============================================ PBE0-D3(BJ)/def2-TZVP geometries optimized within COSMO model ============================================ // Notation // // sym G(irrep1,irrep2,...): N1,N2,... // // gives occupation numbers per irrep in the point symmetry group G // (sometimes the Abelian subgroup is also given). // For open-shell states, the occupation numbers are given // for spin-up and spin-down electrons (separated by "/"). // # A1: [Fe(acac2trien)]+ 51 * A1, doublet Fe 0.0000000 0.0000000 0.1510283 O 0.8555987 -1.1054127 -1.1277060 O -0.8555987 1.1054127 -1.1277060 N -1.6508175 -1.0494126 0.1275273 N -0.9619718 0.9293269 1.6497788 N 0.9619718 -0.9293269 1.6497788 N 1.6508175 1.0494126 0.1275273 C 0.3715634 -2.1607901 -1.6729989 C -0.8769910 -2.6886974 -1.4334731 C -1.8577102 -2.1238662 -0.5812078 C -2.7554874 -0.4875923 0.8919547 C -2.3904345 0.9212124 1.3059214 C -0.7089325 0.2429813 2.9303452 C 0.7089325 -0.2429813 2.9303452 C 2.3904345 -0.9212124 1.3059214 C 2.7554874 0.4875923 0.8919547 C 1.8577102 2.1238662 -0.5812078 C 0.8769910 2.6886974 -1.4334731 C -0.3715634 2.1607901 -1.6729989 C 1.3007810 -2.8370688 -2.6334005 C -3.1884251 -2.8128152 -0.5309298 C 3.1884251 2.8128152 -0.5309298 C -1.3007810 2.8370688 -2.6334005 H -2.9708444 -1.1114402 1.7662686 H -3.6739700 -0.4555322 0.3013949 H -2.9980222 1.2555472 2.1510445 H -2.5317291 1.6082239 0.4750390 H -0.9087296 0.9066411 3.7737444 H -1.3919302 -0.6031656 3.0023722 H 0.9087296 -0.9066411 3.7737444 H 1.3919302 0.6031656 3.0023722 H 2.9980222 -1.2555472 2.1510445 H 2.5317291 -1.6082239 0.4750390 H 3.6739700 0.4555322 0.3013949 H 2.9708444 1.1114402 1.7662686 H -0.6322821 1.8879551 1.7149559 H -1.1448457 -3.5957110 -1.9568922 H 1.1448457 3.5957110 -1.9568922 H 1.5736771 -2.1374942 -3.4278396 H 0.8563056 -3.7274933 -3.0753690 H 2.2228624 -3.1138204 -2.1151286 H -3.9599401 -2.1850392 -0.9864060 H -3.4948661 -3.0029637 0.5001265 H -3.1538733 -3.7570507 -1.0701085 H 3.1538733 3.7570507 -1.0701085 H 3.9599401 2.1850392 -0.9864060 H 3.4948661 3.0029637 0.5001265 H -2.2228624 3.1138204 -2.1151286 H -1.5736771 2.1374942 -3.4278396 H -0.8563056 3.7274933 -3.0753690 H 0.6322821 -1.8879551 1.7149559 sym C2(a,b): 50/49,47 -- 51 * A1, sextet Fe 0.0000000 0.0000000 -0.1868248 O 0.6715323 -1.3548781 -1.4081368 O -0.6715323 1.3548781 -1.4081368 N -1.7786425 -1.1233202 -0.0532553 N -1.0545201 0.9098788 1.5334427 N 1.0545201 -0.9098788 1.5334427 N 1.7786425 1.1233202 -0.0532553 C 0.2382417 -2.5353659 -1.6852876 C -0.9729028 -3.0358023 -1.2660831 C -1.9503531 -2.3388099 -0.5075381 C -2.8529777 -0.5201342 0.7198168 C -2.4671024 0.8826793 1.1504460 C -0.7355521 0.1696104 2.7580411 C 0.7355521 -0.1696104 2.7580411 C 2.4671024 -0.8826793 1.1504460 C 2.8529777 0.5201342 0.7198168 C 1.9503531 2.3388099 -0.5075381 C 0.9729028 3.0358023 -1.2660831 C -0.2382417 2.5353659 -1.6852876 C 1.1507653 -3.3634136 -2.5312815 C -3.2313928 -3.0677771 -0.2405120 C 3.2313928 3.0677771 -0.2405120 C -1.1507653 3.3634136 -2.5312815 H -3.0772387 -1.1360945 1.5975504 H -3.7795249 -0.4628800 0.1402392 H -3.1163409 1.2143626 1.9666247 H -2.5849935 1.5763884 0.3177129 H -1.0031042 0.7406040 3.6510912 H -1.3221475 -0.7504246 2.7667089 H 1.0031042 -0.7406040 3.6510912 H 1.3221475 0.7504246 2.7667089 H 3.1163409 -1.2143626 1.9666247 H 2.5849935 -1.5763884 0.3177129 H 3.7795249 0.4628800 0.1402392 H 3.0772387 1.1360945 1.5975504 H -0.7473985 1.8720876 1.6307145 H -1.2247945 -4.0408729 -1.5741197 H 1.2247945 4.0408729 -1.5741197 H 1.3418704 -2.8437377 -3.4740637 H 0.7359811 -4.3481277 -2.7401670 H 2.1129453 -3.4761254 -2.0241100 H -4.0789977 -2.5167597 -0.6568100 H -3.4072432 -3.1540214 0.8352521 H -3.2140604 -4.0646142 -0.6747274 H 3.2140604 4.0646142 -0.6747274 H 4.0789977 2.5167597 -0.6568100 H 3.4072432 3.1540214 0.8352521 H -2.1129453 3.4761254 -2.0241100 H -1.3418704 2.8437377 -3.4740637 H -0.7359811 4.3481277 -2.7401670 H 0.7473985 -1.8720876 1.6307145 sym C2(a,b): 51/48,48/46 -- # A2: [Fe(HB(pz)3)2] 53 * A2, singlet Fe 0.0000000 0.0000000 0.0000000 N -1.3770432 -0.7950362 1.1664952 N 1.3770432 -0.7950362 1.1664952 N 0.0000000 1.5900725 1.1664952 N -1.3770432 0.7950362 -1.1664952 N 1.3770432 0.7950362 -1.1664952 N 0.0000000 -1.5900725 -1.1664952 N -1.2391285 0.7154112 -2.4982225 N 0.0000000 -1.4308224 -2.4982225 N -1.2391285 -0.7154112 2.4982225 N 1.2391285 -0.7154112 2.4982225 N 0.0000000 1.4308224 2.4982225 N 1.2391285 0.7154112 -2.4982225 C -2.2749063 -1.3134177 3.1080150 H -2.3372700 -1.3494235 4.1844208 C -3.1213964 -1.8021390 2.1301117 H -4.0470798 -2.3365826 2.2694431 C -2.5074290 -1.4476648 0.9244095 H -2.8239957 -1.6304347 -0.0901255 C 2.2749063 -1.3134177 3.1080150 H 2.3372700 -1.3494235 4.1844208 C 3.1213964 -1.8021390 2.1301117 H 4.0470798 -2.3365826 2.2694431 C 2.5074290 -1.4476648 0.9244095 H 2.8239957 -1.6304347 -0.0901255 C 0.0000000 2.6268355 3.1080150 H 0.0000000 2.6988469 4.1844208 C -0.0000000 3.6042781 2.1301117 H 0.0000000 4.6731652 2.2694431 C -0.0000000 2.8953296 0.9244095 H 0.0000000 3.2608693 -0.0901255 C 0.0000000 -2.8953296 -0.9244095 H 0.0000000 -3.2608693 0.0901255 C 0.0000000 -3.6042781 -2.1301117 H 0.0000000 -4.6731652 -2.2694431 C 0.0000000 -2.6268355 -3.1080150 H 0.0000000 -2.6988469 -4.1844208 C -2.5074290 1.4476648 -0.9244095 H -2.8239957 1.6304347 0.0901255 C -3.1213964 1.8021390 -2.1301117 H -4.0470798 2.3365826 -2.2694431 C -2.2749063 1.3134177 -3.1080150 H -2.3372700 1.3494235 -4.1844208 C 2.5074290 1.4476648 -0.9244095 H 2.8239957 1.6304347 0.0901255 C 3.1213964 1.8021390 -2.1301117 H 4.0470798 2.3365826 -2.2694431 C 2.2749063 1.3134177 -3.1080150 H 2.3372700 1.3494235 -4.1844208 B -0.0000000 0.0000000 3.0623069 H -0.0000000 -0.0000000 4.2625128 B -0.0000000 0.0000000 -3.0623069 H -0.0000000 0.0000000 -4.2625128 sym D3d(a1g,a2g,eg,a1u,a2u,eu): 21,3,19,3,19,20 sym C2h(ag,au,bu,bg): 40,23,39,22 -- 53 * A2, quintet Fe 0.0000000 0.0000000 0.0000000 N -1.4751865 -0.8516993 1.3468976 N 1.4751865 -0.8516993 1.3468976 N 0.0000000 1.7033986 1.3468976 N -1.4751865 0.8516993 -1.3468976 N 1.4751865 0.8516993 -1.3468976 N 0.0000000 -1.7033986 -1.3468976 N -1.2551779 0.7246773 -2.6649458 N -0.0000000 -1.4493546 -2.6649458 N -1.2551779 -0.7246773 2.6649458 N 1.2551779 -0.7246773 2.6649458 N -0.0000000 1.4493546 2.6649458 N 1.2551779 0.7246773 -2.6649458 C -2.2492358 -1.2985969 3.3588415 H -2.2443135 -1.2957550 4.4378061 C -3.1572365 -1.8228313 2.4566591 H -4.0714148 -2.3506324 2.6754375 C -2.6186090 -1.5118546 1.2049185 H -2.9992261 -1.7316040 0.2187547 C 2.2492358 -1.2985969 3.3588415 H 2.2443135 -1.2957550 4.4378061 C 3.1572365 -1.8228313 2.4566591 H 4.0714148 -2.3506324 2.6754375 C 2.6186090 -1.5118546 1.2049185 H 2.9992261 -1.7316040 0.2187547 C 0.0000000 2.5971938 3.3588415 H -0.0000000 2.5915100 4.4378061 C -0.0000000 3.6456627 2.4566591 H 0.0000000 4.7012649 2.6754375 C -0.0000000 3.0237092 1.2049185 H 0.0000000 3.4632080 0.2187547 C -0.0000000 -3.0237092 -1.2049185 H 0.0000000 -3.4632080 -0.2187547 C -0.0000000 -3.6456627 -2.4566591 H 0.0000000 -4.7012649 -2.6754375 C 0.0000000 -2.5971938 -3.3588415 H -0.0000000 -2.5915100 -4.4378061 C -2.6186090 1.5118546 -1.2049185 H -2.9992261 1.7316040 -0.2187547 C -3.1572365 1.8228313 -2.4566591 H -4.0714148 2.3506324 -2.6754375 C -2.2492358 1.2985969 -3.3588415 H -2.2443135 1.2957550 -4.4378061 C 2.6186090 1.5118546 -1.2049185 H 2.9992261 1.7316040 -0.2187547 C 3.1572365 1.8228313 -2.4566591 H 4.0714148 2.3506324 -2.6754375 C 2.2492358 1.2985969 -3.3588415 H 2.2443135 1.2957550 -4.4378061 B -0.0000000 0.0000000 3.1863785 H -0.0000000 0.0000000 4.3882983 B -0.0000000 -0.0000000 -3.1863785 H -0.0000000 0.0000000 -4.3882983 sym D3d(a1g,a2g,eg,a1u,a2u,eu): 21,3,20/18,3,19,20 sym C2h(ag,au,bu,bg): 41/39,23,39,23/21 -- # A3: [Fe(HB(tz)3)2] 47 * A3, singlet C -2.5156907 1.4524347 -1.0239172 H -2.9178076 1.6845970 -0.0507827 C -2.2725770 1.3120730 -3.0976812 H -2.3909410 1.3804104 -4.1684138 C 2.5156907 1.4524347 -1.0239172 H 2.9178076 1.6845970 -0.0507827 C 2.2725770 1.3120730 -3.0976812 H 2.3909410 1.3804104 -4.1684138 C 0.0000000 -2.9048694 -1.0239172 H 0.0000000 -3.3691940 -0.0507827 C -0.0000000 -2.6241459 -3.0976812 H 0.0000000 -2.7608209 -4.1684138 N -1.3817782 0.7977700 -1.1894024 N -1.2317764 0.7111664 -2.5285751 N -3.1048628 1.7925934 -2.1845220 N 1.3817782 0.7977700 -1.1894024 N 1.2317764 0.7111664 -2.5285751 N 3.1048628 1.7925934 -2.1845220 N 0.0000000 -1.5955401 -1.1894024 N -0.0000000 -1.4223329 -2.5285751 N 0.0000000 -3.5851868 -2.1845220 B 0.0000000 0.0000000 -3.1049581 H 0.0000000 0.0000000 -4.3005421 Fe -0.0000000 0.0000000 0.0000000 C 2.5156907 -1.4524347 1.0239172 H 2.9178076 -1.6845970 0.0507827 C 2.2725770 -1.3120730 3.0976812 H 2.3909410 -1.3804104 4.1684138 C -2.5156907 -1.4524347 1.0239172 H -2.9178076 -1.6845970 0.0507827 C -2.2725770 -1.3120730 3.0976812 H -2.3909410 -1.3804104 4.1684138 C 0.0000000 2.9048694 1.0239172 H 0.0000000 3.3691940 0.0507827 C -0.0000000 2.6241459 3.0976812 H -0.0000000 2.7608209 4.1684138 N 1.3817782 -0.7977700 1.1894024 N 1.2317764 -0.7111664 2.5285751 N 3.1048628 -1.7925934 2.1845220 N -1.3817782 -0.7977700 1.1894024 N -1.2317764 -0.7111664 2.5285751 N -3.1048628 -1.7925934 2.1845220 N 0.0000000 1.5955401 1.1894024 N -0.0000000 1.4223329 2.5285751 N -0.0000000 3.5851868 2.1845220 B 0.0000000 0.0000000 3.1049581 H 0.0000000 0.0000000 4.3005421 sym D3d(a1g,a2g,eg,a1u,a2u,eu): 21,3,19,3,19,20 sym C2h(ag,au,bu,bg): 40,23,39,22 -- 47 * A3, quintet C -2.6133411 1.5088132 -1.2718666 H -3.0615269 1.7675734 -0.3239477 C -2.2588318 1.3041371 -3.3213998 H -2.3205012 1.3397420 -4.3986100 C 2.6133411 1.5088132 -1.2718666 H 3.0615269 1.7675734 -0.3239477 C 2.2588318 1.3041371 -3.3213998 H 2.3205012 1.3397420 -4.3986100 C -0.0000000 -3.0176264 -1.2718666 H -0.0000000 -3.5351468 -0.3239477 C 0.0000000 -2.6082743 -3.3213998 H 0.0000000 -2.6794840 -4.3986100 N -1.4735725 0.8507675 -1.3537053 N -1.2496553 0.7214888 -2.6797215 N -3.1410196 1.8134685 -2.4708135 N 1.4735725 0.8507675 -1.3537053 N 1.2496553 0.7214888 -2.6797215 N 3.1410196 1.8134685 -2.4708135 N 0.0000000 -1.7015349 -1.3537053 N 0.0000000 -1.4429777 -2.6797215 N 0.0000000 -3.6269370 -2.4708135 B 0.0000000 0.0000000 -3.2169041 H 0.0000000 0.0000000 -4.4142283 Fe 0.0000000 0.0000000 0.0000000 C 2.6133411 -1.5088132 1.2718666 H 3.0615269 -1.7675734 0.3239477 C 2.2588318 -1.3041371 3.3213998 H 2.3205012 -1.3397420 4.3986100 C -2.6133411 -1.5088132 1.2718666 H -3.0615269 -1.7675734 0.3239477 C -2.2588318 -1.3041371 3.3213998 H -2.3205012 -1.3397420 4.3986100 C -0.0000000 3.0176264 1.2718666 H -0.0000000 3.5351468 0.3239477 C 0.0000000 2.6082743 3.3213998 H 0.0000000 2.6794840 4.3986100 N 1.4735725 -0.8507675 1.3537053 N 1.2496553 -0.7214888 2.6797215 N 3.1410196 -1.8134685 2.4708135 N -1.4735725 -0.8507675 1.3537053 N -1.2496553 -0.7214888 2.6797215 N -3.1410196 -1.8134685 2.4708135 N 0.0000000 1.7015349 1.3537053 N 0.0000000 1.4429777 2.6797215 N 0.0000000 3.6269370 2.4708135 B 0.0000000 0.0000000 3.2169041 H 0.0000000 -0.0000000 4.4142283 sym D3d(a1g,a2g,eg,a1u,a2u,eu): 21,3,20/18,3,19,20 sym C2h(ag,au,bu,bg): 41/39,23,39,23/21 -- # A4: [Fe(tacn)2]2+ 49 * A4, singlet Fe -0.0000000 0.0000000 -0.0000803 N 0.0963536 -1.5146196 1.3504253 N -1.9902511 -0.4064989 0.0137408 N 0.0753808 -1.5036606 -1.3641224 C 0.3485377 -2.8081203 0.6709618 C 0.8604171 -2.5770751 -0.7347208 C -1.2909945 -1.9374700 -1.7427057 C -2.3093646 -0.8934240 -1.3374230 C -1.1854250 -1.4904412 2.0722512 C -2.3171674 -1.3924406 1.0717972 H 1.0612815 -3.4084367 1.2379989 H -2.2756200 -0.0386860 -2.0150514 H -3.3199827 -1.3109409 -1.3930304 H -2.5457109 0.4237597 0.1828357 H 1.9042500 -2.2590074 -0.7176054 H -0.5831396 -3.3739260 0.6436254 H -3.2450243 -1.1213660 1.5772681 H -1.3515660 -2.1269362 -2.8152447 H 0.8360546 -1.3720831 2.0279060 H -2.4896612 -2.3615697 0.6027680 H 0.8150973 -3.5074318 -1.3101771 H 0.5563214 -1.2240530 -2.2108817 H -1.3156044 -2.3756145 2.7033441 H -1.5052828 -2.8845891 -1.2466528 H -1.1784057 -0.6216914 2.7327335 N -0.0963536 1.5146196 1.3504253 N 1.9902511 0.4064989 0.0137408 N -0.0753808 1.5036606 -1.3641224 C -0.3485377 2.8081203 0.6709618 C 1.1854250 1.4904412 2.0722512 H -0.8360546 1.3720831 2.0279060 C 2.3093646 0.8934240 -1.3374230 C 2.3171674 1.3924406 1.0717972 H 2.5457109 -0.4237597 0.1828357 C -0.8604171 2.5770751 -0.7347208 C 1.2909945 1.9374700 -1.7427057 H -0.5563214 1.2240530 -2.2108817 H -1.0612815 3.4084367 1.2379989 H 0.5831396 3.3739260 0.6436254 H 1.3156044 2.3756145 2.7033441 H 1.1784057 0.6216914 2.7327335 H 2.2756200 0.0386860 -2.0150514 H 3.3199827 1.3109409 -1.3930304 H 3.2450243 1.1213660 1.5772681 H 2.4896612 2.3615697 0.6027680 H -1.9042500 2.2590074 -0.7176054 H -0.8150973 3.5074318 -1.3101771 H 1.3515660 2.1269362 -2.8152447 H 1.5052828 2.8845891 -1.2466528 sym C2(a,b): 43,41 -- 49 * A4, quintet Fe -0.0000000 0.0000000 0.0082045 N 0.0081070 -1.7217990 1.4102640 N -2.1507224 -0.5722241 -0.0025488 N 0.0116478 -1.7126556 -1.4027270 C 0.2463314 -2.9880748 0.6918693 C 0.7862193 -2.7498019 -0.7076888 C -1.3624513 -2.1251044 -1.7469495 C -2.3866005 -1.0715828 -1.3625896 C -1.3030044 -1.6460551 2.0691486 C -2.4286462 -1.5639051 1.0531624 H 0.9492185 -3.6154644 1.2422541 H -2.3160276 -0.2188926 -2.0409636 H -3.3913966 -1.4945187 -1.4752681 H -2.7478545 0.2311220 0.1464645 H 1.8212603 -2.4056658 -0.6536355 H -0.6899718 -3.5450976 0.6433277 H -3.3567091 -1.3219968 1.5740219 H -1.4447343 -2.3272477 -2.8161923 H 0.7237409 -1.6146953 2.1177263 H -2.5848162 -2.5379584 0.5876975 H 0.7866405 -3.6960631 -1.2594167 H 0.5002364 -1.4724363 -2.2558241 H -1.4763784 -2.5044517 2.7276036 H -1.5833451 -3.0651810 -1.2399949 H -1.3020954 -0.7520606 2.6961570 N -0.0081070 1.7217990 1.4102640 N 2.1507224 0.5722241 -0.0025488 N -0.0116478 1.7126556 -1.4027270 C -0.2463314 2.9880748 0.6918693 C 1.3030044 1.6460551 2.0691486 H -0.7237409 1.6146953 2.1177263 C 2.3866005 1.0715828 -1.3625896 C 2.4286462 1.5639051 1.0531624 H 2.7478545 -0.2311220 0.1464645 C -0.7862193 2.7498019 -0.7076888 C 1.3624513 2.1251044 -1.7469495 H -0.5002364 1.4724363 -2.2558241 H -0.9492185 3.6154644 1.2422541 H 0.6899718 3.5450976 0.6433277 H 1.4763784 2.5044517 2.7276036 H 1.3020954 0.7520606 2.6961570 H 2.3160276 0.2188926 -2.0409636 H 3.3913966 1.4945187 -1.4752681 H 3.3567091 1.3219968 1.5740219 H 2.5848162 2.5379584 0.5876975 H -1.8212603 2.4056658 -0.6536355 H -0.7866405 3.6960631 -1.2594167 H 1.4447343 2.3272477 -2.8161923 H 1.5833451 3.0651810 -1.2399949 sym C2(a,b): 44/41,42/41 -- # A5: [Fe(1-bpp)2]2+ 51 * A5, singlet Fe 0.0000000 0.0000000 0.0000000 N 0.0000000 0.0000000 1.9013598 C 0.8161716 -0.8161716 2.5568439 C 0.8575334 -0.8575334 3.9362024 H 1.5235603 -1.5235603 4.4658600 C 0.0000000 0.0000000 4.6144058 H 0.0000000 0.0000000 5.6969222 C -0.8575334 0.8575334 3.9362024 H -1.5235603 1.5235603 4.4658600 C -0.8161716 0.8161716 2.5568439 N 1.5787939 -1.5787939 1.6797003 N 1.3812925 -1.3812925 0.3502974 C 2.2071299 -2.2071299 -0.2619688 H 2.2458851 -2.2458851 -1.3392890 C 2.9503807 -2.9503807 0.6723318 H 3.6980634 -3.6980634 0.4682265 C 2.5232487 -2.5232487 1.9007641 H 2.8113210 -2.8113210 2.8986222 N -1.5787939 1.5787939 1.6797003 N -1.3812925 1.3812925 0.3502974 C -2.2071299 2.2071299 -0.2619688 H -2.2458851 2.2458851 -1.3392890 C -2.9503807 2.9503807 0.6723318 H -3.6980634 3.6980634 0.4682265 C -2.5232487 2.5232487 1.9007641 H -2.8113210 2.8113210 2.8986222 N 0.0000000 0.0000000 -1.9013598 C 0.8161716 0.8161716 -2.5568439 C 0.8575334 0.8575334 -3.9362024 H 1.5235603 1.5235603 -4.4658600 C 0.0000000 0.0000000 -4.6144058 H 0.0000000 0.0000000 -5.6969222 C -0.8575334 -0.8575334 -3.9362024 H -1.5235603 -1.5235603 -4.4658600 C -0.8161716 -0.8161716 -2.5568439 N 1.5787939 1.5787939 -1.6797003 N 1.3812925 1.3812925 -0.3502974 C 2.2071299 2.2071299 0.2619688 H 2.2458851 2.2458851 1.3392890 C 2.9503807 2.9503807 -0.6723318 H 3.6980634 3.6980634 -0.4682265 C 2.5232487 2.5232487 -1.9007641 H 2.8113210 2.8113210 -2.8986222 N -1.5787939 -1.5787939 -1.6797003 N -1.3812925 -1.3812925 -0.3502974 C -2.2071299 -2.2071299 0.2619688 H -2.2458851 -2.2458851 1.3392890 C -2.9503807 -2.9503807 -0.6723318 H -3.6980634 -3.6980634 -0.4682265 C -2.5232487 -2.5232487 -1.9007641 H -2.8113210 -2.8113210 -2.8986222 sym D2d(a1,a2,b1,b2,e): 28,4,5,27,29 sym D2(a,b3,b2,b1): 33,29,29,31 -- 51 * A5, quint Fe 0.0000000 0.0000000 0.0119463 N 0.0000000 0.0000000 2.1156601 C 1.1502092 0.0000000 2.7750279 C 1.2098005 0.0000000 4.1556277 H 2.1492999 0.0000000 4.6886621 C 0.0000000 0.0000000 4.8343630 H 0.0000000 0.0000000 5.9170352 C -1.2098005 0.0000000 4.1556277 H -2.1492999 0.0000000 4.6886621 C -1.1502092 0.0000000 2.7750279 N 2.2739781 0.0000000 1.9443626 N 2.1048284 0.0000000 0.6021995 C 3.3210704 0.0000000 0.0890597 H 3.4547677 0.0000000 -0.9820576 C 4.2945194 0.0000000 1.1012695 H 5.3656853 0.0000000 0.9882596 C 3.5871597 0.0000000 2.2743320 H 3.9162265 0.0000000 3.3003861 N -2.2739781 0.0000000 1.9443626 N -2.1048284 0.0000000 0.6021995 C -3.3210704 0.0000000 0.0890597 H -3.4547677 0.0000000 -0.9820576 C -4.2945194 0.0000000 1.1012695 H -5.3656853 0.0000000 0.9882596 C -3.5871597 0.0000000 2.2743320 H -3.9162265 0.0000000 3.3003861 N 0.0000000 0.0000000 -2.1308815 C 0.0000000 1.1443701 -2.7954181 C 0.0000000 1.2076476 -4.1761131 H 0.0000000 2.1500311 -4.7044568 C 0.0000000 0.0000000 -4.8582154 H 0.0000000 0.0000000 -5.9407576 C 0.0000000 -1.2076476 -4.1761131 H 0.0000000 -2.1500311 -4.7044568 C 0.0000000 -1.1443701 -2.7954181 N 0.0000000 2.2634879 -1.9583327 N 0.0000000 2.0706217 -0.6234320 C 0.0000000 3.2757138 -0.0819499 H 0.0000000 3.3890048 0.9915836 C 0.0000000 4.2665372 -1.0756345 H 0.0000000 5.3352383 -0.9417105 C 0.0000000 3.5813000 -2.2630536 H 0.0000000 3.9284483 -3.2831866 N 0.0000000 -2.2634879 -1.9583327 N 0.0000000 -2.0706217 -0.6234320 C 0.0000000 -3.2757138 -0.0819499 H 0.0000000 -3.3890048 0.9915836 C 0.0000000 -4.2665372 -1.0756345 H 0.0000000 -5.3352383 -0.9417105 C 0.0000000 -3.5813000 -2.2630536 H 0.0000000 -3.9284483 -3.2831866 C2v(a1,b1,b2,a2): 57/55,29,29/28,9/8 -- # A6: [Fe(tpp)(CN)]- model 39 * A6, singlet Fe 0.0000000 0.0000000 0.0318276 N -1.4056218 1.4056218 0.1828669 N -1.4056218 -1.4056218 0.1828669 N 1.4056218 -1.4056218 0.1828669 N 1.4056218 1.4056218 0.1828669 N 0.0000000 0.0000000 -2.9779730 C -1.2231305 2.7602054 0.1907707 C -2.7602054 1.2231305 0.1907707 C -2.7602054 -1.2231305 0.1907707 C -1.2231305 -2.7602054 0.1907707 C 1.2231305 -2.7602054 0.1907707 C 2.7602054 -1.2231305 0.1907707 C 2.7602054 1.2231305 0.1907707 C 1.2231305 2.7602054 0.1907707 C -2.4873131 3.4450875 0.2126687 H -2.6050639 4.5193588 0.2312225 C -3.4450875 2.4873131 0.2126687 H -4.5193588 2.6050639 0.2312225 C -3.4450875 -2.4873131 0.2126687 H -4.5193588 -2.6050639 0.2312225 C -2.4873131 -3.4450875 0.2126687 H -2.6050639 -4.5193588 0.2312225 C 2.4873131 -3.4450875 0.2126687 H 2.6050639 -4.5193588 0.2312225 C 3.4450875 -2.4873131 0.2126687 H 4.5193588 -2.6050639 0.2312225 C 3.4450875 2.4873131 0.2126687 H 4.5193588 2.6050639 0.2312225 C 2.4873131 3.4450875 0.2126687 H 2.6050639 4.5193588 0.2312225 C -3.3996277 0.0000000 0.1856319 C -0.0000000 -3.3996277 0.1856319 C 3.3996277 -0.0000000 0.1856319 C 0.0000000 3.3996277 0.1856319 H 0.0000000 4.4834439 0.1910769 H 4.4834439 0.0000000 0.1910769 H 0.0000000 -4.4834439 0.1910769 H -4.4834439 0.0000000 0.1910769 C 0.0000000 0.0000000 -1.8117202 sym C4v(a1,a2,b1,b2,e): 24,7,10,11,24 sym C2v(a1,b1,b2,a2): 34,24,24,18 -- 39 * A6, quintet Fe 0.0000000 0.0000000 -0.3473410 N -1.4441498 1.4598897 0.0764849 N -1.4441498 -1.4598897 0.0764849 N 1.4441498 -1.4598897 0.0764849 N 1.4441498 1.4598897 0.0764849 N 0.0000000 0.0000000 -3.6218799 C -1.2446358 2.8030651 0.1397434 C -2.7867832 1.2465575 0.1199738 C -2.7867832 -1.2465575 0.1199738 C -1.2446358 -2.8030651 0.1397434 C 1.2446358 -2.8030651 0.1397434 C 2.7867832 -1.2465575 0.1199738 C 2.7867832 1.2465575 0.1199738 C 1.2446358 2.8030651 0.1397434 C -2.5174422 3.4767429 0.2161352 H -2.6511527 4.5475683 0.2810615 C -3.4741524 2.5118351 0.2006522 H -4.5468526 2.6341701 0.2538805 C -3.4741524 -2.5118351 0.2006522 H -4.5468526 -2.6341701 0.2538805 C -2.5174422 -3.4767429 0.2161352 H -2.6511527 -4.5475683 0.2810615 C 2.5174422 -3.4767429 0.2161352 H 2.6511527 -4.5475683 0.2810615 C 3.4741524 -2.5118351 0.2006522 H 4.5468526 -2.6341701 0.2538805 C 3.4741524 2.5118351 0.2006522 H 4.5468526 2.6341701 0.2538805 C 2.5174422 3.4767429 0.2161352 H 2.6511527 4.5475683 0.2810615 C -3.4066847 0.0000000 0.1229025 C 0.0000000 -3.4282083 0.1493007 C 3.4066847 0.0000000 0.1229025 C 0.0000000 3.4282083 0.1493007 H 0.0000000 4.5113890 0.2013732 H 4.4904120 0.0000000 0.1642952 H 0.0000000 -4.5113890 0.2013732 H -4.4904120 0.0000000 0.1642952 C 0.0000000 0.0000000 -2.4582479 sym C2v(a1,b1,b2,a2): 35/33,24,24/23,19/18 -- # A7: [Co(ipimpy)2](2+) model 47 * A7, doublet C 0.0000000 1.1683790 -2.6181202 N 0.0000000 0.0000000 -1.9740499 C 0.0000000 -1.1683790 -2.6181202 C 0.0000000 -1.2064875 -4.0036753 C 0.0000000 0.0000000 -4.6932815 C 0.0000000 1.2064875 -4.0036753 Co 0.0000000 0.0000000 -0.1117412 N 0.0000000 1.9648143 -0.4386497 C 0.0000000 2.9881824 0.5760782 H 0.0000000 3.9897902 0.1435238 C 0.0000000 -2.2833393 -1.6759083 N 0.0000000 -1.9648143 -0.4386497 C 0.0000000 -2.9881824 0.5760782 H -0.8818744 -2.8608270 1.2075529 C 0.0000000 2.2833393 -1.6759083 N -2.2116102 0.0000000 0.4031509 C -2.3601928 0.0000000 1.6604363 C -1.1588843 0.0000000 2.5019676 N 0.0000000 0.0000000 1.8374045 C 1.1588843 0.0000000 2.5019676 C 1.1966460 0.0000000 3.8892147 C 0.0000000 0.0000000 4.5884523 C -1.1966460 0.0000000 3.8892147 C 2.3601928 0.0000000 1.6604363 N 2.2116102 0.0000000 0.4031509 C 3.3537862 0.0000000 -0.4687258 H 4.3021753 0.0000000 0.0754588 C -3.3537862 0.0000000 -0.4687258 H -3.3040459 -0.8791587 -1.1162721 H -4.3021753 0.0000000 0.0754588 H 3.3040459 0.8791587 -1.1162721 H 0.0000000 -3.9897902 0.1435238 H 0.8818744 2.8608270 1.2075529 H -3.3040459 0.8791587 -1.1162721 H -3.3370545 0.0000000 2.1467182 H -2.1497485 0.0000000 4.4024197 H 0.0000000 0.0000000 5.6710314 H 2.1497485 0.0000000 4.4024197 H 3.3370545 0.0000000 2.1467182 H 3.3040459 -0.8791587 -1.1162721 H 0.8818744 -2.8608270 1.2075529 H 0.0000000 -3.3162886 -2.0163255 H 0.0000000 -2.1535923 -4.5269036 H 0.0000000 0.0000000 -5.7757454 H 0.0000000 2.1535923 -4.5269036 H 0.0000000 3.3162886 -2.0163255 H -0.8818744 2.8608270 1.2075529 sym C2v(a1,b1,b2,a2): 46/45,23,23,7 -- 47 * A7, quartet C -0.1864141 -2.7506648 -0.9288479 N -0.7215772 -1.9063951 -0.0560414 C -1.7293502 -2.2616324 0.7295018 C -2.2782962 -3.5350665 0.6590023 C -1.7399146 -4.4270897 -0.2571063 C -0.6772930 -4.0400228 -1.0644647 Co -0.0000000 0.0000000 0.0623658 N 1.3025832 -0.9961839 -1.4148889 C 2.4108404 -0.3957818 -2.1099561 H 2.8734373 -1.0762074 -2.8285406 C -2.1536679 -1.1981779 1.6468551 N -1.5382839 -0.0883260 1.5914265 C -1.9069080 0.9850083 2.4794550 H -2.2600838 1.8316974 1.8859767 C 0.9475693 -2.1859983 -1.6788890 N -1.3025832 0.9961839 -1.4148889 C -0.9475693 2.1859983 -1.6788890 C 0.1864141 2.7506648 -0.9288479 N 0.7215772 1.9063951 -0.0560414 C 1.7293502 2.2616324 0.7295018 C 2.2782962 3.5350665 0.6590023 C 1.7399146 4.4270897 -0.2571063 C 0.6772930 4.0400228 -1.0644647 C 2.1536679 1.1981779 1.6468551 N 1.5382839 0.0883260 1.5914265 C 1.9069080 -0.9850083 2.4794550 H 2.6836125 -0.6908503 3.1890059 C -2.4108404 0.3957818 -2.1099561 H -3.1553163 0.0750054 -1.3773781 H -2.8734373 1.0762074 -2.8285406 H 2.2600838 -1.8316974 1.8859767 H -2.6836125 0.6908503 3.1890059 H 3.1553163 -0.0750054 -1.3773781 H -2.0607221 -0.4992118 -2.6301888 H -1.4517067 2.8012115 -2.4244190 H 0.2367992 4.7236596 -1.7788900 H 2.1435725 5.4284188 -0.3390776 H 3.0992620 3.8175763 1.3053736 H 2.9656935 1.3881500 2.3485712 H 1.0188558 -1.3161075 3.0224866 H -1.0188558 1.3161075 3.0224866 H -2.9656935 -1.3881500 2.3485712 H -3.0992620 -3.8175763 1.3053736 H -2.1435725 -5.4284188 -0.3390776 H -0.2367992 -4.7236596 -1.7788900 H 1.4517067 -2.8012115 -2.4244190 H 2.0607221 0.4992118 -2.6301888 sym C2(a,b): 51/49,49/48 -- # A8: [Ni(acac)(Cp*)] 40 * A8, singlet C -1.0938909 -1.6355473 -0.6927372 C 0.2968185 -1.6888075 -1.1301620 C 1.1351887 -1.8660281 0.0000000 C 0.2968185 -1.6888075 1.1301620 C -1.0938909 -1.6355473 0.6927372 Ni 0.1637099 0.0301141 0.0000000 O 0.1853714 1.2632124 1.4059065 C 0.1648191 2.5181987 1.2384291 C 0.1515552 3.1692287 0.0000000 C 0.1648191 2.5181987 -1.2384291 O 0.1853714 1.2632124 -1.4059065 H 0.1333591 4.2503280 0.0000000 C 0.1549349 3.3307969 2.4973836 C 0.1549349 3.3307969 -2.4973836 C 0.7124308 -1.6965304 2.5589359 C 2.6038087 -2.1172622 0.0000000 C 0.7124308 -1.6965304 -2.5589359 C -2.2520544 -1.5195688 -1.6198647 C -2.2520544 -1.5195688 1.6198647 H 0.1176281 4.4005349 2.2985101 H -0.7075028 3.0430259 3.1036646 H 1.0515450 3.1024008 3.0793998 H 0.1176281 4.4005349 -2.2985101 H 1.0515450 3.1024008 -3.0793998 H -0.7075028 3.0430259 -3.1036646 H 2.8241875 -3.1908469 0.0000000 H 3.0845112 -1.6879359 -0.8810478 H 3.0845112 -1.6879359 0.8810478 H 0.4492063 -2.6454205 3.0382133 H 1.7890859 -1.5569192 2.6635002 H 0.2146704 -0.8973755 3.1125054 H 0.4492063 -2.6454205 -3.0382133 H 0.2146704 -0.8973755 -3.1125054 H 1.7890859 -1.5569192 -2.6635002 H -2.3845110 -2.4333781 2.2088059 H -2.1085250 -0.7004321 2.3301568 H -3.1804385 -1.3340195 1.0782025 H -2.3845110 -2.4333781 -2.2088059 H -3.1804385 -1.3340195 -1.0782025 H -2.1085250 -0.7004321 -2.3301568 sym Cs(a',a"): 47,31 -- 40 * A8, triplet C -1.1037326 -1.7094222 -0.7159766 C 0.2430849 -1.7869922 -1.1557589 C 1.0805735 -1.8132061 0.0000000 C 0.2430849 -1.7869922 1.1557589 C -1.1037326 -1.7094222 0.7159766 Ni -0.0354933 0.0342022 0.0000000 O 0.0624707 1.3815469 1.4083343 C 0.1784584 2.6321829 1.2401531 C 0.2371367 3.2779726 0.0000000 C 0.1784584 2.6321829 -1.2401531 O 0.0624707 1.3815469 -1.4083343 H 0.3359652 4.3549516 0.0000000 C 0.2613406 3.4515691 2.4931241 C 0.2613406 3.4515691 -2.4931241 C 0.7013079 -1.8140663 2.5728587 C 2.5679067 -1.9118583 0.0000000 C 0.7013079 -1.8140663 -2.5728587 C -2.3101463 -1.6668432 -1.5899743 C -2.3101463 -1.6668432 1.5899743 H 0.3051950 4.5205405 2.2903078 H -0.6036416 3.2344611 3.1242869 H 1.1523851 3.1550128 3.0531818 H 0.3051950 4.5205405 -2.2903078 H 1.1523851 3.1550128 -3.0531818 H -0.6036416 3.2344611 -3.1242869 H 2.8944342 -2.9577045 0.0000000 H 3.0020327 -1.4374316 -0.8820697 H 3.0020327 -1.4374316 0.8820697 H 0.7275813 -2.8368904 2.9644047 H 1.7058968 -1.4001243 2.6757529 H 0.0379935 -1.2335102 3.2165865 H 0.7275813 -2.8368904 -2.9644047 H 0.0379935 -1.2335102 -3.2165865 H 1.7058968 -1.4001243 -2.6757529 H -2.6739087 -2.6760136 1.8130347 H -2.0955962 -1.1809519 2.5436242 H -3.1309795 -1.1252448 1.1157694 H -2.6739087 -2.6760136 -1.8130347 H -3.1309795 -1.1252448 -1.1157694 H -2.0955962 -1.1809519 -2.5436242 sym C2(a',a"): 47/46,32/31 -- # A9: [MnCp2] 21 * A9, doublet Mn 0.0000000 0.0000000 -0.0352564 C 0.0000000 -1.7778288 1.2016628 H 0.0000000 -1.7295267 2.2819230 C -1.1456592 -1.7397964 0.3761754 C -0.7132063 -1.7179763 -0.9781862 C 0.7132063 -1.7179763 -0.9781862 C 1.1456592 -1.7397964 0.3761754 C 0.0000000 1.7778288 1.2016628 C 1.1456592 1.7397964 0.3761754 C 0.7132063 1.7179763 -0.9781862 C -0.7132063 1.7179763 -0.9781862 C -1.1456592 1.7397964 0.3761754 H -2.1705090 -1.7343831 0.7176046 H -1.3515826 -1.7496078 -1.8485727 H 1.3515826 -1.7496078 -1.8485727 H 2.1705090 -1.7343831 0.7176046 H 0.0000000 1.7295267 2.2819230 H 2.1705090 1.7343831 0.7176046 H 1.3515826 1.7496078 -1.8485727 H -1.3515826 1.7496078 -1.8485727 H -2.1705090 1.7343831 0.7176046 sym C2v(a1,b1,b2,a2): 18/17,10,13,7 -- 21 * A9, sextet Mn 0.0000000 0.0000000 0.0000000 C 1.2051932 0.0000000 2.0613518 H 2.2864178 0.0000000 2.0595115 C 0.3724252 1.1462068 2.0613518 C -0.9750217 0.7083948 2.0613518 C -0.9750217 -0.7083948 2.0613518 C 0.3724252 -1.1462068 2.0613518 C 1.2051932 0.0000000 -2.0613518 C 0.3724252 -1.1462068 -2.0613518 C -0.9750217 -0.7083948 -2.0613518 C -0.9750217 0.7083948 -2.0613518 C 0.3724252 1.1462068 -2.0613518 H 0.7065420 2.1745125 2.0595115 H -1.8497508 1.3439227 2.0595115 H -1.8497508 -1.3439227 2.0595115 H 0.7065420 -2.1745125 2.0595115 H 2.2864178 0.0000000 -2.0595115 H 0.7065420 -2.1745125 -2.0595115 H -1.8497508 -1.3439227 -2.0595115 H -1.8497508 1.3439227 -2.0595115 H 0.7065420 2.1745125 -2.0595115 sym D5h(a1',e1',e2',a2",e1",e2"): 8/7,6,4/3,6,5/4,3 sym C2v(a1,b1,b2,a2): 18/16,10/9,14/13,8/7 -- # B1: [Fe(CN)6](3-) 13 * B1, doublet Fe 0.000000 -0.000000 0.000000 C -1.943320 -0.000000 0.000000 C -0.000000 1.943320 0.000000 C 0.000000 -1.943320 0.000000 C 0.000000 -0.000000 -1.932413 C 0.000000 -0.000000 1.932413 C 1.943320 0.000000 0.000000 N -3.103610 -0.000000 0.000000 N -0.000000 3.103610 0.000000 N 0.000000 -3.103610 0.000000 N 0.000000 -0.000000 -3.093973 N 0.000000 -0.000000 3.093973 N 3.103610 0.000000 0.000000 sym D4(a1g,b2g,b1g,b2g,eg,a2u,b1u,eu): 13,1,2/1,5,3,8,1,9 sym D2h(ag,b3u,b2u,b1g,b1u,b2g,b3g,au): 18,9,9,3/2,9,3,3,0 -- : B1, quartet (ve) sym D2h(ag,b3u,b2u,b1g,b1u,b2g,b3g,au): 19/18,9,9,3/2,9,3,3/2,0 -- # B2: [Fe(CN)6](4-) 13 * B2, singlet (orientation [1]) Fe 0.0000000 -0.0000000 -0.0000000 C 0.0000000 0.0000000 1.9123612 C 0.0000000 1.9123612 0.0000000 C -0.0000000 -1.9123612 0.0000000 C -1.9123612 0.0000000 0.0000000 C 1.9123612 -0.0000000 -0.0000000 C -0.0000000 0.0000000 -1.9123612 N -0.0000000 0.0000000 3.0807918 N 0.0000000 3.0807918 0.0000000 N -0.0000000 -3.0807918 0.0000000 N -3.0807918 0.0000000 -0.0000000 N 3.0807918 -0.0000000 -0.0000000 N 0.0000000 0.0000000 -3.0807918 13 * B2, singlet (orientation [2]) Fe 0.0000000 0.0000000 0.0000000 C 1.3522436 -1.3522436 0.0000000 C 0.0000000 0.0000000 1.9123612 C 0.0000000 0.0000000 -1.9123612 C -1.3522436 -1.3522436 0.0000000 C 1.3522436 1.3522436 0.0000000 C -1.3522436 1.3522436 0.0000000 N 2.1784488 -2.1784488 0.0000000 N 0.0000000 0.0000000 3.0807918 N 0.0000000 0.0000000 -3.0807918 N -2.1784488 -2.1784488 0.0000000 N 2.1784488 2.1784488 0.0000000 N -2.1784488 2.1784488 0.0000000 sym Oh(a1g,eg,t1g,t2g,t1u,t2u): 8,5,1,2,8,1 sym D2h[1](ag,b2g,b1g,b3g,au,b2u,b1u,b3u): 18,3,3,3,0,9,9,9 sym D2h[2](ag,b3u,b2u,b1g,b1u,b2g,b3g,au): 15,9,9,6,8,3,3,1 -- : B2, triplet (ve) sym D2h[1](ag,b2g,b1g,b3g,au,b2u,b1u,b3u): 19/18,3/2,3,3,0,9,9,9 sym D2h[2](ag,b3u,b2u,b1g,b1u,b2g,b3g,au): 15/14,9,9,7/6,8,3,3,1 -- # B3: [Co(en)3](3+) 37 * B3, singlet Co 0.0000000 0.0000000 0.0000000 C 2.7147372 0.0609051 -0.7481082 C 2.7147372 -0.0609051 0.7481082 H 1.5570644 1.7232406 -1.0199120 H 3.5681428 0.6335522 -1.1101085 H 1.2724169 0.5808242 -2.1154442 H 2.7412655 -0.9228818 -1.2167971 H 1.5570644 -1.7232406 1.0199120 H 2.7412655 0.9228818 1.2167971 H 1.2724169 -0.5808242 2.1154442 H 3.5681428 -0.6335522 1.1101085 N 1.4436769 0.7183876 -1.1232060 N 1.4436769 -0.7183876 1.1232060 N -1.3439804 0.8910671 -1.1232060 N -0.0996965 -1.6094547 -1.1232060 N -0.0996965 1.6094547 1.1232060 N -1.3439804 -0.8910671 1.1232060 C -1.4101140 2.3205788 -0.7481082 H -2.2709023 0.4868371 -1.0199120 H -1.1392169 0.8115333 -2.1154442 C -1.3046232 -2.3814840 -0.7481082 H 0.7138379 -2.2100776 -1.0199120 H -0.1332000 -1.3923575 -2.1154442 C -1.3046232 2.3814840 0.7481082 H 0.7138379 2.2100776 1.0199120 H -0.1332000 1.3923575 2.1154442 C -1.4101140 -2.3205788 0.7481082 H -2.2709023 -0.4868371 1.0199120 H -1.1392169 -0.8115333 2.1154442 H -2.3327437 2.7733263 -1.1101085 H -0.5713936 2.8354464 -1.2167971 H -1.2353992 -3.4068784 -1.1101085 H -2.1698718 -1.9125646 -1.2167971 H -2.1698718 1.9125646 1.2167971 H -1.2353992 3.4068784 1.1101085 H -0.5713936 -2.8354464 1.2167971 H -2.3327437 -2.7733263 1.1101085 sym D3(a1,a2,e): 13,10,20 sym C2(a,b): 33,30 -- : B3, triplet (ve) sym C2(a,b): 33/32,31/30 -- # B4: [Co(acac)3] 43 * B4, singlet Co -0.0000000 0.0000000 0.0059517 C 0.5611873 1.0980851 -2.5026222 C 1.7780165 2.3267497 2.9451246 C -2.6718621 0.5557073 0.6121613 C -1.6264681 -1.2788408 1.8868669 C -2.7099240 -0.4592431 1.5685782 C -3.9003971 1.3701685 0.3516686 C -1.7780165 -2.3267497 2.9451246 C -0.5611873 -1.0980851 -2.5026222 C 0.0000000 0.0000000 -3.1551509 C 1.1421240 2.2176549 -3.3085358 C -1.1421240 -2.2176549 -3.3085358 C 1.6264681 1.2788408 1.8868669 C 2.6718621 -0.5557073 0.6121613 C 2.7099240 0.4592431 1.5685782 C 3.9003971 -1.3701685 0.3516686 H 2.7800887 2.3403391 3.3696708 H 1.5507845 3.3061589 2.5171859 H 1.0500074 2.1412310 3.7387747 H -3.6376433 -0.6170069 2.0991874 H -4.7337811 1.0670815 0.9826213 H -4.1830775 1.2655073 -0.6988149 H -3.6770465 2.4255933 0.5252222 H -2.7800887 -2.3403391 3.3696708 H -1.5507845 -3.3061589 2.5171859 H -1.0500074 -2.1412310 3.7387747 H 0.0000000 -0.0000000 -4.2356791 H 1.0460694 2.0443423 -4.3786794 H 0.6392344 3.1509465 -3.0439649 H 2.1983054 2.3326157 -3.0524535 H -1.0460694 -2.0443423 -4.3786794 H -2.1983054 -2.3326157 -3.0524535 H -0.6392344 -3.1509465 -3.0439649 H 3.6376433 0.6170069 2.0991874 H 4.7337811 -1.0670815 0.9826213 H 4.1830775 -1.2655073 -0.6988149 H 3.6770465 -2.4255933 0.5252222 O -1.6636250 0.8740529 -0.0845065 O -0.4811720 -1.2261540 1.3497452 O 1.6636250 -0.8740529 -0.0845065 O 0.6317153 1.2520444 -1.2479365 O -0.6317153 -1.2520444 -1.2479365 O 0.4811720 1.2261540 1.3497452 sym C2(a,b): 48,45 -- : B4, triplet (ve) sym C2(a,b): 48/47,46/45 -- # C1: [Fe(acac)3] 43 * C1, sextet Fe 0.0000000 0.0000000 -0.1640677 C -1.6191280 1.9041343 -3.6798410 H -2.6719213 1.7835235 -3.4127712 H -1.4974565 1.7658182 -4.7526648 H -1.3315177 2.9227798 -3.4078998 C -0.8000234 0.9387555 -2.8816098 O -0.8980578 1.0493358 -1.6232653 C -0.0000000 0.0000000 -3.5381792 H 0.0000000 -0.0000000 -4.6190528 C 0.8000234 -0.9387555 -2.8816098 O 0.8980578 -1.0493358 -1.6232653 C 1.6191280 -1.9041343 -3.6798410 H 2.6719213 -1.7835235 -3.4127712 H 1.4974565 -1.7658182 -4.7526648 H 1.3315177 -2.9227798 -3.4078998 C 3.1416434 2.8282440 0.6708656 H 3.5846236 2.8698070 -0.3272253 H 3.9270023 2.8997695 1.4211566 H 2.4699674 3.6851797 0.7624556 C 2.3435627 1.5685615 0.7980325 O 1.4273445 1.4122742 -0.0630556 C 2.6448136 0.6569681 1.8119922 H 3.4495764 0.9005853 2.4909516 C 2.0072578 -0.5777277 1.9656169 O 1.0616146 -0.9990964 1.2364092 C 2.4536327 -1.5076876 3.0507679 H 1.6031108 -1.7297639 3.7001079 H 3.2674954 -1.0948803 3.6446299 H 2.7717522 -2.4521332 2.6022307 C -2.4536327 1.5076876 3.0507679 H -1.6031108 1.7297639 3.7001079 H -3.2674954 1.0948803 3.6446299 H -2.7717522 2.4521332 2.6022307 O -1.0616146 0.9990964 1.2364092 C -2.0072578 0.5777277 1.9656169 C -2.6448136 -0.6569681 1.8119922 H -3.4495764 -0.9005853 2.4909516 C -2.3435627 -1.5685615 0.7980325 O -1.4273445 -1.4122742 -0.0630556 C -3.1416434 -2.8282440 0.6708656 H -3.5846236 -2.8698070 -0.3272253 H -3.9270023 -2.8997695 1.4211566 H -2.4699674 -3.6851797 0.7624556 sym C2(a,b): 49/46,46/44 -- : quartet (ve) sym C2(a,b): 49/47,45/44 -- # C2: [Fe(ox)3](3-) 19 * C2, sextet Fe -0.0000000 0.0000000 0.0000000 O -1.3366622 -1.0348015 -1.1311532 O -1.3366622 1.0348015 1.1311532 C 2.7349583 0.3844073 0.6799700 O -2.4906872 2.9377167 1.2156489 O -1.2987937 3.6258568 -1.2156489 C -1.0345726 2.5607470 -0.6799700 C -1.7003856 -2.1763397 -0.6799700 C 2.7349583 -0.3844073 -0.6799700 O -2.4906872 -2.9377167 -1.2156489 C -1.0345726 -2.5607470 0.6799700 O -0.2278333 -1.6749842 1.1311532 O 1.5644955 0.6401827 1.1311532 O 3.7894809 -0.6881401 -1.2156489 O -0.2278333 1.6749842 -1.1311532 C -1.7003856 2.1763397 0.6799700 O 3.7894809 0.6881401 1.2156489 O -1.2987937 -3.6258568 1.2156489 O 1.5644955 -0.6401827 -1.1311532 sym D3(a1,a2,e): 16/15,13,27/25 sym C2(a,b): 43/40,40/38 -- : quartet (ve) sym C2(a,b): 43/41,39/38 -- # C3: [Mn(en)3](2+) 37 * C3, sextet Mn 0.0000000 0.0000000 0.0000000 N -0.3253867 -1.8854257 1.2659836 N -0.3253867 1.8854257 -1.2659836 H 0.4761164 -2.5067023 1.2155273 H 0.4761164 2.5067023 -1.2155273 H -0.4448109 -1.6828063 2.2523622 H -0.4448109 1.6828063 -2.2523622 N -1.4701332 -1.2245059 -1.2659836 N -1.4701332 1.2245059 1.2659836 H -2.4089261 -0.8410223 -1.2155273 H -2.4089261 0.8410223 1.2155273 H -1.2349476 -1.2266207 -2.2523622 H -1.2349476 1.2266207 2.2523622 N 1.7955199 -0.6609197 -1.2659836 N 1.7955199 0.6609197 1.2659836 H 1.9328097 -1.6656800 -1.2155273 H 1.9328097 1.6656800 1.2155273 H 1.6797585 -0.4561856 -2.2523622 H 1.6797585 0.4561856 2.2523622 C -1.4833586 -2.6019666 -0.7557031 C -1.4833586 2.6019666 0.7557031 H -0.5723906 -3.0989268 -1.0999065 H -0.5723906 3.0989268 1.0999065 H -2.3336237 -3.1743097 -1.1363003 H -2.3336237 3.1743097 1.1363003 C -1.5116899 -2.5856095 0.7557031 C -1.5116899 2.5856095 -0.7557031 H -2.3975541 -2.0451682 1.0999065 H -2.3975541 2.0451682 -1.0999065 H -1.5822210 -3.6081322 1.1363003 H -1.5822210 3.6081322 -1.1363003 C 2.9950485 0.0163571 -0.7557031 C 2.9950485 -0.0163571 0.7557031 H 2.9699446 1.0537586 -1.0999065 H 2.9699446 -1.0537586 1.0999065 H 3.9158447 -0.4338225 -1.1363003 H 3.9158447 0.4338225 1.1363003 sym C2(a,b): 34/31,31/28 -- : quartet (ve) sym C2(a,b): 34/32,30/29 -- # C4: [Fe(H2O)6](2+) 19 * C4, quintet Fe -0.0000000 0.0000000 0.0000000 O 0.0368054 -0.0048256 2.1341769 H 0.8750003 -0.2229031 2.5571743 H -0.6452354 -0.4376722 2.6592330 O -0.6835183 -1.9991961 -0.0211179 H -0.3984802 -2.6499247 0.6296618 H -0.7929049 -2.4759950 -0.8513206 O 2.0054450 -0.6908739 0.0256393 H 2.3062862 -1.4504611 -0.4849990 H 2.7206734 -0.0455504 -0.0029319 O -0.0368054 0.0048256 -2.1341769 H -0.8750003 0.2229031 -2.5571743 H 0.6452354 0.4376722 -2.6592330 O 0.6835183 1.9991961 0.0211179 H 0.3984802 2.6499247 -0.6296618 H 0.7929049 2.4759950 0.8513206 O -2.0054450 0.6908739 -0.0256393 H -2.3062862 1.4504611 0.4849990 H -2.7206734 0.0455504 0.0029319 sym Ci(ag,au): 23/19,21/21 -- : triplet (ve) sym Ci(ag,au): 22/20,21/21 --