1 0 -0.933337 2.057199 -0.143243 7 1 0 1.341821 2.478223 0.736478 8 6 0 -0.128231 1.313477 -0.096164 9 8 0 -0.398339 0.078647 -0.034671 10 1 0 -0.748778 -2.407515 -0.249827 11 1 0 -2.931578 -3.634832 -0.224053 12 1 0 -5.054106 -2.361051 0.040211 13 1 0 -5.001382 0.110482 0.279920 14 1 0 -2.854740 1.332670 0.250374 15 6 0 -1.690463 -1.882074 -0.138568 16 6 0 -2.913874 -2.555023 -0.122990 17 6 0 -4.104022 -1.837083 0.024948 18 6 0 -4.076672 -0.443801 0.158761 19 6 0 -2.866115 0.253529 0.143957 20 6 0 -1.706192 -0.498367 -0.010526 21 6 0 2.343804 0.690572 -0.025595 22 6 0 2.789062 0.213380 1.214937 23 6 0 2.900854 0.171013 -1.201840 24 6 0 3.774583 -0.775518 1.277636 25 1 0 2.369443 0.616421 2.132868 26 6 0 3.886763 -0.817839 -1.138967 27 1 0 2.568375 0.541911 -2.167672 28 6 0 4.324559 -1.293621 0.100806 29 1 0 4.114133 -1.136510 2.243787 30 1 0 4.313690 -1.211318 -2.056544 31 1 0 5.092975 -2.059321 0.149890 Solvent Air reopt geom: 1 1 0 5.077659 -2.056597 0.030354 2 1 0 4.215265 -1.188148 -2.120162 3 1 0 4.198111 -1.161355 2.162863 4 6 0 4.310165 -1.295372 0.022519 5 1 0 2.483193 0.559900 -2.142438 6 6 0 3.825492 -0.808679 -1.186019 7 1 0 2.466007 0.586754 2.149397 8 6 0 3.815846 -0.793624 1.220954 9 6 0 2.845606 0.176464 -1.196625 10 6 0 2.835953 0.191523 1.211386 11 6 0 2.343405 0.679180 0.002290 12 6 0 -1.706664 -0.511455 -0.005310 13 6 0 -2.870144 0.239394 -0.017831 14 6 0 -4.071053 -0.458682 -0.017654 15 6 0 -4.086554 -1.851740 -0.005354 16 6 0 -2.895402 -2.567471 0.006910 17 6 0 -1.680511 -1.894056 0.006954 18 1 0 -2.871460 1.319748 -0.027510 19 1 0 -5.000217 0.092809 -0.027296 20 1 0 -5.030981 -2.376852 -0.005449 21 1 0 -2.906129 -3.647693 0.016391 22 1 0 -0.735877 -2.417718 0.016216 23 8 0 -0.402219 0.070819 -0.004078 24 6 0 -0.125134 1.295761 -0.011025 25 1 0 1.355999 2.429663 0.845585 26 1 0 -0.926699 2.037992 -0.018931 27 6 0 1.275220 1.740515 -0.008639 28 1 0 1.362497 2.418479 -0.871128 29 8 0 -2.204057 3.705993 -0.037939 30 1 0 -2.466325 4.222858 -0.806889 31 1 0 -2.476213 4.231815 0.721443 Lowest vibrational frequency (1/cm): -4.1357 Solvent DCE reopt geom: 1 1 0 5.177899 -1.924920 0.421699 2 1 0 4.398734 -1.290132 -1.841441 3 1 0 4.142519 -0.883458 2.416884 4 6 0 4.384888 -1.198462 0.304951 5 1 0 2.595243 0.372857 -2.108250 6 6 0 3.947066 -0.842416 -0.966368 7 1 0 2.341242 0.779894 2.148961 8 6 0 3.803653 -0.613987 1.425519 9 6 0 2.930000 0.093868 -1.117155 10 6 0 2.787306 0.322571 1.274876 11 6 0 2.343329 0.681636 0.002581 12 6 0 -1.692329 -0.589195 -0.008527 13 6 0 -2.655990 -0.000909 0.787574 14 6 0 -3.909239 -0.602846 0.822417 15 6 0 -4.157979 -1.755557 0.084709 16 6 0 -3.151992 -2.325481 -0.690190 17 6 0 -1.890032 -1.745856 -0.736673 18 1 0 -2.440450 0.879304 1.376505 19 1 0 -4.685036 -0.171685 1.439407 20 1 0 -5.134677 -2.217374 0.122632 21 1 0 -3.343611 -3.226038 -1.256496 22 1 0 -1.088131 -2.170073 -1.323428 23 8 0 -0.367759 -0.049946 -0.065937 24 6 0 -0.136480 1.185090 -0.153760 25 1 0 1.247095 2.463806 0.621321 26 1 0 -0.969670 1.887802 -0.233003 27 6 0 1.233696 1.686624 -0.156961 28 1 0 1.313102 2.268662 -1.087406 29 8 0 -2.139921 3.678144 -0.422408 30 1 0 -3.065219 3.677888 -0.696476 31 1 0 -1.862478 4.600411 -0.482572 Lowest vibrational frequency (1/cm): 0.0004 Solvent HMIMPF6PGP reopt geom: 1 1 0 5.201093 -1.915968 0.382918 2 1 0 4.416367 -1.242114 -1.867045 3 1 0 4.165927 -0.914964 2.397994 4 6 0 4.405414 -1.190278 0.280632 5 1 0 2.607676 0.419873 -2.099804 6 6 0 3.964620 -0.812346 -0.983100 7 1 0 2.359401 0.747494 2.164247 8 6 0 3.824238 -0.628320 1.412463 9 6 0 2.944648 0.123370 -1.114559 10 6 0 2.804966 0.307757 1.280978 11 6 0 2.358179 0.688941 0.016406 12 6 0 -1.682366 -0.575251 0.022759 13 6 0 -2.640951 0.010454 0.826943 14 6 0 -3.898087 -0.583554 0.856902 15 6 0 -4.155964 -1.725083 0.105306 16 6 0 -3.155130 -2.292616 -0.677770 17 6 0 -1.889467 -1.721192 -0.719097 18 1 0 -2.417312 0.880864 1.427390 19 1 0 -4.670045 -0.155258 1.480654 20 1 0 -5.135764 -2.180534 0.139020 21 1 0 -3.354068 -3.184664 -1.254876 22 1 0 -1.090064 -2.142393 -1.311365 23 8 0 -0.355984 -0.042686 -0.031710 24 6 0 -0.123197 1.191266 -0.123704 25 1 0 1.261465 2.460564 0.663199 26 1 0 -0.957078 1.891947 -0.213836 27 6 0 1.246759 1.693770 -0.125610 28 1 0 1.322402 2.288197 -1.048044 29 8 0 -2.235801 3.567595 -0.537185 30 1 0 -3.157358 3.505345 -0.813919 31 1 0 -2.009739 4.500007 -0.633201 Lowest vibrational frequency (1/cm): 0.0007 Solvent BMIMPF6 reopt geom: 1 1 0 5.192982 -1.944736 0.388624 2 1 0 4.404397 -1.265426 -1.858635 3 1 0 4.172031 -0.936667 2.407429 4 6 0 4.401962 -1.213547 0.289229 5 1 0 2.606369 0.409412 -2.084323 6 6 0 3.959079 -0.832481 -0.972958 7 1 0 2.375660 0.738493 2.180094 8 6 0 3.828729 -0.647559 1.423166 9 6 0 2.945240 0.110426 -1.100530 10 6 0 2.815338 0.295639 1.295502 11 6 0 2.366724 0.680102 0.032578 12 6 0 -1.681002 -0.557272 0.009801 13 6 0 -2.637515 0.027311 0.817328 14 6 0 -3.899022 -0.557818 0.838671 15 6 0 -4.163330 -1.690189 0.075475 16 6 0 -3.164725 -2.257030 -0.711028 17 6 0 -1.894914 -1.694175 -0.744033 18 1 0 -2.408413 0.890631 1.425880 19 1 0 -4.669381 -0.129859 1.464637 20 1 0 -5.146462 -2.138890 0.102513 21 1 0 -3.368722 -3.141845 -1.297417 22 1 0 -1.097090 -2.114924 -1.338789 23 8 0 -0.350928 -0.034235 -0.034140 24 6 0 -0.110316 1.199078 -0.115897 25 1 0 1.276917 2.451512 0.690880 26 1 0 -0.939828 1.905499 -0.206100 27 6 0 1.262350 1.692981 -0.105795 28 1 0 1.346697 2.295384 -1.022168 29 8 0 -2.249126 3.535697 -0.505795 30 1 0 -3.176707 3.435834 -0.749450 31 1 0 -2.042211 4.458877 -0.691765 Lowest vibrational frequency (1/cm): -0.0007 Solvent BMIMPF6GIL reopt geom: 1 1 0 5.196548 -1.934162 0.388474 2 1 0 4.411351 -1.248877 -1.858156 3 1 0 4.165373 -0.938957 2.408677 4 6 0 4.402648 -1.205941 0.289898 5 1 0 2.606306 0.418632 -2.082160 6 6 0 3.961592 -0.821580 -0.971939 7 1 0 2.362294 0.728967 2.183156 8 6 0 3.823715 -0.647220 1.424576 9 6 0 2.943744 0.117192 -1.098595 10 6 0 2.806482 0.291951 1.297861 11 6 0 2.359448 0.679558 0.035261 12 6 0 -1.685753 -0.572572 0.010334 13 6 0 -2.643979 0.008659 0.818103 14 6 0 -3.904187 -0.579414 0.837413 15 6 0 -4.165212 -1.711305 0.072344 16 6 0 -3.164560 -2.274955 -0.713898 17 6 0 -1.896011 -1.709153 -0.744956 18 1 0 -2.417463 0.871484 1.428405 19 1 0 -4.676139 -0.154009 1.463195 20 1 0 -5.147456 -2.162139 0.097581 21 1 0 -3.365993 -3.159434 -1.301747 22 1 0 -1.096947 -2.127258 -1.339928 23 8 0 -0.357075 -0.045285 -0.033315 24 6 0 -0.120071 1.188850 -0.112533 25 1 0 1.262011 2.445757 0.695823 26 1 0 -0.951099 1.893001 -0.200716 27 6 0 1.250655 1.687987 -0.101767 28 1 0 1.332287 2.292231 -1.017250 29 8 0 -2.218115 3.587623 -0.529204 30 1 0 -3.139517 3.534360 -0.808555 31 1 0 -1.980098 4.516234 -0.633398 Lowest vibrational frequency (1/cm): -0.0002 Solvent PCMwater Gibbs free energy, B3LYP/PCMwater geom -692.6107370 Solvent Air Gibbs free energy, B3LYP/PCMwater geom -692.7338961 Solvent Air Gibbs free energy, Reoptimized geom -692.7372920 Solvent DCE Gibbs free energy, B3LYP/PCMwater geom -692.8185457 Solvent DCE Gibbs free energy, Reoptimized geom -692.8220890 Solvent HMIMPF6PGP Gibbs free energy, B3LYP/PCMwater geom -692.8132221 Solvent HMIMPF6PGP Gibbs free energy, Reoptimized geom -692.8166480 Solvent BMIMPF6 Gibbs free energy, B3LYP/PCMwater geom -692.8146098 Solvent BMIMPF6 Gibbs free energy, Reoptimized geom -692.8192440 Solvent BMIMPF6GIL Gibbs free energy, B3LYP/PCMwater geom -692.8163922 Solvent BMIMPF6GIL Gibbs free energy, Reoptimized geom -692.8196630 Solvent Water Gibbs free energy, B3LYP/PCMwater geom -692.8144581 ++++++++++++++++++++++++ Molecule 2a Charge 1 B3LYP/6-31+G(d,p)/PCMWater energy -538.1870476 B3LYP/6-31+G(d,p)/PCMWater coordinates: 1 1 0 1.258928 3.366171 -1.152452 2 1 0 2.753574 3.046319 -1.288599 3 8 0 1.971699 2.846741 -0.755790 4 1 0 3.508490 -1.814165 -1.050943 5 1 0 1.934579 -1.444253 -1.033093 6 8 0 2.845359 -1.146224 -0.786342 7 1 0 3.714477 -0.235240 0.876694 8 1 0 2.860956 -1.794978 1.212027 9 6 0 2.827454 -0.836819 0.695149 10 1 0 1.567839 0.895372 0.407272 11 1 0 1.365144 0.037777 1.974465 12 6 0 1.534500 -0.082997 0.898872 13 8 0 0.540431 -0.921506 0.294388 14 1 0 -1.249094 -2.193608 -0.995784 15 1 0 -3.629734 -1.527408 -1.285731 16 1 0 -4.465640 0.591269 -0.267793 17 1 0 -2.902374 2.021994 1.038900 18 1 0 -0.547847 1.363654 1.333832 19 6 0 -1.626634 -1.274900 -0.558108 20 6 0 -2.958355 -0.893244 -0.714514 21 6 0 -3.428606 0.296303 -0.142900 22 6 0 -2.551392 1.098066 0.589033 23 6 0 -1.210225 0.728625 0.757555 24 6 0 -0.758277 -0.459202 0.177105 Solvent DCE reopt geom: 1 6 0 -0.792900 -0.497410 0.157260 2 6 0 -1.206126 0.736506 0.649070 3 6 0 -2.542174 1.108396 0.506589 4 6 0 -3.454787 0.266733 -0.114381 5 6 0 -3.024936 -0.967031 -0.599570 6 6 0 -1.699582 -1.352846 -0.466726 7 1 0 -0.514086 1.405540 1.138105 8 1 0 -2.862336 2.068271 0.889707 9 1 0 -4.488969 0.564245 -0.219466 10 1 0 -3.725274 -1.634344 -1.084005 11 1 0 -1.356717 -2.309447 -0.837204 12 8 0 0.498026 -0.961562 0.257059 13 6 0 1.503998 -0.105514 0.795199 14 1 0 1.339999 0.101577 1.855353 15 1 0 1.554655 0.835195 0.244154 16 6 0 2.784322 -0.874443 0.667471 17 1 0 2.789536 -1.811682 1.214014 18 1 0 3.664388 -0.274886 0.868184 19 8 0 2.885444 -1.238708 -0.803370 20 1 0 2.022476 -1.607485 -1.102033 21 1 0 3.599447 -1.883930 -0.990643 22 8 0 2.127741 3.013170 -0.761591 23 1 0 2.888651 3.564181 -0.981263 24 1 0 1.364455 3.523221 -1.058672 Lowest vibrational frequency (1/cm): -0.0008 Solvent HMIMPF6PGP reopt geom: 1 6 0 -0.782199 -0.491782 0.154846 2 6 0 -1.171002 0.746115 0.658514 3 6 0 -2.498218 1.148539 0.518039 4 6 0 -3.428359 0.333839 -0.112434 5 6 0 -3.024467 -0.903712 -0.609890 6 6 0 -1.708243 -1.319514 -0.479423 7 1 0 -0.465663 1.396039 1.154192 8 1 0 -2.797890 2.111163 0.910746 9 1 0 -4.455585 0.655110 -0.215393 10 1 0 -3.738599 -1.550609 -1.101897 11 1 0 -1.385993 -2.279379 -0.859920 12 8 0 0.496214 -0.985653 0.248828 13 6 0 1.513278 -0.163488 0.812228 14 1 0 1.334424 0.032964 1.872499 15 1 0 1.591778 0.784579 0.277613 16 6 0 2.784095 -0.946530 0.702524 17 1 0 2.744010 -1.912950 1.194028 18 1 0 3.655377 -0.372860 0.996720 19 8 0 2.988662 -1.224246 -0.770741 20 1 0 2.192403 -1.651023 -1.152820 21 1 0 3.766795 -1.791104 -0.941143 22 8 0 1.999851 3.014129 -0.826821 23 1 0 2.569507 3.783319 -0.942757 24 1 0 1.175076 3.254800 -1.264296 Lowest vibrational frequency (1/cm): -25.0643 Solvent BMIMPF6 reopt geom: 1 6 0 -0.797250 -0.485710 0.147617 2 6 0 -1.190062 0.742219 0.673202 3 6 0 -2.520718 1.138805 0.549229 4 6 0 -3.451238 0.328799 -0.086963 5 6 0 -3.043620 -0.898114 -0.607684 6 6 0 -1.724089 -1.307939 -0.493716 7 1 0 -0.484639 1.388395 1.173489 8 1 0 -2.822874 2.093389 0.959334 9 1 0 -4.481158 0.645417 -0.176661 10 1 0 -3.757587 -1.541348 -1.104782 11 1 0 -1.398650 -2.259447 -0.892074 12 8 0 0.482333 -0.974726 0.224269 13 6 0 1.495464 -0.165984 0.813540 14 1 0 1.300679 0.014088 1.874052 15 1 0 1.583443 0.790501 0.295200 16 6 0 2.768511 -0.945534 0.716215 17 1 0 2.709799 -1.931679 1.165005 18 1 0 3.625014 -0.384581 1.071774 19 8 0 3.042987 -1.160394 -0.754796 20 1 0 2.288953 -1.609480 -1.190085 21 1 0 3.851128 -1.688526 -0.906800 22 8 0 2.017790 2.954911 -0.883230 23 1 0 2.667988 3.637008 -1.087246 24 1 0 1.193048 3.287679 -1.255644 Lowest vibrational frequency (1/cm): -29.9932 Solvent BMIMPF6GIL reopt geom: 1 6 0 -0.786712 -0.485843 0.150113 2 6 0 -1.176130 0.744200 0.673063 3 6 0 -2.504326 1.146959 0.542450 4 6 0 -3.435549 0.340657 -0.097420 5 6 0 -3.031294 -0.888755 -0.614858 6 6 0 -1.714175 -1.304696 -0.494446 7 1 0 -0.470196 1.387430 1.176499 8 1 0 -2.803904 2.103340 0.950321 9 1 0 -4.463566 0.662021 -0.192371 10 1 0 -3.745956 -1.529125 -1.114712 11 1 0 -1.391639 -2.258163 -0.890514 12 8 0 0.490810 -0.980110 0.233165 13 6 0 1.507460 -0.171345 0.815842 14 1 0 1.318835 0.012840 1.876746 15 1 0 1.595242 0.783565 0.294819 16 6 0 2.777147 -0.956392 0.713597 17 1 0 2.724473 -1.933036 1.183480 18 1 0 3.642303 -0.391173 1.040258 19 8 0 3.019569 -1.204077 -0.759397 20 1 0 2.251597 -1.658893 -1.165240 21 1 0 3.822659 -1.739079 -0.918491 22 8 0 2.010039 2.998371 -0.872421 23 1 0 2.548056 3.787259 -1.006389 24 1 0 1.170506 3.201791 -1.300852 Lowest vibrational frequency (1/cm): -80.5759 Solvent Water reopt geom: 1 6 0 -0.534404 -0.315245 0.139356 2 6 0 -0.838891 0.796444 0.923233 3 6 0 -2.084637 1.408410 0.780808 4 6 0 -3.017407 0.927071 -0.127297 5 6 0 -2.699478 -0.185659 -0.904862 6 6 0 -1.466724 -0.806309 -0.776412 7 1 0 -0.132303 1.187593 1.638853 8 1 0 -2.315911 2.270324 1.392219 9 1 0 -3.979507 1.409198 -0.230357 10 1 0 -3.416036 -0.572805 -1.616890 11 1 0 -1.211790 -1.669205 -1.376386 12 8 0 0.656151 -0.995266 0.202627 13 6 0 1.672197 -0.507584 1.074164 14 1 0 1.351228 -0.558879 2.117494 15 1 0 1.926715 0.525496 0.832899 16 6 0 2.869145 -1.394274 0.940116 17 1 0 2.636425 -2.450472 1.026926 18 1 0 3.654326 -1.100479 1.626525 19 8 0 3.481586 -1.193462 -0.418820 20 1 0 2.924220 -1.552997 -1.135689 21 1 0 4.357543 -1.618218 -0.478222 22 8 0 0.222447 2.785756 -1.817703 23 1 0 -0.477490 3.044065 -2.427632 24 1 0 -0.222151 2.234243 -1.161705 Lowest vibrational frequency (1/cm): -21.2295 Solvent PCMwater Gibbs free energy, B3LYP/PCMwater geom -538.0303980 Solvent Air Gibbs free energy, B3LYP/PCMwater geom -538.1016434 Solvent DCE Gibbs free energy, B3LYP/PCMwater geom -538.2014831 Solvent DCE Gibbs free energy, Reoptimized geom -538.2001470 Solvent HMIMPF6PGP Gibbs free energy, B3LYP/PCMwater geom -538.2024770 Solvent HMIMPF6PGP Gibbs free energy, Reoptimized geom -538.2023170 Solvent BMIMPF6 Gibbs free energy, B3LYP/PCMwater geom -538.2059494 Solvent BMIMPF6 Gibbs free energy, Reoptimized geom -538.2038690 Solvent BMIMPF6GIL Gibbs free energy, B3LYP/PCMwater geom -538.2062169 Solvent BMIMPF6GIL Gibbs free energy, Reoptimized geom -538.2061300 Solvent Water Gibbs free energy, B3LYP/PCMwater geom -538.2157914 Solvent Water Gibbs free energy, Reoptimized geom -538.2171490 ++++++++++++++++++++++++ Molecule t23b Charge 1 B3LYP/6-31+G(d,p)/PCMWater energy -231.8755282 B3LYP/6-31+G(d,p)/PCMWater coordinates: 1 1 0 1.866194 -1.619713 0.663307 2 1 0 1.657895 -0.203444 0.027891 3 8 0 1.490110 -1.158706 -0.101623 4 1 0 0.881388 2.017787 -0.780129 5 1 0 0.860256 2.067622 0.764211 6 8 0 0.745641 1.470306 0.008792 7 1 0 -1.575463 1.020739 -0.913412 8 1 0 -1.565015 1.013672 0.934234 9 6 0 -1.474351 0.455639 0.007752 10 1 0 -0.125198 -1.017190 -0.013498 11 1 0 -1.587399 -1.443387 -0.924299 12 6 0 -1.313329 -0.935397 0.001656 13 1 0 -1.572581 -1.450336 0.927891 Solvent Air reopt geom: 1 1 0 -1.533875 -1.398170 0.986076 2 6 0 -1.291392 -0.901098 0.050706 3 1 0 -1.500672 -1.462929 -0.857179 4 1 0 -0.098729 -0.894958 0.046638 5 6 0 -1.532387 0.468185 -0.006203 6 1 0 -1.700656 1.053685 0.887429 7 1 0 -1.626778 0.990998 -0.948523 8 8 0 0.594374 1.625857 0.107023 9 1 0 0.602131 2.468128 0.578688 10 1 0 1.011320 1.805488 -0.745042 11 8 0 1.501946 -1.084216 -0.066326 12 1 0 1.964188 -0.494281 0.541656 13 1 0 1.898678 -1.959098 0.027831 Lowest vibrational frequency (1/cm): -181.9716 Solvent DCE reopt geom: 1 1 0 -1.598340 -1.434164 0.941287 2 6 0 -1.335868 -0.934367 0.012172 3 1 0 -1.598552 -1.452696 -0.907457 4 1 0 -0.162321 -1.002769 -0.000156 5 6 0 -1.492032 0.450267 -0.004190 6 1 0 -1.593931 1.019283 0.910542 7 1 0 -1.572195 0.997449 -0.934310 8 8 0 0.754781 1.489938 0.021335 9 1 0 0.861069 2.087358 0.775767 10 1 0 0.888999 2.040541 -0.763822 11 8 0 1.521560 -1.171145 -0.113372 12 1 0 1.688437 -0.225730 0.039844 13 1 0 1.926541 -1.646372 0.625133 Lowest vibrational frequency (1/cm): -163.7555 Solvent HMIMPF6PGP reopt geom: 1 1 0 -1.582193 -1.444650 0.930971 2 6 0 -1.326485 -0.933606 0.006244 3 1 0 -1.588083 -1.444739 -0.917260 4 1 0 -0.143078 -1.001506 -0.007489 5 6 0 -1.477045 0.449670 0.005136 6 1 0 -1.570134 1.009367 0.925978 7 1 0 -1.564388 1.007774 -0.917156 8 8 0 0.754083 1.482627 0.017050 9 1 0 0.848013 2.095256 0.759045 10 1 0 0.880929 2.019460 -0.777188 11 8 0 1.503116 -1.162319 -0.110151 12 1 0 1.668004 -0.216504 0.051880 13 1 0 1.885409 -1.643239 0.635713 Lowest vibrational frequency (1/cm): -191.9286 Solvent BMIMPF6 reopt geom: 1 1 0 -1.579579 -1.446517 0.933457 2 6 0 -1.326827 -0.936874 0.007375 3 1 0 -1.587441 -1.450021 -0.915144 4 1 0 -0.139858 -1.004231 -0.009033 5 6 0 -1.472274 0.445625 0.003657 6 1 0 -1.562072 1.007626 0.923107 7 1 0 -1.554742 1.002205 -0.919801 8 8 0 0.761502 1.479261 0.018103 9 1 0 0.858969 2.082743 0.766658 10 1 0 0.881057 2.025411 -0.770399 11 8 0 1.494976 -1.160036 -0.115192 12 1 0 1.645647 -0.208356 0.031648 13 1 0 1.868791 -1.619244 0.648338 Lowest vibrational frequency (1/cm): -205.5816 Solvent BMIMPF6GIL reopt geom: 1 1 0 -1.582045 -1.447451 0.932543 2 6 0 -1.329512 -0.937125 0.006648 3 1 0 -1.590434 -1.449532 -0.916265 4 1 0 -0.145154 -1.001074 -0.008719 5 6 0 -1.477336 0.445848 0.004233 6 1 0 -1.566142 1.006767 0.924747 7 1 0 -1.561730 1.003145 -0.918855 8 8 0 0.763665 1.482999 0.014783 9 1 0 0.856747 2.086586 0.764247 10 1 0 0.883597 2.030479 -0.773184 11 8 0 1.501444 -1.161808 -0.112401 12 1 0 1.658617 -0.212411 0.038976 13 1 0 1.876432 -1.628832 0.646020 Lowest vibrational frequency (1/cm): -200.5260 Solvent Water reopt geom: 1 1 0 -1.563587 -1.486246 0.900176 2 6 0 -1.322496 -0.948133 -0.012251 3 1 0 -1.589584 -1.430510 -0.948395 4 1 0 -0.126180 -1.016378 -0.033482 5 6 0 -1.437812 0.433431 0.030428 6 1 0 -1.490796 0.966955 0.969106 7 1 0 -1.517384 1.021634 -0.873072 8 8 0 0.825837 1.475360 0.020231 9 1 0 0.839287 2.130985 0.728724 10 1 0 0.840906 1.982640 -0.800836 11 8 0 1.487839 -1.158299 -0.112489 12 1 0 1.568474 -0.192518 0.017343 13 1 0 1.773643 -1.561329 0.717291 Lowest vibrational frequency (1/cm): -244.5708 Solvent PCMwater Gibbs free energy, B3LYP/PCMwater geom -231.7966630 Solvent Air Gibbs free energy, B3LYP/PCMwater geom -231.7840852 Solvent Air Gibbs free energy, Reoptimized geom -231.7875800 Solvent DCE Gibbs free energy, B3LYP/PCMwater geom -231.8765884 Solvent DCE Gibbs free energy, Reoptimized geom -231.8777660 Solvent HMIMPF6PGP Gibbs free energy, B3LYP/PCMwater geom -231.8770470 Solvent HMIMPF6PGP Gibbs free energy, Reoptimized geom -231.8774110 Solvent BMIMPF6 Gibbs free energy, B3LYP/PCMwater geom -231.8797570 Solvent BMIMPF6 Gibbs free energy, Reoptimized geom -231.8805210 Solvent BMIMPF6GIL Gibbs free energy, B3LYP/PCMwater geom -231.8801214 Solvent BMIMPF6GIL Gibbs free energy, Reoptimized geom -231.8804930 Solvent Water Gibbs free energy, B3LYP/PCMwater geom -231.8873135 Solvent Water Gibbs free energy, Reoptimized geom -231.8892530 ++++++++++++++++++++++++ Molecule t23e Charge 0 B3LYP/6-31+G(d,p)/PCMWater energy -1187.6757820 B3LYP/6-31+G(d,p)/PCMWater coordinates: 1 6 0 -1.771932 0.928816 0.031535 2 6 0 -3.093718 0.984208 0.484161 3 6 0 -3.728436 2.229322 0.575943 4 6 0 -3.064458 3.402179 0.210768 5 6 0 -1.744986 3.327610 -0.253073 6 6 0 -1.095285 2.096757 -0.341084 7 1 0 -3.638035 0.083412 0.740189 8 1 0 -4.755140 2.270765 0.927628 9 1 0 -3.567253 4.361531 0.281837 10 1 0 -1.215830 4.230644 -0.542785 11 1 0 -0.070589 2.024832 -0.691258 12 8 0 -1.044444 -0.239989 -0.101456 13 6 0 -1.462000 -1.394888 0.552697 14 1 0 -2.416189 -1.992979 -0.167897 15 1 0 -1.973336 -1.236881 1.502753 16 6 0 -0.692329 -2.528956 0.369061 17 1 0 -0.080558 -2.635058 -0.518351 18 1 0 -0.972424 -3.427326 0.902956 19 8 0 1.212933 -2.577729 1.506013 20 1 0 1.016965 -2.229568 2.387735 21 1 0 2.716454 0.971921 1.221561 22 6 0 3.264507 0.333410 0.543576 23 7 0 3.040473 -0.958127 0.338989 24 7 0 4.294625 0.785674 -0.215809 25 6 0 3.972582 -1.356303 -0.597647 26 6 0 4.757368 -0.286185 -0.952356 27 6 0 4.815761 2.150346 -0.251145 28 1 0 4.021646 -2.374787 -0.954791 29 1 0 5.581392 -0.190765 -1.642612 30 1 0 5.870852 2.155769 0.031011 31 1 0 4.705010 2.569060 -1.253842 32 1 0 4.252961 2.760069 0.455920 33 17 0 -3.823166 -2.409821 -1.064860 34 1 0 1.881854 -1.942656 1.089241 Solvent HMIMPF6PGP reopt geom: 1 1 0 1.864322 -1.765121 1.118200 2 17 0 -3.405556 -2.000021 -1.881960 3 1 0 4.056097 2.224457 -1.605404 4 1 0 5.388907 1.289539 -2.306160 5 1 0 5.642508 2.222750 -0.817126 6 1 0 6.411480 -0.432827 -0.146906 7 1 0 4.795198 -2.246959 1.162073 8 6 0 4.929420 1.620161 -1.376235 9 6 0 5.342994 -0.476696 -0.032493 10 6 0 4.525647 -1.363582 0.608722 11 7 0 4.514948 0.473007 -0.582735 12 7 0 3.215525 -0.972659 0.458836 13 6 0 3.248802 0.132729 -0.262310 14 1 0 2.397273 0.712394 -0.575561 15 1 0 0.749907 -1.782680 2.232445 16 8 0 1.087624 -2.291674 1.484675 17 1 0 -0.753297 -3.233575 0.256194 18 1 0 0.240577 -2.031160 -0.732894 19 6 0 -0.505649 -2.209864 0.026200 20 1 0 -2.103807 -1.386192 1.167971 21 1 0 -2.209223 -1.687259 -0.667423 22 6 0 -1.450993 -1.244421 0.310613 23 8 0 -1.076009 0.074929 0.064532 24 1 0 -0.328886 2.487130 0.166974 25 1 0 -1.749027 4.466869 0.605684 26 1 0 -4.181411 4.184044 1.020875 27 1 0 -5.166867 1.910641 0.970021 28 1 0 -3.770047 -0.047803 0.500790 29 6 0 -1.389912 2.376693 0.344713 30 6 0 -2.192811 3.480139 0.592595 31 6 0 -3.557033 3.322881 0.826411 32 6 0 -4.106962 2.047854 0.801071 33 6 0 -3.315929 0.929775 0.546956 34 6 0 -1.952536 1.100807 0.325264 Lowest vibrational frequency (1/cm): -662.0991 Solvent PCMwater Gibbs free energy, B3LYP/PCMwater geom -1187.4611160 Solvent Air Gibbs free energy, B3LYP/PCMwater geom -1187.6701149 Solvent DCE Gibbs free energy, B3LYP/PCMwater geom -1187.7164870 Solvent HMIMPF6PGP Gibbs free energy, B3LYP/PCMwater geom -1187.7087081 Solvent HMIMPF6PGP Gibbs free energy, Reoptimized geom -1187.7055090 Solvent BMIMPF6 Gibbs free energy, B3LYP/PCMwater geom -1187.7083779 Solvent BMIMPF6GIL Gibbs free energy, B3LYP/PCMwater geom -1187.7109785 Solvent Water Gibbs free energy, B3LYP/PCMwater geom -1187.7028974 ++++++++++++++++++++++++ Molecule 6ap Charge 1 B3LYP/6-31+G(d,p)/PCMWater energy -538.2169450 B3LYP/6-31+G(d,p)/PCMWater coordinates: 1 1 0 -4.040908 2.382899 0.326289 2 1 0 -2.856911 3.085371 -0.419464 3 8 0 -3.098935 2.607307 0.389723 4 6 0 0.952441 1.217743 -0.539028 5 6 0 1.432480 2.145132 -1.467899 6 6 0 2.684555 2.727607 -1.273083 7 6 0 3.456150 2.390690 -0.154491 8 6 0 2.962988 1.463335 0.764159 9 6 0 1.707959 0.867483 0.581613 10 1 0 0.821337 2.395865 -2.328674 11 1 0 3.055363 3.447190 -1.996550 12 1 0 4.429263 2.846415 -0.002506 13 1 0 3.550713 1.190440 1.635178 14 1 0 1.366492 0.140052 1.308891 15 8 0 -0.302763 0.686966 -0.848970 16 6 0 -0.998054 -0.095426 0.048767 17 1 0 -0.363003 -0.757921 0.636477 18 6 0 -2.112193 -0.823220 -0.659027 19 1 0 -1.668148 -1.528606 -1.364947 20 1 0 -2.716986 -1.376395 0.061451 21 1 0 -1.013950 1.121241 1.756707 22 1 0 -2.743286 -0.124356 -1.213902 23 8 0 -1.645472 0.783452 1.096782 24 1 0 -2.294428 1.601370 0.727069 Solvent Air reopt geom: 1 1 0 -2.279123 1.452206 0.799481 2 8 0 -1.545536 0.815216 1.117311 3 1 0 -2.707844 -0.031911 -1.270221 4 1 0 -0.840635 1.335382 1.535012 5 1 0 -2.687092 -1.286803 0.000608 6 1 0 -1.720182 -1.482945 -1.464382 7 6 0 -2.094216 -0.758016 -0.741406 8 1 0 -0.294324 -0.756211 0.505316 9 6 0 -0.911241 -0.103410 -0.105888 10 8 0 -0.252911 0.707100 -0.928562 11 1 0 1.231029 0.337665 1.382973 12 1 0 3.403222 1.371063 1.783484 13 1 0 4.463323 2.794851 0.061401 14 1 0 3.300015 3.191873 -2.090496 15 1 0 1.074921 2.171745 -2.504111 16 6 0 1.649715 0.980593 0.620542 17 6 0 2.899619 1.557086 0.845436 18 6 0 3.494507 2.353373 -0.121694 19 6 0 2.840323 2.577181 -1.329615 20 6 0 1.595573 2.013322 -1.570693 21 6 0 1.018102 1.219843 -0.592281 22 8 0 -3.450721 2.349313 0.368613 23 1 0 -3.360805 3.173118 -0.122888 24 1 0 -4.261013 2.413002 0.886624 Lowest vibrational frequency (1/cm): -1.1264 Solvent DCE reopt geom: 1 1 0 -2.231788 1.518322 0.779924 2 8 0 -1.654823 0.691037 1.123769 3 1 0 -2.765631 -0.148964 -1.196136 4 1 0 -1.011976 0.996675 1.790595 5 1 0 -2.649951 -1.463650 0.001092 6 1 0 -1.647608 -1.496526 -1.456720 7 6 0 -2.093010 -0.849461 -0.702645 8 1 0 -0.327487 -0.790276 0.561073 9 6 0 -0.986875 -0.127930 0.006351 10 8 0 -0.340403 0.724982 -0.841388 11 1 0 1.260229 0.279314 1.371491 12 1 0 3.446421 1.309706 1.689532 13 1 0 4.385243 2.848081 -0.009927 14 1 0 3.077259 3.349615 -2.059236 15 1 0 0.849560 2.314097 -2.390576 16 6 0 1.633330 0.953045 0.614007 17 6 0 2.886323 1.537893 0.792779 18 6 0 3.413058 2.399337 -0.159424 19 6 0 2.678329 2.680885 -1.308553 20 6 0 1.430239 2.107046 -1.502264 21 6 0 0.917196 1.244464 -0.539808 22 8 0 -3.013806 2.651656 0.458809 23 1 0 -2.725178 3.170979 -0.307140 24 1 0 -3.963948 2.494308 0.348958 Lowest vibrational frequency (1/cm): -28.8127 Solvent HMIMPF6PGP reopt geom: 1 1 0 -2.312440 1.517386 0.803863 2 8 0 -1.677872 0.715347 1.151075 3 1 0 -2.773795 -0.071830 -1.162756 4 1 0 -1.045982 1.051206 1.810756 5 1 0 -2.623742 -1.435803 -0.028541 6 1 0 -1.622416 -1.377973 -1.487771 7 6 0 -2.082137 -0.778145 -0.704513 8 1 0 -0.324472 -0.725444 0.569641 9 6 0 -0.995282 -0.057155 0.037319 10 8 0 -0.348502 0.821662 -0.795342 11 1 0 1.256897 0.343354 1.403657 12 1 0 3.495231 1.272950 1.675211 13 1 0 4.479146 2.741494 -0.060068 14 1 0 3.165256 3.271160 -2.098819 15 1 0 0.890995 2.331079 -2.385481 16 6 0 1.653816 0.982280 0.628843 17 6 0 2.933952 1.512128 0.781999 18 6 0 3.485701 2.335197 -0.189600 19 6 0 2.747509 2.632549 -1.332294 20 6 0 1.472717 2.112113 -1.500660 21 6 0 0.933246 1.287445 -0.518893 22 8 0 -3.145610 2.564058 0.450531 23 1 0 -2.913676 3.015775 -0.373528 24 1 0 -4.083839 2.333802 0.389937 Lowest vibrational frequency (1/cm): -13.1121 Solvent BMIMPF6 reopt geom: 1 1 0 -2.348142 1.487561 0.832695 2 8 0 -1.705588 0.665781 1.144602 3 1 0 -2.744084 -0.071545 -1.219366 4 1 0 -1.093822 0.969045 1.836921 5 1 0 -2.598763 -1.451916 -0.104278 6 1 0 -1.565994 -1.354835 -1.538880 7 6 0 -2.052411 -0.774768 -0.756876 8 1 0 -0.307352 -0.712562 0.535810 9 6 0 -0.995005 -0.047214 0.021665 10 8 0 -0.361208 0.871627 -0.783765 11 1 0 1.200495 0.476307 1.459851 12 1 0 3.458554 1.371218 1.713436 13 1 0 4.497134 2.722693 -0.084111 14 1 0 3.223082 3.167917 -2.167885 15 1 0 0.933130 2.259548 -2.436853 16 6 0 1.625907 1.061058 0.656878 17 6 0 2.914857 1.571879 0.800081 18 6 0 3.497173 2.330228 -0.206207 19 6 0 2.781125 2.581106 -1.373975 20 6 0 1.498291 2.077965 -1.532986 21 6 0 0.927595 1.318378 -0.516533 22 8 0 -3.172272 2.543758 0.555513 23 1 0 -2.940196 3.024601 -0.251936 24 1 0 -4.107802 2.306805 0.480763 Lowest vibrational frequency (1/cm): -14.8569 Solvent BMIMPF6GIL reopt geom: 1 1 0 -2.318202 1.519176 0.802807 2 8 0 -1.681979 0.714659 1.149043 3 1 0 -2.769897 -0.072086 -1.169457 4 1 0 -1.051888 1.048376 1.811726 5 1 0 -2.623971 -1.434791 -0.033356 6 1 0 -1.615800 -1.377963 -1.487845 7 6 0 -2.079706 -0.777453 -0.707552 8 1 0 -0.325866 -0.723081 0.571194 9 6 0 -0.996940 -0.055015 0.039100 10 8 0 -0.348269 0.824951 -0.793355 11 1 0 1.255530 0.348978 1.407328 12 1 0 3.495932 1.274480 1.676206 13 1 0 4.481931 2.739226 -0.061496 14 1 0 3.167541 3.268655 -2.100421 15 1 0 0.891976 2.331449 -2.384823 16 6 0 1.653971 0.984785 0.630742 17 6 0 2.934952 1.513016 0.782574 18 6 0 3.487859 2.334074 -0.190278 19 6 0 2.749482 2.631198 -1.333027 20 6 0 1.473914 2.112159 -1.500177 21 6 0 0.933217 1.289122 -0.517303 22 8 0 -3.149655 2.563187 0.455458 23 1 0 -2.914216 3.013670 -0.368549 24 1 0 -4.085213 2.323861 0.386023 Lowest vibrational frequency (1/cm): -60.4141 Solvent Water reopt geom: 1 1 0 -2.570008 1.683071 0.783058 2 8 0 -1.679839 0.713904 1.129643 3 1 0 -2.753859 -0.030655 -1.176749 4 1 0 -1.051880 1.045902 1.785995 5 1 0 -2.596969 -1.422336 -0.085322 6 1 0 -1.566645 -1.302732 -1.519394 7 6 0 -2.052769 -0.734556 -0.729146 8 1 0 -0.302030 -0.682953 0.538865 9 6 0 -1.009045 -0.002252 0.071538 10 8 0 -0.343649 0.898367 -0.786101 11 1 0 1.223709 0.436359 1.436418 12 1 0 3.502698 1.273409 1.688064 13 1 0 4.552869 2.653656 -0.082587 14 1 0 3.262338 3.183108 -2.138501 15 1 0 0.957678 2.324781 -2.409024 16 6 0 1.655573 1.026493 0.642189 17 6 0 2.955195 1.509202 0.785366 18 6 0 3.544583 2.283453 -0.205217 19 6 0 2.819510 2.580304 -1.357060 20 6 0 1.526626 2.103765 -1.516419 21 6 0 0.945316 1.323657 -0.517639 22 8 0 -3.317552 2.454356 0.582237 23 1 0 -2.999472 3.038754 -0.125779 24 1 0 -4.137677 2.037581 0.270132 Lowest vibrational frequency (1/cm): -6.4173 Solvent PCMwater Gibbs free energy, B3LYP/PCMwater geom -538.0555640 Solvent Air Gibbs free energy, B3LYP/PCMwater geom -538.1329074 Solvent Air Gibbs free energy, Reoptimized geom -538.1392360 Solvent DCE Gibbs free energy, B3LYP/PCMwater geom -538.2256362 Solvent DCE Gibbs free energy, Reoptimized geom -538.2266810 Solvent HMIMPF6PGP Gibbs free energy, B3LYP/PCMwater geom -538.2259133 Solvent HMIMPF6PGP Gibbs free energy, Reoptimized geom -538.2259610 Solvent BMIMPF6 Gibbs free energy, B3LYP/PCMwater geom -538.2289367 Solvent BMIMPF6 Gibbs free energy, Reoptimized geom -538.2290810 Solvent BMIMPF6GIL Gibbs free energy, B3LYP/PCMwater geom -538.2293904 Solvent BMIMPF6GIL Gibbs free energy, Reoptimized geom -538.2292470 Solvent Water Gibbs free energy, B3LYP/PCMwater geom -538.2381504 Solvent Water Gibbs free energy, Reoptimized geom -538.2384620 ++++++++++++++++++++++++ Molecule 7ap Charge 1 B3LYP/6-31+G(d,p)/PCMWater energy -538.2165604 B3LYP/6-31+G(d,p)/PCMWater coordinates: 1 1 0 -2.172476 2.665547 0.247479 2 1 0 -2.279133 2.532351 -1.303643 3 8 0 -1.721120 2.321088 -0.538960 4 6 0 0.551985 -0.021318 -0.235032 5 6 0 1.335726 -0.770148 -1.106511 6 6 0 2.713977 -0.815906 -0.880727 7 6 0 3.275169 -0.116361 0.193156 8 6 0 2.461383 0.630821 1.049748 9 6 0 1.078541 0.681512 0.844579 10 1 0 0.879210 -1.292614 -1.940229 11 1 0 3.346036 -1.391648 -1.548895 12 1 0 4.346907 -0.151718 0.360465 13 1 0 2.896316 1.174733 1.881863 14 1 0 0.436622 1.256156 1.503241 15 8 0 -0.852400 0.010736 -0.486615 16 6 0 -1.740589 -1.083420 0.191100 17 1 0 -1.188994 -1.985541 -0.075220 18 6 0 -3.093071 -0.968994 -0.458744 19 1 0 -3.004998 -1.025230 -1.544940 20 1 0 -3.704413 -1.805236 -0.110422 21 1 0 -1.047292 -1.246855 1.995444 22 1 0 -3.587152 -0.037200 -0.171890 23 8 0 -1.804106 -0.853586 1.534502 24 1 0 -1.270454 0.997554 -0.470724 Solvent Air reopt geom: 1 1 0 -1.270527 0.903956 -0.460214 2 8 0 -1.779082 -0.865887 1.511581 3 1 0 -3.589164 -0.104153 -0.181447 4 1 0 -1.014330 -1.230530 1.973742 5 1 0 -3.708877 -1.859698 -0.060106 6 1 0 -3.030811 -1.134734 -1.524738 7 6 0 -3.101558 -1.041006 -0.444321 8 1 0 -1.173938 -2.018787 -0.076876 9 6 0 -1.750030 -1.136613 0.192355 10 8 0 -0.856004 -0.023129 -0.543016 11 1 0 0.397396 1.263808 1.439132 12 1 0 2.841169 1.201144 1.854428 13 1 0 4.312962 -0.133195 0.383166 14 1 0 3.355952 -1.394658 -1.516704 15 1 0 0.910327 -1.311813 -1.954538 16 6 0 1.049787 0.684163 0.801905 17 6 0 2.422537 0.644642 1.028030 18 6 0 3.248444 -0.106293 0.199555 19 6 0 2.711679 -0.818333 -0.868257 20 6 0 1.344372 -0.784035 -1.117276 21 6 0 0.549033 -0.032366 -0.271637 22 8 0 -1.966440 2.288039 -0.480077 23 1 0 -1.914070 2.871483 -1.245237 24 1 0 -2.133155 2.842717 0.289575 Lowest vibrational frequency (1/cm): 0.0003 Solvent DCE reopt geom: 1 1 0 -1.253322 0.985025 -0.403204 2 8 0 -1.868428 -0.823991 1.513500 3 1 0 -3.601352 -0.117973 -0.282576 4 1 0 -1.108096 -1.163900 2.008279 5 1 0 -3.660876 -1.880940 -0.186743 6 1 0 -2.918318 -1.112567 -1.596240 7 6 0 -3.062387 -1.033905 -0.521602 8 1 0 -1.151171 -1.972941 -0.029947 9 6 0 -1.749772 -1.094070 0.193939 10 8 0 -0.849734 0.028462 -0.482662 11 1 0 0.465647 1.316495 1.452839 12 1 0 2.915281 1.214350 1.813753 13 1 0 4.330855 -0.173969 0.334778 14 1 0 3.304280 -1.453264 -1.520153 15 1 0 0.848719 -1.331339 -1.898702 16 6 0 1.091854 0.714375 0.810139 17 6 0 2.468579 0.651699 1.005799 18 6 0 3.262671 -0.129295 0.173489 19 6 0 2.687173 -0.850162 -0.868728 20 6 0 1.315669 -0.791996 -1.086747 21 6 0 0.551965 -0.010344 -0.238124 22 8 0 -1.716659 2.389789 -0.413833 23 1 0 -2.214026 2.661305 -1.199367 24 1 0 -2.232877 2.683879 0.351139 Lowest vibrational frequency (1/cm): 0.0006 Solvent HMIMPF6PGP reopt geom: 1 1 0 -1.255679 0.979160 -0.449412 2 8 0 -1.753622 -0.886618 1.488950 3 1 0 -3.570875 -0.034314 -0.137738 4 1 0 -0.978357 -1.279589 1.913712 5 1 0 -3.693043 -1.797355 -0.133784 6 1 0 -3.024261 -0.976333 -1.550515 7 6 0 -3.088056 -0.954147 -0.465382 8 1 0 -1.191031 -1.988898 -0.147874 9 6 0 -1.731827 -1.095311 0.151083 10 8 0 -0.839478 0.016188 -0.530532 11 1 0 0.427638 1.342246 1.402384 12 1 0 2.870213 1.252005 1.823957 13 1 0 4.320850 -0.164839 0.407156 14 1 0 3.338635 -1.482325 -1.444464 15 1 0 0.893398 -1.371120 -1.883148 16 6 0 1.071340 0.729002 0.788244 17 6 0 2.442916 0.672684 1.017277 18 6 0 3.256734 -0.124233 0.219978 19 6 0 2.706034 -0.866363 -0.820507 20 6 0 1.340044 -0.814026 -1.071907 21 6 0 0.555260 -0.016195 -0.257878 22 8 0 -1.737708 2.345567 -0.447231 23 1 0 -2.213255 2.613261 -1.245732 24 1 0 -2.290197 2.606276 0.302387 Lowest vibrational frequency (1/cm): -27.8655 Solvent BMIMPF6 reopt geom: 1 1 0 -1.265825 0.979968 -0.451409 2 8 0 -1.732183 -0.913469 1.497059 3 1 0 -3.558016 -0.028419 -0.112032 4 1 0 -0.949636 -1.309555 1.904944 5 1 0 -3.694660 -1.791845 -0.110062 6 1 0 -3.034773 -0.971401 -1.531698 7 6 0 -3.087106 -0.952397 -0.445729 8 1 0 -1.190039 -1.994787 -0.160271 9 6 0 -1.723973 -1.102169 0.153488 10 8 0 -0.844898 0.010590 -0.520523 11 1 0 0.412412 1.312459 1.427648 12 1 0 2.857929 1.235383 1.847753 13 1 0 4.318937 -0.141288 0.401729 14 1 0 3.345715 -1.430548 -1.474134 15 1 0 0.897254 -1.335293 -1.905012 16 6 0 1.062595 0.716443 0.803694 17 6 0 2.434707 0.668172 1.030360 18 6 0 3.254223 -0.106268 0.216696 19 6 0 2.708370 -0.832907 -0.837304 20 6 0 1.341169 -0.789277 -1.084826 21 6 0 0.550553 -0.014603 -0.254332 22 8 0 -1.732769 2.335268 -0.475969 23 1 0 -2.236452 2.563145 -1.269544 24 1 0 -2.277861 2.597521 0.278498 Lowest vibrational frequency (1/cm): -36.8904 Solvent BMIMPF6GIL reopt geom: 1 1 0 -1.257146 0.984192 -0.440490 2 8 0 -1.755187 -0.891849 1.492617 3 1 0 -3.570841 -0.034372 -0.135632 4 1 0 -0.979295 -1.285730 1.915615 5 1 0 -3.691739 -1.798029 -0.135365 6 1 0 -3.021624 -0.973177 -1.549317 7 6 0 -3.087156 -0.953435 -0.464214 8 1 0 -1.189720 -1.987261 -0.147633 9 6 0 -1.731357 -1.094984 0.153478 10 8 0 -0.840383 0.019430 -0.522721 11 1 0 0.436193 1.347157 1.401986 12 1 0 2.880941 1.257090 1.811627 13 1 0 4.324127 -0.163608 0.390738 14 1 0 3.331900 -1.484634 -1.453294 15 1 0 0.884335 -1.372975 -1.879925 16 6 0 1.076860 0.733028 0.785501 17 6 0 2.449532 0.676501 1.008001 18 6 0 3.259124 -0.122605 0.208490 19 6 0 2.702778 -0.866732 -0.827663 20 6 0 1.335570 -0.814078 -1.072444 21 6 0 0.554913 -0.014182 -0.256329 22 8 0 -1.738242 2.346416 -0.440352 23 1 0 -2.235493 2.597348 -1.231315 24 1 0 -2.282416 2.601213 0.317665 Lowest vibrational frequency (1/cm): -81.4064 Solvent Water reopt geom: 1 1 0 -1.417416 1.346195 -0.446825 2 8 0 -1.828810 -0.923658 1.428774 3 1 0 -3.530500 -0.040843 -0.346399 4 1 0 -1.039623 -1.259567 1.871256 5 1 0 -3.634601 -1.807819 -0.311859 6 1 0 -2.908861 -0.998473 -1.707818 7 6 0 -3.023155 -0.964375 -0.626724 8 1 0 -1.148574 -1.973233 -0.203298 9 6 0 -1.679129 -1.055460 0.043290 10 8 0 -0.849067 0.038287 -0.483803 11 1 0 0.450417 1.445960 1.315666 12 1 0 2.899017 1.362680 1.719036 13 1 0 4.318407 -0.179734 0.400948 14 1 0 3.291827 -1.627370 -1.326544 15 1 0 0.846279 -1.524259 -1.738423 16 6 0 1.082014 0.778283 0.746626 17 6 0 2.455527 0.726032 0.965715 18 6 0 3.252162 -0.140930 0.225560 19 6 0 2.675319 -0.956238 -0.744228 20 6 0 1.306152 -0.906496 -0.979803 21 6 0 0.526350 -0.039418 -0.226590 22 8 0 -1.852138 2.315823 -0.494666 23 1 0 -2.815823 2.231774 -0.392613 24 1 0 -1.520099 2.857564 0.241746 Lowest vibrational frequency (1/cm): -10.0546 Solvent PCMwater Gibbs free energy, B3LYP/PCMwater geom -538.0553590 Solvent Air Gibbs free energy, B3LYP/PCMwater geom -538.1389019 Solvent Air Gibbs free energy, Reoptimized geom -538.1424520 Solvent DCE Gibbs free energy, B3LYP/PCMwater geom -538.2259860 Solvent DCE Gibbs free energy, Reoptimized geom -538.2265380 Solvent HMIMPF6PGP Gibbs free energy, B3LYP/PCMwater geom -538.2252039 Solvent HMIMPF6PGP Gibbs free energy, Reoptimized geom -538.2261560 Solvent BMIMPF6 Gibbs free energy, B3LYP/PCMwater geom -538.2276869 Solvent BMIMPF6 Gibbs free energy, Reoptimized geom -538.2291470 Solvent BMIMPF6GIL Gibbs free energy, B3LYP/PCMwater geom -538.2283722 Solvent BMIMPF6GIL Gibbs free energy, Reoptimized geom -538.2282990 Solvent Water Gibbs free energy, B3LYP/PCMwater geom -538.2345083 Solvent Water Gibbs free energy, Reoptimized geom -538.2350820 ++++++++++++++++++++++++ Molecule 8a Charge 1 B3LYP/6-31+G(d,p)/PCMWater energy -538.2159693 B3LYP/6-31+G(d,p)/PCMWater coordinates: 1 1 0 -2.159707 2.672084 0.227279 2 1 0 -2.278500 2.508162 -1.320176 3 8 0 -1.716749 2.308362 -0.555164 4 6 0 0.565613 -0.018625 -0.231166 5 6 0 1.347277 -0.733584 -1.131857 6 6 0 2.729551 -0.763881 -0.926853 7 6 0 3.295197 -0.081703 0.155544 8 6 0 2.482028 0.631531 1.041880 9 6 0 1.096120 0.664910 0.857683 10 1 0 0.886432 -1.243209 -1.971212 11 1 0 3.360431 -1.313638 -1.617671 12 1 0 4.369660 -0.104515 0.307144 13 1 0 2.920763 1.160395 1.881743 14 1 0 0.451979 1.206075 1.541428 15 8 0 -0.842325 0.002381 -0.466033 16 6 0 -1.708899 -1.107579 0.208010 17 1 0 -1.144711 -1.998494 -0.061426 18 6 0 -3.066616 -1.014670 -0.441752 19 1 0 -2.980114 -1.095067 -1.526768 20 1 0 -3.673264 -1.846570 -0.074801 21 1 0 -2.350406 -0.346984 1.870090 22 1 0 -3.571662 -0.077791 -0.186762 23 8 0 -1.665993 -0.963402 1.563228 24 1 0 -1.264830 0.986536 -0.467463 Solvent Air reopt geom: 1 1 0 -1.255151 0.929772 -0.429342 2 8 0 -1.946096 -0.546248 1.629592 3 1 0 -3.585331 -0.373988 -0.525790 4 1 0 -2.787700 -0.077828 1.699721 5 1 0 -3.578629 -2.049507 0.044218 6 1 0 -2.718495 -1.624966 -1.439774 7 6 0 -2.981474 -1.279318 -0.443633 8 1 0 -1.059359 -1.872848 0.432376 9 6 0 -1.754714 -1.040381 0.388045 10 8 0 -0.869128 -0.012032 -0.443066 11 1 0 0.452907 0.907864 1.698562 12 1 0 2.918079 0.866081 1.975430 13 1 0 4.344929 -0.116216 0.212280 14 1 0 3.323468 -1.045517 -1.839287 15 1 0 0.853328 -0.979530 -2.132770 16 6 0 1.088784 0.499515 0.926986 17 6 0 2.471290 0.463592 1.077562 18 6 0 3.272093 -0.091294 0.085223 19 6 0 2.699806 -0.615528 -1.068679 20 6 0 1.320084 -0.586450 -1.241143 21 6 0 0.555413 -0.025883 -0.236201 22 8 0 -1.923070 2.332236 -0.456665 23 1 0 -2.197273 2.708783 -1.301162 24 1 0 -1.562486 3.060414 0.062440 Lowest vibrational frequency (1/cm): -0.0008 Solvent DCE reopt geom: 1 1 0 -1.247177 0.971870 -0.384411 2 8 0 -1.720117 -0.964496 1.540514 3 1 0 -3.588472 -0.164267 -0.244246 4 1 0 -2.468555 -0.413648 1.818219 5 1 0 -3.624868 -1.931619 -0.166841 6 1 0 -2.912493 -1.134259 -1.575274 7 6 0 -3.040372 -1.072776 -0.497364 8 1 0 -1.106465 -1.990315 -0.054572 9 6 0 -1.715853 -1.130015 0.200626 10 8 0 -0.839666 0.022075 -0.461468 11 1 0 0.488674 1.331413 1.448945 12 1 0 2.944586 1.265737 1.770580 13 1 0 4.354004 -0.120859 0.283862 14 1 0 3.314074 -1.430847 -1.542117 15 1 0 0.852902 -1.337650 -1.886777 16 6 0 1.112889 0.736148 0.798522 17 6 0 2.492601 0.691929 0.973473 18 6 0 3.283265 -0.088626 0.137151 19 6 0 2.700437 -0.826438 -0.888615 20 6 0 1.325178 -0.784254 -1.087442 21 6 0 0.566317 -0.002739 -0.235132 22 8 0 -1.706969 2.389670 -0.422595 23 1 0 -2.225202 2.650408 -1.197991 24 1 0 -2.157442 2.764284 0.347879 Lowest vibrational frequency (1/cm): -16.7551 Solvent HMIMPF6PGP reopt geom: 1 1 0 -1.254705 0.974256 -0.399186 2 8 0 -1.669518 -0.992500 1.531232 3 1 0 -3.553377 -0.097114 -0.198558 4 1 0 -2.389565 -0.424828 1.842308 5 1 0 -3.648370 -1.863714 -0.129440 6 1 0 -2.952663 -1.080020 -1.554528 7 6 0 -3.046330 -1.022898 -0.472703 8 1 0 -1.124987 -1.994261 -0.103346 9 6 0 -1.702139 -1.121898 0.184120 10 8 0 -0.832666 0.018296 -0.469000 11 1 0 0.480135 1.315406 1.452232 12 1 0 2.936764 1.248876 1.792527 13 1 0 4.356452 -0.124074 0.303201 14 1 0 3.329602 -1.417203 -1.541434 15 1 0 0.870035 -1.324057 -1.899968 16 6 0 1.111887 0.725767 0.804002 17 6 0 2.490180 0.681790 0.987601 18 6 0 3.286701 -0.090893 0.149678 19 6 0 2.710997 -0.819374 -0.886547 20 6 0 1.336924 -0.777274 -1.093065 21 6 0 0.570999 -0.005172 -0.238249 22 8 0 -1.742563 2.347688 -0.439930 23 1 0 -2.213830 2.596588 -1.246755 24 1 0 -2.268687 2.677338 0.300731 Lowest vibrational frequency (1/cm): -37.3197 Solvent BMIMPF6 reopt geom: 1 1 0 -1.249202 0.968459 -0.404107 2 8 0 -1.734910 -0.880742 1.536429 3 1 0 -3.540330 -0.113309 -0.343141 4 1 0 -2.464084 -0.291076 1.776458 5 1 0 -3.647761 -1.868302 -0.124887 6 1 0 -2.890361 -1.211273 -1.583309 7 6 0 -3.028924 -1.061041 -0.515285 8 1 0 -1.116044 -1.985462 -0.005003 9 6 0 -1.711280 -1.101760 0.199133 10 8 0 -0.834399 0.005460 -0.491313 11 1 0 0.468664 1.308537 1.433116 12 1 0 2.924692 1.251370 1.779821 13 1 0 4.353814 -0.114878 0.293112 14 1 0 3.336082 -1.414727 -1.551999 15 1 0 0.875617 -1.335728 -1.912514 16 6 0 1.104047 0.719000 0.788370 17 6 0 2.482180 0.681037 0.974920 18 6 0 3.284015 -0.088058 0.138624 19 6 0 2.713409 -0.820337 -0.897827 20 6 0 1.339296 -0.785933 -1.105880 21 6 0 0.567949 -0.016484 -0.253717 22 8 0 -1.716461 2.340239 -0.392741 23 1 0 -2.341600 2.568026 -1.094320 24 1 0 -2.093133 2.677708 0.430987 Lowest vibrational frequency (1/cm): -40.0775 Solvent BMIMPF6GIL reopt geom: 1 1 0 -1.254204 0.978445 -0.400115 2 8 0 -1.668189 -0.992009 1.528216 3 1 0 -3.552525 -0.093123 -0.196603 4 1 0 -2.382210 -0.416084 1.838510 5 1 0 -3.648052 -1.860107 -0.133839 6 1 0 -2.953357 -1.071576 -1.557030 7 6 0 -3.046375 -1.018143 -0.474930 8 1 0 -1.126904 -1.993303 -0.107972 9 6 0 -1.701627 -1.119704 0.180531 10 8 0 -0.831564 0.019700 -0.471107 11 1 0 0.479938 1.319699 1.448067 12 1 0 2.936429 1.252560 1.790599 13 1 0 4.356714 -0.124638 0.305340 14 1 0 3.330154 -1.421682 -1.536997 15 1 0 0.870736 -1.328384 -1.896945 16 6 0 1.111982 0.728103 0.801815 17 6 0 2.490199 0.683780 0.986617 18 6 0 3.287029 -0.091275 0.151061 19 6 0 2.711489 -0.821926 -0.883860 20 6 0 1.337543 -0.779576 -1.091356 21 6 0 0.571033 -0.004975 -0.239102 22 8 0 -1.739546 2.346185 -0.438485 23 1 0 -2.232083 2.579555 -1.237547 24 1 0 -2.265336 2.659200 0.310057 Lowest vibrational frequency (1/cm): -45.4664 Solvent Water reopt geom: 1 1 0 -1.427042 1.329411 -0.430461 2 8 0 -1.654669 -1.122657 1.425636 3 1 0 -3.505087 -0.073923 -0.250733 4 1 0 -2.279313 -0.457581 1.744350 5 1 0 -3.608516 -1.841366 -0.303182 6 1 0 -2.932566 -0.959585 -1.680574 7 6 0 -3.007667 -0.982179 -0.595233 8 1 0 -1.121894 -2.008241 -0.286680 9 6 0 -1.640981 -1.106482 0.026755 10 8 0 -0.838067 0.022144 -0.459323 11 1 0 0.467081 1.469991 1.297071 12 1 0 2.922723 1.433645 1.660333 13 1 0 4.345504 -0.108544 0.344788 14 1 0 3.313868 -1.598486 -1.343480 15 1 0 0.862033 -1.539883 -1.717976 16 6 0 1.100352 0.804678 0.726938 17 6 0 2.477713 0.778199 0.924185 18 6 0 3.276214 -0.088461 0.185563 19 6 0 2.696433 -0.927759 -0.761644 20 6 0 1.322987 -0.902788 -0.976074 21 6 0 0.541246 -0.037345 -0.222875 22 8 0 -1.864853 2.293810 -0.487271 23 1 0 -2.829023 2.209669 -0.388842 24 1 0 -1.535202 2.844459 0.243652 Lowest vibrational frequency (1/cm): -0.0005 Solvent PCMwater Gibbs free energy, B3LYP/PCMwater geom -538.0537190 Solvent Air Gibbs free energy, B3LYP/PCMwater geom -538.1327244 Solvent Air Gibbs free energy, Reoptimized geom -538.1404880 Solvent DCE Gibbs free energy, B3LYP/PCMwater geom -538.2232950 Solvent DCE Gibbs free energy, Reoptimized geom -538.2244730 Solvent HMIMPF6PGP Gibbs free energy, B3LYP/PCMwater geom -538.2224648 Solvent HMIMPF6PGP Gibbs free energy, Reoptimized geom -538.2248880 Solvent BMIMPF6 Gibbs free energy, B3LYP/PCMwater geom -538.2251973 Solvent BMIMPF6 Gibbs free energy, Reoptimized geom -538.2272730 Solvent BMIMPF6GIL Gibbs free energy, B3LYP/PCMwater geom -538.2258923 Solvent BMIMPF6GIL Gibbs free energy, Reoptimized geom -538.2282820 Solvent Water Gibbs free energy, B3LYP/PCMwater geom -538.2327406 Solvent Water Gibbs free energy, Reoptimized geom -538.2341980 ++++++++++++++++++++++++ Molecule 5ap Charge 1 B3LYP/6-31+G(d,p)/PCMWater energy -538.2167996 B3LYP/6-31+G(d,p)/PCMWater coordinates: 1 1 0 4.632619 -1.790096 0.270276 2 1 0 4.021226 -1.629059 1.697842 3 8 0 4.043145 -1.239771 0.809546 4 6 0 -0.994990 0.346343 -0.349091 5 6 0 -1.609820 0.959652 0.743343 6 6 0 -2.860622 0.494606 1.159592 7 6 0 -3.486910 -0.556729 0.481408 8 6 0 -2.861006 -1.146902 -0.620675 9 6 0 -1.606108 -0.696347 -1.043736 10 1 0 -1.130358 1.790757 1.250627 11 1 0 -3.348253 0.964155 2.008255 12 1 0 -4.460516 -0.909249 0.807033 13 1 0 -3.345010 -1.958954 -1.154295 14 1 0 -1.108212 -1.137006 -1.901438 15 8 0 0.240304 0.817406 -0.829276 16 6 0 1.341803 0.681777 -0.021031 17 1 0 1.096082 0.722218 1.041954 18 6 0 2.446554 1.610132 -0.444524 19 1 0 2.115740 2.636036 -0.266510 20 1 0 3.350759 1.430373 0.140399 21 1 0 1.208407 -1.416125 0.003424 22 1 0 2.661750 1.481949 -1.507922 23 8 0 1.875812 -0.747577 -0.238844 24 1 0 2.818275 -0.980665 0.247235 Solvent Air reopt geom: 1 1 0 2.815794 -1.269620 0.401955 2 8 0 1.892249 -1.126959 0.098153 3 1 0 2.491787 1.432576 -1.545537 4 1 0 1.358658 -1.839541 0.464646 5 1 0 3.228142 1.243767 0.082838 6 1 0 2.270121 2.671532 -0.297200 7 6 0 2.365501 1.593430 -0.478314 8 1 0 0.949082 0.840686 1.075025 9 6 0 1.132849 0.970143 0.014454 10 8 0 0.162205 0.832106 -0.787435 11 1 0 -1.229868 -0.944420 -2.021664 12 1 0 -3.489061 -1.762757 -1.362296 13 1 0 -4.594266 -0.840085 0.649339 14 1 0 -3.469692 0.902844 1.994367 15 1 0 -1.234696 1.731069 1.335519 16 6 0 -1.729702 -0.566700 -1.141727 17 6 0 -2.990519 -1.013312 -0.764440 18 6 0 -3.610034 -0.494141 0.367988 19 6 0 -2.977172 0.481910 1.129565 20 6 0 -1.713798 0.941749 0.772949 21 6 0 -1.122793 0.386595 -0.347274 22 8 0 4.520972 -1.286218 0.798441 23 1 0 4.877144 -1.477969 1.672175 24 1 0 5.137768 -1.679761 0.172065 Lowest vibrational frequency (1/cm): -2.8300 Solvent DCE reopt geom: 1 1 0 2.780303 -0.975534 0.249738 2 8 0 1.940321 -0.762850 -0.336481 3 1 0 2.602411 1.539493 -1.584670 4 1 0 1.259910 -1.441211 -0.164660 5 1 0 3.328179 1.457692 0.041840 6 1 0 2.067460 2.644244 -0.303459 7 6 0 2.411010 1.632655 -0.517082 8 1 0 1.122573 0.679475 0.975274 9 6 0 1.338835 0.683235 -0.090229 10 8 0 0.237151 0.761807 -0.872634 11 1 0 -1.213340 -1.076735 -1.979316 12 1 0 -3.441538 -1.851157 -1.194215 13 1 0 -4.440093 -0.872489 0.850505 14 1 0 -3.220525 0.884963 2.097568 15 1 0 -1.010065 1.666805 1.303254 16 6 0 -1.661083 -0.666265 -1.084756 17 6 0 -2.909300 -1.090257 -0.639668 18 6 0 -3.469412 -0.540537 0.508634 19 6 0 -2.782911 0.444577 1.211888 20 6 0 -1.537790 0.884346 0.775246 21 6 0 -0.991426 0.311049 -0.364380 22 8 0 3.995838 -1.226010 1.025366 23 1 0 3.902346 -1.739342 1.841387 24 1 0 4.731816 -1.621029 0.534444 Lowest vibrational frequency (1/cm): -19.0248 Solvent HMIMPF6PGP reopt geom: 1 1 0 2.772721 -0.963614 0.280278 2 8 0 1.888275 -0.737707 -0.255296 3 1 0 2.630208 1.498598 -1.547814 4 1 0 1.207253 -1.394039 -0.021050 5 1 0 3.334397 1.462827 0.088889 6 1 0 2.090720 2.650934 -0.311966 7 6 0 2.426081 1.629596 -0.486444 8 1 0 1.107958 0.742026 1.016551 9 6 0 1.338487 0.702543 -0.045638 10 8 0 0.238420 0.802635 -0.842267 11 1 0 -1.129289 -1.123115 -1.913852 12 1 0 -3.355173 -1.929488 -1.156373 13 1 0 -4.436425 -0.898357 0.818957 14 1 0 -3.300965 0.942283 2.024296 15 1 0 -1.089075 1.752895 1.256297 16 6 0 -1.611083 -0.691217 -1.047613 17 6 0 -2.859056 -1.132646 -0.619070 18 6 0 -3.465925 -0.553172 0.489907 19 6 0 -2.826670 0.479103 1.169684 20 6 0 -1.582672 0.935621 0.748094 21 6 0 -0.987897 0.333735 -0.351920 22 8 0 4.005555 -1.273007 0.955789 23 1 0 3.934856 -1.927024 1.665119 24 1 0 4.709970 -1.582484 0.369031 Lowest vibrational frequency (1/cm): -22.8391 Solvent BMIMPF6 reopt geom: 1 1 0 2.791795 -0.960005 0.299393 2 8 0 1.895307 -0.740007 -0.234888 3 1 0 2.629752 1.492150 -1.533901 4 1 0 1.220940 -1.401274 0.002572 5 1 0 3.330042 1.461233 0.103739 6 1 0 2.078199 2.641286 -0.299619 7 6 0 2.421652 1.622695 -0.473113 8 1 0 1.099625 0.734776 1.023681 9 6 0 1.340878 0.684886 -0.035535 10 8 0 0.241737 0.780326 -0.841909 11 1 0 -1.127672 -1.152152 -1.895860 12 1 0 -3.363280 -1.936381 -1.144130 13 1 0 -4.451042 -0.876177 0.812472 14 1 0 -3.311320 0.970717 2.004445 15 1 0 -1.089245 1.759241 1.240832 16 6 0 -1.613404 -0.706000 -1.039120 17 6 0 -2.866417 -1.135537 -0.613441 18 6 0 -3.476764 -0.540001 0.485193 19 6 0 -2.835088 0.495925 1.157295 20 6 0 -1.585971 0.940606 0.737941 21 6 0 -0.988074 0.323995 -0.352543 22 8 0 4.014246 -1.258993 0.952941 23 1 0 3.960394 -1.984877 1.589925 24 1 0 4.724380 -1.489510 0.337223 Lowest vibrational frequency (1/cm): -33.1946 Solvent BMIMPF6GIL reopt geom: 1 1 0 2.782962 -0.958300 0.284563 2 8 0 1.893899 -0.737236 -0.250420 3 1 0 2.630495 1.497207 -1.546979 4 1 0 1.217047 -1.395383 -0.008442 5 1 0 3.331331 1.469296 0.091026 6 1 0 2.081669 2.649645 -0.314772 7 6 0 2.423211 1.629887 -0.486365 8 1 0 1.106841 0.741089 1.016161 9 6 0 1.340079 0.697331 -0.045105 10 8 0 0.239575 0.792380 -0.844756 11 1 0 -1.135696 -1.126630 -1.916402 12 1 0 -3.365419 -1.923284 -1.160427 13 1 0 -4.441451 -0.890676 0.817365 14 1 0 -3.296274 0.942127 2.025978 15 1 0 -1.081157 1.743850 1.258490 16 6 0 -1.616057 -0.692611 -1.050425 17 6 0 -2.865879 -1.129101 -0.622261 18 6 0 -3.469703 -0.548996 0.488179 19 6 0 -2.825041 0.478889 1.169645 20 6 0 -1.579189 0.930612 0.748152 21 6 0 -0.987501 0.328449 -0.353611 22 8 0 4.012245 -1.265972 0.955625 23 1 0 3.935135 -1.921190 1.663465 24 1 0 4.709547 -1.584460 0.364907 Lowest vibrational frequency (1/cm): -40.8100 Solvent Water reopt geom: 1 1 0 2.928605 -0.937360 0.354305 2 8 0 1.954991 -0.795835 -0.160810 3 1 0 2.654915 1.421786 -1.478513 4 1 0 1.343659 -1.475595 0.168932 5 1 0 3.283199 1.468110 0.184561 6 1 0 1.983964 2.566025 -0.298880 7 6 0 2.392119 1.566073 -0.431638 8 1 0 1.060369 0.654689 1.030987 9 6 0 1.351936 0.570341 -0.012037 10 8 0 0.257020 0.620563 -0.865011 11 1 0 -1.234665 -1.207477 -1.923245 12 1 0 -3.523349 -1.836501 -1.192128 13 1 0 -4.544431 -0.722001 0.772225 14 1 0 -3.278571 1.025507 1.988327 15 1 0 -1.010309 1.665538 1.241865 16 6 0 -1.693802 -0.730765 -1.068594 17 6 0 -2.975622 -1.075705 -0.652727 18 6 0 -3.548220 -0.451305 0.450723 19 6 0 -2.835962 0.528186 1.135943 20 6 0 -1.557353 0.889589 0.724803 21 6 0 -0.997459 0.247030 -0.372328 22 8 0 4.104907 -1.120630 0.957384 23 1 0 4.113406 -1.964251 1.430633 24 1 0 4.811324 -1.179088 0.298813 Lowest vibrational frequency (1/cm): -22.9189 Solvent PCMwater Gibbs free energy, B3LYP/PCMwater geom -538.0554880 Solvent Air Gibbs free energy, B3LYP/PCMwater geom -538.1325678 Solvent Air Gibbs free energy, Reoptimized geom -538.1453580 Solvent DCE Gibbs free energy, B3LYP/PCMwater geom -538.2248904 Solvent DCE Gibbs free energy, Reoptimized geom -538.2265300 Solvent HMIMPF6PGP Gibbs free energy, B3LYP/PCMwater geom -538.2248621 Solvent HMIMPF6PGP Gibbs free energy, Reoptimized geom -538.2255910 Solvent BMIMPF6 Gibbs free energy, B3LYP/PCMwater geom -538.2279686 Solvent BMIMPF6 Gibbs free energy, Reoptimized geom -538.2284000 Solvent BMIMPF6GIL Gibbs free energy, B3LYP/PCMwater geom -538.2283248 Solvent BMIMPF6GIL Gibbs free energy, Reoptimized geom -538.2294870 Solvent Water Gibbs free energy, B3LYP/PCMwater geom -538.2365013 Solvent Water Gibbs free energy, Reoptimized geom -538.2385170 ++++++++++++++++++++++++ Molecule 10e-D Charge 1 B3LYP/6-31+G(d,p)/PCMWater energy -958.1201270 B3LYP/6-31+G(d,p)/PCMWater coordinates: 1 1 0 -0.395722 -1.470326 0.135563 2 8 0 0.213396 -1.300418 -0.596458 3 1 0 0.210035 -0.157702 -2.265643 4 6 0 -0.210992 -0.102742 -1.258495 5 1 0 -2.024236 -0.948885 -2.057065 6 1 0 -2.076894 0.826152 -1.832873 7 6 0 -1.728684 -0.119887 -1.403191 8 8 0 -2.255509 -0.316313 -0.101286 9 1 0 -3.285068 -0.832438 2.149478 10 1 0 -5.701210 -1.150693 2.634185 11 1 0 -7.374187 -0.973594 0.795923 12 1 0 -6.603421 -0.470425 -1.509828 13 1 0 -4.216730 -0.149904 -1.994464 14 6 0 -4.025914 -0.756487 1.360182 15 6 0 -5.378608 -0.933239 1.620754 16 6 0 -6.318219 -0.832930 0.591019 17 6 0 -5.884415 -0.552213 -0.700643 18 6 0 -4.527319 -0.370448 -0.980075 19 6 0 -3.600629 -0.476694 0.057404 20 6 0 0.339861 1.135492 -0.573482 21 6 0 0.140121 1.370232 0.792248 22 6 0 1.092761 2.049005 -1.314286 23 6 0 0.686239 2.498194 1.400330 24 1 0 -0.440346 0.671413 1.385495 25 6 0 1.639421 3.179653 -0.707543 26 1 0 1.265046 1.871366 -2.372411 27 6 0 1.438547 3.405506 0.652398 28 1 0 0.527148 2.667061 2.460526 29 1 0 2.229963 3.874605 -1.295734 30 1 0 1.869073 4.280007 1.129487 31 1 0 1.899091 -1.188782 -0.129752 32 7 0 2.905670 -1.055411 0.073482 33 6 0 3.852207 -1.961631 -0.151546 34 6 0 3.481628 0.078681 0.594765 35 1 0 3.698852 -2.946161 -0.562558 36 7 0 5.025312 -1.445686 0.211693 37 6 0 4.816468 -0.165320 0.683434 38 1 0 2.903254 0.951328 0.853454 39 6 0 6.320896 -2.115293 0.124261 40 1 0 5.627828 0.450717 1.034484 41 1 0 6.984957 -1.525489 -0.506894 42 1 0 6.743736 -2.214821 1.123633 43 1 0 6.178655 -3.101183 -0.314492 Solvent HMIMPF6PGP reopt geom: 1 1 0 6.163908 -3.214492 -0.211142 2 1 0 6.900217 -2.088126 0.947953 3 1 0 6.952545 -1.732324 -0.794791 4 1 0 5.799579 0.489859 0.654868 5 6 0 6.362891 -2.169678 0.006807 6 1 0 3.088072 1.045449 0.616695 7 6 0 4.951436 -0.134597 0.440241 8 7 0 5.096593 -1.462672 0.114538 9 1 0 3.699850 -3.003646 -0.368568 10 6 0 3.625579 0.134744 0.421355 11 6 0 3.896973 -1.982584 -0.095395 12 7 0 2.992100 -1.033511 0.086252 13 1 0 1.976193 -1.166447 -0.027526 14 1 0 1.631734 4.304358 1.265926 15 1 0 1.815674 4.032664 -1.186614 16 1 0 0.603373 2.511623 2.624736 17 6 0 1.262233 3.406185 0.789095 18 1 0 0.986533 1.977413 -2.265240 19 6 0 1.363603 3.254663 -0.585670 20 1 0 -0.223785 0.465312 1.550254 21 6 0 0.686219 2.398821 1.551781 22 6 0 0.894014 2.098340 -1.192575 23 6 0 0.216834 1.245001 0.943152 24 6 0 0.316645 1.085521 -0.436177 25 6 0 -3.613171 -0.450572 0.039421 26 6 0 -4.470942 -0.427647 -1.053733 27 6 0 -5.839796 -0.558206 -0.845198 28 6 0 -6.355998 -0.708698 0.430276 29 6 0 -5.487022 -0.727925 1.516198 30 6 0 -4.123870 -0.600163 1.327051 31 1 0 -4.092779 -0.308389 -2.058178 32 1 0 -6.503657 -0.539722 -1.699766 33 1 0 -7.422079 -0.808858 0.581300 34 1 0 -5.875126 -0.843009 2.519857 35 1 0 -3.439409 -0.612417 2.164999 36 8 0 -2.265090 -0.329313 -0.052685 37 6 0 -1.671395 -0.220595 -1.330348 38 1 0 -2.002478 0.686453 -1.841929 39 1 0 -1.925562 -1.091814 -1.939756 40 6 0 -0.167179 -0.173825 -1.124676 41 1 0 0.286053 -0.221730 -2.114342 42 8 0 0.267876 -1.348581 -0.441781 43 1 0 -0.315325 -1.502564 0.308809 Lowest vibrational frequency (1/cm): -0.0007 Solvent PCMwater Gibbs free energy, B3LYP/PCMwater geom -957.8057590 Solvent Air Gibbs free energy, B3LYP/PCMwater geom -958.3145276 Solvent DCE Gibbs free energy, B3LYP/PCMwater geom 0.3143680 Solvent HMIMPF6PGP Gibbs free energy, B3LYP/PCMwater geom -958.3961934 Solvent HMIMPF6PGP Gibbs free energy, Reoptimized geom -958.0740680 Solvent BMIMPF6 Gibbs free energy, B3LYP/PCMwater geom -958.3967854 Solvent BMIMPF6GIL Gibbs free energy, B3LYP/PCMwater geom -958.3994381 Solvent Water Gibbs free energy, B3LYP/PCMwater geom -958.3916795 ++++++++++++++++++++++++ Molecule Clm Charge -1 B3LYP/6-31+G(d,p)/PCMWater energy -460.3846886 B3LYP/6-31+G(d,p)/PCMWater coordinates: 1 17 0 0.000000 0.000000 0.000000 Solvent Air reopt geom: 1 17 0 0.000000 0.000000 0.000000 Lowest vibrational frequency (1/cm): -0.0002 Solvent DCE reopt geom: 1 17 0 0.000000 0.000000 0.000000 Lowest vibrational frequency (1/cm): 0.0004 Solvent HMIMPF6PGP reopt geom: 1 17 0 0.000000 0.000000 0.000000 Lowest vibrational frequency (1/cm): 0.0047 Solvent BMIMPF6 reopt geom: 1 17 0 0.000000 0.000000 0.000000 Lowest vibrational frequency (1/cm): -0.0047 Solvent BMIMPF6GIL reopt geom: 1 17 0 0.000000 0.000000 0.000000 Lowest vibrational frequency (1/cm): 0.0007 Solvent Water reopt geom: 1 17 0 0.000000 0.000000 0.000000 Lowest vibrational frequency (1/cm): -0.0066 Solvent PCMwater Gibbs free energy, B3LYP/PCMwater geom -460.3997110 Solvent Air Gibbs free energy, B3LYP/PCMwater geom -460.3187497 Solvent Air Gibbs free energy, Reoptimized geom -460.3187500 Solvent DCE Gibbs free energy, B3LYP/PCMwater geom -460.4163851 Solvent DCE Gibbs free energy, Reoptimized geom -460.4163850 Solvent HMIMPF6PGP Gibbs free energy, B3LYP/PCMwater geom -460.4142498 Solvent HMIMPF6PGP Gibbs free energy, Reoptimized geom -460.4142500 Solvent BMIMPF6 Gibbs free energy, B3LYP/PCMwater geom -460.4166276 Solvent BMIMPF6 Gibbs free energy, Reoptimized geom -460.4166280 Solvent BMIMPF6GIL Gibbs free energy, B3LYP/PCMwater geom -460.4170478 Solvent BMIMPF6GIL Gibbs free energy, Reoptimized geom -460.4166280 Solvent Water Gibbs free energy, B3LYP/PCMwater geom -460.4227342 Solvent Water Gibbs free energy, Reoptimized geom -460.4227350 ++++++++++++++++++++++++ Molecule t1112c Charge 1 B3LYP/6-31+G(d,p)/PCMWater energy -692.7865920 B3LYP/6-31+G(d,p)/PCMWater coordinates: 1 1 0 5.652391 -1.824413 0.113451 2 1 0 5.830681 0.643149 0.362947 3 1 0 3.433638 -2.893567 -0.195804 4 6 0 4.756564 -1.211621 0.090068 5 1 0 3.785775 2.038040 0.309908 6 6 0 4.860011 0.177141 0.231062 7 1 0 1.385181 -1.514490 -0.254147 8 6 0 3.504877 -1.816818 -0.083560 9 6 0 3.711357 0.960310 0.202120 10 6 0 2.349331 -1.043532 -0.116562 11 6 0 2.442382 0.360755 0.028331 12 6 0 -1.921440 -0.503889 -0.011412 13 6 0 -2.665621 0.171871 0.952330 14 6 0 -4.022295 -0.144246 1.086175 15 6 0 -4.605079 -1.125400 0.280047 16 6 0 -3.829122 -1.799463 -0.669821 17 6 0 -2.475694 -1.491191 -0.822269 18 1 0 -2.211320 0.917045 1.596533 19 1 0 -4.615709 0.374919 1.832022 20 1 0 -5.656939 -1.367333 0.393558 21 1 0 -4.275510 -2.564141 -1.297549 22 1 0 -1.856730 -1.996474 -1.555811 23 8 0 -0.543115 -0.268939 -0.189356 24 6 0 -0.080420 0.983109 -0.077469 25 1 0 0.411721 1.255415 1.071103 26 1 0 -0.769610 1.819119 -0.247802 27 6 0 1.304017 1.252526 -0.030062 28 1 0 1.513588 2.320555 -0.043406 29 8 0 -1.735322 3.588828 -0.631209 30 1 0 -2.651830 3.686574 -0.337870 31 1 0 -1.721035 3.929182 -1.536478 Solvent Air reopt geom: 1 1 0 -0.607531 4.399324 -1.346587 2 1 0 -0.655036 4.644406 0.157530 3 8 0 -0.465621 3.965740 -0.498556 4 1 0 1.163336 2.266537 -0.338962 5 6 0 1.055197 1.194269 -0.209709 6 1 0 -1.035844 1.594232 -0.445583 7 1 0 0.174513 1.254519 0.893356 8 6 0 -0.307055 0.820164 -0.217970 9 8 0 -0.699901 -0.443564 -0.198817 10 1 0 -1.983842 -2.240328 -1.519200 11 1 0 -4.370249 -2.864753 -1.216563 12 1 0 -5.753184 -1.685274 0.463324 13 1 0 -4.753082 0.100982 1.850936 14 1 0 -2.376696 0.705064 1.574431 15 6 0 -2.603418 -1.738564 -0.790073 16 6 0 -3.938444 -2.079217 -0.612843 17 6 0 -4.715595 -1.414680 0.330566 18 6 0 -4.156338 -0.408583 1.107772 19 6 0 -2.818877 -0.057644 0.948128 20 6 0 -2.075104 -0.726595 -0.008522 21 6 0 2.248496 0.405271 -0.070267 22 6 0 2.259715 -1.003918 -0.046011 23 6 0 3.467786 1.108079 0.009362 24 6 0 3.462489 -1.677147 0.057107 25 1 0 1.336055 -1.555547 -0.110265 26 6 0 4.664269 0.424123 0.109125 27 1 0 3.462855 2.189834 -0.012729 28 6 0 4.660740 -0.968404 0.135055 29 1 0 3.472781 -2.757503 0.074310 30 1 0 5.596272 0.967542 0.166569 31 1 0 5.596038 -1.505341 0.214155 Lowest vibrational frequency (1/cm): -840.1438 Solvent DCE reopt geom: 1 1 0 -1.635760 4.100682 -1.601074 2 1 0 -2.347101 4.123798 -0.247416 3 8 0 -1.566832 3.774748 -0.695300 4 1 0 1.458781 2.280824 -0.095218 5 6 0 1.263085 1.214160 -0.076862 6 1 0 -0.796404 1.755960 -0.306567 7 1 0 0.353316 1.226898 1.023136 8 6 0 -0.109822 0.929771 -0.121982 9 8 0 -0.570119 -0.320119 -0.225214 10 1 0 -1.891318 -2.074909 -1.536754 11 1 0 -4.287551 -2.651726 -1.229108 12 1 0 -5.645226 -1.441816 0.454772 13 1 0 -4.599921 0.327651 1.835945 14 1 0 -2.214745 0.886375 1.547831 15 6 0 -2.497853 -1.560338 -0.804807 16 6 0 -3.839050 -1.874616 -0.625433 17 6 0 -4.601571 -1.193802 0.319487 18 6 0 -4.016355 -0.198304 1.092723 19 6 0 -2.672045 0.125550 0.930636 20 6 0 -1.938973 -0.558822 -0.026240 21 6 0 2.409376 0.345040 0.006948 22 6 0 2.348731 -1.053767 -0.137234 23 6 0 3.655776 0.965358 0.211633 24 6 0 3.512464 -1.799933 -0.076779 25 1 0 1.403638 -1.545846 -0.299735 26 6 0 4.812775 0.209764 0.272278 27 1 0 3.699130 2.040822 0.319134 28 6 0 4.740556 -1.173334 0.129069 29 1 0 3.466573 -2.873780 -0.192012 30 1 0 5.766957 0.692885 0.428800 31 1 0 5.644209 -1.766152 0.174409 Lowest vibrational frequency (1/cm): -814.5009 Solvent HMIMPF6PGP reopt geom: 1 1 0 -1.734316 4.177922 -1.428235 2 1 0 -2.720602 3.740384 -0.358536 3 8 0 -1.799577 3.643816 -0.627825 4 1 0 1.502033 2.271299 -0.215737 5 6 0 1.300710 1.207067 -0.157619 6 1 0 -0.758663 1.747911 -0.406637 7 1 0 0.383608 1.265776 0.940487 8 6 0 -0.074434 0.927563 -0.189987 9 8 0 -0.541948 -0.323838 -0.241065 10 1 0 -1.923582 -2.028059 -1.564732 11 1 0 -4.328547 -2.553597 -1.228383 12 1 0 -5.630471 -1.340473 0.496050 13 1 0 -4.522558 0.379645 1.890179 14 1 0 -2.126680 0.885870 1.572423 15 6 0 -2.506845 -1.511923 -0.815176 16 6 0 -3.852294 -1.797419 -0.619401 17 6 0 -4.583493 -1.114725 0.348263 18 6 0 -3.963038 -0.146356 1.128670 19 6 0 -2.614326 0.148091 0.950211 20 6 0 -1.912964 -0.537020 -0.029660 21 6 0 2.441037 0.336170 -0.031073 22 6 0 2.370490 -1.066697 -0.119222 23 6 0 3.690005 0.955014 0.162371 24 6 0 3.526843 -1.818754 -0.012781 25 1 0 1.422097 -1.555742 -0.271654 26 6 0 4.839438 0.193488 0.269311 27 1 0 3.741040 2.033554 0.227089 28 6 0 4.757232 -1.193657 0.182582 29 1 0 3.473556 -2.896069 -0.083618 30 1 0 5.795711 0.674794 0.418235 31 1 0 5.655257 -1.791013 0.264538 Lowest vibrational frequency (1/cm): -815.9352 Solvent BMIMPF6 reopt geom: 1 1 0 -1.770267 4.244516 -1.264777 2 1 0 -2.903823 3.394198 -0.693307 3 8 0 -1.957624 3.560838 -0.611057 4 1 0 1.542423 2.294345 -0.082742 5 6 0 1.326675 1.231526 -0.078449 6 1 0 -0.728095 1.807209 -0.309560 7 1 0 0.407443 1.243526 1.019146 8 6 0 -0.050360 0.972040 -0.129944 9 8 0 -0.530092 -0.270654 -0.248874 10 1 0 -1.894590 -1.981611 -1.571618 11 1 0 -4.296305 -2.525765 -1.241698 12 1 0 -5.611844 -1.322918 0.480401 13 1 0 -4.519467 0.405385 1.877068 14 1 0 -2.128660 0.930530 1.565238 15 6 0 -2.483871 -1.470371 -0.823349 16 6 0 -3.827403 -1.766215 -0.631212 17 6 0 -4.566215 -1.089415 0.335084 18 6 0 -3.954440 -0.116917 1.117115 19 6 0 -2.607412 0.188084 0.942235 20 6 0 -1.898124 -0.491346 -0.035947 21 6 0 2.455739 0.340112 0.003346 22 6 0 2.365611 -1.057180 -0.138260 23 6 0 3.714764 0.934489 0.206872 24 6 0 3.512864 -1.827795 -0.073316 25 1 0 1.409533 -1.528035 -0.299080 26 6 0 4.855334 0.154595 0.270102 27 1 0 3.780889 2.008906 0.313274 28 6 0 4.753796 -1.226940 0.131193 29 1 0 3.444215 -2.900834 -0.184559 30 1 0 5.819553 0.617502 0.425972 31 1 0 5.644475 -1.838782 0.179774 Lowest vibrational frequency (1/cm): -821.2884 Solvent BMIMPF6GIL reopt geom: 1 1 0 -1.775943 4.304427 -1.213041 2 1 0 -2.900921 3.386851 -0.734958 3 8 0 -1.956060 3.552980 -0.636211 4 1 0 1.536690 2.294757 -0.069821 5 6 0 1.324160 1.231255 -0.066422 6 1 0 -0.731480 1.800996 -0.297550 7 1 0 0.405580 1.240161 1.031179 8 6 0 -0.052053 0.967341 -0.118187 9 8 0 -0.528042 -0.276387 -0.238898 10 1 0 -1.884864 -1.979430 -1.582765 11 1 0 -4.288767 -2.523585 -1.272975 12 1 0 -5.615348 -1.331567 0.448091 13 1 0 -4.531511 0.386508 1.864164 14 1 0 -2.138039 0.912283 1.571911 15 6 0 -2.478387 -1.472612 -0.834839 16 6 0 -3.823485 -1.768697 -0.653937 17 6 0 -4.568515 -1.097871 0.311753 18 6 0 -3.961578 -0.131114 1.104640 19 6 0 -2.613207 0.174160 0.940932 20 6 0 -1.897700 -0.499170 -0.036848 21 6 0 2.455743 0.342717 0.014390 22 6 0 2.369366 -1.054610 -0.129961 23 6 0 3.713163 0.939991 0.219356 24 6 0 3.518737 -1.822298 -0.067390 25 1 0 1.414517 -1.527730 -0.291633 26 6 0 4.855836 0.162968 0.280594 27 1 0 3.776475 2.014356 0.328142 28 6 0 4.758084 -1.218526 0.138249 29 1 0 3.452926 -2.895269 -0.181321 30 1 0 5.818830 0.628161 0.437467 31 1 0 5.650511 -1.828026 0.184957 Lowest vibrational frequency (1/cm): -821.2253 Solvent PCMwater Gibbs free energy, B3LYP/PCMwater geom -692.5824110 Solvent Air Gibbs free energy, B3LYP/PCMwater geom -692.7070856 Solvent Air Gibbs free energy, Reoptimized geom -692.7102480 Solvent DCE Gibbs free energy, B3LYP/PCMwater geom -692.7939327 Solvent DCE Gibbs free energy, Reoptimized geom -692.7956880 Solvent HMIMPF6PGP Gibbs free energy, B3LYP/PCMwater geom -692.7882971 Solvent HMIMPF6PGP Gibbs free energy, Reoptimized geom -692.7873700 Solvent BMIMPF6 Gibbs free energy, B3LYP/PCMwater geom -692.7896689 Solvent BMIMPF6 Gibbs free energy, Reoptimized geom -692.7915840 Solvent BMIMPF6GIL Gibbs free energy, B3LYP/PCMwater geom -692.7914904 Solvent BMIMPF6GIL Gibbs free energy, Reoptimized geom -692.7911540 Solvent Water Gibbs free energy, B3LYP/PCMwater geom -692.7899098 ++++++++++++++++++++++++ Molecule 6a Charge 1 B3LYP/6-31+G(d,p)/PCMWater energy -538.2173180 B3LYP/6-31+G(d,p)/PCMWater coordinates: 1 1 0 -2.816208 2.765920 -0.025879 2 1 0 -4.099066 1.885660 0.088531 3 8 0 -3.150870 1.859572 -0.114206 4 6 0 0.791870 -0.200878 -0.365137 5 6 0 1.683590 -1.208185 0.003074 6 6 0 3.001459 -0.859172 0.314407 7 6 0 3.415961 0.474855 0.241910 8 6 0 2.508927 1.467062 -0.144202 9 6 0 1.185962 1.132494 -0.449305 10 1 0 1.362049 -2.244518 0.034596 11 1 0 3.704580 -1.634639 0.602230 12 1 0 4.441733 0.738427 0.479948 13 1 0 2.826463 2.503401 -0.205834 14 1 0 0.466962 1.887120 -0.750425 15 8 0 -0.525217 -0.519915 -0.741238 16 6 0 -1.361257 -1.036279 0.213094 17 1 0 -0.848084 -1.653097 0.953273 18 6 0 -2.562337 -1.691180 -0.416920 19 1 0 -2.226942 -2.583942 -0.951064 20 1 0 -3.279971 -1.992575 0.348972 21 1 0 -2.203425 -0.097659 1.915668 22 1 0 -3.042678 -1.014165 -1.127574 23 8 0 -1.805285 0.168618 1.066998 24 1 0 -2.419493 0.901567 0.563592 Solvent Air reopt geom: 1 1 0 -2.782854 1.123695 0.755420 2 8 0 -1.856267 1.064178 0.433806 3 1 0 -2.485419 -0.739547 -2.008724 4 1 0 -1.312626 1.585351 1.033535 5 1 0 -3.257213 -1.104049 -0.427284 6 1 0 -2.330395 -2.342764 -1.268384 7 6 0 -2.390803 -1.266464 -1.063105 8 1 0 -0.993495 -1.152389 0.674766 9 6 0 -1.153973 -0.897642 -0.366713 10 8 0 -0.159894 -0.523212 -1.056497 11 1 0 1.314046 1.519611 -1.577116 12 1 0 3.578175 1.976836 -0.642896 13 1 0 4.604541 0.374768 0.938041 14 1 0 3.396227 -1.684934 1.577720 15 1 0 1.155943 -2.152476 0.641018 16 6 0 1.780035 0.842505 -0.876275 17 6 0 3.043119 1.084988 -0.349707 18 6 0 3.618269 0.183435 0.540299 19 6 0 2.938299 -0.972788 0.906311 20 6 0 1.671750 -1.234755 0.394506 21 6 0 1.125773 -0.304710 -0.471145 22 8 0 -4.497344 1.057760 1.108077 23 1 0 -4.869927 0.945083 1.988720 24 1 0 -5.087244 1.666013 0.650134 Lowest vibrational frequency (1/cm): -3.4767 Solvent DCE reopt geom: 1 1 0 -2.421700 0.841517 0.647054 2 8 0 -1.825195 0.120195 1.121228 3 1 0 -3.023520 -0.988677 -1.150669 4 1 0 -2.281821 -0.222440 1.911760 5 1 0 -3.251682 -2.014590 0.290698 6 1 0 -2.199351 -2.550808 -1.022280 7 6 0 -2.540863 -1.680441 -0.462295 8 1 0 -0.841077 -1.685750 0.910025 9 6 0 -1.347428 -1.051576 0.186335 10 8 0 -0.527374 -0.469720 -0.719705 11 1 0 0.533327 1.877562 -0.901905 12 1 0 2.893127 2.464454 -0.391177 13 1 0 4.449452 0.721670 0.433913 14 1 0 3.648025 -1.602605 0.730354 15 1 0 1.304962 -2.187516 0.201279 16 6 0 1.224573 1.130665 -0.537151 17 6 0 2.547970 1.448966 -0.251192 18 6 0 3.421304 0.470475 0.212347 19 6 0 2.970507 -0.834584 0.382436 20 6 0 1.651586 -1.169019 0.092798 21 6 0 0.794306 -0.173878 -0.353980 22 8 0 -3.180467 1.882749 -0.026695 23 1 0 -4.125778 1.941840 0.176348 24 1 0 -2.824161 2.780003 0.054986 Lowest vibrational frequency (1/cm): -8.0867 Solvent HMIMPF6PGP reopt geom: 1 1 0 -2.421995 0.832394 0.640743 2 8 0 -1.804286 0.103955 1.098409 3 1 0 -3.030107 -0.956653 -1.165927 4 1 0 -2.232174 -0.240244 1.901910 5 1 0 -3.260343 -2.016676 0.249266 6 1 0 -2.208694 -2.524067 -1.076815 7 6 0 -2.548326 -1.666986 -0.496032 8 1 0 -0.853240 -1.706243 0.875136 9 6 0 -1.353762 -1.051384 0.166565 10 8 0 -0.519819 -0.478247 -0.742994 11 1 0 0.543799 1.860339 -0.960133 12 1 0 2.894540 2.461705 -0.421183 13 1 0 4.436576 0.739784 0.471635 14 1 0 3.631337 -1.577797 0.803990 15 1 0 1.300177 -2.177187 0.245968 16 6 0 1.229678 1.123065 -0.566611 17 6 0 2.547398 1.449306 -0.264642 18 6 0 3.412832 0.482822 0.236785 19 6 0 2.959564 -0.818413 0.427101 20 6 0 1.646494 -1.160559 0.121207 21 6 0 0.795161 -0.177296 -0.362782 22 8 0 -3.191150 1.861662 0.002420 23 1 0 -4.114630 1.936799 0.279919 24 1 0 -2.810303 2.748412 0.070574 Lowest vibrational frequency (1/cm): -18.2448 Solvent BMIMPF6 reopt geom: 1 1 0 -2.438296 0.833006 0.631214 2 8 0 -1.804816 0.106411 1.084860 3 1 0 -3.020990 -0.930628 -1.185739 4 1 0 -2.218661 -0.240437 1.894102 5 1 0 -3.263456 -1.998923 0.220124 6 1 0 -2.203822 -2.501524 -1.102238 7 6 0 -2.545332 -1.647503 -0.518361 8 1 0 -0.858821 -1.701450 0.860545 9 6 0 -1.355812 -1.036965 0.158529 10 8 0 -0.513289 -0.461925 -0.748541 11 1 0 0.565771 1.870269 -0.953386 12 1 0 2.918461 2.454417 -0.403340 13 1 0 4.444944 0.720091 0.492624 14 1 0 3.621733 -1.592679 0.816782 15 1 0 1.289458 -2.174645 0.246834 16 6 0 1.245170 1.127315 -0.559253 17 6 0 2.563821 1.443988 -0.250871 18 6 0 3.420560 0.470648 0.252449 19 6 0 2.957189 -0.827833 0.438039 20 6 0 1.643259 -1.160272 0.125308 21 6 0 0.800072 -0.170643 -0.360968 22 8 0 -3.221776 1.837638 0.005359 23 1 0 -4.132646 1.904061 0.324035 24 1 0 -2.843999 2.726074 0.066403 Lowest vibrational frequency (1/cm): -7.3415 Solvent BMIMPF6GIL reopt geom: 1 1 0 -2.422488 0.836523 0.632025 2 8 0 -1.804847 0.107670 1.094024 3 1 0 -3.029010 -0.961158 -1.166245 4 1 0 -2.236196 -0.234812 1.896759 5 1 0 -3.260768 -2.013158 0.254325 6 1 0 -2.207003 -2.528369 -1.067572 7 6 0 -2.547841 -1.668107 -0.492260 8 1 0 -0.853659 -1.702052 0.878988 9 6 0 -1.354921 -1.048452 0.169846 10 8 0 -0.519648 -0.478449 -0.743053 11 1 0 0.541612 1.862993 -0.950835 12 1 0 2.892914 2.463087 -0.413341 13 1 0 4.437177 0.738206 0.470467 14 1 0 3.632925 -1.581042 0.795661 15 1 0 1.300552 -2.178835 0.238887 16 6 0 1.228502 1.124114 -0.562021 17 6 0 2.546592 1.449780 -0.260601 18 6 0 3.413221 0.481664 0.235846 19 6 0 2.960534 -0.820516 0.422067 20 6 0 1.647132 -1.161952 0.116670 21 6 0 0.794561 -0.177357 -0.362916 22 8 0 -3.187430 1.862303 -0.006615 23 1 0 -4.111680 1.926899 0.271849 24 1 0 -2.811508 2.749514 0.082556 Lowest vibrational frequency (1/cm): -30.3877 Solvent Water reopt geom: 1 1 0 -2.449114 0.866253 0.600990 2 8 0 -1.815548 0.128874 1.081437 3 1 0 -3.011194 -0.922388 -1.188065 4 1 0 -2.271269 -0.216890 1.867291 5 1 0 -3.264238 -1.974972 0.224341 6 1 0 -2.181468 -2.487946 -1.076604 7 6 0 -2.538298 -1.629719 -0.509097 8 1 0 -0.864250 -1.668419 0.878189 9 6 0 -1.366512 -0.999676 0.185289 10 8 0 -0.510560 -0.428212 -0.737251 11 1 0 0.611868 1.878728 -0.990957 12 1 0 2.978789 2.427503 -0.475281 13 1 0 4.478108 0.685018 0.452825 14 1 0 3.608450 -1.600696 0.843655 15 1 0 1.262745 -2.149682 0.303475 16 6 0 1.278563 1.130723 -0.585417 17 6 0 2.605808 1.428438 -0.295059 18 6 0 3.446987 0.451080 0.226797 19 6 0 2.957527 -0.832331 0.449041 20 6 0 1.635042 -1.146139 0.153294 21 6 0 0.807029 -0.153249 -0.354076 22 8 0 -3.209327 1.838357 -0.016610 23 1 0 -4.148662 1.707417 0.171390 24 1 0 -2.991752 2.716418 0.324912 Lowest vibrational frequency (1/cm): -0.0008 Solvent PCMwater Gibbs free energy, B3LYP/PCMwater geom -538.0560840 Solvent Air Gibbs free energy, B3LYP/PCMwater geom -538.1311887 Solvent Air Gibbs free energy, Reoptimized geom -538.1453340 Solvent DCE Gibbs free energy, B3LYP/PCMwater geom -538.2252732 Solvent DCE Gibbs free energy, Reoptimized geom -538.2270710 Solvent HMIMPF6PGP Gibbs free energy, B3LYP/PCMwater geom -538.2251143 Solvent HMIMPF6PGP Gibbs free energy, Reoptimized geom -538.2263660 Solvent BMIMPF6 Gibbs free energy, B3LYP/PCMwater geom -538.2281795 Solvent BMIMPF6 Gibbs free energy, Reoptimized geom -538.2289720 Solvent BMIMPF6GIL Gibbs free energy, B3LYP/PCMwater geom -538.2286439 Solvent BMIMPF6GIL Gibbs free energy, Reoptimized geom -538.2309880 Solvent Water Gibbs free energy, B3LYP/PCMwater geom -538.2366427 Solvent Water Gibbs free energy, Reoptimized geom -538.2380050 ++++++++++++++++++++++++ Molecule t89a Charge 1 B3LYP/6-31+G(d,p)/PCMWater energy -538.2111318 B3LYP/6-31+G(d,p)/PCMWater coordinates: 1 1 0 -1.204055 0.974803 0.070182 2 8 0 -2.042264 -0.995912 1.551667 3 1 0 -3.668844 -0.280277 -0.469244 4 1 0 -2.736925 -0.321670 1.710871 5 1 0 -3.686814 -2.055870 -0.498226 6 1 0 -2.700076 -1.181409 -1.683878 7 6 0 -3.059505 -1.167067 -0.655466 8 1 0 -1.142868 -2.016117 0.104156 9 6 0 -1.932666 -1.295324 0.295315 10 8 0 -0.788688 0.223270 -0.427018 11 1 0 0.637110 1.526616 1.447440 12 1 0 3.089575 1.323971 1.741812 13 1 0 4.410638 -0.180605 0.262914 14 1 0 3.260598 -1.472071 -1.528722 15 1 0 0.799979 -1.246472 -1.844594 16 6 0 1.212189 0.873829 0.798773 17 6 0 2.596097 0.755182 0.959912 18 6 0 3.337354 -0.090382 0.129403 19 6 0 2.691024 -0.817450 -0.876472 20 6 0 1.311060 -0.701387 -1.057565 21 6 0 0.587755 0.144809 -0.215042 22 8 0 -2.451764 1.744046 1.077816 23 1 0 -3.094754 2.299566 0.612096 24 1 0 -2.166512 2.265219 1.843563 Solvent Air reopt geom: 1 1 0 -2.655324 2.373546 1.970123 2 1 0 -3.603148 2.273119 0.772655 3 8 0 -2.867171 1.824370 1.205463 4 6 0 0.661877 0.107377 -0.244171 5 6 0 1.355703 -0.689489 -1.139332 6 6 0 2.727417 -0.833882 -0.968474 7 6 0 3.379289 -0.183295 0.073823 8 6 0 2.659687 0.615334 0.954909 9 6 0 1.284619 0.760202 0.807145 10 1 0 0.839978 -1.164503 -1.961990 11 1 0 3.287009 -1.446931 -1.660566 12 1 0 4.446974 -0.294733 0.196083 13 1 0 3.163987 1.124983 1.763515 14 1 0 0.717430 1.373098 1.495431 15 8 0 -0.732775 0.217170 -0.435170 16 6 0 -1.862328 -1.172133 0.370201 17 1 0 -1.065219 -1.905458 0.320968 18 6 0 -2.937033 -1.203754 -0.647439 19 1 0 -2.531896 -1.352175 -1.643446 20 1 0 -3.571308 -2.062507 -0.403303 21 1 0 -2.746151 -0.031071 1.598272 22 1 0 -3.555394 -0.308341 -0.622598 23 8 0 -2.068326 -0.741372 1.570381 24 1 0 -1.070253 1.029744 -0.022788 Lowest vibrational frequency (1/cm): -77.1398 Solvent DCE reopt geom: 1 1 0 -2.203352 2.359810 1.852641 2 1 0 -3.077779 2.397660 0.589803 3 8 0 -2.477336 1.829322 1.091469 4 6 0 0.635551 0.198046 -0.232687 5 6 0 1.349548 -0.620590 -1.102261 6 6 0 2.718958 -0.771700 -0.924312 7 6 0 3.375387 -0.109743 0.109756 8 6 0 2.649488 0.706761 0.970156 9 6 0 1.276594 0.862029 0.808563 10 1 0 0.832956 -1.121444 -1.909721 11 1 0 3.274933 -1.406293 -1.601501 12 1 0 4.441947 -0.228258 0.241953 13 1 0 3.149164 1.226405 1.776743 14 1 0 0.712547 1.493333 1.482714 15 8 0 -0.721869 0.309561 -0.439552 16 6 0 -2.059724 -1.379200 0.382029 17 1 0 -1.217859 -2.051437 0.262212 18 6 0 -3.083345 -1.268951 -0.650124 19 1 0 -2.641417 -1.300506 -1.641686 20 1 0 -3.692288 -2.178267 -0.537179 21 1 0 -2.936827 -0.304446 1.659585 22 1 0 -3.730977 -0.403862 -0.521679 23 8 0 -2.199306 -0.945605 1.571736 24 1 0 -1.117349 1.016673 0.111036 Lowest vibrational frequency (1/cm): -72.9072 Solvent HMIMPF6PGP reopt geom: 1 1 0 -2.007750 2.250576 1.919060 2 1 0 -2.990172 2.379204 0.747292 3 8 0 -2.371309 1.767127 1.166001 4 6 0 0.626473 0.197208 -0.268425 5 6 0 1.363354 -0.681551 -1.056898 6 6 0 2.729622 -0.809309 -0.840453 7 6 0 3.362336 -0.066059 0.152185 8 6 0 2.615290 0.811324 0.930455 9 6 0 1.246120 0.946065 0.728081 10 1 0 0.866854 -1.246065 -1.834433 11 1 0 3.302556 -1.490494 -1.455399 12 1 0 4.426348 -0.167805 0.315032 13 1 0 3.096145 1.396465 1.703035 14 1 0 0.664223 1.630028 1.332142 15 8 0 -0.723914 0.291519 -0.510953 16 6 0 -2.086318 -1.421597 0.317043 17 1 0 -1.265928 -2.104376 0.128344 18 6 0 -3.151852 -1.239135 -0.660038 19 1 0 -2.752848 -1.204940 -1.670019 20 1 0 -3.760257 -2.152475 -0.586121 21 1 0 -2.859965 -0.359502 1.666344 22 1 0 -3.784712 -0.381211 -0.440938 23 8 0 -2.151284 -1.022862 1.522157 24 1 0 -1.135366 0.987160 0.046199 Lowest vibrational frequency (1/cm): -82.3274 Solvent BMIMPF6GIL reopt geom: 1 1 0 -1.994821 2.255460 1.915954 2 1 0 -2.970888 2.385652 0.738928 3 8 0 -2.358475 1.771130 1.163524 4 6 0 0.635285 0.203731 -0.265320 5 6 0 1.372369 -0.674591 -1.055094 6 6 0 2.738791 -0.803581 -0.840305 7 6 0 3.373421 -0.062079 0.152613 8 6 0 2.627110 0.814670 0.932561 9 6 0 1.257822 0.950888 0.731465 10 1 0 0.874489 -1.239261 -1.831708 11 1 0 3.310347 -1.485020 -1.456404 12 1 0 4.437534 -0.164884 0.314518 13 1 0 3.108812 1.398519 1.705708 14 1 0 0.677342 1.634442 1.337368 15 8 0 -0.713098 0.298868 -0.507266 16 6 0 -2.114690 -1.441439 0.317322 17 1 0 -1.295271 -2.124521 0.124929 18 6 0 -3.171273 -1.239991 -0.663471 19 1 0 -2.763663 -1.198521 -1.669980 20 1 0 -3.785093 -2.151228 -0.605847 21 1 0 -2.886125 -0.382899 1.670366 22 1 0 -3.800139 -0.380712 -0.438960 23 8 0 -2.174355 -1.041872 1.520989 24 1 0 -1.127787 0.986539 0.057804 Lowest vibrational frequency (1/cm): -75.9156 Solvent Water reopt geom: 1 1 0 -1.705564 2.296065 1.701536 2 1 0 -2.698579 2.610647 0.581176 3 8 0 -2.251549 1.879208 1.023792 4 6 0 0.605697 0.225361 -0.331737 5 6 0 1.405376 -0.569123 -1.151627 6 6 0 2.759029 -0.702467 -0.869826 7 6 0 3.323506 -0.050656 0.223905 8 6 0 2.516726 0.738100 1.037633 9 6 0 1.159308 0.878528 0.768749 10 1 0 0.961295 -1.069500 -2.001445 11 1 0 3.375862 -1.318217 -1.510890 12 1 0 4.378046 -0.156158 0.437806 13 1 0 2.941951 1.249647 1.890934 14 1 0 0.531674 1.492177 1.400782 15 8 0 -0.725101 0.326108 -0.645102 16 6 0 -2.125731 -1.516869 0.347137 17 1 0 -1.321638 -2.196424 0.087282 18 6 0 -3.251731 -1.313666 -0.547564 19 1 0 -2.908260 -1.232062 -1.576400 20 1 0 -3.830026 -2.247513 -0.489265 21 1 0 -2.756118 -0.423661 1.745051 22 1 0 -3.884642 -0.480907 -0.252406 23 8 0 -2.055467 -1.073330 1.530594 24 1 0 -1.186423 0.964010 -0.050423 Lowest vibrational frequency (1/cm): -89.9999 Solvent PCMwater Gibbs free energy, B3LYP/PCMwater geom -538.0501020 Solvent Air Gibbs free energy, B3LYP/PCMwater geom -538.1328925 Solvent Air Gibbs free energy, Reoptimized geom -538.1351290 Solvent DCE Gibbs free energy, B3LYP/PCMwater geom -538.2218281 Solvent DCE Gibbs free energy, Reoptimized geom -538.2245320 Solvent HMIMPF6PGP Gibbs free energy, B3LYP/PCMwater geom -538.2206392 Solvent HMIMPF6PGP Gibbs free energy, Reoptimized geom -538.2231030 Solvent BMIMPF6 Gibbs free energy, B3LYP/PCMwater geom -538.2229955 Solvent BMIMPF6GIL Gibbs free energy, B3LYP/PCMwater geom -538.2238648 Solvent BMIMPF6GIL Gibbs free energy, Reoptimized geom -538.2273680 Solvent Water Gibbs free energy, B3LYP/PCMwater geom -538.2282288 Solvent Water Gibbs free energy, Reoptimized geom -538.2325710 ++++++++++++++++++++++++ Molecule t1011c Charge 1 B3LYP/6-31+G(d,p)/PCMWater energy -692.8040925 B3LYP/6-31+G(d,p)/PCMWater coordinates: 1 1 0 1.835250 -2.447982 1.878632 2 1 0 0.516078 -1.654139 2.037561 3 8 0 0.974946 -2.285596 1.459616 4 1 0 1.663395 -2.251084 -0.833865 5 6 0 1.265343 -1.308388 -0.467820 6 1 0 -0.669628 -2.166323 -0.569665 7 1 0 -0.277231 -0.935499 -1.784131 8 6 0 -0.196069 -1.188985 -0.710832 9 8 0 -0.792495 -0.203917 0.107509 10 1 0 -2.023242 1.446788 1.587061 11 1 0 -4.430711 2.063244 1.457336 12 1 0 -5.898202 1.007806 -0.262946 13 1 0 -4.931044 -0.656801 -1.841036 14 1 0 -2.553855 -1.266835 -1.721560 15 6 0 -2.672882 0.997189 0.842923 16 6 0 -4.022495 1.335227 0.762624 17 6 0 -4.847265 0.743248 -0.203195 18 6 0 -4.304206 -0.189653 -1.087319 19 6 0 -2.948717 -0.540295 -1.021576 20 6 0 -2.139990 0.059646 -0.051636 21 6 0 2.219130 -0.281654 -0.243065 22 6 0 1.874220 1.062199 0.077000 23 6 0 3.592389 -0.628366 -0.396709 24 6 0 2.872427 2.013577 0.218130 25 1 0 0.834209 1.330138 0.204164 26 6 0 4.580389 0.332050 -0.248281 27 1 0 3.858281 -1.652448 -0.640131 28 6 0 4.219463 1.651782 0.059200 29 1 0 2.612316 3.039777 0.453946 30 1 0 5.624322 0.065930 -0.372049 31 1 0 4.992643 2.405152 0.174861 Solvent Air reopt geom: 1 1 0 4.975645 2.398099 0.027870 2 1 0 5.628138 0.034109 -0.284740 3 1 0 2.595698 3.038367 0.165165 4 6 0 4.211778 1.635542 -0.042045 5 1 0 3.885714 -1.703137 -0.460301 6 6 0 4.583994 0.302716 -0.215731 7 1 0 0.840534 1.312951 0.018461 8 6 0 2.865837 2.000085 0.036784 9 6 0 3.607755 -0.667892 -0.309608 10 6 0 1.881247 1.037509 -0.049301 11 6 0 2.237988 -0.319569 -0.230458 12 6 0 -2.129399 -0.026792 0.029875 13 6 0 -2.879359 -0.451996 -1.057159 14 6 0 -4.214116 -0.058589 -1.146771 15 6 0 -4.784765 0.742229 -0.169699 16 6 0 -4.014980 1.158074 0.913204 17 6 0 -2.686064 0.776735 1.018291 18 1 0 -2.461627 -1.078543 -1.830825 19 1 0 -4.802469 -0.388382 -1.991499 20 1 0 -5.819912 1.041323 -0.247898 21 1 0 -4.449634 1.783181 1.680595 22 1 0 -2.078876 1.095687 1.854168 23 8 0 -0.786089 -0.357940 0.217922 24 6 0 -0.166159 -1.200274 -0.724931 25 1 0 -0.200246 -0.777947 -1.739725 26 1 0 -0.649867 -2.178884 -0.757499 27 6 0 1.283220 -1.362340 -0.390617 28 1 0 1.687855 -2.317197 -0.702168 29 8 0 0.883654 -2.103036 1.456120 30 1 0 0.161796 -1.512878 1.731848 31 1 0 1.619479 -1.955424 2.065423 Lowest vibrational frequency (1/cm): -126.2019 Solvent DCE reopt geom: 1 1 0 4.991075 2.367393 0.156128 2 1 0 5.603003 0.022592 -0.335360 3 1 0 2.623263 3.027019 0.381922 4 6 0 4.215011 1.622011 0.044123 5 1 0 3.826521 -1.676845 -0.595946 6 6 0 4.563855 0.300390 -0.231286 7 1 0 0.842568 1.342250 0.143905 8 6 0 2.876601 1.997192 0.173572 9 6 0 3.572295 -0.648387 -0.375269 10 6 0 1.876251 1.056187 0.038611 11 6 0 2.209874 -0.288812 -0.243575 12 6 0 -2.144372 0.043589 -0.024279 13 6 0 -2.927949 -0.507604 -1.033465 14 6 0 -4.274061 -0.153654 -1.116369 15 6 0 -4.835448 0.734974 -0.210090 16 6 0 -4.037936 1.277854 0.795867 17 6 0 -2.697620 0.936511 0.893217 18 1 0 -2.515238 -1.200764 -1.750605 19 1 0 -4.880535 -0.583625 -1.902422 20 1 0 -5.880384 1.002967 -0.283046 21 1 0 -4.461267 1.971448 1.510150 22 1 0 -2.071217 1.351633 1.670995 23 8 0 -0.806946 -0.228887 0.147111 24 6 0 -0.203190 -1.184930 -0.694715 25 1 0 -0.266119 -0.897378 -1.756902 26 1 0 -0.684797 -2.159096 -0.597928 27 6 0 1.249054 -1.316658 -0.440142 28 1 0 1.642332 -2.254361 -0.811856 29 8 0 1.000177 -2.206737 1.456566 30 1 0 0.540795 -1.549669 2.003697 31 1 0 1.881173 -2.300815 1.852135 Lowest vibrational frequency (1/cm): -135.7208 Solvent HMIMPF6PGP reopt geom: 1 1 0 4.989700 2.367159 0.213085 2 1 0 5.595208 0.036396 -0.345506 3 1 0 2.625688 3.028367 0.461499 4 6 0 4.211173 1.627547 0.081921 5 1 0 3.813561 -1.649849 -0.651338 6 6 0 4.556853 0.312999 -0.231671 7 1 0 0.838242 1.355773 0.181287 8 6 0 2.874255 2.003637 0.224692 9 6 0 3.563295 -0.627426 -0.400651 10 6 0 1.870864 1.070548 0.067361 11 6 0 2.200127 -0.268635 -0.253943 12 6 0 -2.150274 0.074082 -0.044340 13 6 0 -2.948662 -0.538026 -1.005687 14 6 0 -4.297605 -0.194897 -1.085341 15 6 0 -4.847773 0.742528 -0.222697 16 6 0 -4.035902 1.345834 0.735993 17 6 0 -2.692595 1.016158 0.829439 18 1 0 -2.545231 -1.269741 -1.689027 19 1 0 -4.915361 -0.671862 -1.834619 20 1 0 -5.895074 1.001667 -0.292962 21 1 0 -4.450593 2.077654 1.416377 22 1 0 -2.054928 1.477982 1.570956 23 8 0 -0.808524 -0.180919 0.119212 24 6 0 -0.213236 -1.175860 -0.678154 25 1 0 -0.309561 -0.953109 -1.755340 26 1 0 -0.680176 -2.149401 -0.517666 27 6 0 1.243728 -1.285422 -0.478402 28 1 0 1.633922 -2.216048 -0.869642 29 8 0 1.073151 -2.324336 1.451047 30 1 0 0.612608 -1.731420 2.062920 31 1 0 1.969888 -2.405589 1.805943 Lowest vibrational frequency (1/cm): -116.3816 Solvent BMIMPF6 reopt geom: 1 1 0 5.001387 2.356919 0.235146 2 1 0 5.599227 0.029658 -0.345341 3 1 0 2.639972 3.025214 0.486706 4 6 0 4.220247 1.621724 0.095166 5 1 0 3.810986 -1.646785 -0.670013 6 6 0 4.561728 0.309041 -0.230877 7 1 0 0.846124 1.363213 0.186488 8 6 0 2.884440 2.001942 0.239725 9 6 0 3.564990 -0.625636 -0.410620 10 6 0 1.877692 1.074913 0.071271 11 6 0 2.202353 -0.262999 -0.262932 12 6 0 -2.150074 0.081615 -0.055776 13 6 0 -2.954959 -0.545955 -1.001824 14 6 0 -4.306695 -0.211538 -1.071002 15 6 0 -4.853578 0.732420 -0.213176 16 6 0 -4.035262 1.351335 0.730080 17 6 0 -2.689129 1.030473 0.812992 18 1 0 -2.553893 -1.282550 -1.681292 19 1 0 -4.929399 -0.700336 -1.808479 20 1 0 -5.903106 0.984579 -0.275329 21 1 0 -4.447104 2.088328 1.406623 22 1 0 -2.046259 1.503929 1.542578 23 8 0 -0.805835 -0.162958 0.097309 24 6 0 -0.211454 -1.168063 -0.687820 25 1 0 -0.313664 -0.960851 -1.767969 26 1 0 -0.676406 -2.140235 -0.513070 27 6 0 1.245530 -1.274100 -0.497565 28 1 0 1.634179 -2.206297 -0.886400 29 8 0 1.082725 -2.341762 1.455992 30 1 0 0.560933 -1.778637 2.045513 31 1 0 1.971073 -2.350814 1.838644 Lowest vibrational frequency (1/cm): -101.6539 Solvent BMIMPF6GIL reopt geom: 1 1 0 4.992581 2.364229 0.221100 2 1 0 5.595570 0.034838 -0.345972 3 1 0 2.629362 3.027128 0.472831 4 6 0 4.213222 1.625941 0.087257 5 1 0 3.811672 -1.648514 -0.657398 6 6 0 4.557496 0.312178 -0.231230 7 1 0 0.840076 1.357870 0.186061 8 6 0 2.876679 2.003057 0.231835 9 6 0 3.562944 -0.626597 -0.403443 10 6 0 1.872271 1.071776 0.070958 11 6 0 2.199996 -0.266728 -0.255589 12 6 0 -2.151008 0.077141 -0.048544 13 6 0 -2.951754 -0.541786 -1.003858 14 6 0 -4.301660 -0.201696 -1.080746 15 6 0 -4.850939 0.739504 -0.221417 16 6 0 -4.036859 1.349764 0.731141 17 6 0 -2.692557 1.023161 0.821818 18 1 0 -2.548953 -1.276337 -1.684518 19 1 0 -4.920959 -0.684062 -1.825347 20 1 0 -5.899037 0.996195 -0.289543 21 1 0 -4.450590 2.084605 1.408924 22 1 0 -2.053313 1.490262 1.558688 23 8 0 -0.808984 -0.174244 0.112253 24 6 0 -0.213557 -1.173032 -0.680695 25 1 0 -0.311457 -0.955683 -1.758941 26 1 0 -0.679834 -2.146003 -0.515316 27 6 0 1.243215 -1.281356 -0.484121 28 1 0 1.632721 -2.212472 -0.874866 29 8 0 1.073125 -2.329890 1.455063 30 1 0 0.623937 -1.729530 2.068057 31 1 0 1.973362 -2.413931 1.800304 Lowest vibrational frequency (1/cm): -125.3837 Solvent Water reopt geom: 1 1 0 5.047801 2.295138 0.343855 2 1 0 5.605547 -0.013865 -0.338438 3 1 0 2.699735 2.996412 0.620100 4 6 0 4.253802 1.582164 0.167583 5 1 0 3.785814 -1.640576 -0.743410 6 6 0 4.573000 0.279286 -0.216376 7 1 0 0.875522 1.384781 0.237389 8 6 0 2.924752 1.981310 0.326343 9 6 0 3.560139 -0.626814 -0.442061 10 6 0 1.901546 1.083316 0.111221 11 6 0 2.202830 -0.244735 -0.283067 12 6 0 -2.169449 0.118419 -0.093650 13 6 0 -2.988148 -0.590564 -0.968354 14 6 0 -4.350435 -0.296870 -1.010029 15 6 0 -4.894715 0.687529 -0.196547 16 6 0 -4.061928 1.390191 0.672816 17 6 0 -2.705139 1.110261 0.728242 18 1 0 -2.589714 -1.359666 -1.611962 19 1 0 -4.983748 -0.850775 -1.690029 20 1 0 -5.952564 0.906828 -0.236587 21 1 0 -4.470716 2.160518 1.312876 22 1 0 -2.050927 1.648457 1.400203 23 8 0 -0.814198 -0.084694 0.032724 24 6 0 -0.222333 -1.123869 -0.711817 25 1 0 -0.345938 -0.967916 -1.798916 26 1 0 -0.680712 -2.088830 -0.488372 27 6 0 1.233695 -1.228226 -0.554238 28 1 0 1.608386 -2.161081 -0.954728 29 8 0 1.124904 -2.377861 1.467672 30 1 0 0.662892 -1.742766 2.030874 31 1 0 2.047069 -2.329713 1.751430 Lowest vibrational frequency (1/cm): -85.4723 Solvent PCMwater Gibbs free energy, B3LYP/PCMwater geom -692.5919580 Solvent Air Gibbs free energy, B3LYP/PCMwater geom -692.7104109 Solvent Air Gibbs free energy, Reoptimized geom -692.7102520 Solvent DCE Gibbs free energy, B3LYP/PCMwater geom -692.7999443 Solvent DCE Gibbs free energy, Reoptimized geom -692.8007040 Solvent HMIMPF6PGP Gibbs free energy, B3LYP/PCMwater geom -692.7950288 Solvent HMIMPF6PGP Gibbs free energy, Reoptimized geom -692.7958740 Solvent BMIMPF6 Gibbs free energy, B3LYP/PCMwater geom -692.7966473 Solvent BMIMPF6 Gibbs free energy, Reoptimized geom -692.7984110 Solvent BMIMPF6GIL Gibbs free energy, B3LYP/PCMwater geom -692.7982507 Solvent BMIMPF6GIL Gibbs free energy, Reoptimized geom -692.7989220 Solvent Water Gibbs free energy, B3LYP/PCMwater geom -692.7972411 Solvent Water Gibbs free energy, Reoptimized geom -692.8000730 ++++++++++++++++++++++++ Molecule 10a Charge 1 B3LYP/6-31+G(d,p)/PCMWater energy -461.7433695 B3LYP/6-31+G(d,p)/PCMWater coordinates: 1 6 0 0.475394 0.070707 0.144401 2 6 0 1.114550 -1.152341 -0.072273 3 6 0 2.507799 -1.171402 -0.221207 4 6 0 3.251044 0.007828 -0.153615 5 6 0 2.592351 1.224730 0.065949 6 6 0 1.206668 1.262071 0.214864 7 1 0 0.558548 -2.081019 -0.123227 8 1 0 3.005157 -2.121919 -0.389268 9 1 0 4.329912 -0.017609 -0.269292 10 1 0 3.158307 2.149815 0.120914 11 1 0 0.683419 2.197528 0.385708 12 8 0 -0.892087 0.197062 0.320301 13 6 0 -1.734409 -0.940393 0.121177 14 1 0 -1.562866 -1.716492 0.874763 15 1 0 -1.586804 -1.359266 -0.879784 16 6 0 -3.136036 -0.404537 0.293463 17 1 0 -3.338472 -0.047413 1.302040 18 1 0 -3.908010 -1.077566 -0.071283 19 8 0 -3.193858 0.803391 -0.613921 20 1 0 -2.350110 1.306033 -0.497493 21 1 0 -3.965695 1.384301 -0.460669 Solvent Air reopt geom: 1 1 0 -3.727505 1.476760 0.888953 2 1 0 -1.355698 0.613122 0.880173 3 8 0 -2.979699 1.112118 0.404426 4 1 0 -3.935995 -0.275639 -0.846487 5 1 0 -3.601972 -0.838574 0.810308 6 6 0 -3.229406 -0.232692 -0.016738 7 1 0 -1.551034 -0.253629 -1.413316 8 1 0 -1.775527 -1.799271 -0.523553 9 6 0 -1.872741 -0.720353 -0.486304 10 8 0 -0.934055 -0.239730 0.581853 11 1 0 0.276947 1.811984 -0.634975 12 1 0 2.711312 1.961517 -1.096876 13 1 0 4.209960 0.105673 -0.447849 14 1 0 3.299439 -1.895748 0.682045 15 1 0 0.863049 -2.041605 1.176548 16 6 0 0.945061 1.009183 -0.353598 17 6 0 2.310826 1.084345 -0.609531 18 6 0 3.151281 0.038756 -0.242348 19 6 0 2.641513 -1.089470 0.391549 20 6 0 1.281151 -1.185214 0.667757 21 6 0 0.487896 -0.128025 0.279511 Lowest vibrational frequency (1/cm): -2.2413 Solvent DCE reopt geom: 1 1 0 -4.070908 1.266647 -0.545381 2 1 0 -2.469172 1.344072 -0.593932 3 8 0 -3.249084 0.748336 -0.677731 4 1 0 -3.872299 -1.105099 0.033447 5 1 0 -3.292996 0.040101 1.298725 6 6 0 -3.110375 -0.389671 0.318873 7 1 0 -1.578500 -1.340563 -0.851762 8 1 0 -1.542925 -1.678520 0.896680 9 6 0 -1.715167 -0.908333 0.141165 10 8 0 -0.867960 0.221044 0.323004 11 1 0 0.730645 2.187799 0.456414 12 1 0 3.190270 2.115135 0.188553 13 1 0 4.328339 -0.044151 -0.268481 14 1 0 2.982557 -2.115780 -0.448877 15 1 0 0.546052 -2.052109 -0.182073 16 6 0 1.236911 1.253322 0.255204 17 6 0 2.614393 1.203094 0.104836 18 6 0 3.254116 -0.008340 -0.151226 19 6 0 2.498528 -1.168286 -0.252526 20 6 0 1.112583 -1.136458 -0.103104 21 6 0 0.489794 0.081271 0.149739 Lowest vibrational frequency (1/cm): -24.5322 Solvent HMIMPF6PGP reopt geom: 1 1 0 -4.183150 1.151952 -0.608499 2 1 0 -2.614037 1.430383 -0.573218 3 8 0 -3.300104 0.738249 -0.683220 4 1 0 -3.847052 -1.114869 0.059640 5 1 0 -3.271397 0.056677 1.299512 6 6 0 -3.098294 -0.376003 0.319265 7 1 0 -1.561902 -1.279201 -0.877882 8 1 0 -1.534861 -1.675354 0.857696 9 6 0 -1.701041 -0.878530 0.128115 10 8 0 -0.846426 0.234969 0.351473 11 1 0 0.767348 2.189667 0.469742 12 1 0 3.224055 2.098840 0.184130 13 1 0 4.343293 -0.068954 -0.277855 14 1 0 2.981011 -2.130683 -0.446187 15 1 0 0.547421 -2.048685 -0.163497 16 6 0 1.265246 1.251015 0.267194 17 6 0 2.641047 1.190747 0.106987 18 6 0 3.270316 -0.025300 -0.152340 19 6 0 2.505316 -1.179381 -0.247805 20 6 0 1.120907 -1.137062 -0.089318 21 6 0 0.507106 0.085033 0.167615 Lowest vibrational frequency (1/cm): -0.0001 Solvent BMIMPF6 reopt geom: 1 1 0 -4.181303 1.132779 -0.646590 2 1 0 -2.629655 1.460868 -0.520586 3 8 0 -3.283124 0.748956 -0.680969 4 1 0 -3.845306 -1.108910 0.033653 5 1 0 -3.284197 0.047652 1.292900 6 6 0 -3.098741 -0.373922 0.310063 7 1 0 -1.551677 -1.270234 -0.876662 8 1 0 -1.544892 -1.684178 0.855191 9 6 0 -1.700832 -0.879951 0.131723 10 8 0 -0.842714 0.227760 0.374967 11 1 0 0.765952 2.186655 0.472843 12 1 0 3.220942 2.101252 0.167852 13 1 0 4.341968 -0.065306 -0.296422 14 1 0 2.983249 -2.131107 -0.446590 15 1 0 0.551375 -2.053863 -0.143876 16 6 0 1.265075 1.248553 0.270547 17 6 0 2.639712 1.191305 0.099234 18 6 0 3.269994 -0.024012 -0.161643 19 6 0 2.506866 -1.180322 -0.247238 20 6 0 1.123725 -1.140916 -0.077571 21 6 0 0.508385 0.080451 0.180721 Lowest vibrational frequency (1/cm): -19.4409 Solvent BMIMPF6GIL reopt geom: 1 1 0 -4.199792 1.130722 -0.621558 2 1 0 -2.638891 1.441115 -0.573741 3 8 0 -3.308180 0.733652 -0.687683 4 1 0 -3.843709 -1.115758 0.069927 5 1 0 -3.267894 0.065971 1.299313 6 6 0 -3.096717 -0.372268 0.321231 7 1 0 -1.561565 -1.273190 -0.878181 8 1 0 -1.533608 -1.672090 0.856606 9 6 0 -1.699696 -0.873958 0.128478 10 8 0 -0.842243 0.237609 0.353323 11 1 0 0.773515 2.189409 0.474260 12 1 0 3.230189 2.095763 0.188688 13 1 0 4.346612 -0.072925 -0.277690 14 1 0 2.980920 -2.132374 -0.450347 15 1 0 0.547264 -2.047259 -0.167292 16 6 0 1.270237 1.250395 0.270332 17 6 0 2.645960 1.188525 0.109897 18 6 0 3.273656 -0.027969 -0.151964 19 6 0 2.506695 -1.180734 -0.249769 20 6 0 1.122321 -1.136799 -0.091002 21 6 0 0.509726 0.085673 0.168717 Lowest vibrational frequency (1/cm): -23.0899 Solvent Water reopt geom: 1 1 0 -4.293329 1.029830 -0.664318 2 1 0 -2.757167 1.353970 -0.810045 3 8 0 -3.409519 0.627774 -0.764785 4 1 0 -3.818694 -1.128351 0.228934 5 1 0 -3.238121 0.207664 1.278865 6 6 0 -3.093490 -0.332409 0.349084 7 1 0 -1.554453 -1.233833 -0.837137 8 1 0 -1.529683 -1.621999 0.897480 9 6 0 -1.693508 -0.827283 0.165817 10 8 0 -0.816669 0.272897 0.392765 11 1 0 0.838009 2.181355 0.597131 12 1 0 3.289252 2.058854 0.281578 13 1 0 4.361582 -0.103168 -0.306072 14 1 0 2.955779 -2.127315 -0.563546 15 1 0 0.527325 -2.013513 -0.246489 16 6 0 1.315713 1.244876 0.343263 17 6 0 2.688236 1.166979 0.164806 18 6 0 3.291246 -0.045932 -0.165030 19 6 0 2.501602 -1.178656 -0.310217 20 6 0 1.119887 -1.118718 -0.132932 21 6 0 0.530807 0.100485 0.192396 Lowest vibrational frequency (1/cm): 0.0010 Solvent PCMwater Gibbs free energy, B3LYP/PCMwater geom -461.6003040 Solvent Air Gibbs free energy, B3LYP/PCMwater geom -461.6408073 Solvent Air Gibbs free energy, Reoptimized geom -461.6542470 Solvent DCE Gibbs free energy, B3LYP/PCMwater geom -461.7426638 Solvent DCE Gibbs free energy, Reoptimized geom -461.7431380 Solvent HMIMPF6PGP Gibbs free energy, B3LYP/PCMwater geom -461.7426117 Solvent HMIMPF6PGP Gibbs free energy, Reoptimized geom -461.7424770 Solvent BMIMPF6 Gibbs free energy, B3LYP/PCMwater geom -461.7460068 Solvent BMIMPF6 Gibbs free energy, Reoptimized geom -461.7459330 Solvent BMIMPF6GIL Gibbs free energy, B3LYP/PCMwater geom -461.7462209 Solvent BMIMPF6GIL Gibbs free energy, Reoptimized geom -461.7472640 Solvent Water Gibbs free energy, B3LYP/PCMwater geom -461.7544169 Solvent Water Gibbs free energy, Reoptimized geom -461.7550250 ++++++++++++++++++++++++ Molecule 3d Charge 0 B3LYP/6-31+G(d,p)/PCMWater energy -998.5910116 B3LYP/6-31+G(d,p)/PCMWater coordinates: 1 1 0 -6.069226 -0.504026 -1.220259 2 1 0 -7.198599 -1.489687 -0.870185 3 8 0 -6.243777 -1.354451 -0.793455 4 17 0 0.702355 4.210923 -0.614916 5 6 0 1.492636 -0.740946 -0.240123 6 6 0 2.501401 -0.059482 0.445884 7 6 0 3.738065 -0.688240 0.631001 8 6 0 3.968219 -1.970412 0.125506 9 6 0 2.950526 -2.631204 -0.572977 10 6 0 1.708724 -2.020966 -0.757267 11 1 0 2.340149 0.947740 0.814618 12 1 0 4.524521 -0.162253 1.163858 13 1 0 4.931687 -2.449179 0.269559 14 1 0 3.119864 -3.626910 -0.971691 15 1 0 0.907124 -2.521499 -1.290656 16 8 0 0.249115 -0.178017 -0.495996 17 6 0 -0.305202 0.670683 0.417076 18 1 0 0.057096 3.111317 -0.298381 19 1 0 0.105029 0.611276 1.422220 20 6 0 -1.315928 1.486289 0.086905 21 1 0 -1.724243 1.509365 -0.918558 22 1 0 -1.797244 2.073211 0.860456 23 8 0 -5.210542 -1.645074 1.820328 24 1 0 -4.482708 -2.277115 1.761269 25 1 0 -5.552978 -1.552769 0.907876 Solvent HMIMPF6PGP reopt geom: 1 1 0 -5.681697 -1.547462 0.877425 2 1 0 -4.436202 -1.798842 1.744604 3 8 0 -5.319825 -1.417593 1.772679 4 1 0 -1.656730 2.222653 0.837770 5 1 0 -1.568743 1.705753 -0.948291 6 6 0 -1.190642 1.632866 0.062508 7 1 0 0.155717 0.678774 1.400474 8 1 0 0.296935 3.193147 -0.171406 9 6 0 -0.224707 0.778111 0.390820 10 8 0 0.313903 -0.069192 -0.525695 11 1 0 0.896496 -2.399368 -1.388159 12 1 0 3.041038 -3.600120 -1.054950 13 1 0 4.857579 -2.550633 0.269131 14 1 0 4.521421 -0.292555 1.231454 15 1 0 2.403215 0.912956 0.873185 16 6 0 1.698694 -1.952924 -0.816869 17 6 0 2.902436 -2.617346 -0.624382 18 6 0 3.922051 -2.029290 0.119592 19 6 0 3.731218 -0.764355 0.662702 20 6 0 2.532981 -0.081968 0.471923 21 6 0 1.520086 -0.690776 -0.260648 22 17 0 0.987540 4.285994 -0.365211 23 8 0 -6.436077 -1.762056 -0.813546 24 1 0 -7.313041 -2.163241 -0.787549 25 1 0 -6.557583 -0.923960 -1.275469 Lowest vibrational frequency (1/cm): -4.8440 Solvent PCMwater Gibbs free energy, B3LYP/PCMwater geom -998.4589290 Solvent Air Gibbs free energy, B3LYP/PCMwater geom -998.6399821 Solvent DCE Gibbs free energy, B3LYP/PCMwater geom -998.6670228 Solvent HMIMPF6PGP Gibbs free energy, B3LYP/PCMwater geom -998.6638023 Solvent HMIMPF6PGP Gibbs free energy, Reoptimized geom -998.6592110 Solvent BMIMPF6 Gibbs free energy, B3LYP/PCMwater geom -998.6637131 Solvent BMIMPF6GIL Gibbs free energy, B3LYP/PCMwater geom -998.6654161 Solvent Water Gibbs free energy, B3LYP/PCMwater geom -998.6637800 Potential energy surfaces, B3LYP/PCMWater geometries Molecule PCMwater Vacuum DCE HMIMPF6PGP BMIMPF6 BMIMPF6GIL Water 1a + H3O+ 0.4 25.8 2.7 0.1 -1.1 -0.6 -5.7 2a 0.0 0.0 0.0 0.0 0.0 0.0 0.0 t23a 24.5 20.7 23.7 25.1 25.7 25.3 28.1 3a -9.6 -12.0 -8.1 -7.8 -7.6 -7.7 -8.0 3ap -10.2 -12.6 -8.8 -8.4 -8.3 -8.3 -8.6 t34a -6.2 -16.4 -6.5 -4.4 -3.5 -4.0 -0.8 4a -13.7 -24.7 -15.9 -13.3 -12.2 -12.9 -9.4 4ap -12.1 -19.7 -13.6 -11.4 -10.5 -11.1 -7.6 t45a -10.1 -21.7 -12.4 -10.2 -9.2 -9.8 -5.9 5a -16.3 -20.0 -15.3 -14.6 -14.4 -14.5 -13.6 5ap -15.7 -19.4 -14.7 -14.0 -13.8 -13.9 -13.0 t56a -15.4 -18.0 -14.3 -13.7 -13.4 -13.6 -12.6 6a -16.1 -18.5 -14.9 -14.2 -13.9 -14.1 -13.1 6ap -15.8 -19.6 -15.2 -14.7 -14.4 -14.5 -14.0 t67a -6.1 -5.2 -4.6 -5.2 -5.5 -5.2 -7.0 7a -15.2 -23.0 -14.8 -13.8 -13.2 -13.4 -11.2 7ap -15.7 -23.4 -15.4 -14.3 -13.6 -13.9 -11.7 t78a -11.8 -18.8 -10.9 -10.0 -9.5 -9.7 -8.0 8a -14.6 -19.5 -13.7 -12.5 -12.1 -12.3 -10.6 8ap -15.4 -21.8 -14.6 -13.4 -12.9 -13.1 -11.1 t89a -12.4 -19.6 -12.8 -11.4 -10.7 -11.1 -7.8 9a -21.2 -19.1 -20.8 -19.2 -19.0 -19.2 -18.2 6b 0.0 0.0 0.0 0.0 0.0 0.0 0.0 t69b 27.1 31.7 28.8 27.6 27.0 27.4 24.7 9b 0.8 5.3 0.4 -0.4 -0.9 -0.7 -2.7 1b + H3Op 2.3 22.4 5.2 2.8 1.6 2.3 -2.3 2b 0.0 0.0 0.0 0.0 0.0 0.0 0.0 t23b 19.8 15.1 20.3 22.4 23.2 22.8 26.3 3b -4.2 -8.0 -2.0 -1.5 -1.4 -1.3 -1.6 1a + H3Op 5.8 25.8 8.5 5.8 4.7 5.3 1.3 10a 0.0 0.0 0.0 0.0 0.0 0.0 0.0 t1012a 20.0 13.0 15.9 17.9 18.6 18.0 20.8 12a -13.2 -26.1 -15.5 -13.3 -12.3 -12.9 -9.4 1c + H3Op 5.1 34.9 8.2 5.1 3.7 4.4 -0.5 10c 0.0 0.0 0.0 0.0 0.0 0.0 0.0 t1011c 1.5 -1.9 0.3 1.7 2.2 1.8 4.4 11c -3.2 -8.8 -5.1 -3.1 -2.4 -2.9 0.3 11cp -3.8 -9.6 -5.9 -4.0 -3.2 -3.8 -0.7 t1112c 7.5 0.2 4.1 5.9 6.6 6.1 9.0 12c -10.3 -16.6 -11.4 -9.8 -9.0 -9.6 -6.4 3a dissociation -3.6 -12.1 -7.1 -4.8 -3.9 -4.6 -0.7 tBuCl dissociation 14.8 138.0 22.0 24.2 21.1 20.9 12.4 H2O dissociation 74.9 228.1 91.1 82.5 75.6 78.4 52.1 H-MIM(+) deprotonation by H2O 39.4 67.8 44.2 38.7 36.4 37.8 28.5 H-MIM-Cl deprotonation by H2O 46.0 157.0 56.9 52.5 48.2 49.5 34.3 HCl deprotonation by H2O 26.5 171.0 40.9 37.0 32.1 33.3 18.1 1a + H3O(+) + Cl(-) -0.0 0.0 -0.0 0.0 0.0 0.0 -0.0 2d -7.1 -100.3 -12.5 -9.8 -6.8 -7.4 2.6 t23d 14.2 -118.7 2.0 5.8 10.3 9.2 24.1 3d -18.5 -163.6 -33.6 -29.7 -24.7 -25.9 -10.2 1a + H-MIM(+) + Cl(-) -0.0 0.0 0.0 -0.0 0.0 0.0 0.0 2e 9.7 -51.5 7.7 6.4 7.7 7.9 11.9 t23e 50.9 -57.1 43.5 41.9 44.4 44.6 51.7 3e 24.1 -92.8 14.1 12.4 15.2 15.3 22.2 H3O(+) protonation of 1c to 10c -5.1 -34.9 -8.2 -5.1 -3.7 -4.4 0.5 HCl protonation 1c to 10c 21.4 136.2 32.7 31.9 28.4 28.9 18.5 H3OCl protonation 1c to 10c 20.6 123.6 30.1 29.6 26.4 26.8 16.0 H-MIM(+) protonation of 1c to 10c 34.3 33.0 36.0 33.5 32.8 33.4 29.0 1c + H2O + HCl -0.0 0.0 -0.0 -0.0 -0.0 -0.0 0.0 10d + H2O 4.5 6.3 5.0 4.8 4.7 4.8 5.0 11c + H2OCl(-) 19.7 119.2 28.3 29.5 27.0 27.0 19.9 1c + H2O + H-MIM(+) 0.0 0.0 -0.0 0.0 0.0 0.0 -0.0 10e + H2O 5.9 -5.6 7.0 6.5 6.8 8.1 11c + H-MIM-OH 33.1 25.9 33.9 33.5 33.6 33.7 34.0 1c-D + H2O + HCl 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 10d-D + H2O 2.3 7.1 5.9 5.6 5.5 5.6 5.4 11c-D + H2OCl(-) 26.8 32.1 29.5 1c-D + H2O + H-MIM(+) 0.0 -0.0 0.0 0.0 -0.0 -0.0 0.0 10e-D + H2O 3.5 10.3 11.6 11c-D + H-MIM-OH 42.0 37.4 1c + AlCl4 + 2 H2O -17.3 -40.4 -20.6 -20.7 -19.9 -20.0 -18.4 10f + H2O + H2OCl 0.0 -0.0 -0.0 0.0 -0.0 0.0 0.0 11c + AlCl3OH + H2OCl 11.5 88.3 15.9 17.2 15.4 15.2 10.0 AlCl4 + H2O -0.0 -0.0 -0.0 0.0 -0.0 -0.0 -0.0 AlCl3OH + HCl 9.1 9.4 8.1 8.3 8.2 8.3 8.5 Potential energy surfaces, reoptimized geometries Molecule Vacuum DCE HMIMPF6PGP BMIMPF6 BMIMPF6GIL Water 1a + H3O+ -0.1 -1.6 -3.7 -3.2 -5.7 2a 0.0 0.0 0.0 0.0 0.0 t23a 21.9 24.6 23.9 23.8 27.5 3a -9.8 -7.5 -8.1 -9.2 3ap -10.2 -8.4 -9.8 -8.5 -9.3 t34a -13.9 4a -17.7 -14.6 -13.4 -12.3 -10.6 4ap -15.1 -12.6 -11.3 -8.0 t45a -14.8 -10.6 -11.5 -9.5 5a -16.8 -15.1 -15.5 -14.3 -13.1 5ap -16.6 -14.6 -15.4 -14.7 -13.4 t56a -16.1 -14.1 -15.0 -15.5 -13.2 6a -16.9 -15.1 -15.8 -15.6 -13.1 6ap -16.7 -14.8 -15.8 -14.5 -13.4 t67a -5.7 -5.5 -6.6 7a -17.0 -14.8 -14.8 -14.0 -12.0 7ap -16.6 -15.0 -15.9 -13.9 -11.3 t78a -11.1 -12.3 -10.9 8a -15.3 -14.2 -14.7 -13.9 -10.7 8ap -15.7 -14.6 -14.9 -13.1 -11.0 t89a -15.3 -13.0 -13.3 -9.7 9a -23.1 -19.4 -20.7 -18.2 -20.0 6b 0.0 0.0 0.0 0.0 0.0 0.0 t69b 33.6 29.3 28.3 26.9 27.0 23.3 9b 2.2 0.5 0.5 -1.3 -1.5 -4.8 1b + H3Op 37.2 3.5 2.1 1.1 1.1 -3.7 2b 0.0 0.0 0.0 0.0 0.0 0.0 t23b 28.9 19.7 23.0 23.5 23.5 25.0 3b 6.6 -2.0 -0.6 -0.2 -0.6 -1.9 1a + H3Op 32.7 6.9 4.2 3.5 3.4 1.0 10a 0.0 0.0 0.0 0.0 0.0 0.0 t1012a 21.2 16.9 18.3 18.6 19.8 21.2 12a -18.7 -15.6 -12.6 -11.5 -11.9 1c + H3Op 38.8 10.0 7.0 5.6 6.3 2.7 10c 0.0 0.0 0.0 0.0 0.0 0.0 t1011c 0.5 0.7 1.8 1.5 1.9 4.0 11c -8.6 -4.9 -3.7 -3.1 -2.7 0.7 11cp -4.9 -3.0 -2.7 -2.2 -0.3 t1112c 0.5 3.8 7.1 5.8 6.8 12c -16.5 -12.7 -11.2 -11.6 -11.1 3a dissociation -0.3 -7.5 -6.2 -3.6 -3.8 -1.3 tBuCl dissociation 136.6 21.0 23.3 20.3 20.3 11.9 H2O dissociation 226.8 89.9 81.5 74.9 74.8 51.5 H-MIM(+) deprotonation by H2O 66.5 43.0 37.3 35.4 35.3 28.0 H-MIM-Cl deprotonation by H2O 163.4 56.1 51.0 46.5 48.2 34.6 HCl deprotonation by H2O 169.8 39.6 36.0 31.3 31.2 17.4 1a + H3O(+) + Cl(-) 0.0 0.0 0.0 0.0 0.0 0.0 2d -27.4 t23d 7.0 3d -25.2 1a + H-MIM(+) + Cl(-) 0.0 0.0 0.0 0.0 0.0 -0.0 2e -1.2 10.9 t23e 44.7 3e 15.7 14.6 23.5 H3O(+) protonation of 1c to 10c -38.8 -10.0 -7.0 -5.6 -6.3 -2.7 HCl protonation 1c to 10c 131.0 29.6 29.0 25.6 24.9 14.7 H3OCl protonation 1c to 10c 119.9 27.5 27.0 23.8 23.1 12.5 H-MIM(+) protonation of 1c to 10c 27.8 32.9 30.3 29.7 29.0 25.3 1c + H2O + HCl 0.0 0.0 0.0 0.0 0.0 0.0 10d + H2O 1.8 2.1 2.2 2.0 2.3 11c + H2OCl(-) 113.9 25.8 26.3 23.7 23.4 16.6 1c + H2O + H-MIM(+) 0.0 0.0 0.0 -0.0 -0.0 -0.0 10e + H2O 4.8 4.2 4.0 4.0 11c + H-MIM-OH 20.7 32.4 31.3 31.4 31.0 31.5 1c-D + H2O + HCl 0.0 10d-D + H2O 3.1 11c-D + H2OCl(-) 38.2 1c-D + H2O + H-MIM(+) 0.0 10e-D + H2O 5.1 11c-D + H-MIM-OH 43.2 1c + AlCl4 + 2 H2O -19.0 -19.2 -17.9 -16.9 10f + H2O + H2OCl -0.0 0.0 0.0 0.0 11c + AlCl3OH + H2OCl 14.7 15.3 14.0 14.7 AlCl4 + H2O 0.0 -0.0 0.0 0.0 0.0 -0.0 AlCl3OH + HCl 9.7 7.9 8.2 8.3 8.2 8.9