Neutral clusters (Table 2) Fe4S4 BP86 bp 11A1 -297.952 Fe 1.322446 0.000000 -1.441802 Fe -1.322446 0.000000 -1.441802 Fe 0.000000 1.322439 1.446295 Fe 0.000000 -1.322439 1.446295 S 0.000000 -1.685162 -0.820627 S 0.000000 1.685162 -0.820627 S -1.684903 0.000000 0.821839 S 1.684903 0.000000 0.821839 C 3.430045 0.000000 -1.866679 C 2.836805 -1.153773 -2.449235 C 1.855038 -0.712577 -3.389574 C 1.855038 0.712577 -3.389574 C 2.836805 1.153773 -2.449235 C -3.430045 0.000000 -1.866679 C -2.836805 1.153773 -2.449235 C -1.855038 0.712577 -3.389574 C -1.855038 -0.712577 -3.389574 C -2.836805 -1.153773 -2.449235 C 0.000000 3.429800 1.872385 C -1.153856 2.836280 2.454692 C -0.712629 1.853620 3.393994 C 0.712629 1.853620 3.393994 C 1.153856 2.836280 2.454692 C 0.000000 -3.429800 1.872385 C 1.153856 -2.836280 2.454692 C 0.712629 -1.853620 3.393994 C -0.712629 -1.853620 3.393994 C -1.153856 -2.836280 2.454692 H 4.189621 0.000000 -1.088524 H 3.075081 -2.186495 -2.208385 H 1.235579 -1.356404 -4.007837 H 1.235579 1.356404 -4.007837 H 3.075081 2.186495 -2.208385 H -4.189621 0.000000 -1.088524 H -3.075081 2.186495 -2.208385 H -1.235579 1.356404 -4.007837 H -1.235579 -1.356404 -4.007837 H -3.075081 -2.186495 -2.208385 H 0.000000 4.189405 1.094819 H -2.186605 3.073116 2.213237 H -1.356284 1.231052 4.009658 H 1.356284 1.231052 4.009658 H 2.186605 3.073116 2.213237 H 0.000000 -4.189405 1.094819 H 2.186605 -3.073116 2.213237 H 1.356284 -1.231052 4.009658 H -1.356284 -1.231052 4.009658 H -2.186605 -3.073116 2.213237 Fe4S4 LDA lda 11A1 -327.215 Fe 1.322446 0.000000 -1.441802 Fe -1.322446 0.000000 -1.441802 Fe 0.000000 1.322439 1.446295 Fe 0.000000 -1.322439 1.446295 S 0.000000 -1.685162 -0.820627 S 0.000000 1.685162 -0.820627 S -1.684903 0.000000 0.821839 S 1.684903 0.000000 0.821839 C 3.430045 0.000000 -1.866679 C 2.836805 -1.153773 -2.449235 C 1.855038 -0.712577 -3.389574 C 1.855038 0.712577 -3.389574 C 2.836805 1.153773 -2.449235 C -3.430045 0.000000 -1.866679 C -2.836805 1.153773 -2.449235 C -1.855038 0.712577 -3.389574 C -1.855038 -0.712577 -3.389574 C -2.836805 -1.153773 -2.449235 C 0.000000 3.429800 1.872385 C -1.153856 2.836280 2.454692 C -0.712629 1.853620 3.393994 C 0.712629 1.853620 3.393994 C 1.153856 2.836280 2.454692 C 0.000000 -3.429800 1.872385 C 1.153856 -2.836280 2.454692 C 0.712629 -1.853620 3.393994 C -0.712629 -1.853620 3.393994 C -1.153856 -2.836280 2.454692 H 4.189621 0.000000 -1.088524 H 3.075081 -2.186495 -2.208385 H 1.235579 -1.356404 -4.007837 H 1.235579 1.356404 -4.007837 H 3.075081 2.186495 -2.208385 H -4.189621 0.000000 -1.088524 H -3.075081 2.186495 -2.208385 H -1.235579 1.356404 -4.007837 H -1.235579 -1.356404 -4.007837 H -3.075081 -2.186495 -2.208385 H 0.000000 4.189405 1.094819 H -2.186605 3.073116 2.213237 H -1.356284 1.231052 4.009658 H 1.356284 1.231052 4.009658 H 2.186605 3.073116 2.213237 H 0.000000 -4.189405 1.094819 H 2.186605 -3.073116 2.213237 H 1.356284 -1.231052 4.009658 H -1.356284 -1.231052 4.009658 H -2.186605 -3.073116 2.213237 Ru4S4 BP86 bp 11A1 323.2336 Ru 1.410515 0.000000 -1.545867 Ru -1.410515 0.000000 -1.545867 Ru 0.000000 1.410458 1.546119 Ru 0.000000 -1.410458 1.546119 S 0.000000 -1.764220 -0.846611 S 0.000000 1.764220 -0.846611 S -1.764265 0.000000 0.846857 S 1.764265 0.000000 0.846857 C 3.647616 0.000000 -2.155706 C 3.046576 -1.154872 -2.732286 C 2.055835 -0.714895 -3.665663 C 2.055835 0.714895 -3.665663 C 3.046576 1.154872 -2.732286 C -3.647616 0.000000 -2.155706 C -3.046576 1.154872 -2.732286 C -2.055835 0.714895 -3.665663 C -2.055835 -0.714895 -3.665663 C -3.046576 -1.154872 -2.732286 C 0.000000 3.647682 2.154835 C -1.154854 3.046948 2.731710 C -0.714914 2.056690 3.665636 C 0.714914 2.056690 3.665636 C 1.154854 3.046948 2.731710 C 0.000000 -3.647682 2.154835 C 1.154854 -3.046948 2.731710 C 0.714914 -2.056690 3.665636 C -0.714914 -2.056690 3.665636 C -1.154854 -3.046948 2.731710 H 4.428560 0.000000 -1.398956 H 3.307442 -2.186280 -2.512133 H 1.434477 -1.356715 -4.283738 H 1.434477 1.356715 -4.283738 H 3.307442 2.186280 -2.512133 H -4.428560 0.000000 -1.398956 H -3.307442 2.186280 -2.512133 H -1.434477 1.356715 -4.283738 H -1.434477 -1.356715 -4.283738 H -3.307442 -2.186280 -2.512133 H 0.000000 4.428246 1.397672 H -2.186256 3.307665 2.511316 H -1.356758 1.435487 4.283856 H 1.356758 1.435487 4.283856 H 2.186256 3.307665 2.511316 H 0.000000 -4.428246 1.397672 H 2.186256 -3.307665 2.511316 H 1.356758 -1.435487 4.283856 H -1.356758 -1.435487 4.283856 H -2.186256 -3.307665 2.511316 Ru4S4 LDA lda 11A1 -323.234 Ru 1.373934 0.000000 -1.524750 Ru -1.373934 0.000000 -1.524750 Ru 0.000000 1.373886 1.524982 Ru 0.000000 -1.373886 1.524982 S 0.000000 -1.744178 -0.818848 S 0.000000 1.744178 -0.818848 S -1.744287 0.000000 0.819181 S 1.744287 0.000000 0.819181 C 3.551229 0.000000 -2.112558 C 2.945769 -1.148587 -2.676040 C 1.939039 -0.710669 -3.583372 C 1.939039 0.710669 -3.583372 C 2.945769 1.148587 -2.676040 C -3.551229 0.000000 -2.112558 C -2.945769 1.148587 -2.676040 C -1.939039 0.710669 -3.583372 C -1.939039 -0.710669 -3.583372 C -2.945769 -1.148587 -2.676040 C 0.000000 3.551472 2.111549 C -1.148586 2.946353 2.675393 C -0.710654 1.940282 3.583437 C 0.710654 1.940282 3.583437 C 1.148586 2.946353 2.675393 C 0.000000 -3.551472 2.111549 C 1.148586 -2.946353 2.675393 C 0.710654 -1.940282 3.583437 C -0.710654 -1.940282 3.583437 C -1.148586 -2.946353 2.675393 H 4.347209 0.000000 -1.365759 H 3.211456 -2.183202 -2.456834 H 1.306040 -1.356950 -4.193257 H 1.306040 1.356950 -4.193257 H 3.211456 2.183202 -2.456834 H -4.347209 0.000000 -1.365759 H -3.211456 2.183202 -2.456834 H -1.306040 1.356950 -4.193257 H -1.306040 -1.356950 -4.193257 H -3.211456 -2.183202 -2.456834 H 0.000000 4.346945 1.364221 H -2.183196 3.211938 2.455969 H -1.356932 1.307741 4.193786 H 1.356932 1.307741 4.193786 H 2.183196 3.211938 2.455969 H 0.000000 -4.346945 1.364221 Cationic Fe clusters (Tables 3, 4 and 5) Fe4S42+ BP86 bp 11A1 -282.464 3.Fe -1.154347 1.154347 -0.835924 4.Fe 1.154347 -1.154347 -0.835924 5.Fe -1.154347 -1.154347 0.835924 6.Fe 1.154347 1.154347 0.835924 7.S -1.027184 -1.027184 -1.354741 8.S 1.027184 1.027184 -1.354741 9.S -1.027184 1.027184 1.354741 10.S 1.027184 -1.027184 1.354741 15.C -1.890510 1.890510 -2.732639 16.C -2.977048 1.344557 -1.986133 17.C -1.344557 2.977048 -1.986133 18.C -3.102612 2.093677 -0.778261 19.C -2.093677 3.102612 -0.778261 20.H -3.600484 0.504373 -2.285446 21.H -0.504373 3.600484 -2.285446 22.H -3.838623 1.925121 0.005350 23.H -1.925121 3.838623 0.005350 24.H -1.539804 1.539804 -3.701236 25.C 1.890510 -1.890510 -2.732639 26.C 2.977048 -1.344557 -1.986133 27.C 1.344557 -2.977048 -1.986133 28.C 3.102612 -2.093677 -0.778261 29.C 2.093677 -3.102612 -0.778261 30.H 3.600484 -0.504373 -2.285446 31.H 0.504373 -3.600484 -2.285446 32.H 3.838623 -1.925121 0.005350 33.H 1.925121 -3.838623 0.005350 34.H 1.539804 -1.539804 -3.701236 35.C -1.890510 -1.890510 2.732639 36.C -1.344557 -2.977048 1.986133 37.C -2.977048 -1.344557 1.986133 38.C -3.102612 -2.093677 0.778261 39.C -2.093677 -3.102612 0.778261 40.H -1.539804 -1.539804 3.701236 41.H -0.504373 -3.600484 2.285446 42.H -3.600484 -0.504373 2.285446 43.H -3.838623 -1.925121 -0.005350 44.H -1.925121 -3.838623 -0.005350 45.C 1.890510 1.890510 2.732639 46.C 1.344557 2.977048 1.986133 47.C 2.977048 1.344557 1.986133 48.C 3.102612 2.093677 0.778261 49.C 2.093677 3.102612 0.778261 50.H 1.539804 1.539804 3.701236 51.H 0.504373 3.600484 2.285446 52.H 3.600484 0.504373 2.285446 53.H 3.838623 1.925121 -0.005350 54.H 1.925121 3.838623 -0.005350 bp 3B1 -282.703 3.Fe 0.815263 1.176538 -1.170339 4.Fe 0.815263 -1.176538 1.170339 5.Fe -0.815263 -1.176538 -1.170339 6.Fe -0.815263 1.176538 1.170339 7.S 1.379279 -1.002847 -1.008159 8.S 1.379279 1.002847 1.008159 9.S -1.379279 1.002847 -1.008159 10.S -1.379279 -1.002847 1.008159 15.C 2.693260 1.938381 -1.928168 16.C 1.941745 1.387379 -3.005596 17.C 1.941745 3.012883 -1.371483 18.C 0.725769 2.121344 -3.114798 19.C 0.725769 3.125960 -2.104860 20.H 2.243346 0.552980 -3.634318 21.H 2.243346 3.637189 -0.533775 22.H -0.063831 1.945594 -3.841516 23.H -0.063831 3.851740 -1.925275 24.H 3.669260 1.598443 -1.590022 25.C 2.693260 -1.938381 1.928168 26.C 1.941745 -1.387379 3.005596 27.C 1.941745 -3.012883 1.371483 28.C 0.725769 -2.121344 3.114798 29.C 0.725769 -3.125960 2.104860 30.H 2.243346 -0.552980 3.634318 31.H 2.243346 -3.637189 0.533775 32.H -0.063831 -1.945594 3.841516 33.H -0.063831 -3.851740 1.925275 34.H 3.669260 -1.598443 1.590022 35.C -2.693260 -1.938381 -1.928168 36.C -1.941745 -3.012883 -1.371483 37.C -1.941745 -1.387379 -3.005596 38.C -0.725769 -2.121344 -3.114798 39.C -0.725769 -3.125960 -2.104860 40.H -3.669260 -1.598443 -1.590022 41.H -2.243346 -3.637189 -0.533775 42.H -2.243346 -0.552980 -3.634318 43.H 0.063831 -1.945594 -3.841516 44.H 0.063831 -3.851740 -1.925275 45.C -2.693260 1.938381 1.928168 46.C -1.941745 3.012883 1.371483 47.C -1.941745 1.387379 3.005596 48.C -0.725769 2.121344 3.114798 49.C -0.725769 3.125960 2.104860 50.H -3.669260 1.598443 1.590022 51.H -2.243346 3.637189 0.533775 52.H -2.243346 0.552980 3.634318 53.H 0.063831 1.945594 3.841516 54.H 0.063831 3.851740 1.925275 bp 1B1 -282.553 3.Fe -1.156889 1.156889 -0.828216 4.Fe 1.156889 -1.156889 -0.828216 5.Fe -1.156889 -1.156889 0.828216 6.Fe 1.156889 1.156889 0.828216 7.S -1.020557 -1.020557 -1.367100 8.S 1.020557 1.020557 -1.367100 9.S -1.020557 1.020557 1.367100 10.S 1.020557 -1.020557 1.367100 15.C -1.897731 1.897731 -2.716773 16.C -2.980052 1.350222 -1.969724 17.C -1.350222 2.980052 -1.969724 18.C -3.101455 2.094164 -0.760972 19.C -2.094164 3.101455 -0.760972 20.H -3.604041 0.511596 -2.269538 21.H -0.511596 3.604041 -2.269538 22.H -3.834390 1.923154 0.023951 23.H -1.923154 3.834390 0.023951 24.H -1.550441 1.550441 -3.686992 25.C 1.897731 -1.897731 -2.716773 26.C 2.980052 -1.350222 -1.969724 27.C 1.350222 -2.980052 -1.969724 28.C 3.101455 -2.094164 -0.760972 29.C 2.094164 -3.101455 -0.760972 30.H 3.604041 -0.511596 -2.269538 31.H 0.511596 -3.604041 -2.269538 32.H 3.834390 -1.923154 0.023951 33.H 1.923154 -3.834390 0.023951 34.H 1.550441 -1.550441 -3.686992 35.C -1.897731 -1.897731 2.716773 36.C -1.350222 -2.980052 1.969724 37.C -2.980052 -1.350222 1.969724 38.C -3.101455 -2.094164 0.760972 39.C -2.094164 -3.101455 0.760972 40.H -1.550441 -1.550441 3.686992 41.H -0.511596 -3.604041 2.269538 42.H -3.604041 -0.511596 2.269538 43.H -3.834390 -1.923154 -0.023951 44.H -1.923154 -3.834390 -0.023951 45.C 1.897731 1.897731 2.716773 46.C 1.350222 2.980052 1.969724 47.C 2.980052 1.350222 1.969724 48.C 3.101455 2.094164 0.760972 49.C 2.094164 3.101455 0.760972 50.H 1.550441 1.550441 3.686992 51.H 0.511596 3.604041 2.269538 52.H 3.604041 0.511596 2.269538 53.H 3.834390 1.923154 -0.023951 54.H 1.923154 3.834390 -0.023951 bp 13E -282.752 3.Fe -1.155563 1.155563 -0.830106 4.Fe 1.155563 -1.155563 -0.830106 5.Fe -1.155563 -1.155563 0.830106 6.Fe 1.155563 1.155563 0.830106 7.S -1.022737 -1.022737 -1.364672 8.S 1.022737 1.022737 -1.364672 9.S -1.022737 1.022737 1.364672 10.S 1.022737 -1.022737 1.364672 15.C -1.895172 1.895172 -2.720646 16.C -2.978300 1.348353 -1.974067 17.C -1.348353 2.978300 -1.974067 18.C -3.100892 2.093529 -0.766075 19.C -2.093529 3.100892 -0.766075 20.H -3.601911 0.509550 -2.273629 21.H -0.509550 3.601911 -2.273629 22.H -3.834494 1.923310 0.018190 23.H -1.923310 3.834494 0.018190 24.H -1.546982 1.546982 -3.690052 25.C 1.895172 -1.895172 -2.720646 26.C 2.978300 -1.348353 -1.974067 27.C 1.348353 -2.978300 -1.974067 28.C 3.100892 -2.093529 -0.766075 29.C 2.093529 -3.100892 -0.766075 30.H 3.601911 -0.509550 -2.273629 31.H 0.509550 -3.601911 -2.273629 32.H 3.834494 -1.923310 0.018190 33.H 1.923310 -3.834494 0.018190 34.H 1.546982 -1.546982 -3.690052 35.C -1.895172 -1.895172 2.720646 36.C -1.348353 -2.978300 1.974067 37.C -2.978300 -1.348353 1.974067 38.C -3.100892 -2.093529 0.766075 39.C -2.093529 -3.100892 0.766075 40.H -1.546982 -1.546982 3.690052 41.H -0.509550 -3.601911 2.273629 42.H -3.601911 -0.509550 2.273629 43.H -3.834494 -1.923310 -0.018190 44.H -1.923310 -3.834494 -0.018190 45.C 1.895172 1.895172 2.720646 46.C 1.348353 2.978300 1.974067 47.C 2.978300 1.348353 1.974067 48.C 3.100892 2.093529 0.766075 49.C 2.093529 3.100892 0.766075 50.H 1.546982 1.546982 3.690052 51.H 0.509550 3.601911 2.273629 52.H 3.601911 0.509550 2.273629 53.H 3.834494 1.923310 -0.018190 54.H 1.923310 3.834494 -0.018190 bp 11E -282.472 3.Fe -1.155417 1.155417 -0.829521 4.Fe 1.155417 -1.155417 -0.829521 5.Fe -1.155417 -1.155417 0.829521 6.Fe 1.155417 1.155417 0.829521 7.S -1.022842 -1.022842 -1.365401 8.S 1.022842 1.022842 -1.365401 9.S -1.022842 1.022842 1.365401 10.S 1.022842 -1.022842 1.365401 15.C -1.894847 1.894847 -2.719461 16.C -2.977849 1.347908 -1.972796 17.C -1.347908 2.977849 -1.972796 18.C -3.100241 2.092882 -0.764666 19.C -2.092882 3.100241 -0.764666 20.H -3.601525 0.509131 -2.272402 21.H -0.509131 3.601525 -2.272402 22.H -3.833733 1.922528 0.019714 23.H -1.922528 3.833733 0.019714 24.H -1.546808 1.546808 -3.689008 25.C 1.894847 -1.894847 -2.719461 26.C 2.977849 -1.347908 -1.972796 27.C 1.347908 -2.977849 -1.972796 28.C 3.100241 -2.092882 -0.764666 29.C 2.092882 -3.100241 -0.764666 30.H 3.601525 -0.509131 -2.272402 31.H 0.509131 -3.601525 -2.272402 32.H 3.833733 -1.922528 0.019714 33.H 1.922528 -3.833733 0.019714 34.H 1.546808 -1.546808 -3.689008 35.C -1.894847 -1.894847 2.719461 36.C -1.347908 -2.977849 1.972796 37.C -2.977849 -1.347908 1.972796 38.C -3.100241 -2.092882 0.764666 39.C -2.092882 -3.100241 0.764666 40.H -1.546808 -1.546808 3.689008 41.H -0.509131 -3.601525 2.272402 42.H -3.601525 -0.509131 2.272402 43.H -3.833733 -1.922528 -0.019714 44.H -1.922528 -3.833733 -0.019714 45.C 1.894847 1.894847 2.719461 46.C 1.347908 2.977849 1.972796 47.C 2.977849 1.347908 1.972796 48.C 3.100241 2.092882 0.764666 49.C 2.092882 3.100241 0.764666 50.H 1.546808 1.546808 3.689008 51.H 0.509131 3.601525 2.272402 52.H 3.601525 0.509131 2.272402 53.H 3.833733 1.922528 -0.019714 54.H 1.922528 3.833733 -0.019714 bp 23E -282.561 3.Fe -1.187227 1.187227 -0.797706 4.Fe 1.187227 -1.187227 -0.797706 5.Fe -1.187227 -1.187227 0.797706 6.Fe 1.187227 1.187227 0.797706 7.S -0.995534 -0.995534 -1.399137 8.S 0.995534 0.995534 -1.399137 9.S -0.995534 0.995534 1.399137 10.S 0.995534 -0.995534 1.399137 15.C -1.966211 1.966211 -2.662825 16.C -3.035309 1.405323 -1.906458 17.C -1.405323 3.035309 -1.906458 18.C -3.135158 2.127771 -0.682630 19.C -2.127771 3.135158 -0.682630 20.H -3.664444 0.572313 -2.209885 21.H -0.572313 3.664444 -2.209885 22.H -3.853861 1.942819 0.111752 23.H -1.942819 3.853861 0.111752 24.H -1.636335 1.636335 -3.644735 25.C 1.966211 -1.966211 -2.662825 26.C 3.035309 -1.405323 -1.906458 27.C 1.405323 -3.035309 -1.906458 28.C 3.135158 -2.127771 -0.682630 29.C 2.127771 -3.135158 -0.682630 30.H 3.664444 -0.572313 -2.209885 31.H 0.572313 -3.664444 -2.209885 32.H 3.853861 -1.942819 0.111752 33.H 1.942819 -3.853861 0.111752 34.H 1.636335 -1.636335 -3.644735 35.C -1.966211 -1.966211 2.662825 36.C -1.405323 -3.035309 1.906458 37.C -3.035309 -1.405323 1.906458 38.C -3.135158 -2.127771 0.682630 39.C -2.127771 -3.135158 0.682630 40.H -1.636335 -1.636335 3.644735 41.H -0.572313 -3.664444 2.209885 42.H -3.664444 -0.572313 2.209885 43.H -3.853861 -1.942819 -0.111752 44.H -1.942819 -3.853861 -0.111752 45.C 1.966211 1.966211 2.662825 46.C 1.405323 3.035309 1.906458 47.C 3.035309 1.405323 1.906458 48.C 3.135158 2.127771 0.682630 49.C 2.127771 3.135158 0.682630 50.H 1.636335 1.636335 3.644735 51.H 0.572313 3.664444 2.209885 52.H 3.664444 0.572313 2.209885 53.H 3.853861 1.942819 -0.111752 54.H 1.942819 3.853861 -0.111752 bp 21E -282.362 3.Fe -1.181002 1.181002 -0.810370 4.Fe 1.181002 -1.181002 -0.810370 5.Fe -1.181002 -1.181002 0.810370 6.Fe 1.181002 1.181002 0.810370 7.S -1.004759 -1.004759 -1.393287 8.S 1.004759 1.004759 -1.393287 9.S -1.004759 1.004759 1.393287 10.S 1.004759 -1.004759 1.393287 15.C -1.946800 1.946800 -2.683993 16.C -3.021188 1.389811 -1.929954 17.C -1.389811 3.021188 -1.929954 18.C -3.128208 2.119962 -0.709893 19.C -2.119962 3.128208 -0.709893 20.H -3.649215 0.554186 -2.232500 21.H -0.554186 3.649215 -2.232500 22.H -3.852252 1.939419 0.082184 23.H -1.939419 3.852252 0.082184 24.H -1.610898 1.610898 -3.663054 25.C 1.946800 -1.946800 -2.683993 26.C 3.021188 -1.389811 -1.929954 27.C 1.389811 -3.021188 -1.929954 28.C 3.128208 -2.119962 -0.709893 29.C 2.119962 -3.128208 -0.709893 30.H 3.649215 -0.554186 -2.232500 31.H 0.554186 -3.649215 -2.232500 32.H 3.852252 -1.939419 0.082184 33.H 1.939419 -3.852252 0.082184 34.H 1.610898 -1.610898 -3.663054 35.C -1.946800 -1.946800 2.683993 36.C -1.389811 -3.021188 1.929954 37.C -3.021188 -1.389811 1.929954 38.C -3.128208 -2.119962 0.709893 39.C -2.119962 -3.128208 0.709893 40.H -1.610898 -1.610898 3.663054 41.H -0.554186 -3.649215 2.232500 42.H -3.649215 -0.554186 2.232500 43.H -3.852252 -1.939419 -0.082184 44.H -1.939419 -3.852252 -0.082184 45.C 1.946800 1.946800 2.683993 46.C 1.389811 3.021188 1.929954 47.C 3.021188 1.389811 1.929954 48.C 3.128208 2.119962 0.709893 49.C 2.119962 3.128208 0.709893 50.H 1.610898 1.610898 3.663054 51.H 0.554186 3.649215 2.232500 52.H 3.649215 0.554186 2.232500 53.H 3.852252 1.939419 -0.082184 54.H 1.939419 3.852252 -0.082184 bp 3a2 -282.557 3.Fe -1.156163 1.156163 -0.829409 4.Fe 1.156163 -1.156163 -0.829409 5.Fe -1.156163 -1.156163 0.829409 6.Fe 1.156163 1.156163 0.829409 7.S -1.022619 -1.022619 -1.366128 8.S 1.022619 1.022619 -1.366128 9.S -1.022619 1.022619 1.366128 10.S 1.022619 -1.022619 1.366128 15.C -1.896622 1.896622 -2.719234 16.C -2.979280 1.349605 -1.972571 17.C -1.349605 2.979280 -1.972571 18.C -3.101383 2.094188 -0.764444 19.C -2.094188 3.101383 -0.764444 20.H -3.603061 0.510845 -2.272243 21.H -0.510845 3.603061 -2.272243 22.H -3.834745 1.923650 0.020108 23.H -1.923650 3.834745 0.020108 24.H -1.548778 1.548778 -3.688994 25.C 1.896622 -1.896622 -2.719234 26.C 2.979280 -1.349605 -1.972571 27.C 1.349605 -2.979280 -1.972571 28.C 3.101383 -2.094188 -0.764444 29.C 2.094188 -3.101383 -0.764444 30.H 3.603061 -0.510845 -2.272243 31.H 0.510845 -3.603061 -2.272243 32.H 3.834745 -1.923650 0.020108 33.H 1.923650 -3.834745 0.020108 34.H 1.548778 -1.548778 -3.688994 35.C -1.896622 -1.896622 2.719234 36.C -1.349605 -2.979280 1.972571 37.C -2.979280 -1.349605 1.972571 38.C -3.101383 -2.094188 0.764444 39.C -2.094188 -3.101383 0.764444 40.H -1.548778 -1.548778 3.688994 41.H -0.510845 -3.603061 2.272243 42.H -3.603061 -0.510845 2.272243 43.H -3.834745 -1.923650 -0.020108 44.H -1.923650 -3.834745 -0.020108 45.C 1.896622 1.896622 2.719234 46.C 1.349605 2.979280 1.972571 47.C 2.979280 1.349605 1.972571 48.C 3.101383 2.094188 0.764444 49.C 2.094188 3.101383 0.764444 50.H 1.548778 1.548778 3.688994 51.H 0.510845 3.603061 2.272243 52.H 3.603061 0.510845 2.272243 53.H 3.834745 1.923650 -0.020108 54.H 1.923650 3.834745 -0.020108 bp 2A1 -282.328 3.Fe -1.238846 1.238846 -0.643122 4.Fe 1.238846 -1.238846 -0.643122 5.Fe -1.238846 -1.238846 0.643122 6.Fe 1.238846 1.238846 0.643122 7.S -0.855433 -0.855433 -1.481251 8.S 0.855433 0.855433 -1.481251 9.S -0.855433 0.855433 1.481251 10.S 0.855433 -0.855433 1.481251 15.C -2.105071 2.105071 -2.384506 16.C -3.124696 1.493772 -1.597949 17.C -1.493772 3.124696 -1.597949 18.C -3.143559 2.135593 -0.325274 19.C -2.135593 3.143559 -0.325274 20.H -3.774162 0.680532 -1.913427 21.H -0.680532 3.774162 -1.913427 22.H -3.809943 1.897974 0.500657 23.H -1.897974 3.809943 0.500657 24.H -1.840080 1.840080 -3.405413 25.C 2.105071 -2.105071 -2.384506 26.C 3.124696 -1.493772 -1.597949 27.C 1.493772 -3.124696 -1.597949 28.C 3.143559 -2.135593 -0.325274 29.C 2.135593 -3.143559 -0.325274 30.H 3.774162 -0.680532 -1.913427 31.H 0.680532 -3.774162 -1.913427 32.H 3.809943 -1.897974 0.500657 33.H 1.897974 -3.809943 0.500657 34.H 1.840080 -1.840080 -3.405413 35.C -2.105071 -2.105071 2.384506 36.C -1.493772 -3.124696 1.597949 37.C -3.124696 -1.493772 1.597949 38.C -3.143559 -2.135593 0.325274 39.C -2.135593 -3.143559 0.325274 40.H -1.840080 -1.840080 3.405413 41.H -0.680532 -3.774162 1.913427 42.H -3.774162 -0.680532 1.913427 43.H -3.809943 -1.897974 -0.500657 44.H -1.897974 -3.809943 -0.500657 45.C 2.105071 2.105071 2.384506 46.C 1.493772 3.124696 1.597949 47.C 3.124696 1.493772 1.597949 48.C 3.143559 2.135593 0.325274 49.C 2.135593 3.143559 0.325274 50.H 1.840080 1.840080 3.405413 51.H 0.680532 3.774162 1.913427 52.H 3.774162 0.680532 1.913427 53.H 3.809943 1.897974 -0.500657 54.H 1.897974 3.809943 -0.500657 bp 3A1 -282.501 3.Fe -1.238846 1.238846 -0.643122 4.Fe 1.238846 -1.238846 -0.643122 5.Fe -1.238846 -1.238846 0.643122 6.Fe 1.238846 1.238846 0.643122 7.S -0.855433 -0.855433 -1.481251 8.S 0.855433 0.855433 -1.481251 9.S -0.855433 0.855433 1.481251 10.S 0.855433 -0.855433 1.481251 15.C -2.105071 2.105071 -2.384506 16.C -3.124696 1.493772 -1.597949 17.C -1.493772 3.124696 -1.597949 18.C -3.143559 2.135593 -0.325274 19.C -2.135593 3.143559 -0.325274 20.H -3.774162 0.680532 -1.913427 21.H -0.680532 3.774162 -1.913427 22.H -3.809943 1.897974 0.500657 23.H -1.897974 3.809943 0.500657 24.H -1.840080 1.840080 -3.405413 25.C 2.105071 -2.105071 -2.384506 26.C 3.124696 -1.493772 -1.597949 27.C 1.493772 -3.124696 -1.597949 28.C 3.143559 -2.135593 -0.325274 29.C 2.135593 -3.143559 -0.325274 30.H 3.774162 -0.680532 -1.913427 31.H 0.680532 -3.774162 -1.913427 32.H 3.809943 -1.897974 0.500657 33.H 1.897974 -3.809943 0.500657 34.H 1.840080 -1.840080 -3.405413 35.C -2.105071 -2.105071 2.384506 36.C -1.493772 -3.124696 1.597949 37.C -3.124696 -1.493772 1.597949 38.C -3.143559 -2.135593 0.325274 39.C -2.135593 -3.143559 0.325274 40.H -1.840080 -1.840080 3.405413 41.H -0.680532 -3.774162 1.913427 42.H -3.774162 -0.680532 1.913427 43.H -3.809943 -1.897974 -0.500657 44.H -1.897974 -3.809943 -0.500657 45.C 2.105071 2.105071 2.384506 46.C 1.493772 3.124696 1.597949 47.C 3.124696 1.493772 1.597949 48.C 3.143559 2.135593 0.325274 49.C 2.135593 3.143559 0.325274 50.H 1.840080 1.840080 3.405413 51.H 0.680532 3.774162 1.913427 52.H 3.774162 0.680532 1.913427 53.H 3.809943 1.897974 -0.500657 54.H 1.897974 3.809943 -0.500657 bp d2 21A -282.597 3.Fe 0.831772 1.250265 -1.079753 4.Fe 0.831772 -1.250265 1.079753 5.Fe -0.831772 -1.250265 -1.079753 6.Fe -0.831772 1.250265 1.079753 7.S 1.338112 -0.945428 -1.094729 8.S 1.338112 0.945428 1.094729 9.S -1.338112 0.945428 -1.094729 10.S -1.338112 -0.945428 1.094729 15.C 2.720510 2.049786 -1.770234 16.C 1.972572 1.581461 -2.888679 17.C 1.972572 3.088136 -1.144073 18.C 0.762382 2.330371 -2.953756 19.C 0.762382 3.261547 -1.875530 20.H 2.272608 0.791383 -3.572397 21.H 2.272608 3.649548 -0.262874 22.H -0.023125 2.212066 -3.695847 23.H -0.023125 3.978509 -1.650450 24.H 3.691450 1.679796 -1.450703 25.C 2.720510 -2.049786 1.770234 26.C 1.972572 -1.581461 2.888679 27.C 1.972572 -3.088136 1.144073 28.C 0.762382 -2.330371 2.953756 29.C 0.762382 -3.261547 1.875530 30.H 2.272608 -0.791383 3.572397 31.H 2.272608 -3.649548 0.262874 32.H -0.023125 -2.212066 3.695847 33.H -0.023125 -3.978509 1.650450 34.H 3.691450 -1.679796 1.450703 35.C -2.720510 -2.049786 -1.770234 36.C -1.972572 -3.088136 -1.144073 37.C -1.972572 -1.581461 -2.888679 38.C -0.762382 -2.330371 -2.953756 39.C -0.762382 -3.261547 -1.875530 40.H -3.691450 -1.679796 -1.450703 41.H -2.272608 -3.649548 -0.262874 42.H -2.272608 -0.791383 -3.572397 43.H 0.023125 -2.212066 -3.695847 44.H 0.023125 -3.978509 -1.650450 45.C -2.720510 2.049786 1.770234 46.C -1.972572 3.088136 1.144073 47.C -1.972572 1.581461 2.888679 48.C -0.762382 2.330371 2.953756 49.C -0.762382 3.261547 1.875530 50.H -3.691450 1.679796 1.450703 51.H -2.272608 3.649548 0.262874 52.H -2.272608 0.791383 3.572397 53.H 0.023125 2.212066 3.695847 54.H 0.023125 3.978509 1.650450 bp d2 3A -282.703 3.Fe 0.815263 1.176538 -1.170339 4.Fe 0.815263 -1.176538 1.170339 5.Fe -0.815263 -1.176538 -1.170339 6.Fe -0.815263 1.176538 1.170339 7.S 1.379279 -1.002847 -1.008159 8.S 1.379279 1.002847 1.008159 9.S -1.379279 1.002847 -1.008159 10.S -1.379279 -1.002847 1.008159 15.C 2.693260 1.938381 -1.928168 16.C 1.941745 1.387379 -3.005596 17.C 1.941745 3.012883 -1.371483 18.C 0.725769 2.121344 -3.114798 19.C 0.725769 3.125960 -2.104860 20.H 2.243346 0.552980 -3.634318 21.H 2.243346 3.637189 -0.533775 22.H -0.063831 1.945594 -3.841516 23.H -0.063831 3.851740 -1.925275 24.H 3.669260 1.598443 -1.590022 25.C 2.693260 -1.938381 1.928168 26.C 1.941745 -1.387379 3.005596 27.C 1.941745 -3.012883 1.371483 28.C 0.725769 -2.121344 3.114798 29.C 0.725769 -3.125960 2.104860 30.H 2.243346 -0.552980 3.634318 31.H 2.243346 -3.637189 0.533775 32.H -0.063831 -1.945594 3.841516 33.H -0.063831 -3.851740 1.925275 34.H 3.669260 -1.598443 1.590022 35.C -2.693260 -1.938381 -1.928168 36.C -1.941745 -3.012883 -1.371483 37.C -1.941745 -1.387379 -3.005596 38.C -0.725769 -2.121344 -3.114798 39.C -0.725769 -3.125960 -2.104860 40.H -3.669260 -1.598443 -1.590022 41.H -2.243346 -3.637189 -0.533775 42.H -2.243346 -0.552980 -3.634318 43.H 0.063831 -1.945594 -3.841516 44.H 0.063831 -3.851740 -1.925275 45.C -2.693260 1.938381 1.928168 46.C -1.941745 3.012883 1.371483 47.C -1.941745 1.387379 3.005596 48.C -0.725769 2.121344 3.114798 49.C -0.725769 3.125960 2.104860 50.H -3.669260 1.598443 1.590022 51.H -2.243346 3.637189 0.533775 52.H -2.243346 0.552980 3.634318 53.H 0.063831 1.945594 3.841516 54.H 0.063831 3.851740 1.925275 bp d2 3B2 -283.049 3.Fe 0.831853 1.261646 -1.065010 4.Fe 0.831853 -1.261646 1.065010 5.Fe -0.831853 -1.261646 -1.065010 6.Fe -0.831853 1.261646 1.065010 7.S 1.340738 -0.933883 -1.106308 8.S 1.340738 0.933883 1.106308 9.S -1.340738 0.933883 -1.106308 10.S -1.340738 -0.933883 1.106308 15.C 2.724438 2.074571 -1.751236 16.C 1.976832 1.619166 -2.874660 17.C 1.976832 3.105630 -1.113746 18.C 0.767181 2.368769 -2.931484 19.C 0.767181 3.287455 -1.843179 20.H 2.276768 0.836939 -3.567040 21.H 2.276768 3.656909 -0.226411 22.H -0.018061 2.259010 -3.674842 23.H -0.018061 4.001847 -1.610219 24.H 3.695050 1.700887 -1.435793 25.C 2.724438 -2.074571 1.751236 26.C 1.976832 -1.619166 2.874660 27.C 1.976832 -3.105630 1.113746 28.C 0.767181 -2.368769 2.931484 29.C 0.767181 -3.287455 1.843179 30.H 2.276768 -0.836939 3.567040 31.H 2.276768 -3.656909 0.226411 32.H -0.018061 -2.259010 3.674842 33.H -0.018061 -4.001847 1.610219 34.H 3.695050 -1.700887 1.435793 35.C -2.724438 -2.074571 -1.751236 36.C -1.976832 -3.105630 -1.113746 37.C -1.976832 -1.619166 -2.874660 38.C -0.767181 -2.368769 -2.931484 39.C -0.767181 -3.287455 -1.843179 40.H -3.695050 -1.700887 -1.435793 41.H -2.276768 -3.656909 -0.226411 42.H -2.276768 -0.836939 -3.567040 43.H 0.018061 -2.259010 -3.674842 44.H 0.018061 -4.001847 -1.610219 45.C -2.724438 2.074571 1.751236 46.C -1.976832 3.105630 1.113746 47.C -1.976832 1.619166 2.874660 48.C -0.767181 2.368769 2.931484 49.C -0.767181 3.287455 1.843179 50.H -3.695050 1.700887 1.435793 51.H -2.276768 3.656909 0.226411 52.H -2.276768 0.836939 3.567040 53.H 0.018061 2.259010 3.674842 54.H 0.018061 4.001847 1.610219 bp d2 1B2 -282.620 3.Fe 0.829151 1.207752 -1.101953 4.Fe 0.829151 -1.207752 1.101953 5.Fe -0.829151 -1.207752 -1.101953 6.Fe -0.829151 1.207752 1.101953 7.S 1.364123 -0.974426 -1.067981 8.S 1.364123 0.974426 1.067981 9.S -1.364123 0.974426 -1.067981 10.S -1.364123 -0.974426 1.067981 15.C 2.718501 1.980944 -1.807414 16.C 1.971823 1.484004 -2.913894 17.C 1.971823 3.037360 -1.211400 18.C 0.763674 2.233293 -3.001722 19.C 0.763674 3.193320 -1.949523 20.H 2.271527 0.674636 -3.575460 21.H 2.271527 3.622163 -0.344941 22.H -0.020962 2.096430 -3.742115 23.H -0.020962 3.918101 -1.745545 24.H 3.688364 1.617591 -1.475891 25.C 2.718501 -1.980944 1.807414 26.C 1.971823 -1.484004 2.913894 27.C 1.971823 -3.037360 1.211400 28.C 0.763674 -2.233293 3.001722 29.C 0.763674 -3.193320 1.949523 30.H 2.271527 -0.674636 3.575460 31.H 2.271527 -3.622163 0.344941 32.H -0.020962 -2.096430 3.742115 33.H -0.020962 -3.918101 1.745545 34.H 3.688364 -1.617591 1.475891 35.C -2.718501 -1.980944 -1.807414 36.C -1.971823 -3.037360 -1.211400 37.C -1.971823 -1.484004 -2.913894 38.C -0.763674 -2.233293 -3.001722 39.C -0.763674 -3.193320 -1.949523 40.H -3.688364 -1.617591 -1.475891 41.H -2.271527 -3.622163 -0.344941 42.H -2.271527 -0.674636 -3.575460 43.H 0.020962 -2.096430 -3.742115 44.H 0.020962 -3.918101 -1.745545 45.C -2.718501 1.980944 1.807414 46.C -1.971823 3.037360 1.211400 47.C -1.971823 1.484004 2.913894 48.C -0.763674 2.233293 3.001722 49.C -0.763674 3.193320 1.949523 50.H -3.688364 1.617591 1.475891 51.H -2.271527 3.622163 0.344941 52.H -2.271527 0.674636 3.575460 53.H 0.020962 2.096430 3.742115 54.H 0.020962 3.918101 1.745545 bp d2 11A -282.677 3.Fe 0.826613 1.279294 -1.054296 4.Fe 0.826613 -1.279294 1.054296 5.Fe -0.826613 -1.279294 -1.054296 6.Fe -0.826613 1.279294 1.054296 7.S 1.347587 -0.918066 -1.113991 8.S 1.347587 0.918066 1.113991 9.S -1.347587 0.918066 -1.113991 10.S -1.347587 -0.918066 1.113991 15.C 2.713988 2.104457 -1.734332 16.C 1.964588 1.659808 -2.861435 17.C 1.964588 3.125843 -1.082532 18.C 0.752034 2.406386 -2.906222 19.C 0.752034 3.312446 -1.806800 20.H 2.265178 0.886695 -3.563863 21.H 2.265178 3.667623 -0.189456 22.H -0.034921 2.302882 -3.648822 23.H -0.034921 4.021590 -1.563323 24.H 3.686718 1.730151 -1.425858 25.C 2.713988 -2.104457 1.734332 26.C 1.964588 -1.659808 2.861435 27.C 1.964588 -3.125843 1.082532 28.C 0.752034 -2.406386 2.906222 29.C 0.752034 -3.312446 1.806800 30.H 2.265178 -0.886695 3.563863 31.H 2.265178 -3.667623 0.189456 32.H -0.034921 -2.302882 3.648822 33.H -0.034921 -4.021590 1.563323 34.H 3.686718 -1.730151 1.425858 35.C -2.713988 -2.104457 -1.734332 36.C -1.964588 -3.125843 -1.082532 37.C -1.964588 -1.659808 -2.861435 38.C -0.752034 -2.406386 -2.906222 39.C -0.752034 -3.312446 -1.806800 40.H -3.686718 -1.730151 -1.425858 41.H -2.265178 -3.667623 -0.189456 42.H -2.265178 -0.886695 -3.563863 43.H 0.034921 -2.302882 -3.648822 44.H 0.034921 -4.021590 -1.563323 45.C -2.713988 2.104457 1.734332 46.C -1.964588 3.125843 1.082532 47.C -1.964588 1.659808 2.861435 48.C -0.752034 2.406386 2.906222 49.C -0.752034 3.312446 1.806800 50.H -3.686718 1.730151 1.425858 51.H -2.265178 3.667623 0.189456 52.H -2.265178 0.886695 3.563863 53.H 0.034921 2.302882 3.648822 54.H 0.034921 4.021590 1.563323 bp d2 3B3 -282.563 3.Fe 0.837551 1.161462 -1.155978 4.Fe 0.837551 -1.161462 1.155978 5.Fe -0.837551 -1.161462 -1.155978 6.Fe -0.837551 1.161462 1.155978 7.S 1.364461 -1.032307 -1.037204 8.S 1.364461 1.032307 1.037204 9.S -1.364461 1.032307 -1.037204 10.S -1.364461 -1.032307 1.037204 15.C 2.735937 1.907636 -1.898630 16.C 1.990677 1.364975 -2.983835 17.C 1.990677 2.990261 -1.350840 18.C 0.784822 2.112217 -3.106738 19.C 0.784822 3.116699 -2.097491 20.H 2.289828 0.527201 -3.608837 21.H 2.289828 3.611291 -0.510117 22.H 0.001635 1.945143 -3.842053 23.H 0.001635 3.851215 -1.926939 24.H 3.704008 1.556938 -1.549587 25.C 2.735937 -1.907636 1.898630 26.C 1.990677 -1.364975 2.983835 27.C 1.990677 -2.990261 1.350840 28.C 0.784822 -2.112217 3.106738 29.C 0.784822 -3.116699 2.097491 30.H 2.289828 -0.527201 3.608837 31.H 2.289828 -3.611291 0.510117 32.H 0.001635 -1.945143 3.842053 33.H 0.001635 -3.851215 1.926939 34.H 3.704008 -1.556938 1.549587 35.C -2.735937 -1.907636 -1.898630 36.C -1.990677 -2.990261 -1.350840 37.C -1.990677 -1.364975 -2.983835 38.C -0.784822 -2.112217 -3.106738 39.C -0.784822 -3.116699 -2.097491 40.H -3.704008 -1.556938 -1.549587 41.H -2.289828 -3.611291 -0.510117 42.H -2.289828 -0.527201 -3.608837 43.H -0.001635 -1.945143 -3.842053 44.H -0.001635 -3.851215 -1.926939 45.C -2.735937 1.907636 1.898630 46.C -1.990677 2.990261 1.350840 47.C -1.990677 1.364975 2.983835 48.C -0.784822 2.112217 3.106738 49.C -0.784822 3.116699 2.097491 50.H -3.704008 1.556938 1.549587 51.H -2.289828 3.611291 0.510117 52.H -2.289828 0.527201 3.608837 53.H -0.001635 1.945143 3.842053 54.H -0.001635 3.851215 1.926939 bp c21A -282.984 3.Fe 0.039474 1.361808 -1.282157 4.Fe -0.039474 -1.361808 -1.282157 5.Fe -1.585434 -0.624249 0.820159 6.Fe 1.585434 0.624249 0.820159 7.S -1.747630 0.050657 -1.248540 8.S 1.747630 -0.050657 -1.248540 9.S -0.481131 1.370541 0.957941 10.S 0.481131 -1.370541 0.957941 15.C 0.061978 2.138192 -3.295684 16.C -1.077157 2.648653 -2.606821 17.C 1.228769 2.581813 -2.606821 18.C -0.614391 3.407756 -1.492217 19.C 0.810750 3.366447 -1.492217 20.H -2.116200 2.487376 -2.882970 21.H 2.256725 2.360621 -2.882970 22.H -1.238617 3.926929 -0.769250 23.H 1.464000 3.848590 -0.769250 24.H 0.044040 1.519345 -4.189320 25.C -0.061978 -2.138192 -3.295684 26.C 1.077157 -2.648653 -2.606821 27.C -1.228769 -2.581813 -2.606821 28.C 0.614391 -3.407756 -1.492217 29.C -0.810750 -3.366447 -1.492217 30.H 2.116200 -2.487376 -2.882970 31.H -2.256725 -2.360621 -2.882970 32.H 1.238617 -3.926929 -0.769250 33.H -1.464000 -3.848590 -0.769250 34.H -0.044040 -1.519345 -4.189320 35.C -2.324573 -0.915277 2.827106 36.C -2.340414 -2.161402 2.133942 37.C -3.185747 -0.014469 2.133942 38.C -3.733823 -0.703863 1.012380 39.C -3.211378 -2.030740 1.012380 40.H -1.755594 -0.691247 3.726511 41.H -1.785637 -3.054617 2.411874 42.H -3.388876 1.017205 2.411874 43.H -4.428342 -0.290283 0.284746 44.H -3.437487 -2.806807 0.284746 45.C 2.324573 0.915277 2.827106 46.C 2.340414 2.161402 2.133942 47.C 3.185747 0.014469 2.133942 48.C 3.733823 0.703863 1.012380 49.C 3.211378 2.030740 1.012380 50.H 1.755594 0.691247 3.726511 51.H 1.785637 3.054617 2.411874 52.H 3.388876 -1.017205 2.411874 53.H 4.428342 0.290283 0.284746 54.H 3.437487 2.806807 0.284746 Fe4S4 LDA Fe4S42+ LDA lda 11A1 -311.645 3.Fe 1 2 0 1.777527 62.810593 0.000000 4.Fe 1 2 3 1.777527 62.810593 -180.000000 5.Fe 1 2 3 1.777527 117.189407 90.000000 6.Fe 1 2 3 1.777527 117.189407 -90.000000 7.S 1 2 3 1.948430 47.047197 90.000000 8.S 1 2 3 1.948430 47.047197 -90.000000 9.S 1 2 3 1.948430 132.952803 0.000000 10.S 1 2 3 1.948430 132.952803 -180.000000 15.C 11 1 2 1.204530 90.000000 0.000000 16.C 11 1 2 1.204530 90.000000 72.000000 17.C 11 1 2 1.204530 90.000000 -72.000000 18.C 11 1 2 1.204530 90.000000 144.000000 19.C 11 1 2 1.204530 90.000000 -144.000000 20.H 11 1 2 2.296619 90.000000 72.000000 21.H 11 1 2 2.296619 90.000000 -72.000000 22.H 11 1 2 2.296619 90.000000 144.000000 23.H 11 1 2 2.296619 90.000000 -144.000000 24.H 11 1 2 2.296619 90.000000 0.000000 25.C 12 1 2 1.204530 90.000000 0.000000 26.C 12 1 2 1.204530 90.000000 72.000000 27.C 12 1 2 1.204530 90.000000 -72.000000 28.C 12 1 2 1.204530 90.000000 144.000000 29.C 12 1 2 1.204530 90.000000 -144.000000 30.H 12 1 2 2.296619 90.000000 72.000000 31.H 12 1 2 2.296619 90.000000 -72.000000 32.H 12 1 2 2.296619 90.000000 144.000000 33.H 12 1 2 2.296619 90.000000 -144.000000 34.H 12 1 2 2.296619 90.000000 0.000000 35.C 13 1 2 1.204530 90.000000 -180.000000 36.C 13 1 2 1.204530 90.000000 108.000000 37.C 13 1 2 1.204530 90.000000 -108.000000 38.C 13 1 2 1.204530 90.000000 -36.000000 39.C 13 1 2 1.204530 90.000000 36.000000 40.H 13 1 2 2.296619 90.000000 -180.000000 41.H 13 1 2 2.296619 90.000000 108.000000 42.H 13 1 2 2.296619 90.000000 -108.000000 43.H 13 1 2 2.296619 90.000000 -36.000000 44.H 13 1 2 2.296619 90.000000 36.000000 45.C 14 1 2 1.204530 90.000000 -180.000000 46.C 14 1 2 1.204530 90.000000 108.000000 47.C 14 1 2 1.204530 90.000000 -108.000000 48.C 14 1 2 1.204530 90.000000 -36.000000 49.C 14 1 2 1.204530 90.000000 36.000000 50.H 14 1 2 2.296619 90.000000 -180.000000 51.H 14 1 2 2.296619 90.000000 108.000000 52.H 14 1 2 2.296619 90.000000 -108.000000 53.H 14 1 2 2.296619 90.000000 -36.000000 54.H 14 1 2 2.296619 90.000000 36.000000 lda 3B1 -311.800 3.Fe -1.157269 1.157269 -0.728478 4.Fe 1.157269 -1.157269 -0.728478 5.Fe -1.157269 -1.157269 0.728478 6.Fe 1.157269 1.157269 0.728478 7.S -0.945352 -0.945352 -1.400294 8.S 0.945352 0.945352 -1.400294 9.S -0.945352 0.945352 1.400294 10.S 0.945352 -0.945352 1.400294 15.C -1.915026 1.915026 -2.523144 16.C -2.963766 1.344648 -1.763214 17.C -1.344648 2.963766 -1.763214 18.C -3.041544 2.040874 -0.533621 19.C -2.040874 3.041544 -0.533621 20.H -3.601525 0.512700 -2.071704 21.H -0.512700 3.601525 -2.071704 22.H -3.749905 1.840906 0.274017 23.H -1.840906 3.749905 0.274017 24.H -1.600823 1.600823 -3.521440 25.C 1.915026 -1.915026 -2.523144 26.C 2.963766 -1.344648 -1.763214 27.C 1.344648 -2.963766 -1.763214 28.C 3.041544 -2.040874 -0.533621 29.C 2.040874 -3.041544 -0.533621 30.H 3.601525 -0.512700 -2.071704 31.H 0.512700 -3.601525 -2.071704 32.H 3.749905 -1.840906 0.274017 33.H 1.840906 -3.749905 0.274017 34.H 1.600823 -1.600823 -3.521440 35.C -1.915026 -1.915026 2.523144 36.C -1.344648 -2.963766 1.763214 37.C -2.963766 -1.344648 1.763214 38.C -3.041544 -2.040874 0.533621 39.C -2.040874 -3.041544 0.533621 40.H -1.600823 -1.600823 3.521440 41.H -0.512700 -3.601525 2.071704 42.H -3.601525 -0.512700 2.071704 43.H -3.749905 -1.840906 -0.274017 44.H -1.840906 -3.749905 -0.274017 45.C 1.915026 1.915026 2.523144 46.C 1.344648 2.963766 1.763214 47.C 2.963766 1.344648 1.763214 48.C 3.041544 2.040874 0.533621 49.C 2.040874 3.041544 0.533621 50.H 1.600823 1.600823 3.521440 51.H 0.512700 3.601525 2.071704 52.H 3.601525 0.512700 2.071704 53.H 3.749905 1.840906 -0.274017 54.H 1.840906 3.749905 -0.274017 lda 1B1 -311.675 3.Fe -1.157052 1.157052 -0.729425 4.Fe 1.157052 -1.157052 -0.729425 5.Fe -1.157052 -1.157052 0.729425 6.Fe 1.157052 1.157052 0.729425 7.S -0.946103 -0.946103 -1.399449 8.S 0.946103 0.946103 -1.399449 9.S -0.946103 0.946103 1.399449 10.S 0.946103 -0.946103 1.399449 15.C -1.913540 1.913540 -2.524310 16.C -2.962564 1.343464 -1.764575 17.C -1.343464 2.962564 -1.764575 18.C -3.040822 2.040163 -0.535297 19.C -2.040163 3.040822 -0.535297 20.H -3.600208 0.511390 -2.072991 21.H -0.511390 3.600208 -2.072991 22.H -3.749503 1.840509 0.272147 23.H -1.840509 3.749503 0.272147 24.H -1.598944 1.598944 -3.522366 25.C 1.913540 -1.913540 -2.524310 26.C 2.962564 -1.343464 -1.764575 27.C 1.343464 -2.962564 -1.764575 28.C 3.040822 -2.040163 -0.535297 29.C 2.040163 -3.040822 -0.535297 30.H 3.600208 -0.511390 -2.072991 31.H 0.511390 -3.600208 -2.072991 32.H 3.749503 -1.840509 0.272147 33.H 1.840509 -3.749503 0.272147 34.H 1.598944 -1.598944 -3.522366 35.C -1.913540 -1.913540 2.524310 36.C -1.343464 -2.962564 1.764575 37.C -2.962564 -1.343464 1.764575 38.C -3.040822 -2.040163 0.535297 39.C -2.040163 -3.040822 0.535297 40.H -1.598944 -1.598944 3.522366 41.H -0.511390 -3.600208 2.072991 42.H -3.600208 -0.511390 2.072991 43.H -3.749503 -1.840509 -0.272147 44.H -1.840509 -3.749503 -0.272147 45.C 1.913540 1.913540 2.524310 46.C 1.343464 2.962564 1.764575 47.C 2.962564 1.343464 1.764575 48.C 3.040822 2.040163 0.535297 49.C 2.040163 3.040822 0.535297 50.H 1.598944 1.598944 3.522366 51.H 0.511390 3.600208 2.072991 52.H 3.600208 0.511390 2.072991 53.H 3.749503 1.840509 -0.272147 54.H 1.840509 3.749503 -0.272147 lda 13E -311.793 3.Fe -1.121810 1.121810 -0.805717 4.Fe 1.121810 -1.121810 -0.805717 5.Fe -1.121810 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1.433769 3.052611 1.476768 47.C 3.052611 1.433769 1.476768 48.C 3.051046 2.050546 0.203355 49.C 2.050546 3.051046 0.203355 50.H 1.803277 1.803277 3.297899 51.H 0.621673 3.710321 1.796328 52.H 3.710321 0.621673 1.796328 53.H 3.707335 1.798445 -0.633264 54.H 1.798445 3.707335 -0.633264 lda d2 21A -311.758 3.Fe 0.800322 1.215831 -1.052021 4.Fe 0.800322 -1.215831 1.052021 5.Fe -0.800322 -1.215831 -1.052021 6.Fe -0.800322 1.215831 1.052021 7.S 1.326027 -0.928015 -1.072517 8.S 1.326027 0.928015 1.072517 9.S -1.326027 0.928015 -1.072517 10.S -1.326027 -0.928015 1.072517 15.C 2.641687 1.968865 -1.703597 16.C 1.896491 1.499700 -2.812722 17.C 1.896491 2.999052 -1.079905 18.C 0.690738 2.239926 -2.874508 19.C 0.690738 3.166576 -1.803568 20.H 2.198675 0.706185 -3.499910 21.H 2.198675 3.565067 -0.195870 22.H -0.100389 2.117608 -3.617720 23.H -0.100389 3.884495 -1.575710 24.H 3.619575 1.600764 -1.385090 25.C 2.641687 -1.968865 1.703597 26.C 1.896491 -1.499700 2.812722 27.C 1.896491 -2.999052 1.079905 28.C 0.690738 -2.239926 2.874508 29.C 0.690738 -3.166576 1.803568 30.H 2.198675 -0.706185 3.499910 31.H 2.198675 -3.565067 0.195870 32.H -0.100389 -2.117608 3.617720 33.H -0.100389 -3.884495 1.575710 34.H 3.619575 -1.600764 1.385090 35.C -2.641687 -1.968865 -1.703597 36.C -1.896491 -2.999052 -1.079905 37.C -1.896491 -1.499700 -2.812722 38.C -0.690738 -2.239926 -2.874508 39.C -0.690738 -3.166576 -1.803568 40.H -3.619575 -1.600764 -1.385090 41.H -2.198675 -3.565067 -0.195870 42.H -2.198675 -0.706185 -3.499910 43.H 0.100389 -2.117608 -3.617720 44.H 0.100389 -3.884495 -1.575710 45.C -2.641687 1.968865 1.703597 46.C -1.896491 2.999052 1.079905 47.C -1.896491 1.499700 2.812722 48.C -0.690738 2.239926 2.874508 49.C -0.690738 3.166576 1.803568 50.H -3.619575 1.600764 1.385090 51.H -2.198675 3.565067 0.195870 52.H -2.198675 0.706185 3.499910 53.H 0.100389 2.117608 3.617720 54.H 0.100389 3.884495 1.575710 lda d2 3A -311.782 3.Fe 0.760594 1.140757 -1.151653 4.Fe 0.760594 -1.140757 1.151653 5.Fe -0.760594 -1.140757 -1.151653 6.Fe -0.760594 1.140757 1.151653 7.S 1.380277 -0.969676 -0.960501 8.S 1.380277 0.969676 0.960501 9.S -1.380277 0.969676 -0.960501 10.S -1.380277 -0.969676 0.960501 15.C 2.579179 1.868715 -1.886565 16.C 1.824169 1.302492 -2.946066 17.C 1.824169 2.933551 -1.330439 18.C 0.602537 2.017383 -3.044749 19.C 0.602537 3.025433 -2.046237 20.H 2.129785 0.463421 -3.575358 21.H 2.129785 3.570791 -0.497388 22.H -0.197575 1.825378 -3.763361 23.H -0.197575 3.745839 -1.861071 24.H 3.568172 1.542146 -1.556876 25.C 2.579179 -1.868715 1.886565 26.C 1.824169 -1.302492 2.946066 27.C 1.824169 -2.933551 1.330439 28.C 0.602537 -2.017383 3.044749 29.C 0.602537 -3.025433 2.046237 30.H 2.129785 -0.463421 3.575358 31.H 2.129785 -3.570791 0.497388 32.H -0.197575 -1.825378 3.763361 33.H -0.197575 -3.745839 1.861071 34.H 3.568172 -1.542146 1.556876 35.C -2.579179 -1.868715 -1.886565 36.C -1.824169 -2.933551 -1.330439 37.C -1.824169 -1.302492 -2.946066 38.C -0.602537 -2.017383 -3.044749 39.C -0.602537 -3.025433 -2.046237 40.H -3.568172 -1.542146 -1.556876 41.H -2.129785 -3.570791 -0.497388 42.H -2.129785 -0.463421 -3.575358 43.H 0.197575 -1.825378 -3.763361 44.H 0.197575 -3.745839 -1.861071 45.C -2.579179 1.868715 1.886565 46.C -1.824169 2.933551 1.330439 47.C -1.824169 1.302492 2.946066 48.C -0.602537 2.017383 3.044749 49.C -0.602537 3.025433 2.046237 50.H -3.568172 1.542146 1.556876 51.H -2.129785 3.570791 0.497388 52.H -2.129785 0.463421 3.575358 53.H 0.197575 1.825378 3.763361 54.H 0.197575 3.745839 1.861071 lda d2 3B2 -312.080 3.Fe 0.793810 1.238346 -1.034423 4.Fe 0.793810 -1.238346 1.034423 5.Fe -0.793810 -1.238346 -1.034423 6.Fe -0.793810 1.238346 1.034423 7.S 1.334378 -0.905543 -1.084059 8.S 1.334378 0.905543 1.084059 9.S -1.334378 0.905543 -1.084059 10.S -1.334378 -0.905543 1.084059 15.C 2.633185 2.014138 -1.682462 16.C 1.886544 1.561814 -2.796923 17.C 1.886544 3.030278 -1.038970 18.C 0.678455 2.298402 -2.842207 19.C 0.678455 3.205963 -1.755732 20.H 2.189421 0.781459 -3.498690 21.H 2.189421 3.581920 -0.146153 22.H -0.114488 2.186183 -3.585049 23.H -0.114488 3.916963 -1.513067 24.H 3.613316 1.644072 -1.373336 25.C 2.633185 -2.014138 1.682462 26.C 1.886544 -1.561814 2.796923 27.C 1.886544 -3.030278 1.038970 28.C 0.678455 -2.298402 2.842207 29.C 0.678455 -3.205963 1.755732 30.H 2.189421 -0.781459 3.498690 31.H 2.189421 -3.581920 0.146153 32.H -0.114488 -2.186183 3.585049 33.H -0.114488 -3.916963 1.513067 34.H 3.613316 -1.644072 1.373336 35.C -2.633185 -2.014138 -1.682462 36.C -1.886544 -3.030278 -1.038970 37.C -1.886544 -1.561814 -2.796923 38.C -0.678455 -2.298402 -2.842207 39.C -0.678455 -3.205963 -1.755732 40.H -3.613316 -1.644072 -1.373336 41.H -2.189421 -3.581920 -0.146153 42.H -2.189421 -0.781459 -3.498690 43.H 0.114488 -2.186183 -3.585049 44.H 0.114488 -3.916963 -1.513067 45.C -2.633185 2.014138 1.682462 46.C -1.886544 3.030278 1.038970 47.C -1.886544 1.561814 2.796923 48.C -0.678455 2.298402 2.842207 49.C -0.678455 3.205963 1.755732 50.H -3.613316 1.644072 1.373336 51.H -2.189421 3.581920 0.146153 52.H -2.189421 0.781459 3.498690 53.H 0.114488 2.186183 3.585049 54.H 0.114488 3.916963 1.513067 lda d2 1B2 -311.819 3.Fe 0.795129 1.232241 -1.036865 4.Fe 0.795129 -1.232241 1.036865 5.Fe -0.795129 -1.232241 -1.036865 6.Fe -0.795129 1.232241 1.036865 7.S 1.336575 -0.912249 -1.084143 8.S 1.336575 0.912249 1.084143 9.S -1.336575 0.912249 -1.084143 10.S -1.336575 -0.912249 1.084143 15.C 2.633779 1.999862 -1.682777 16.C 1.887490 1.544242 -2.796547 17.C 1.887490 3.019356 -1.043478 18.C 0.679968 2.282149 -2.845596 19.C 0.679968 3.193820 -1.762140 20.H 2.190147 0.761058 -3.495210 21.H 2.190147 3.573861 -0.152393 22.H -0.112400 2.168126 -3.588738 23.H -0.112400 3.906534 -1.522764 24.H 3.613200 1.629850 -1.371432 25.C 2.633779 -1.999862 1.682777 26.C 1.887490 -1.544242 2.796547 27.C 1.887490 -3.019356 1.043478 28.C 0.679968 -2.282149 2.845596 29.C 0.679968 -3.193820 1.762140 30.H 2.190147 -0.761058 3.495210 31.H 2.190147 -3.573861 0.152393 32.H -0.112400 -2.168126 3.588738 33.H -0.112400 -3.906534 1.522764 34.H 3.613200 -1.629850 1.371432 35.C -2.633779 -1.999862 -1.682777 36.C -1.887490 -3.019356 -1.043478 37.C -1.887490 -1.544242 -2.796547 38.C -0.679968 -2.282149 -2.845596 39.C -0.679968 -3.193820 -1.762140 40.H -3.613200 -1.629850 -1.371432 41.H -2.190147 -3.573861 -0.152393 42.H -2.190147 -0.761058 -3.495210 43.H 0.112400 -2.168126 -3.588738 44.H 0.112400 -3.906534 -1.522764 45.C -2.633779 1.999862 1.682777 46.C -1.887490 3.019356 1.043478 47.C -1.887490 1.544242 2.796547 48.C -0.679968 2.282149 2.845596 49.C -0.679968 3.193820 1.762140 50.H -3.613200 1.629850 1.371432 51.H -2.190147 3.573861 0.152393 52.H -2.190147 0.761058 3.495210 53.H 0.112400 2.168126 3.588738 54.H 0.112400 3.906534 1.522764 lda d2 11A -311.804 3.Fe 0.795129 1.232241 -1.036865 4.Fe 0.795129 -1.232241 1.036865 5.Fe -0.795129 -1.232241 -1.036865 6.Fe -0.795129 1.232241 1.036865 7.S 1.336575 -0.912249 -1.084143 8.S 1.336575 0.912249 1.084143 9.S -1.336575 0.912249 -1.084143 10.S -1.336575 -0.912249 1.084143 15.C 2.633779 1.999862 -1.682777 16.C 1.887490 1.544242 -2.796547 17.C 1.887490 3.019356 -1.043478 18.C 0.679968 2.282149 -2.845596 19.C 0.679968 3.193820 -1.762140 20.H 2.190147 0.761058 -3.495210 21.H 2.190147 3.573861 -0.152393 22.H -0.112400 2.168126 -3.588738 23.H -0.112400 3.906534 -1.522764 24.H 3.613200 1.629850 -1.371432 25.C 2.633779 -1.999862 1.682777 26.C 1.887490 -1.544242 2.796547 27.C 1.887490 -3.019356 1.043478 28.C 0.679968 -2.282149 2.845596 29.C 0.679968 -3.193820 1.762140 30.H 2.190147 -0.761058 3.495210 31.H 2.190147 -3.573861 0.152393 32.H -0.112400 -2.168126 3.588738 33.H -0.112400 -3.906534 1.522764 34.H 3.613200 -1.629850 1.371432 35.C -2.633779 -1.999862 -1.682777 36.C -1.887490 -3.019356 -1.043478 37.C -1.887490 -1.544242 -2.796547 38.C -0.679968 -2.282149 -2.845596 39.C -0.679968 -3.193820 -1.762140 40.H -3.613200 -1.629850 -1.371432 41.H -2.190147 -3.573861 -0.152393 42.H -2.190147 -0.761058 -3.495210 43.H 0.112400 -2.168126 -3.588738 44.H 0.112400 -3.906534 -1.522764 45.C -2.633779 1.999862 1.682777 46.C -1.887490 3.019356 1.043478 47.C -1.887490 1.544242 2.796547 48.C -0.679968 2.282149 2.845596 49.C -0.679968 3.193820 1.762140 50.H -3.613200 1.629850 1.371432 51.H -2.190147 3.573861 0.152393 52.H -2.190147 0.761058 3.495210 53.H 0.112400 2.168126 3.588738 54.H 0.112400 3.906534 1.522764 lda d2 3B3 -311.565 3.Fe 0.802792 1.139023 -1.105694 4.Fe 0.802792 -1.139023 1.105694 5.Fe -0.802792 -1.139023 -1.105694 6.Fe -0.802792 1.139023 1.105694 7.S 1.351276 -0.993250 -1.023190 8.S 1.351276 0.993250 1.023190 9.S -1.351276 0.993250 -1.023190 10.S -1.351276 -0.993250 1.023190 15.C 2.654988 1.853890 -1.799643 16.C 1.913051 1.326040 -2.882090 17.C 1.913051 2.920188 -1.239890 18.C 0.712571 2.066109 -2.991324 19.C 0.712571 3.051346 -1.976389 20.H 2.214426 0.492705 -3.521730 21.H 2.214426 3.534805 -0.387932 22.H -0.076441 1.904973 -3.730182 23.H -0.076441 3.785094 -1.793388 24.H 3.630260 1.499997 -1.456105 25.C 2.654988 -1.853890 1.799643 26.C 1.913051 -1.326040 2.882090 27.C 1.913051 -2.920188 1.239890 28.C 0.712571 -2.066109 2.991324 29.C 0.712571 -3.051346 1.976389 30.H 2.214426 -0.492705 3.521730 31.H 2.214426 -3.534805 0.387932 32.H -0.076441 -1.904973 3.730182 33.H -0.076441 -3.785094 1.793388 34.H 3.630260 -1.499997 1.456105 35.C -2.654988 -1.853890 -1.799643 36.C -1.913051 -2.920188 -1.239890 37.C -1.913051 -1.326040 -2.882090 38.C -0.712571 -2.066109 -2.991324 39.C -0.712571 -3.051346 -1.976389 40.H -3.630260 -1.499997 -1.456105 41.H -2.214426 -3.534805 -0.387932 42.H -2.214426 -0.492705 -3.521730 43.H 0.076441 -1.904973 -3.730182 44.H 0.076441 -3.785094 -1.793388 45.C -2.654988 1.853890 1.799643 46.C -1.913051 2.920188 1.239890 47.C -1.913051 1.326040 2.882090 48.C -0.712571 2.066109 2.991324 49.C -0.712571 3.051346 1.976389 50.H -3.630260 1.499997 1.456105 51.H -2.214426 3.534805 0.387932 52.H -2.214426 0.492705 3.521730 53.H 0.076441 1.904973 3.730182 54.H 0.076441 3.785094 1.793388 lda c21A -312.191 3.Fe 0.005761 1.321823 -0.914126 4.Fe -0.005761 -1.321823 -0.914126 5.Fe -1.529914 -0.661514 1.129363 6.Fe 1.529914 0.661514 1.129363 7.S -1.720534 0.007499 -0.884265 8.S 1.720534 -0.007499 -0.884265 9.S -0.517073 1.311558 1.267378 10.S 0.517073 -1.311558 1.267378 15.C 0.008921 2.046611 -2.880958 16.C -1.134464 2.525368 -2.196749 17.C 1.156435 2.515383 -2.196749 18.C -0.693600 3.290029 -1.089674 19.C 0.722254 3.283857 -1.089674 20.H -2.173910 2.337784 -2.474195 21.H 2.194206 2.318745 -2.474195 22.H -1.333303 3.795781 -0.363309 23.H 1.366341 3.784014 -0.363309 24.H 0.006211 1.424925 -3.778795 25.C -0.008921 -2.046611 -2.880958 26.C 1.134464 -2.525368 -2.196749 27.C -1.156435 -2.515383 -2.196749 28.C 0.693600 -3.290029 -1.089674 29.C -0.722254 -3.283857 -1.089674 30.H 2.173910 -2.337784 -2.474195 31.H -2.194206 -2.318745 -2.474195 32.H 1.333303 -3.795781 -0.363309 33.H -1.366341 -3.784014 -0.363309 34.H -0.006211 -1.424925 -3.778795 35.C -2.216765 -0.958500 3.089715 36.C -2.190349 -2.194580 2.400771 37.C -3.099232 -0.092565 2.400771 38.C -3.618211 -0.793467 1.286038 39.C -3.056490 -2.092584 1.286038 40.H -1.654740 -0.715487 3.994343 41.H -1.604356 -3.073071 2.680317 42.H -3.337875 0.936116 2.680317 43.H -4.327726 -0.400720 0.554178 44.H -3.256352 -2.878534 0.554178 45.C 2.216765 0.958500 3.089715 46.C 2.190349 2.194580 2.400771 47.C 3.099232 0.092565 2.400771 48.C 3.618211 0.793467 1.286038 49.C 3.056490 2.092584 1.286038 50.H 1.654740 0.715487 3.994343 51.H 1.604356 3.073071 2.680317 52.H 3.337875 -0.936116 2.680317 53.H 4.327726 0.400720 0.554178 54.H 3.256352 2.878534 0.554178 Cationic Ru clusters (Table 6) Ru4S42+ BP86 bp 11A1 -278.436 3.Ru -1.239788 1.239788 -0.896429 4.Ru 1.239788 -1.239788 -0.896429 5.Ru -1.239788 -1.239788 0.896429 6.Ru 1.239788 1.239788 0.896429 7.S -1.093024 -1.093024 -1.440614 8.S 1.093024 1.093024 -1.440614 9.S -1.093024 1.093024 1.440614 10.S 1.093024 -1.093024 1.440614 15.C -2.088874 2.088874 -2.877809 16.C -3.178479 1.540888 -2.128735 17.C -1.540888 3.178479 -2.128735 18.C -3.303906 2.291818 -0.916707 19.C -2.291818 3.303906 -0.916707 20.H -3.801916 0.701008 -2.428081 21.H -0.701008 3.801916 -2.428081 22.H -4.039421 2.122955 -0.133010 23.H -2.122955 4.039421 -0.133010 24.H -1.738664 1.738664 -3.846512 25.C 2.088874 -2.088874 -2.877809 26.C 3.178479 -1.540888 -2.128735 27.C 1.540888 -3.178479 -2.128735 28.C 3.303906 -2.291818 -0.916707 29.C 2.291818 -3.303906 -0.916707 30.H 3.801916 -0.701008 -2.428081 31.H 0.701008 -3.801916 -2.428081 32.H 4.039421 -2.122955 -0.133010 33.H 2.122955 -4.039421 -0.133010 34.H 1.738664 -1.738664 -3.846512 35.C -2.088874 -2.088874 2.877809 36.C -1.540888 -3.178479 2.128735 37.C -3.178479 -1.540888 2.128735 38.C -3.303906 -2.291818 0.916707 39.C -2.291818 -3.303906 0.916707 40.H -1.738664 -1.738664 3.846512 41.H -0.701008 -3.801916 2.428081 42.H -3.801916 -0.701008 2.428081 43.H -4.039421 -2.122955 0.133010 44.H -2.122955 -4.039421 0.133010 45.C 2.088874 2.088874 2.877809 46.C 1.540888 3.178479 2.128735 47.C 3.178479 1.540888 2.128735 48.C 3.303906 2.291818 0.916707 49.C 2.291818 3.303906 0.916707 50.H 1.738664 1.738664 3.846512 51.H 0.701008 3.801916 2.428081 52.H 3.801916 0.701008 2.428081 53.H 4.039421 2.122955 0.133010 54.H 2.122955 4.039421 0.133010 bp 3B1 -278.527 3.Ru -1.249509 1.249509 -0.881472 4.Ru 1.249509 -1.249509 -0.881472 5.Ru -1.249509 -1.249509 0.881472 6.Ru 1.249509 1.249509 0.881472 7.S -1.077311 -1.077311 -1.462483 8.S 1.077311 1.077311 -1.462483 9.S -1.077311 1.077311 1.462483 10.S 1.077311 -1.077311 1.462483 15.C -2.109812 2.109812 -2.849943 16.C -3.194908 1.556176 -2.096584 17.C -1.556176 3.194908 -2.096584 18.C -3.311898 2.299106 -0.877624 19.C -2.299106 3.311898 -0.877624 20.H -3.820868 0.717838 -2.397634 21.H -0.717838 3.820868 -2.397634 22.H -4.042396 2.124618 -0.089465 23.H -2.124618 4.042396 -0.089465 24.H -1.766178 1.766178 -3.824160 25.C 2.109812 -2.109812 -2.849943 26.C 3.194908 -1.556176 -2.096584 27.C 1.556176 -3.194908 -2.096584 28.C 3.311898 -2.299106 -0.877624 29.C 2.299106 -3.311898 -0.877624 30.H 3.820868 -0.717838 -2.397634 31.H 0.717838 -3.820868 -2.397634 32.H 4.042396 -2.124618 -0.089465 33.H 2.124618 -4.042396 -0.089465 34.H 1.766178 -1.766178 -3.824160 35.C -2.109812 -2.109812 2.849943 36.C -1.556176 -3.194908 2.096584 37.C -3.194908 -1.556176 2.096584 38.C -3.311898 -2.299106 0.877624 39.C -2.299106 -3.311898 0.877624 40.H -1.766178 -1.766178 3.824160 41.H -0.717838 -3.820868 2.397634 42.H -3.820868 -0.717838 2.397634 43.H -4.042396 -2.124618 0.089465 44.H -2.124618 -4.042396 0.089465 45.C 2.109812 2.109812 2.849943 46.C 1.556176 3.194908 2.096584 47.C 3.194908 1.556176 2.096584 48.C 3.311898 2.299106 0.877624 49.C 2.299106 3.311898 0.877624 50.H 1.766178 1.766178 3.824160 51.H 0.717838 3.820868 2.397634 52.H 3.820868 0.717838 2.397634 53.H 4.042396 2.124618 0.089465 54.H 2.124618 4.042396 0.089465 bp 13E -278.750 3.Ru -1.234842 1.234842 -0.888634 4.Ru 1.234842 -1.234842 -0.888634 5.Ru -1.234842 -1.234842 0.888634 6.Ru 1.234842 1.234842 0.888634 7.S -1.097053 -1.097053 -1.459743 8.S 1.097053 1.097053 -1.459743 9.S -1.097053 1.097053 1.459743 10.S 1.097053 -1.097053 1.459743 15.C -2.083176 2.083176 -2.860173 16.C -3.167731 1.536209 -2.113145 17.C -1.536209 3.167731 -2.113145 18.C -3.291055 2.282719 -0.904428 19.C -2.282719 3.291055 -0.904428 20.H -3.791316 0.697082 -2.412659 21.H -0.697082 3.791316 -2.412659 22.H -4.025204 2.112862 -0.120288 23.H -2.112862 4.025204 -0.120288 24.H -1.734424 1.734424 -3.829422 25.C 2.083176 -2.083176 -2.860173 26.C 3.167731 -1.536209 -2.113145 27.C 1.536209 -3.167731 -2.113145 28.C 3.291055 -2.282719 -0.904428 29.C 2.282719 -3.291055 -0.904428 30.H 3.791316 -0.697082 -2.412659 31.H 0.697082 -3.791316 -2.412659 32.H 4.025204 -2.112862 -0.120288 33.H 2.112862 -4.025204 -0.120288 34.H 1.734424 -1.734424 -3.829422 35.C -2.083176 -2.083176 2.860173 36.C -1.536209 -3.167731 2.113145 37.C -3.167731 -1.536209 2.113145 38.C -3.291055 -2.282719 0.904428 39.C -2.282719 -3.291055 0.904428 40.H -1.734424 -1.734424 3.829422 41.H -0.697082 -3.791316 2.412659 42.H -3.791316 -0.697082 2.412659 43.H -4.025204 -2.112862 0.120288 44.H -2.112862 -4.025204 0.120288 45.C 2.083176 2.083176 2.860173 46.C 1.536209 3.167731 2.113145 47.C 3.167731 1.536209 2.113145 48.C 3.291055 2.282719 0.904428 49.C 2.282719 3.291055 0.904428 50.H 1.734424 1.734424 3.829422 51.H 0.697082 3.791316 2.412659 52.H 3.791316 0.697082 2.412659 53.H 4.025204 2.112862 0.120288 54.H 2.112862 4.025204 0.120288 bp 21A1 -278.733 3.Ru -1.249745 1.249745 -0.857657 4.Ru 1.249745 -1.249745 -0.857657 5.Ru -1.249745 -1.249745 0.857657 6.Ru 1.249745 1.249745 0.857657 7.S -1.069229 -1.069229 -1.489323 8.S 1.069229 1.069229 -1.489323 9.S -1.069229 1.069229 1.489323 10.S 1.069229 -1.069229 1.489323 15.C -2.119304 2.119304 -2.806835 16.C -3.197099 1.560594 -2.050445 17.C -1.560594 3.197099 -2.050445 18.C -3.304503 2.293087 -0.826581 19.C -2.293087 3.304503 -0.826581 20.H -3.824853 0.725305 -2.352858 21.H -0.725305 3.824853 -2.352858 22.H -4.028276 2.112649 -0.034854 23.H -2.112649 4.028276 -0.034854 24.H -1.783505 1.783505 -3.785463 25.C 2.119304 -2.119304 -2.806835 26.C 3.197099 -1.560594 -2.050445 27.C 1.560594 -3.197099 -2.050445 28.C 3.304503 -2.293087 -0.826581 29.C 2.293087 -3.304503 -0.826581 30.H 3.824853 -0.725305 -2.352858 31.H 0.725305 -3.824853 -2.352858 32.H 4.028276 -2.112649 -0.034854 33.H 2.112649 -4.028276 -0.034854 34.H 1.783505 -1.783505 -3.785463 35.C -2.119304 -2.119304 2.806835 36.C -1.560594 -3.197099 2.050445 37.C -3.197099 -1.560594 2.050445 38.C -3.304503 -2.293087 0.826581 39.C -2.293087 -3.304503 0.826581 40.H -1.783505 -1.783505 3.785463 41.H -0.725305 -3.824853 2.352858 42.H -3.824853 -0.725305 2.352858 43.H -4.028276 -2.112649 0.034854 44.H -2.112649 -4.028276 0.034854 45.C 2.119304 2.119304 2.806835 46.C 1.560594 3.197099 2.050445 47.C 3.197099 1.560594 2.050445 48.C 3.304503 2.293087 0.826581 49.C 2.293087 3.304503 0.826581 50.H 1.783505 1.783505 3.785463 51.H 0.725305 3.824853 2.352858 52.H 3.824853 0.725305 2.352858 53.H 4.028276 2.112649 0.034854 54.H 2.112649 4.028276 0.034854 bp 3a2 -278.887 3.Ru -1.247625 1.247625 -0.848884 4.Ru 1.247625 -1.247625 -0.848884 5.Ru -1.247625 -1.247625 0.848884 6.Ru 1.247625 1.247625 0.848884 7.S -1.071658 -1.071658 -1.485146 8.S 1.071658 1.071658 -1.485146 9.S -1.071658 1.071658 1.485146 10.S 1.071658 -1.071658 1.485146 15.C -2.124667 2.124667 -2.792641 16.C -3.198100 1.565491 -2.036825 17.C -1.565491 3.198100 -2.036825 18.C -3.302342 2.293335 -0.813890 19.C -2.293335 3.302342 -0.813890 20.H -3.826466 0.731065 -2.339678 21.H -0.731065 3.826466 -2.339678 22.H -4.024107 2.111044 -0.021011 23.H -2.111044 4.024107 -0.021011 24.H -1.791254 1.791254 -3.772693 25.C 2.124667 -2.124667 -2.792641 26.C 3.198100 -1.565491 -2.036825 27.C 1.565491 -3.198100 -2.036825 28.C 3.302342 -2.293335 -0.813890 29.C 2.293335 -3.302342 -0.813890 30.H 3.826466 -0.731065 -2.339678 31.H 0.731065 -3.826466 -2.339678 32.H 4.024107 -2.111044 -0.021011 33.H 2.111044 -4.024107 -0.021011 34.H 1.791254 -1.791254 -3.772693 35.C -2.124667 -2.124667 2.792641 36.C -1.565491 -3.198100 2.036825 37.C -3.198100 -1.565491 2.036825 38.C -3.302342 -2.293335 0.813890 39.C -2.293335 -3.302342 0.813890 40.H -1.791254 -1.791254 3.772693 41.H -0.731065 -3.826466 2.339678 42.H -3.826466 -0.731065 2.339678 43.H -4.024107 -2.111044 0.021011 44.H -2.111044 -4.024107 0.021011 45.C 2.124667 2.124667 2.792641 46.C 1.565491 3.198100 2.036825 47.C 3.198100 1.565491 2.036825 48.C 3.302342 2.293335 0.813890 49.C 2.293335 3.302342 0.813890 50.H 1.791254 1.791254 3.772693 51.H 0.731065 3.826466 2.339678 52.H 3.826466 0.731065 2.339678 53.H 4.024107 2.111044 0.021011 54.H 2.111044 4.024107 0.021011 bp d2 21A -278.613 3.Ru 0.887942 1.325766 -1.175898 4.Ru 0.887942 -1.325766 1.175898 5.Ru -0.887942 -1.325766 -1.175898 6.Ru -0.887942 1.325766 1.175898 7.S 1.443764 -1.020936 -1.151054 8.S 1.443764 1.020936 1.151054 9.S -1.443764 1.020936 -1.151054 10.S -1.443764 -1.020936 1.151054 15.C 2.858647 2.238739 -1.985667 16.C 2.107920 1.753256 -3.099912 17.C 2.107920 3.287055 -1.370630 18.C 0.893219 2.501527 -3.173517 19.C 0.893219 3.449467 -2.104762 20.H 2.408423 0.954189 -3.773904 21.H 2.408423 3.860830 -0.496813 22.H 0.106492 2.372207 -3.913390 23.H 0.106492 4.168610 -1.888037 24.H 3.831095 1.874208 -1.662343 25.C 2.858647 -2.238739 1.985667 26.C 2.107920 -1.753256 3.099912 27.C 2.107920 -3.287055 1.370630 28.C 0.893219 -2.501527 3.173517 29.C 0.893219 -3.449467 2.104762 30.H 2.408423 -0.954189 3.773904 31.H 2.408423 -3.860830 0.496813 32.H 0.106492 -2.372207 3.913390 33.H 0.106492 -4.168610 1.888037 34.H 3.831095 -1.874208 1.662343 35.C -2.858647 -2.238739 -1.985667 36.C -2.107920 -3.287055 -1.370630 37.C -2.107920 -1.753256 -3.099912 38.C -0.893219 -2.501527 -3.173517 39.C -0.893219 -3.449467 -2.104762 40.H -3.831095 -1.874208 -1.662343 41.H -2.408423 -3.860830 -0.496813 42.H -2.408423 -0.954189 -3.773904 43.H -0.106492 -2.372207 -3.913390 44.H -0.106492 -4.168610 -1.888037 45.C -2.858647 2.238739 1.985667 46.C -2.107920 3.287055 1.370630 47.C -2.107920 1.753256 3.099912 48.C -0.893219 2.501527 3.173517 49.C -0.893219 3.449467 2.104762 50.H -3.831095 1.874208 1.662343 51.H -2.408423 3.860830 0.496813 52.H -2.408423 0.954189 3.773904 53.H -0.106492 2.372207 3.913390 54.H -0.106492 4.168610 1.888037 bp d2 3B2 -279.019 3.Ru 0.880287 1.323564 -1.169286 4.Ru 0.880287 -1.323564 1.169286 5.Ru -0.880287 -1.323564 -1.169286 6.Ru -0.880287 1.323564 1.169286 7.S 1.457097 -1.017320 -1.151547 8.S 1.457097 1.017320 1.151547 9.S -1.457097 1.017320 -1.151547 10.S -1.457097 -1.017320 1.151547 15.C 2.847633 2.240205 -1.979082 16.C 2.096180 1.755780 -3.093148 17.C 2.096180 3.286038 -1.360985 18.C 0.880303 2.502222 -3.163582 19.C 0.880303 3.447974 -2.093046 20.H 2.397005 0.958500 -3.769149 21.H 2.397005 3.858574 -0.486435 22.H 0.092733 2.373122 -3.902632 23.H 0.092733 4.165466 -1.873803 24.H 3.821124 1.876560 -1.657824 25.C 2.847633 -2.240205 1.979082 26.C 2.096180 -1.755780 3.093148 27.C 2.096180 -3.286038 1.360985 28.C 0.880303 -2.502222 3.163582 29.C 0.880303 -3.447974 2.093046 30.H 2.397005 -0.958500 3.769149 31.H 2.397005 -3.858574 0.486435 32.H 0.092733 -2.373122 3.902632 33.H 0.092733 -4.165466 1.873803 34.H 3.821124 -1.876560 1.657824 35.C -2.847633 -2.240205 -1.979082 36.C -2.096180 -3.286038 -1.360985 37.C -2.096180 -1.755780 -3.093148 38.C -0.880303 -2.502222 -3.163582 39.C -0.880303 -3.447974 -2.093046 40.H -3.821124 -1.876560 -1.657824 41.H -2.397005 -3.858574 -0.486435 42.H -2.397005 -0.958500 -3.769149 43.H -0.092733 -2.373122 -3.902632 44.H -0.092733 -4.165466 -1.873803 45.C -2.847633 2.240205 1.979082 46.C -2.096180 3.286038 1.360985 47.C -2.096180 1.755780 3.093148 48.C -0.880303 2.502222 3.163582 49.C -0.880303 3.447974 2.093046 50.H -3.821124 1.876560 1.657824 51.H -2.397005 3.858574 0.486435 52.H -2.397005 0.958500 3.769149 53.H -0.092733 2.373122 3.902632 54.H -0.092733 4.165466 1.873803 bp d2 11A -279.004 3.Ru 0.887942 1.325766 -1.175898 4.Ru 0.887942 -1.325766 1.175898 5.Ru -0.887942 -1.325766 -1.175898 6.Ru -0.887942 1.325766 1.175898 7.S 1.443764 -1.020936 -1.151054 8.S 1.443764 1.020936 1.151054 9.S -1.443764 1.020936 -1.151054 10.S -1.443764 -1.020936 1.151054 15.C 2.858647 2.238739 -1.985667 16.C 2.107920 1.753256 -3.099912 17.C 2.107920 3.287055 -1.370630 18.C 0.893219 2.501527 -3.173517 19.C 0.893219 3.449467 -2.104762 20.H 2.408423 0.954189 -3.773904 21.H 2.408423 3.860830 -0.496813 22.H 0.106492 2.372207 -3.913390 23.H 0.106492 4.168610 -1.888037 24.H 3.831095 1.874208 -1.662343 25.C 2.858647 -2.238739 1.985667 26.C 2.107920 -1.753256 3.099912 27.C 2.107920 -3.287055 1.370630 28.C 0.893219 -2.501527 3.173517 29.C 0.893219 -3.449467 2.104762 30.H 2.408423 -0.954189 3.773904 31.H 2.408423 -3.860830 0.496813 32.H 0.106492 -2.372207 3.913390 33.H 0.106492 -4.168610 1.888037 34.H 3.831095 -1.874208 1.662343 35.C -2.858647 -2.238739 -1.985667 36.C -2.107920 -3.287055 -1.370630 37.C -2.107920 -1.753256 -3.099912 38.C -0.893219 -2.501527 -3.173517 39.C -0.893219 -3.449467 -2.104762 40.H -3.831095 -1.874208 -1.662343 41.H -2.408423 -3.860830 -0.496813 42.H -2.408423 -0.954189 -3.773904 43.H -0.106492 -2.372207 -3.913390 44.H -0.106492 -4.168610 -1.888037 45.C -2.858647 2.238739 1.985667 46.C -2.107920 3.287055 1.370630 47.C -2.107920 1.753256 3.099912 48.C -0.893219 2.501527 3.173517 49.C -0.893219 3.449467 2.104762 50.H -3.831095 1.874208 1.662343 51.H -2.408423 3.860830 0.496813 52.H -2.408423 0.954189 3.773904 53.H -0.106492 2.372207 3.913390 54.H -0.106492 4.168610 1.888037 bp c21A -279.305 3.Ru 0.136430 1.438362 -1.281012 4.Ru -0.136430 -1.438362 -1.281012 5.Ru -1.736938 -0.608607 1.016217 6.Ru 1.736938 0.608607 1.016217 7.S -1.856229 0.176065 -1.176523 8.S 1.856229 -0.176065 -1.176523 9.S -0.451770 1.460757 1.115708 10.S 0.451770 -1.460757 1.115708 15.C 0.204705 2.158178 -3.475114 16.C -0.895625 2.805068 -2.831449 17.C 1.407036 2.586659 -2.831449 18.C -0.373336 3.633350 -1.789977 19.C 1.049786 3.498365 -1.789977 20.H -1.945499 2.687704 -3.088840 21.H 2.416122 2.274000 -3.088840 22.H -0.956197 4.256606 -1.116120 23.H 1.739432 4.000923 -1.116120 24.H 0.138709 1.462387 -4.308048 25.C -0.204705 -2.158178 -3.475114 26.C 0.895625 -2.805068 -2.831449 27.C -1.407036 -2.586659 -2.831449 28.C 0.373336 -3.633350 -1.789977 29.C -1.049786 -3.498365 -1.789977 30.H 1.945499 -2.687704 -3.088840 31.H -2.416122 -2.274000 -3.088840 32.H 0.956197 -4.256606 -1.116120 33.H -1.739432 -4.000923 -1.116120 34.H -0.138709 -1.462387 -4.308048 35.C -2.759969 -0.967068 3.065944 36.C -2.780203 -2.198897 2.342508 37.C -3.544626 -0.017265 2.342508 38.C -4.049805 -0.662084 1.171962 39.C -3.577365 -2.010406 1.171962 40.H -2.238778 -0.784447 4.002838 41.H -2.277118 -3.118596 2.632024 42.H -3.725597 1.015299 2.632024 43.H -4.682842 -0.206544 0.413999 44.H -3.787632 -2.761432 0.413999 45.C 2.759969 0.967068 3.065944 46.C 2.780203 2.198897 2.342508 47.C 3.544626 0.017265 2.342508 48.C 4.049805 0.662084 1.171962 49.C 3.577365 2.010406 1.171962 50.H 2.238778 0.784447 4.002838 51.H 2.277118 3.118596 2.632024 52.H 3.725597 -1.015299 2.632024 53.H 4.682842 0.206544 0.413999 54.H 3.787632 2.761432 0.413999 Ru4S42+ LDA lda 11A1 -307.441 3.Ru -1.213091 1.213091 -0.878270 4.Ru 1.213091 -1.213091 -0.878270 5.Ru -1.213091 -1.213091 0.878270 6.Ru 1.213091 1.213091 0.878270 7.S -1.071454 -1.071454 -1.415072 8.S 1.071454 1.071454 -1.415072 9.S -1.071454 1.071454 1.415072 10.S 1.071454 -1.071454 1.415072 15.C -2.027368 2.027368 -2.823720 16.C -3.107772 1.484427 -2.081363 17.C -1.484427 3.107772 -2.081363 18.C -3.232556 2.229274 -0.880204 19.C -2.229274 3.232556 -0.880204 20.H -3.733382 0.641356 -2.381725 21.H -0.641356 3.733382 -2.381725 22.H -3.971063 2.060085 -0.093846 23.H -2.060085 3.971063 -0.093846 24.H -1.675510 1.675510 -3.795711 25.C 2.027368 -2.027368 -2.823720 26.C 3.107772 -1.484427 -2.081363 27.C 1.484427 -3.107772 -2.081363 28.C 3.232556 -2.229274 -0.880204 29.C 2.229274 -3.232556 -0.880204 30.H 3.733382 -0.641356 -2.381725 31.H 0.641356 -3.733382 -2.381725 32.H 3.971063 -2.060085 -0.093846 33.H 2.060085 -3.971063 -0.093846 34.H 1.675510 -1.675510 -3.795711 35.C -2.027368 -2.027368 2.823720 36.C -1.484427 -3.107772 2.081363 37.C -3.107772 -1.484427 2.081363 38.C -3.232556 -2.229274 0.880204 39.C -2.229274 -3.232556 0.880204 40.H -1.675510 -1.675510 3.795711 41.H -0.641356 -3.733382 2.381725 42.H -3.733382 -0.641356 2.381725 43.H -3.971063 -2.060085 0.093846 44.H -2.060085 -3.971063 0.093846 45.C 2.027368 2.027368 2.823720 46.C 1.484427 3.107772 2.081363 47.C 3.107772 1.484427 2.081363 48.C 3.232556 2.229274 0.880204 49.C 2.229274 3.232556 0.880204 50.H 1.675510 1.675510 3.795711 51.H 0.641356 3.733382 2.381725 52.H 3.733382 0.641356 2.381725 53.H 3.971063 2.060085 0.093846 54.H 2.060085 3.971063 0.093846 lda 3B1 -307.568 3.Ru -1.247349 1.247349 -0.812382 4.Ru 1.247349 -1.247349 -0.812382 5.Ru -1.247349 -1.247349 0.812382 6.Ru 1.247349 1.247349 0.812382 7.S -1.007853 -1.007853 -1.467682 8.S 1.007853 1.007853 -1.467682 9.S -1.007853 1.007853 1.467682 10.S 1.007853 -1.007853 1.467682 15.C -2.108892 2.108892 -2.703739 16.C -3.168402 1.543281 -1.945397 17.C -1.543281 3.168402 -1.945397 18.C -3.257603 2.253223 -0.718375 19.C -2.253223 3.257603 -0.718375 20.H -3.802573 0.709609 -2.251716 21.H -0.709609 3.802573 -2.251716 22.H -3.972343 2.060786 0.083578 23.H -2.060786 3.972343 0.083578 24.H -1.786092 1.786092 -3.695007 25.C 2.108892 -2.108892 -2.703739 26.C 3.168402 -1.543281 -1.945397 27.C 1.543281 -3.168402 -1.945397 28.C 3.257603 -2.253223 -0.718375 29.C 2.253223 -3.257603 -0.718375 30.H 3.802573 -0.709609 -2.251716 31.H 0.709609 -3.802573 -2.251716 32.H 3.972343 -2.060786 0.083578 33.H 2.060786 -3.972343 0.083578 34.H 1.786092 -1.786092 -3.695007 35.C -2.108892 -2.108892 2.703739 36.C -1.543281 -3.168402 1.945397 37.C -3.168402 -1.543281 1.945397 38.C -3.257603 -2.253223 0.718375 39.C -2.253223 -3.257603 0.718375 40.H -1.786092 -1.786092 3.695007 41.H -0.709609 -3.802573 2.251716 42.H -3.802573 -0.709609 2.251716 43.H -3.972343 -2.060786 -0.083578 44.H -2.060786 -3.972343 -0.083578 45.C 2.108892 2.108892 2.703739 46.C 1.543281 3.168402 1.945397 47.C 3.168402 1.543281 1.945397 48.C 3.257603 2.253223 0.718375 49.C 2.253223 3.257603 0.718375 50.H 1.786092 1.786092 3.695007 51.H 0.709609 3.802573 2.251716 52.H 3.802573 0.709609 2.251716 53.H 3.972343 2.060786 -0.083578 54.H 2.060786 3.972343 -0.083578 lda 13E -307.740 3.Ru -1.226542 1.226542 -0.834062 4.Ru 1.226542 -1.226542 -0.834062 5.Ru -1.226542 -1.226542 0.834062 6.Ru 1.226542 1.226542 0.834062 7.S -1.042786 -1.042786 -1.451847 8.S 1.042786 1.042786 -1.451847 9.S -1.042786 1.042786 1.451847 10.S 1.042786 -1.042786 1.451847 15.C -2.067972 2.067972 -2.747080 16.C -3.136475 1.511183 -1.994570 17.C -1.511183 3.136475 -1.994570 18.C -3.240058 2.235572 -0.776985 19.C -2.235572 3.240058 -0.776985 20.H -3.766995 0.674007 -2.298471 21.H -0.674007 3.766995 -2.298471 22.H -3.964117 2.052545 0.018637 23.H -2.052545 3.964117 0.018637 24.H -1.733596 1.733596 -3.730523 25.C 2.067972 -2.067972 -2.747080 26.C 3.136475 -1.511183 -1.994570 27.C 1.511183 -3.136475 -1.994570 28.C 3.240058 -2.235572 -0.776985 29.C 2.235572 -3.240058 -0.776985 30.H 3.766995 -0.674007 -2.298471 31.H 0.674007 -3.766995 -2.298471 32.H 3.964117 -2.052545 0.018637 33.H 2.052545 -3.964117 0.018637 34.H 1.733596 -1.733596 -3.730523 35.C -2.067972 -2.067972 2.747080 36.C -1.511183 -3.136475 1.994570 37.C -3.136475 -1.511183 1.994570 38.C -3.240058 -2.235572 0.776985 39.C -2.235572 -3.240058 0.776985 40.H -1.733596 -1.733596 3.730523 41.H -0.674007 -3.766995 2.298471 42.H -3.766995 -0.674007 2.298471 43.H -3.964117 -2.052545 -0.018637 44.H -2.052545 -3.964117 -0.018637 45.C 2.067972 2.067972 2.747080 46.C 1.511183 3.136475 1.994570 47.C 3.136475 1.511183 1.994570 48.C 3.240058 2.235572 0.776985 49.C 2.235572 3.240058 0.776985 50.H 1.733596 1.733596 3.730523 51.H 0.674007 3.766995 2.298471 52.H 3.766995 0.674007 2.298471 53.H 3.964117 2.052545 -0.018637 54.H 2.052545 3.964117 -0.018637 lda 21A1 -307.779 3.Ru -1.213099 1.213099 -0.828702 4.Ru 1.213099 -1.213099 -0.828702 5.Ru -1.213099 -1.213099 0.828702 6.Ru 1.213099 1.213099 0.828702 7.S -1.057372 -1.057372 -1.478877 8.S 1.057372 1.057372 -1.478877 9.S -1.057372 1.057372 1.478877 10.S 1.057372 -1.057372 1.478877 15.C -2.046202 2.046202 -2.740726 16.C -3.116386 1.489986 -1.988353 17.C -1.489986 3.116386 -1.988353 18.C -3.221580 2.216409 -0.770987 19.C -2.216409 3.221580 -0.770987 20.H -3.746744 0.652131 -2.292098 21.H -0.652131 3.746744 -2.292098 22.H -3.946900 2.034324 0.024229 23.H -2.034324 3.946900 0.024229 24.H -1.710465 1.710465 -3.723667 25.C 2.046202 -2.046202 -2.740726 26.C 3.116386 -1.489986 -1.988353 27.C 1.489986 -3.116386 -1.988353 28.C 3.221580 -2.216409 -0.770987 29.C 2.216409 -3.221580 -0.770987 30.H 3.746744 -0.652131 -2.292098 31.H 0.652131 -3.746744 -2.292098 32.H 3.946900 -2.034324 0.024229 33.H 2.034324 -3.946900 0.024229 34.H 1.710465 -1.710465 -3.723667 35.C -2.046202 -2.046202 2.740726 36.C -1.489986 -3.116386 1.988353 37.C -3.116386 -1.489986 1.988353 38.C -3.221580 -2.216409 0.770987 39.C -2.216409 -3.221580 0.770987 40.H -1.710465 -1.710465 3.723667 41.H -0.652131 -3.746744 2.292098 42.H -3.746744 -0.652131 2.292098 43.H -3.946900 -2.034324 -0.024229 44.H -2.034324 -3.946900 -0.024229 45.C 2.046202 2.046202 2.740726 46.C 1.489986 3.116386 1.988353 47.C 3.116386 1.489986 1.988353 48.C 3.221580 2.216409 0.770987 49.C 2.216409 3.221580 0.770987 50.H 1.710465 1.710465 3.723667 51.H 0.652131 3.746744 2.292098 52.H 3.746744 0.652131 2.292098 53.H 3.946900 2.034324 -0.024229 54.H 2.034324 3.946900 -0.024229 lda 3a2 -307.908 3.Ru -1.213655 1.213655 -0.812907 4.Ru 1.213655 -1.213655 -0.812907 5.Ru -1.213655 -1.213655 0.812907 6.Ru 1.213655 1.213655 0.812907 7.S -1.055347 -1.055347 -1.493117 8.S 1.055347 1.055347 -1.493117 9.S -1.055347 1.055347 1.493117 10.S 1.055347 -1.055347 1.493117 15.C -2.057622 2.057622 -2.714040 16.C -3.122008 1.498217 -1.960113 17.C -1.498217 3.122008 -1.960113 18.C -3.220429 2.216872 -0.740233 19.C -2.216872 3.220429 -0.740233 20.H -3.754472 0.661409 -2.265195 21.H -0.661409 3.754472 -2.265195 22.H -3.941950 2.030331 0.058482 23.H -2.030331 3.941950 0.058482 24.H -1.726987 1.726987 -3.701306 25.C 2.057622 -2.057622 -2.714040 26.C 3.122008 -1.498217 -1.960113 27.C 1.498217 -3.122008 -1.960113 28.C 3.220429 -2.216872 -0.740233 29.C 2.216872 -3.220429 -0.740233 30.H 3.754472 -0.661409 -2.265195 31.H 0.661409 -3.754472 -2.265195 32.H 3.941950 -2.030331 0.058482 33.H 2.030331 -3.941950 0.058482 34.H 1.726987 -1.726987 -3.701306 35.C -2.057622 -2.057622 2.714040 36.C -1.498217 -3.122008 1.960113 37.C -3.122008 -1.498217 1.960113 38.C -3.220429 -2.216872 0.740233 39.C -2.216872 -3.220429 0.740233 40.H -1.726987 -1.726987 3.701306 41.H -0.661409 -3.754472 2.265195 42.H -3.754472 -0.661409 2.265195 43.H -3.941950 -2.030331 -0.058482 44.H -2.030331 -3.941950 -0.058482 45.C 2.057622 2.057622 2.714040 46.C 1.498217 3.122008 1.960113 47.C 3.122008 1.498217 1.960113 48.C 3.220429 2.216872 0.740233 49.C 2.216872 3.220429 0.740233 50.H 1.726987 1.726987 3.701306 51.H 0.661409 3.754472 2.265195 52.H 3.754472 0.661409 2.265195 53.H 3.941950 2.030331 -0.058482 54.H 2.030331 3.941950 -0.058482 lda d2 21A -307.625 3.Ru 0.863479 1.289636 -1.148353 4.Ru 0.863479 -1.289636 1.148353 5.Ru -0.863479 -1.289636 -1.148353 6.Ru -0.863479 1.289636 1.148353 7.S 1.418386 -0.997114 -1.119790 8.S 1.418386 0.997114 1.119790 9.S -1.418386 0.997114 -1.119790 10.S -1.418386 -0.997114 1.119790 15.C 2.793897 2.156251 -1.920028 16.C 2.047565 1.671194 -3.025950 17.C 2.047565 3.198740 -1.310469 18.C 0.839974 2.413901 -3.099889 19.C 0.839974 3.357976 -2.039664 20.H 2.349184 0.868353 -3.700770 21.H 2.349184 3.776303 -0.435052 22.H 0.050324 2.282225 -3.841525 23.H 0.050324 4.079437 -1.823201 24.H 3.769958 1.791744 -1.595453 25.C 2.793897 -2.156251 1.920028 26.C 2.047565 -1.671194 3.025950 27.C 2.047565 -3.198740 1.310469 28.C 0.839974 -2.413901 3.099889 29.C 0.839974 -3.357976 2.039664 30.H 2.349184 -0.868353 3.700770 31.H 2.349184 -3.776303 0.435052 32.H 0.050324 -2.282225 3.841525 33.H 0.050324 -4.079437 1.823201 34.H 3.769958 -1.791744 1.595453 35.C -2.793897 -2.156251 -1.920028 36.C -2.047565 -3.198740 -1.310469 37.C -2.047565 -1.671194 -3.025950 38.C -0.839974 -2.413901 -3.099889 39.C -0.839974 -3.357976 -2.039664 40.H -3.769958 -1.791744 -1.595453 41.H -2.349184 -3.776303 -0.435052 42.H -2.349184 -0.868353 -3.700770 43.H -0.050324 -2.282225 -3.841525 44.H -0.050324 -4.079437 -1.823201 45.C -2.793897 2.156251 1.920028 46.C -2.047565 3.198740 1.310469 47.C -2.047565 1.671194 3.025950 48.C -0.839974 2.413901 3.099889 49.C -0.839974 3.357976 2.039664 50.H -3.769958 1.791744 1.595453 51.H -2.349184 3.776303 0.435052 52.H -2.349184 0.868353 3.700770 53.H -0.050324 2.282225 3.841525 54.H -0.050324 4.079437 1.823201 lda d2 3B2 -308.022 3.Ru 0.844751 1.326026 -1.131805 4.Ru 0.844751 -1.326026 1.131805 5.Ru -0.844751 -1.326026 -1.131805 6.Ru -0.844751 1.326026 1.131805 7.S 1.441713 -0.965615 -1.131318 8.S 1.441713 0.965615 1.131318 9.S -1.441713 0.965615 -1.131318 10.S -1.441713 -0.965615 1.131318 15.C 2.761141 2.225376 -1.899428 16.C 2.009349 1.755978 -3.010496 17.C 2.009349 3.248929 -1.261349 18.C 0.792926 2.489426 -3.059094 19.C 0.792926 3.412121 -1.978062 20.H 2.312936 0.970050 -3.704702 21.H 2.312936 3.811080 -0.376142 22.H -0.001874 2.365774 -3.797182 23.H -0.001874 4.121628 -1.740019 24.H 3.743566 1.863298 -1.590383 25.C 2.761141 -2.225376 1.899428 26.C 2.009349 -1.755978 3.010496 27.C 2.009349 -3.248929 1.261349 28.C 0.792926 -2.489426 3.059094 29.C 0.792926 -3.412121 1.978062 30.H 2.312936 -0.970050 3.704702 31.H 2.312936 -3.811080 0.376142 32.H -0.001874 -2.365774 3.797182 33.H -0.001874 -4.121628 1.740019 34.H 3.743566 -1.863298 1.590383 35.C -2.761141 -2.225376 -1.899428 36.C -2.009349 -3.248929 -1.261349 37.C -2.009349 -1.755978 -3.010496 38.C -0.792926 -2.489426 -3.059094 39.C -0.792926 -3.412121 -1.978062 40.H -3.743566 -1.863298 -1.590383 41.H -2.312936 -3.811080 -0.376142 42.H -2.312936 -0.970050 -3.704702 43.H 0.001874 -2.365774 -3.797182 44.H 0.001874 -4.121628 -1.740019 45.C -2.761141 2.225376 1.899428 46.C -2.009349 3.248929 1.261349 47.C -2.009349 1.755978 3.010496 48.C -0.792926 2.489426 3.059094 49.C -0.792926 3.412121 1.978062 50.H -3.743566 1.863298 1.590383 51.H -2.312936 3.811080 0.376142 52.H -2.312936 0.970050 3.704702 53.H 0.001874 2.365774 3.797182 54.H 0.001874 4.121628 1.740019 lda d2 11A -308.042 3.Ru 0.837899 1.322674 -1.118039 4.Ru 0.837899 -1.322674 1.118039 5.Ru -0.837899 -1.322674 -1.118039 6.Ru -0.837899 1.322674 1.118039 7.S 1.448536 -0.960787 -1.136640 8.S 1.448536 0.960787 1.136640 9.S -1.448536 0.960787 -1.136640 10.S -1.448536 -0.960787 1.136640 15.C 2.751636 2.226538 -1.882064 16.C 2.000695 1.762779 -2.993487 17.C 2.000695 3.245222 -1.239712 18.C 0.785647 2.494845 -3.038032 19.C 0.785647 3.411045 -1.954140 20.H 2.304573 0.979803 -3.692034 21.H 2.304573 3.803641 -0.351349 22.H -0.009916 2.374281 -3.776887 23.H -0.009916 4.119509 -1.712230 24.H 3.735006 1.863195 -1.574935 25.C 2.751636 -2.226538 1.882064 26.C 2.000695 -1.762779 2.993487 27.C 2.000695 -3.245222 1.239712 28.C 0.785647 -2.494845 3.038032 29.C 0.785647 -3.411045 1.954140 30.H 2.304573 -0.979803 3.692034 31.H 2.304573 -3.803641 0.351349 32.H -0.009916 -2.374281 3.776887 33.H -0.009916 -4.119509 1.712230 34.H 3.735006 -1.863195 1.574935 35.C -2.751636 -2.226538 -1.882064 36.C -2.000695 -3.245222 -1.239712 37.C -2.000695 -1.762779 -2.993487 38.C -0.785647 -2.494845 -3.038032 39.C -0.785647 -3.411045 -1.954140 40.H -3.735006 -1.863195 -1.574935 41.H -2.304573 -3.803641 -0.351349 42.H -2.304573 -0.979803 -3.692034 43.H 0.009916 -2.374281 -3.776887 44.H 0.009916 -4.119509 -1.712230 45.C -2.751636 2.226538 1.882064 46.C -2.000695 3.245222 1.239712 47.C -2.000695 1.762779 2.993487 48.C -0.785647 2.494845 3.038032 49.C -0.785647 3.411045 1.954140 50.H -3.735006 1.863195 1.574935 51.H -2.304573 3.803641 0.351349 52.H -2.304573 0.979803 3.692034 53.H 0.009916 2.374281 3.776887 54.H 0.009916 4.119509 1.712230 lda c21A -308.415 3.Ru 0.145058 1.392015 -1.244602 4.Ru -0.145058 -1.392015 -1.244602 5.Ru -1.699746 -0.607250 0.983358 6.Ru 1.699746 0.607250 0.983358 7.S -1.833777 0.191093 -1.159915 8.S 1.833777 -0.191093 -1.159915 9.S -0.451849 1.420817 1.087932 10.S 0.451849 -1.420817 1.087932 15.C 0.215817 2.071040 -3.392319 16.C -0.869835 2.722910 -2.753735 17.C 1.412544 2.485070 -2.753735 18.C -0.344078 3.539818 -1.720485 19.C 1.066509 3.392824 -1.720485 20.H -1.925456 2.614795 -3.012278 21.H 2.423194 2.161635 -3.012278 22.H -0.923724 4.171261 -1.043610 23.H 1.763890 3.891193 -1.043610 24.H 0.143053 1.372778 -4.228982 25.C -0.215817 -2.071040 -3.392319 26.C 0.869835 -2.722910 -2.753735 27.C -1.412544 -2.485070 -2.753735 28.C 0.344078 -3.539818 -1.720485 29.C -1.066509 -3.392824 -1.720485 30.H 1.925456 -2.614795 -3.012278 31.H -2.423194 -2.161635 -3.012278 32.H 0.923724 -4.171261 -1.043610 33.H -1.763890 -3.891193 -1.043610 34.H -0.143053 -1.372778 -4.228982 35.C -2.676276 -0.956125 2.984741 36.C -2.686002 -2.177267 2.265234 37.C -3.457569 -0.017581 2.265234 38.C -3.950160 -0.658672 1.101048 39.C -3.473305 -1.993431 1.101048 40.H -2.157746 -0.770875 3.928047 41.H -2.176281 -3.098262 2.556732 42.H -3.646820 1.017905 2.556732 43.H -4.585654 -0.203956 0.337897 44.H -3.676811 -2.747887 0.337897 45.C 2.676276 0.956125 2.984741 46.C 2.686002 2.177267 2.265234 47.C 3.457569 0.017581 2.265234 48.C 3.950160 0.658672 1.101048 49.C 3.473305 1.993431 1.101048 50.H 2.157746 0.770875 3.928047 51.H 2.176281 3.098262 2.556732 52.H 3.646820 -1.017905 2.556732 53.H 4.585654 0.203956 0.337897 54.H 3.676811 2.747887 0.337897